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 3ov3_1_B DATA FIRST_RESID 3 DATA SEQUENCE NLHALRREQR AQGPATIMAI GTATPPNLYE QSTFPDFYFR VTNSDDKQEL DATA SEQUENCE KKKFRRMCEK TMVKKRYLHL TEEILKERPK LCSYKEASFD DRQDIVVEEI DATA SEQUENCE PRLAKEAAEK AIKEWGRPKS EITHLVFCSI SGIDMPGADY RLATLLGLPL DATA SEQUENCE TVNRLMIYSQ ACHMGAAMLR IAKDLAENNR GARVLVVACE ITVLSFRGPN DATA SEQUENCE EGDFEALAFQ AGFGDGAGAV VVGADPLEGI EKPIYEIAAA MQETVAESQG DATA SEQUENCE AVGGHLRAFG WTFYFLNQLP AIIADNLGRS LERALAPLGV REWNDVFWVA DATA SEQUENCE HPGNWAIIDA IEAKLQLSPD KLSTARHVFT EYGNMQSATV YFVMDELRKR DATA SEQUENCE SAVEGRSTTG DGLQWGVLLG FGPGLSIETV VLRSMPLHH 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.544 175.510 0.057 0.000 1.280 3 N CA 0.000 53.084 53.050 0.057 0.000 0.885 3 N CB 0.000 38.519 38.487 0.054 0.000 1.341 4 L N 1.928 123.190 121.223 0.066 0.000 2.529 4 L HA 0.329 4.669 4.340 0.000 0.000 0.223 4 L C 1.714 178.575 176.870 -0.015 0.000 1.113 4 L CA 1.483 56.337 54.840 0.023 0.000 0.861 4 L CB -0.818 41.245 42.059 0.007 0.000 1.012 4 L HN 0.379 nan 8.230 nan 0.000 0.461 5 H N -1.009 118.066 119.070 0.008 0.000 2.372 5 H HA 0.109 4.665 4.556 0.000 0.000 0.301 5 H C 2.194 177.527 175.328 0.009 0.000 1.065 5 H CA 1.456 57.508 56.048 0.008 0.000 1.364 5 H CB 0.090 29.856 29.762 0.007 0.000 1.406 5 H HN 0.397 nan 8.280 nan 0.000 0.521 6 A N 0.635 123.530 122.820 0.126 0.000 1.841 6 A HA -0.195 4.125 4.320 0.000 0.000 0.216 6 A C 2.296 179.903 177.584 0.040 0.000 1.199 6 A CA 1.784 53.862 52.037 0.068 0.000 0.621 6 A CB -1.095 17.937 19.000 0.052 0.000 0.835 6 A HN 0.357 nan 8.150 nan 0.000 0.445 7 L N -0.808 120.432 121.223 0.029 0.000 2.043 7 L HA -0.218 4.122 4.340 0.000 0.000 0.212 7 L C 2.607 179.479 176.870 0.003 0.000 1.075 7 L CA 2.253 57.101 54.840 0.014 0.000 0.752 7 L CB -0.379 41.686 42.059 0.010 0.000 0.891 7 L HN 0.461 nan 8.230 nan 0.000 0.432 8 R N -0.284 120.207 120.500 -0.014 0.000 2.113 8 R HA -0.222 4.118 4.340 0.000 0.000 0.244 8 R C 2.387 178.682 176.300 -0.009 0.000 1.142 8 R CA 1.886 57.966 56.100 -0.033 0.000 0.953 8 R CB -0.337 29.907 30.300 -0.094 0.000 0.860 8 R HN 0.269 nan 8.270 nan 0.000 0.438 9 R N -0.245 120.260 120.500 0.009 0.000 2.120 9 R HA -0.105 4.235 4.340 0.000 0.000 0.234 9 R C 2.164 178.474 176.300 0.016 0.000 1.123 9 R CA 1.767 57.878 56.100 0.018 0.000 0.975 9 R CB -0.116 30.202 30.300 0.030 0.000 0.866 9 R HN 0.440 nan 8.270 nan 0.000 0.446 10 E N 0.100 120.309 120.200 0.015 0.000 2.072 10 E HA -0.175 4.175 4.350 0.000 0.000 0.190 10 E C 2.059 178.667 176.600 0.015 0.000 0.982 10 E CA 0.820 57.229 56.400 0.015 0.000 0.803 10 E CB 0.100 29.809 29.700 0.015 0.000 0.755 10 E HN 0.354 nan 8.360 nan 0.000 0.453 11 Q N 0.654 120.461 119.800 0.012 0.000 2.119 11 Q HA -0.105 4.235 4.340 0.000 0.000 0.201 11 Q C 0.979 176.988 176.000 0.015 0.000 0.972 11 Q CA 0.788 56.599 55.803 0.014 0.000 0.847 11 Q CB -0.056 28.688 28.738 0.010 0.000 0.903 11 Q HN 0.176 nan 8.270 nan 0.000 0.433 12 R N 0.080 120.586 120.500 0.010 0.000 2.531 12 R HA 0.554 4.894 4.340 0.000 0.000 0.273 12 R C -0.435 175.872 176.300 0.011 0.000 1.070 12 R CA -0.106 55.999 56.100 0.007 0.000 1.112 12 R CB 0.673 30.974 30.300 0.002 0.000 1.049 12 R HN -0.109 nan 8.270 nan 0.000 0.508 13 A N 1.008 123.833 122.820 0.008 0.000 2.249 13 A HA 0.076 4.396 4.320 0.000 0.000 0.281 13 A C 0.740 178.331 177.584 0.012 0.000 1.127 13 A CA -0.276 51.768 52.037 0.011 0.000 0.833 13 A CB 0.866 19.870 19.000 0.007 0.000 1.140 13 A HN 0.940 nan 8.150 nan 0.000 0.502 14 Q N -0.970 118.839 119.800 0.015 0.000 2.481 14 Q HA 0.290 4.630 4.340 0.000 0.000 0.219 14 Q C 0.935 176.946 176.000 0.018 0.000 0.920 14 Q CA 1.077 56.889 55.803 0.016 0.000 0.915 14 Q CB 0.034 28.782 28.738 0.017 0.000 1.057 14 Q HN 0.930 nan 8.270 nan 0.000 0.581 15 G N 0.774 109.586 108.800 0.019 0.000 2.568 15 G HA2 0.501 4.461 3.960 0.000 0.000 0.293 15 G HA3 0.501 4.461 3.960 0.000 0.000 0.293 15 G C -2.431 172.483 174.900 0.022 0.000 1.347 15 G CA -1.216 43.898 45.100 0.022 0.000 1.039 15 G HN 0.219 nan 8.290 nan 0.000 0.523 16 P HA 0.351 nan 4.420 nan 0.000 0.274 16 P C -0.193 177.121 177.300 0.023 0.000 1.237 16 P CA -0.091 63.028 63.100 0.031 0.000 0.793 16 P CB 1.008 32.737 31.700 0.049 0.000 0.977 17 A N 2.131 124.960 122.820 0.015 0.000 2.498 17 A HA 0.453 4.773 4.320 0.000 0.000 0.239 17 A C 0.684 178.281 177.584 0.022 0.000 1.068 17 A CA 0.378 52.418 52.037 0.005 0.000 0.766 17 A CB -0.691 18.305 19.000 -0.007 0.000 1.003 17 A HN 0.680 nan 8.150 nan 0.000 0.497 18 T N -0.013 114.551 114.554 0.016 0.000 2.876 18 T HA 0.630 4.980 4.350 0.000 0.000 0.289 18 T C -0.395 174.317 174.700 0.020 0.000 1.014 18 T CA -0.567 61.551 62.100 0.031 0.000 0.986 18 T CB 0.751 69.633 68.868 0.025 0.000 1.021 18 T HN 0.411 nan 8.240 nan 0.000 0.458 19 I N 3.530 124.132 120.570 0.054 0.000 2.379 19 I HA 0.194 4.364 4.170 0.000 0.000 0.290 19 I C 1.280 177.400 176.117 0.006 0.000 1.063 19 I CA -0.317 61.010 61.300 0.046 0.000 1.351 19 I CB 0.764 38.850 38.000 0.144 0.000 1.410 19 I HN 0.698 nan 8.210 nan 0.000 0.505 20 M N 5.327 124.903 119.600 -0.040 0.000 2.461 20 M HA 0.348 4.828 4.480 0.000 0.000 0.255 20 M C 0.325 176.626 176.300 0.001 0.000 1.137 20 M CA 0.281 55.571 55.300 -0.018 0.000 1.086 20 M CB 0.538 33.122 32.600 -0.027 0.000 1.356 20 M HN 0.725 nan 8.290 nan 0.000 0.487 21 A N 0.682 123.479 122.820 -0.039 0.000 2.597 21 A HA 0.755 5.075 4.320 0.000 0.000 0.292 21 A C -1.695 175.871 177.584 -0.031 0.000 1.057 21 A CA -0.695 51.332 52.037 -0.017 0.000 0.674 21 A CB 1.230 20.237 19.000 0.012 0.000 1.278 21 A HN 0.194 nan 8.150 nan 0.000 0.416 22 I N 0.729 121.285 120.570 -0.024 0.000 2.586 22 I HA 0.608 4.778 4.170 0.000 0.000 0.288 22 I C 0.314 176.386 176.117 -0.074 0.000 1.147 22 I CA -0.403 60.880 61.300 -0.028 0.000 1.047 22 I CB 2.458 40.468 38.000 0.017 0.000 1.244 22 I HN 0.894 nan 8.210 nan 0.000 0.429 23 G N 2.852 111.581 108.800 -0.120 0.000 2.481 23 G HA2 0.837 4.797 3.960 0.000 0.000 0.315 23 G HA3 0.837 4.797 3.960 0.000 0.000 0.315 23 G C -0.852 173.895 174.900 -0.254 0.000 1.231 23 G CA -0.576 44.431 45.100 -0.156 0.000 0.968 23 G HN 0.572 nan 8.290 nan 0.000 0.482 24 T N -2.336 112.020 114.554 -0.329 0.000 2.896 24 T HA 0.870 5.220 4.350 0.000 0.000 0.297 24 T C -0.482 174.033 174.700 -0.308 0.000 1.108 24 T CA -0.397 61.380 62.100 -0.538 0.000 1.004 24 T CB 2.067 70.201 68.868 -1.223 0.000 1.159 24 T HN 1.878 nan 8.240 nan 0.000 0.499 25 A N 1.167 123.883 122.820 -0.172 0.000 2.594 25 A HA 0.944 5.264 4.320 0.000 0.000 0.295 25 A C -0.121 177.560 177.584 0.162 0.000 1.071 25 A CA -0.588 51.449 52.037 -0.000 0.000 0.685 25 A CB 1.454 20.445 19.000 -0.015 0.000 1.285 25 A HN 1.632 nan 8.150 nan 0.000 0.405 26 T N -1.036 113.579 114.554 0.101 0.000 2.864 26 T HA 0.855 5.205 4.350 0.000 0.000 0.289 26 T C -3.074 171.687 174.700 0.102 0.000 1.082 26 T CA -1.984 60.185 62.100 0.115 0.000 1.009 26 T CB 1.326 70.196 68.868 0.003 0.000 1.234 26 T HN 0.344 nan 8.240 nan 0.000 0.526 27 P HA 0.273 nan 4.420 nan 0.000 0.272 27 P C -1.790 175.630 177.300 0.199 0.000 1.240 27 P CA -1.484 61.740 63.100 0.205 0.000 0.791 27 P CB 0.148 32.012 31.700 0.273 0.000 0.978 28 P HA -0.030 nan 4.420 nan 0.000 0.245 28 P C -0.460 176.960 177.300 0.200 0.000 1.212 28 P CA 0.987 64.175 63.100 0.146 0.000 0.774 28 P CB 0.249 32.008 31.700 0.099 0.000 0.999 29 N N 1.255 120.107 118.700 0.253 0.000 2.457 29 N HA 0.169 4.909 4.740 0.000 0.000 0.250 29 N C -0.374 175.236 175.510 0.167 0.000 0.982 29 N CA -0.561 52.588 53.050 0.166 0.000 0.941 29 N CB 1.465 40.046 38.487 0.157 0.000 1.120 29 N HN 0.022 nan 8.380 nan 0.000 0.505 30 L N 3.539 124.749 121.223 -0.021 0.000 2.360 30 L HA 0.226 4.566 4.340 0.000 0.000 0.276 30 L C -1.204 175.419 176.870 -0.412 0.000 1.121 30 L CA -0.039 54.663 54.840 -0.229 0.000 0.845 30 L CB -0.285 41.697 42.059 -0.128 0.000 1.143 30 L HN 0.368 nan 8.230 nan 0.000 0.452 31 Y N 4.026 124.117 120.300 -0.350 0.000 2.686 31 Y HA 0.361 4.911 4.550 0.000 0.000 0.331 31 Y C 0.221 175.976 175.900 -0.241 0.000 0.996 31 Y CA -0.633 57.322 58.100 -0.242 0.000 1.293 31 Y CB 0.742 39.078 38.460 -0.207 0.000 1.092 31 Y HN 0.612 nan 8.280 nan 0.000 0.524 32 E N 1.629 121.778 120.200 -0.084 0.000 2.384 32 E HA -0.067 4.283 4.350 0.000 0.000 0.266 32 E C 0.616 177.226 176.600 0.016 0.000 1.012 32 E CA -0.059 56.297 56.400 -0.073 0.000 0.901 32 E CB 1.023 30.684 29.700 -0.063 0.000 0.967 32 E HN 0.596 nan 8.360 nan 0.000 0.435 33 Q N 1.795 121.563 119.800 -0.052 0.000 2.331 33 Q HA -0.102 4.238 4.340 0.000 0.000 0.203 33 Q C 1.794 177.809 176.000 0.024 0.000 0.944 33 Q CA 1.375 57.157 55.803 -0.036 0.000 0.892 33 Q CB 0.160 28.803 28.738 -0.158 0.000 0.983 33 Q HN 0.570 nan 8.270 nan 0.000 0.482 34 S N -1.481 114.223 115.700 0.005 0.000 2.402 34 S HA -0.111 4.359 4.470 0.000 0.000 0.229 34 S C 1.756 176.398 174.600 0.070 0.000 1.021 34 S CA 1.303 59.511 58.200 0.013 0.000 0.974 34 S CB -0.530 62.664 63.200 -0.011 0.000 0.800 34 S HN 0.469 nan 8.310 nan 0.000 0.484 35 T N -2.669 111.953 114.554 0.113 0.000 3.129 35 T HA 0.340 4.690 4.350 0.000 0.000 0.267 35 T C 0.887 175.747 174.700 0.267 0.000 1.018 35 T CA -0.475 61.716 62.100 0.150 0.000 0.903 35 T CB -0.526 68.404 68.868 0.104 0.000 1.067 35 T HN 0.232 nan 8.240 nan 0.000 0.549 36 F N 3.373 123.425 119.950 0.170 0.000 2.146 36 F HA 0.205 4.732 4.527 -0.000 0.000 0.298 36 F C -1.134 174.971 175.800 0.509 0.000 1.096 36 F CA 0.416 58.601 58.000 0.308 0.000 1.275 36 F CB -0.838 38.286 39.000 0.207 0.000 1.008 36 F HN 0.159 nan 8.300 nan 0.000 0.480 37 P HA -0.171 nan 4.420 nan 0.000 0.215 37 P C 1.299 178.854 177.300 0.425 0.000 1.157 37 P CA 2.020 65.456 63.100 0.561 0.000 0.874 37 P CB -0.062 31.862 31.700 0.373 0.000 0.790 38 D N -1.153 119.404 120.400 0.262 0.000 2.156 38 D HA -0.213 4.427 4.640 0.000 0.000 0.190 38 D C 1.804 178.237 176.300 0.222 0.000 0.998 38 D CA 1.278 55.399 54.000 0.201 0.000 0.842 38 D CB -1.117 39.778 40.800 0.158 0.000 0.974 38 D HN 0.138 nan 8.370 nan 0.000 0.447 39 F N 0.465 120.466 119.950 0.084 0.000 2.120 39 F HA -0.317 4.210 4.527 -0.000 0.000 0.300 39 F C 2.386 178.203 175.800 0.029 0.000 1.095 39 F CA 1.380 59.418 58.000 0.064 0.000 1.249 39 F CB -0.410 38.655 39.000 0.108 0.000 0.995 39 F HN -0.009 nan 8.300 nan 0.000 0.480 40 Y N -0.508 119.748 120.300 -0.074 0.000 2.439 40 Y HA -0.102 4.448 4.550 -0.000 0.000 0.292 40 Y C 1.360 177.079 175.900 -0.301 0.000 1.130 40 Y CA 1.238 59.170 58.100 -0.280 0.000 1.254 40 Y CB -0.552 37.599 38.460 -0.516 0.000 1.000 40 Y HN 0.128 nan 8.280 nan 0.000 0.554 41 F N -0.799 118.993 119.950 -0.262 0.000 2.374 41 F HA 0.143 4.670 4.527 -0.000 0.000 0.291 41 F C 2.577 178.224 175.800 -0.255 0.000 1.084 41 F CA 0.778 58.601 58.000 -0.295 0.000 1.413 41 F CB -0.541 38.376 39.000 -0.138 0.000 1.099 41 F HN -0.206 nan 8.300 nan 0.000 0.534 42 R N 0.037 120.502 120.500 -0.059 0.000 2.080 42 R HA -0.166 4.174 4.340 0.000 0.000 0.236 42 R C 2.231 178.406 176.300 -0.209 0.000 1.137 42 R CA 1.808 57.841 56.100 -0.112 0.000 0.943 42 R CB -0.791 29.454 30.300 -0.091 0.000 0.846 42 R HN 0.221 nan 8.270 nan 0.000 0.431 43 V N 0.633 120.331 119.914 -0.361 0.000 2.951 43 V HA -0.091 4.029 4.120 0.000 0.000 0.255 43 V C 1.751 177.697 176.094 -0.245 0.000 1.088 43 V CA 2.006 64.100 62.300 -0.344 0.000 1.109 43 V CB 0.085 31.564 31.823 -0.572 0.000 0.724 43 V HN 0.662 nan 8.190 nan 0.000 0.471 44 T N -2.416 111.941 114.554 -0.329 0.000 3.235 44 T HA 0.116 4.466 4.350 0.000 0.000 0.251 44 T C 0.635 175.182 174.700 -0.254 0.000 1.060 44 T CA 0.438 62.352 62.100 -0.311 0.000 0.949 44 T CB -1.142 67.396 68.868 -0.550 0.000 1.020 44 T HN 0.647 nan 8.240 nan 0.000 0.564 45 N N 0.531 119.117 118.700 -0.191 0.000 2.716 45 N HA -0.153 4.587 4.740 0.000 0.000 0.250 45 N C -0.060 175.374 175.510 -0.126 0.000 1.033 45 N CA 0.774 53.748 53.050 -0.126 0.000 0.727 45 N CB -1.350 37.084 38.487 -0.089 0.000 0.950 45 N HN 0.416 nan 8.380 nan 0.000 0.541 46 S N -1.131 114.474 115.700 -0.158 0.000 2.651 46 S HA 0.121 4.591 4.470 0.000 0.000 0.246 46 S C 0.653 175.316 174.600 0.105 0.000 1.039 46 S CA -0.611 57.526 58.200 -0.105 0.000 1.013 46 S CB 0.581 63.575 63.200 -0.344 0.000 0.861 46 S HN 0.262 nan 8.310 nan 0.000 0.485 47 D N 2.865 123.300 120.400 0.057 0.000 2.144 47 D HA -0.102 4.538 4.640 0.000 0.000 0.200 47 D C 1.449 177.773 176.300 0.041 0.000 0.978 47 D CA 1.033 55.075 54.000 0.071 0.000 0.833 47 D CB -0.149 40.665 40.800 0.024 0.000 0.961 47 D HN 0.522 nan 8.370 nan 0.000 0.470 48 D N 0.126 120.538 120.400 0.020 0.000 2.358 48 D HA -0.070 4.570 4.640 0.000 0.000 0.241 48 D C 0.401 176.710 176.300 0.015 0.000 1.094 48 D CA 0.303 54.308 54.000 0.008 0.000 0.907 48 D CB -0.070 40.728 40.800 -0.004 0.000 0.893 48 D HN -0.020 nan 8.370 nan 0.000 0.528 49 K N -0.221 120.205 120.400 0.043 0.000 2.259 49 K HA 0.298 4.618 4.320 0.000 0.000 0.252 49 K C 0.511 177.121 176.600 0.018 0.000 0.936 49 K CA -0.500 55.816 56.287 0.049 0.000 0.810 49 K CB 1.902 34.459 32.500 0.095 0.000 1.143 49 K HN -0.317 nan 8.250 nan 0.000 0.427 50 Q N 0.901 120.691 119.800 -0.018 0.000 2.330 50 Q HA 0.100 4.440 4.340 0.000 0.000 0.254 50 Q C 0.369 176.326 176.000 -0.071 0.000 0.777 50 Q CA 0.183 55.943 55.803 -0.073 0.000 0.972 50 Q CB 0.717 29.424 28.738 -0.051 0.000 1.236 50 Q HN 0.597 nan 8.270 nan 0.000 0.508 51 E N 0.955 121.140 120.200 -0.024 0.000 2.285 51 E HA -0.034 4.316 4.350 0.000 0.000 0.194 51 E C 1.843 178.455 176.600 0.019 0.000 0.997 51 E CA 0.295 56.691 56.400 -0.006 0.000 0.845 51 E CB 0.370 30.075 29.700 0.007 0.000 0.782 51 E HN 0.096 nan 8.360 nan 0.000 0.491 52 L N 1.617 122.865 121.223 0.041 0.000 2.044 52 L HA -0.075 4.265 4.340 0.000 0.000 0.205 52 L C 2.333 179.246 176.870 0.072 0.000 1.075 52 L CA 1.670 56.580 54.840 0.118 0.000 0.747 52 L CB -0.422 41.755 42.059 0.197 0.000 0.903 52 L HN -0.082 nan 8.230 nan 0.000 0.435 53 K N -0.695 119.555 120.400 -0.251 0.000 2.144 53 K HA -0.244 4.076 4.320 0.000 0.000 0.209 53 K C 1.838 178.296 176.600 -0.237 0.000 1.047 53 K CA 1.565 57.373 56.287 -0.799 0.000 0.927 53 K CB 0.072 31.903 32.500 -1.114 0.000 0.716 53 K HN 0.191 nan 8.250 nan 0.000 0.454 54 K N 0.540 120.882 120.400 -0.097 0.000 2.186 54 K HA -0.030 4.290 4.320 0.000 0.000 0.202 54 K C 1.917 178.544 176.600 0.045 0.000 1.052 54 K CA 0.904 57.177 56.287 -0.024 0.000 0.965 54 K CB 0.013 32.498 32.500 -0.024 0.000 0.746 54 K HN 0.210 nan 8.250 nan 0.000 0.457 55 K N -0.005 120.452 120.400 0.095 0.000 2.097 55 K HA -0.113 4.207 4.320 0.000 0.000 0.206 55 K C 1.992 178.718 176.600 0.210 0.000 1.049 55 K CA 1.136 57.513 56.287 0.151 0.000 0.933 55 K CB -0.166 32.445 32.500 0.184 0.000 0.717 55 K HN 0.007 nan 8.250 nan 0.000 0.442 56 F N 1.654 121.663 119.950 0.099 0.000 2.149 56 F HA -0.025 4.502 4.527 -0.000 0.000 0.294 56 F C 2.420 178.289 175.800 0.114 0.000 1.095 56 F CA 0.979 59.070 58.000 0.152 0.000 1.276 56 F CB -0.142 39.066 39.000 0.347 0.000 1.023 56 F HN -0.180 nan 8.300 nan 0.000 0.480 57 R N 0.266 120.794 120.500 0.046 0.000 2.117 57 R HA -0.213 4.127 4.340 0.000 0.000 0.243 57 R C 2.527 178.771 176.300 -0.094 0.000 1.143 57 R CA 1.527 57.594 56.100 -0.055 0.000 0.968 57 R CB -0.368 29.930 30.300 -0.004 0.000 0.863 57 R HN 0.145 nan 8.270 nan 0.000 0.444 58 R N 0.226 120.701 120.500 -0.042 0.000 2.092 58 R HA -0.071 4.269 4.340 0.000 0.000 0.231 58 R C 2.168 178.430 176.300 -0.063 0.000 1.119 58 R CA 1.472 57.552 56.100 -0.033 0.000 0.970 58 R CB -0.193 30.117 30.300 0.017 0.000 0.864 58 R HN 0.359 nan 8.270 nan 0.000 0.440 59 M N -0.655 118.888 119.600 -0.095 0.000 2.099 59 M HA -0.203 4.277 4.480 0.000 0.000 0.262 59 M C 2.531 178.688 176.300 -0.238 0.000 1.067 59 M CA 1.444 56.661 55.300 -0.139 0.000 1.124 59 M CB -0.363 32.142 32.600 -0.158 0.000 1.353 59 M HN 0.219 nan 8.290 nan 0.000 0.410 60 C N 0.446 119.512 119.300 -0.390 0.000 2.411 60 C HA -0.137 4.323 4.460 0.000 0.000 0.279 60 C C 2.390 177.246 174.990 -0.224 0.000 1.288 60 C CA 0.914 59.719 59.018 -0.354 0.000 1.764 60 C CB -1.190 26.317 27.740 -0.387 0.000 1.974 60 C HN 0.561 nan 8.230 nan 0.000 0.498 61 E N 0.326 120.419 120.200 -0.177 0.000 2.072 61 E HA -0.152 4.198 4.350 0.000 0.000 0.190 61 E C 2.219 178.723 176.600 -0.158 0.000 0.982 61 E CA 0.745 57.056 56.400 -0.147 0.000 0.803 61 E CB -0.053 29.582 29.700 -0.107 0.000 0.755 61 E HN 0.351 nan 8.360 nan 0.000 0.453 62 K N 0.408 120.730 120.400 -0.130 0.000 2.366 62 K HA -0.038 4.282 4.320 0.000 0.000 0.198 62 K C 2.110 178.638 176.600 -0.120 0.000 1.044 62 K CA 1.186 57.403 56.287 -0.116 0.000 0.973 62 K CB -0.235 32.236 32.500 -0.048 0.000 0.767 62 K HN 0.277 nan 8.250 nan 0.000 0.475 63 T N -1.042 113.448 114.554 -0.105 0.000 2.803 63 T HA -0.153 4.197 4.350 0.000 0.000 0.269 63 T C 1.145 175.861 174.700 0.028 0.000 1.052 63 T CA 1.196 63.293 62.100 -0.006 0.000 1.136 63 T CB -0.066 68.770 68.868 -0.053 0.000 0.864 63 T HN 0.140 nan 8.240 nan 0.000 0.467 64 M N -1.123 118.347 119.600 -0.217 0.000 2.970 64 M HA -0.129 4.351 4.480 0.000 0.000 0.202 64 M C -0.059 176.071 176.300 -0.284 0.000 0.601 64 M CA 0.078 55.126 55.300 -0.420 0.000 0.767 64 M CB -2.677 29.253 32.600 -1.116 0.000 2.747 64 M HN 0.283 nan 8.290 nan 0.000 0.312 65 V N 1.392 121.139 119.914 -0.279 0.000 2.637 65 V HA 0.049 4.169 4.120 0.000 0.000 0.296 65 V C 1.658 177.572 176.094 -0.299 0.000 1.046 65 V CA 0.404 62.464 62.300 -0.401 0.000 1.066 65 V CB 1.406 32.927 31.823 -0.504 0.000 0.968 65 V HN 0.313 nan 8.190 nan 0.000 0.483 66 K N 2.622 122.854 120.400 -0.280 0.000 2.313 66 K HA 0.268 4.588 4.320 0.000 0.000 0.197 66 K C 0.169 176.623 176.600 -0.244 0.000 1.061 66 K CA 0.450 56.602 56.287 -0.225 0.000 0.980 66 K CB 0.477 32.864 32.500 -0.188 0.000 0.888 66 K HN 0.518 nan 8.250 nan 0.000 0.502 67 K N 0.339 120.554 120.400 -0.308 0.000 2.542 67 K HA 0.387 4.707 4.320 0.000 0.000 0.259 67 K C -1.208 175.149 176.600 -0.405 0.000 0.932 67 K CA -0.575 55.493 56.287 -0.365 0.000 0.820 67 K CB 2.706 34.975 32.500 -0.384 0.000 1.345 67 K HN -0.113 nan 8.250 nan 0.000 0.432 68 R N 1.200 121.426 120.500 -0.456 0.000 2.799 68 R HA 0.457 4.797 4.340 0.000 0.000 0.270 68 R C -1.465 174.543 176.300 -0.486 0.000 1.010 68 R CA -0.983 54.906 56.100 -0.351 0.000 0.916 68 R CB 1.506 31.648 30.300 -0.262 0.000 1.228 68 R HN 0.426 nan 8.270 nan 0.000 0.469 69 Y N 1.273 121.609 120.300 0.060 0.000 2.341 69 Y HA 0.521 5.071 4.550 0.000 0.000 0.338 69 Y C -0.314 175.656 175.900 0.118 0.000 0.965 69 Y CA -0.765 57.420 58.100 0.143 0.000 1.108 69 Y CB 1.488 40.038 38.460 0.149 0.000 1.180 69 Y HN 0.138 nan 8.280 nan 0.000 0.458 70 L N 2.532 123.918 121.223 0.272 0.000 2.381 70 L HA 0.373 4.713 4.340 0.000 0.000 0.268 70 L C 0.846 177.859 176.870 0.238 0.000 0.997 70 L CA -1.028 53.894 54.840 0.136 0.000 0.818 70 L CB 1.927 43.843 42.059 -0.239 0.000 1.310 70 L HN 0.741 nan 8.230 nan 0.000 0.416 71 H N 2.451 121.597 119.070 0.127 0.000 2.387 71 H HA 0.072 4.628 4.556 -0.000 0.000 0.299 71 H C 0.520 175.917 175.328 0.115 0.000 1.090 71 H CA 1.039 57.160 56.048 0.122 0.000 1.332 71 H CB 0.199 30.020 29.762 0.097 0.000 1.386 71 H HN 0.388 nan 8.280 nan 0.000 0.516 72 L N 1.901 123.140 121.223 0.026 0.000 2.525 72 L HA 0.083 4.423 4.340 0.000 0.000 0.278 72 L C 0.593 177.517 176.870 0.090 0.000 1.218 72 L CA 0.703 55.514 54.840 -0.049 0.000 0.878 72 L CB 0.608 42.575 42.059 -0.152 0.000 1.127 72 L HN 0.495 nan 8.230 nan 0.000 0.492 73 T N -2.097 112.505 114.554 0.081 0.000 2.864 73 T HA 0.218 4.568 4.350 0.000 0.000 0.289 73 T C 0.592 175.443 174.700 0.252 0.000 1.082 73 T CA -0.864 61.364 62.100 0.213 0.000 1.009 73 T CB 1.733 70.652 68.868 0.085 0.000 1.234 73 T HN 0.610 nan 8.240 nan 0.000 0.526 74 E N 0.222 120.622 120.200 0.332 0.000 2.058 74 E HA -0.215 4.135 4.350 0.000 0.000 0.194 74 E C 1.610 178.263 176.600 0.088 0.000 0.997 74 E CA 1.686 58.211 56.400 0.208 0.000 0.801 74 E CB -0.077 29.743 29.700 0.201 0.000 0.746 74 E HN 0.712 nan 8.360 nan 0.000 0.450 75 E N 0.666 120.912 120.200 0.077 0.000 2.097 75 E HA -0.196 4.154 4.350 0.000 0.000 0.196 75 E C 2.022 178.640 176.600 0.031 0.000 1.000 75 E CA 1.128 57.554 56.400 0.043 0.000 0.804 75 E CB -0.277 29.444 29.700 0.036 0.000 0.740 75 E HN 0.370 nan 8.360 nan 0.000 0.454 76 I N 0.212 120.797 120.570 0.025 0.000 2.226 76 I HA -0.257 3.913 4.170 0.000 0.000 0.245 76 I C 2.077 178.207 176.117 0.021 0.000 1.100 76 I CA 0.946 62.256 61.300 0.017 0.000 1.374 76 I CB -0.196 37.799 38.000 -0.009 0.000 1.057 76 I HN 0.087 nan 8.210 nan 0.000 0.413 77 L N 0.148 121.381 121.223 0.016 0.000 2.131 77 L HA -0.213 4.128 4.340 0.000 0.000 0.210 77 L C 2.478 179.359 176.870 0.019 0.000 1.092 77 L CA 1.329 56.178 54.840 0.015 0.000 0.759 77 L CB -0.594 41.468 42.059 0.005 0.000 0.903 77 L HN 0.201 nan 8.230 nan 0.000 0.435 78 K N 0.226 120.636 120.400 0.016 0.000 2.025 78 K HA -0.160 4.160 4.320 0.000 0.000 0.207 78 K C 1.990 178.601 176.600 0.018 0.000 1.049 78 K CA 1.364 57.658 56.287 0.013 0.000 0.933 78 K CB -0.026 32.481 32.500 0.013 0.000 0.714 78 K HN 0.338 nan 8.250 nan 0.000 0.438 79 E N 0.207 120.421 120.200 0.023 0.000 2.204 79 E HA -0.131 4.219 4.350 0.000 0.000 0.194 79 E C 0.289 176.907 176.600 0.029 0.000 0.989 79 E CA 0.785 57.200 56.400 0.025 0.000 0.824 79 E CB 0.152 29.869 29.700 0.028 0.000 0.756 79 E HN 0.152 nan 8.360 nan 0.000 0.477 80 R N 0.483 121.003 120.500 0.034 0.000 2.681 80 R HA 0.132 4.472 4.340 0.000 0.000 0.277 80 R C -2.061 174.270 176.300 0.051 0.000 1.563 80 R CA -1.052 55.073 56.100 0.043 0.000 1.673 80 R CB 0.913 31.244 30.300 0.051 0.000 1.258 80 R HN 0.004 nan 8.270 nan 0.000 0.650 81 P HA -0.215 nan 4.420 nan 0.000 0.218 81 P C 0.414 177.751 177.300 0.062 0.000 1.146 81 P CA 1.206 64.331 63.100 0.043 0.000 0.813 81 P CB 0.326 32.041 31.700 0.025 0.000 0.778 82 K N -0.883 119.555 120.400 0.065 0.000 2.360 82 K HA -0.113 4.207 4.320 0.000 0.000 0.201 82 K C 1.859 178.527 176.600 0.114 0.000 1.046 82 K CA 0.552 56.886 56.287 0.077 0.000 0.940 82 K CB -0.537 32.007 32.500 0.074 0.000 0.748 82 K HN 0.090 nan 8.250 nan 0.000 0.465 83 L N 0.076 121.381 121.223 0.138 0.000 2.376 83 L HA -0.121 4.219 4.340 0.000 0.000 0.219 83 L C 1.571 178.631 176.870 0.316 0.000 1.133 83 L CA 1.392 56.361 54.840 0.216 0.000 0.816 83 L CB -0.116 42.052 42.059 0.182 0.000 0.933 83 L HN 0.184 nan 8.230 nan 0.000 0.449 84 C N -1.970 117.464 119.300 0.224 0.000 2.696 84 C HA 0.188 4.648 4.460 0.000 0.000 0.264 84 C C 1.597 176.621 174.990 0.055 0.000 1.288 84 C CA -0.551 58.576 59.018 0.180 0.000 1.717 84 C CB -0.844 26.954 27.740 0.097 0.000 1.893 84 C HN 0.434 nan 8.230 nan 0.000 0.577 85 S N -0.429 115.314 115.700 0.070 0.000 2.562 85 S HA 0.069 4.539 4.470 0.000 0.000 0.281 85 S C 0.732 175.363 174.600 0.051 0.000 1.333 85 S CA -0.242 57.989 58.200 0.052 0.000 1.052 85 S CB 0.297 63.532 63.200 0.058 0.000 0.884 85 S HN 0.505 nan 8.310 nan 0.000 0.506 86 Y N 4.306 124.552 120.300 -0.090 0.000 2.070 86 Y HA 0.036 4.586 4.550 -0.000 0.000 0.279 86 Y C 1.961 177.758 175.900 -0.171 0.000 1.134 86 Y CA 1.952 59.968 58.100 -0.139 0.000 1.113 86 Y CB -0.027 38.351 38.460 -0.138 0.000 0.981 86 Y HN 0.690 nan 8.280 nan 0.000 0.487 87 K N -0.128 120.118 120.400 -0.256 0.000 2.562 87 K HA 0.162 4.482 4.320 0.000 0.000 0.201 87 K C -0.324 176.292 176.600 0.028 0.000 1.131 87 K CA -0.085 55.985 56.287 -0.361 0.000 1.059 87 K CB 0.469 32.632 32.500 -0.560 0.000 0.913 87 K HN 0.176 nan 8.250 nan 0.000 0.563 88 E N 0.638 120.867 120.200 0.048 0.000 2.408 88 E HA 0.207 4.557 4.350 0.000 0.000 0.259 88 E C -0.420 176.245 176.600 0.108 0.000 1.110 88 E CA -0.204 56.242 56.400 0.077 0.000 0.929 88 E CB 0.792 30.529 29.700 0.062 0.000 0.971 88 E HN 0.279 nan 8.360 nan 0.000 0.438 89 A N 1.362 124.229 122.820 0.078 0.000 2.524 89 A HA 0.104 4.424 4.320 0.000 0.000 0.250 89 A C 0.513 178.157 177.584 0.100 0.000 1.078 89 A CA 0.433 52.514 52.037 0.072 0.000 0.761 89 A CB -0.016 19.006 19.000 0.037 0.000 1.012 89 A HN 0.571 nan 8.150 nan 0.000 0.500 90 S N 1.391 117.176 115.700 0.141 0.000 2.911 90 S HA 0.082 4.552 4.470 0.000 0.000 0.261 90 S C 0.853 175.571 174.600 0.197 0.000 1.021 90 S CA 0.046 58.338 58.200 0.152 0.000 1.222 90 S CB -0.466 62.832 63.200 0.164 0.000 1.171 90 S HN 0.612 nan 8.310 nan 0.000 0.669 91 F N 4.139 124.091 119.950 0.005 0.000 2.126 91 F HA -0.050 4.477 4.527 0.000 0.000 0.299 91 F C 1.632 177.431 175.800 -0.002 0.000 1.096 91 F CA 1.548 59.537 58.000 -0.018 0.000 1.255 91 F CB -0.471 38.483 39.000 -0.076 0.000 0.997 91 F HN 0.147 nan 8.300 nan 0.000 0.479 92 D N 0.149 120.537 120.400 -0.020 0.000 2.092 92 D HA -0.204 4.436 4.640 0.000 0.000 0.193 92 D C 1.985 178.230 176.300 -0.092 0.000 0.994 92 D CA 1.691 55.621 54.000 -0.115 0.000 0.828 92 D CB -0.656 40.124 40.800 -0.033 0.000 0.963 92 D HN 0.357 nan 8.370 nan 0.000 0.450 93 D N 0.724 121.117 120.400 -0.012 0.000 2.104 93 D HA -0.134 4.506 4.640 0.000 0.000 0.194 93 D C 2.195 178.503 176.300 0.012 0.000 0.994 93 D CA 0.813 54.822 54.000 0.015 0.000 0.830 93 D CB -0.072 40.761 40.800 0.054 0.000 0.959 93 D HN 0.241 nan 8.370 nan 0.000 0.452 94 R N 0.411 120.926 120.500 0.024 0.000 2.096 94 R HA -0.088 4.252 4.340 0.000 0.000 0.235 94 R C 2.392 178.665 176.300 -0.045 0.000 1.127 94 R CA 0.790 56.919 56.100 0.049 0.000 0.968 94 R CB -0.073 30.313 30.300 0.143 0.000 0.861 94 R HN 0.215 nan 8.270 nan 0.000 0.440 95 Q N 0.621 120.294 119.800 -0.211 0.000 2.083 95 Q HA -0.127 4.213 4.340 0.000 0.000 0.198 95 Q C 1.531 177.454 176.000 -0.129 0.000 0.969 95 Q CA 1.241 56.881 55.803 -0.270 0.000 0.838 95 Q CB -0.159 28.258 28.738 -0.534 0.000 0.900 95 Q HN 0.287 nan 8.270 nan 0.000 0.436 96 D N 0.513 120.857 120.400 -0.093 0.000 2.172 96 D HA -0.156 4.484 4.640 0.000 0.000 0.196 96 D C 1.914 178.211 176.300 -0.006 0.000 0.999 96 D CA 1.055 55.033 54.000 -0.037 0.000 0.856 96 D CB -0.131 40.660 40.800 -0.015 0.000 0.934 96 D HN 0.282 nan 8.370 nan 0.000 0.453 97 I N 0.104 120.680 120.570 0.009 0.000 2.339 97 I HA -0.150 4.020 4.170 0.000 0.000 0.245 97 I C 2.459 178.561 176.117 -0.025 0.000 1.096 97 I CA 0.447 61.759 61.300 0.021 0.000 1.408 97 I CB -0.181 37.868 38.000 0.082 0.000 1.092 97 I HN -0.069 nan 8.210 nan 0.000 0.423 98 V N -1.843 118.067 119.914 -0.007 0.000 2.515 98 V HA -0.112 4.008 4.120 0.000 0.000 0.250 98 V C 2.245 178.352 176.094 0.021 0.000 1.058 98 V CA 1.164 63.470 62.300 0.009 0.000 1.064 98 V CB -0.908 30.949 31.823 0.056 0.000 0.675 98 V HN 0.218 nan 8.190 nan 0.000 0.461 99 V N 0.641 120.559 119.914 0.008 0.000 2.427 99 V HA -0.178 3.942 4.120 0.000 0.000 0.248 99 V C 2.743 178.865 176.094 0.046 0.000 1.051 99 V CA 2.431 64.750 62.300 0.032 0.000 1.048 99 V CB -0.444 31.380 31.823 0.002 0.000 0.666 99 V HN 0.647 nan 8.190 nan 0.000 0.456 100 E N -0.015 120.197 120.200 0.020 0.000 2.051 100 E HA -0.119 4.231 4.350 0.000 0.000 0.189 100 E C 2.217 178.822 176.600 0.008 0.000 0.979 100 E CA 1.022 57.435 56.400 0.023 0.000 0.803 100 E CB -0.054 29.657 29.700 0.019 0.000 0.761 100 E HN 0.494 nan 8.360 nan 0.000 0.451 101 E N 0.113 120.287 120.200 -0.044 0.000 2.250 101 E HA -0.026 4.324 4.350 0.000 0.000 0.192 101 E C 2.086 178.670 176.600 -0.027 0.000 0.986 101 E CA 0.100 56.440 56.400 -0.100 0.000 0.849 101 E CB 0.012 29.487 29.700 -0.375 0.000 0.797 101 E HN 0.293 nan 8.360 nan 0.000 0.482 102 I N 1.790 122.376 120.570 0.027 0.000 2.118 102 I HA -0.216 3.954 4.170 0.000 0.000 0.241 102 I C -0.613 175.607 176.117 0.171 0.000 1.070 102 I CA 1.569 62.933 61.300 0.106 0.000 1.327 102 I CB -2.179 35.900 38.000 0.131 0.000 1.034 102 I HN 0.018 nan 8.210 nan 0.000 0.405 103 P HA -0.108 nan 4.420 nan 0.000 0.217 103 P C 1.688 179.012 177.300 0.040 0.000 1.150 103 P CA 1.444 64.630 63.100 0.144 0.000 0.832 103 P CB -0.162 31.612 31.700 0.124 0.000 0.787 104 R N -0.798 119.722 120.500 0.032 0.000 2.073 104 R HA -0.084 4.256 4.340 0.000 0.000 0.234 104 R C 2.204 178.511 176.300 0.011 0.000 1.134 104 R CA 1.050 57.157 56.100 0.012 0.000 0.952 104 R CB -1.427 28.884 30.300 0.019 0.000 0.850 104 R HN 0.174 nan 8.270 nan 0.000 0.433 105 L N 0.924 122.165 121.223 0.030 0.000 2.131 105 L HA -0.056 4.284 4.340 0.000 0.000 0.210 105 L C 2.202 179.079 176.870 0.012 0.000 1.092 105 L CA 1.722 56.585 54.840 0.039 0.000 0.759 105 L CB -0.444 41.655 42.059 0.067 0.000 0.903 105 L HN 0.123 nan 8.230 nan 0.000 0.435 106 A N -0.845 121.976 122.820 0.001 0.000 1.968 106 A HA -0.190 4.130 4.320 0.000 0.000 0.217 106 A C 2.405 179.882 177.584 -0.179 0.000 1.169 106 A CA 1.489 53.464 52.037 -0.102 0.000 0.638 106 A CB -0.552 18.321 19.000 -0.212 0.000 0.812 106 A HN 0.461 nan 8.150 nan 0.000 0.446 107 K N 0.031 120.349 120.400 -0.138 0.000 2.059 107 K HA -0.246 4.074 4.320 0.000 0.000 0.212 107 K C 1.895 178.436 176.600 -0.097 0.000 1.050 107 K CA 1.996 58.209 56.287 -0.124 0.000 0.927 107 K CB -0.214 32.237 32.500 -0.082 0.000 0.714 107 K HN 0.659 nan 8.250 nan 0.000 0.447 108 E N -0.308 119.852 120.200 -0.066 0.000 2.038 108 E HA -0.206 4.144 4.350 0.000 0.000 0.195 108 E C 2.006 178.558 176.600 -0.079 0.000 1.000 108 E CA 1.176 57.543 56.400 -0.054 0.000 0.803 108 E CB -0.160 29.524 29.700 -0.027 0.000 0.750 108 E HN 0.435 nan 8.360 nan 0.000 0.448 109 A N 1.470 124.231 122.820 -0.099 0.000 1.908 109 A HA -0.162 4.158 4.320 0.000 0.000 0.218 109 A C 2.388 179.883 177.584 -0.148 0.000 1.181 109 A CA 1.886 53.840 52.037 -0.138 0.000 0.627 109 A CB -0.701 18.204 19.000 -0.158 0.000 0.818 109 A HN 0.309 nan 8.150 nan 0.000 0.445 110 A N -0.519 122.203 122.820 -0.163 0.000 1.877 110 A HA -0.153 4.167 4.320 0.000 0.000 0.216 110 A C 1.960 179.480 177.584 -0.106 0.000 1.186 110 A CA 1.649 53.586 52.037 -0.166 0.000 0.620 110 A CB -0.483 18.390 19.000 -0.212 0.000 0.822 110 A HN 0.487 nan 8.150 nan 0.000 0.443 111 E N 0.280 120.428 120.200 -0.086 0.000 2.058 111 E HA -0.219 4.131 4.350 0.000 0.000 0.194 111 E C 2.002 178.581 176.600 -0.036 0.000 0.997 111 E CA 1.542 57.912 56.400 -0.050 0.000 0.801 111 E CB -0.326 29.348 29.700 -0.044 0.000 0.746 111 E HN 0.659 nan 8.360 nan 0.000 0.450 112 K N 0.529 120.897 120.400 -0.054 0.000 2.009 112 K HA -0.134 4.186 4.320 0.000 0.000 0.210 112 K C 2.231 178.809 176.600 -0.035 0.000 1.049 112 K CA 1.377 57.636 56.287 -0.048 0.000 0.929 112 K CB -0.240 32.217 32.500 -0.072 0.000 0.714 112 K HN 0.068 nan 8.250 nan 0.000 0.440 113 A N 1.413 124.197 122.820 -0.060 0.000 1.883 113 A HA -0.195 4.125 4.320 0.000 0.000 0.217 113 A C 2.159 179.765 177.584 0.036 0.000 1.186 113 A CA 1.566 53.575 52.037 -0.047 0.000 0.624 113 A CB -0.718 18.215 19.000 -0.111 0.000 0.822 113 A HN 0.222 nan 8.150 nan 0.000 0.444 114 I N -0.823 119.778 120.570 0.052 0.000 2.226 114 I HA -0.279 3.891 4.170 0.000 0.000 0.245 114 I C 2.484 178.719 176.117 0.196 0.000 1.100 114 I CA 1.733 63.151 61.300 0.197 0.000 1.374 114 I CB -0.235 37.848 38.000 0.138 0.000 1.057 114 I HN 0.270 nan 8.210 nan 0.000 0.413 115 K N 0.450 120.901 120.400 0.085 0.000 2.097 115 K HA -0.226 4.094 4.320 0.000 0.000 0.206 115 K C 2.071 178.704 176.600 0.055 0.000 1.049 115 K CA 1.339 57.655 56.287 0.048 0.000 0.933 115 K CB -0.144 32.364 32.500 0.013 0.000 0.717 115 K HN 0.277 nan 8.250 nan 0.000 0.442 116 E N -0.316 119.924 120.200 0.067 0.000 2.110 116 E HA -0.230 4.120 4.350 0.000 0.000 0.193 116 E C 1.696 178.374 176.600 0.131 0.000 0.988 116 E CA 1.130 57.570 56.400 0.067 0.000 0.804 116 E CB -0.065 29.662 29.700 0.045 0.000 0.745 116 E HN 0.402 nan 8.360 nan 0.000 0.458 117 W N 0.792 122.065 121.300 -0.045 0.000 2.409 117 W HA 0.026 4.686 4.660 0.000 0.000 0.299 117 W C 1.216 177.713 176.519 -0.036 0.000 1.203 117 W CA 2.122 59.443 57.345 -0.040 0.000 1.298 117 W CB -0.421 29.016 29.460 -0.039 0.000 1.127 117 W HN 0.213 nan 8.180 nan 0.000 0.528 118 G N 1.939 110.716 108.800 -0.039 0.000 2.246 118 G HA2 -0.297 3.663 3.960 0.000 0.000 0.273 118 G HA3 -0.297 3.663 3.960 0.000 0.000 0.273 118 G C 0.148 174.793 174.900 -0.426 0.000 1.055 118 G CA 0.249 45.234 45.100 -0.191 0.000 0.851 118 G HN 0.400 nan 8.290 nan 0.000 0.500 119 R N -0.389 119.681 120.500 -0.717 0.000 2.888 119 R HA 0.602 4.942 4.340 0.000 0.000 0.266 119 R C -2.491 173.516 176.300 -0.489 0.000 1.020 119 R CA -1.977 53.615 56.100 -0.847 0.000 0.963 119 R CB 1.687 31.031 30.300 -1.593 0.000 1.197 119 R HN 0.103 nan 8.270 nan 0.000 0.481 120 P HA 0.117 nan 4.420 nan 0.000 0.271 120 P C -0.364 176.945 177.300 0.015 0.000 1.218 120 P CA -0.227 62.807 63.100 -0.109 0.000 0.780 120 P CB 0.819 32.468 31.700 -0.084 0.000 0.901 121 K N 0.786 121.226 120.400 0.067 0.000 2.211 121 K HA -0.131 4.189 4.320 0.000 0.000 0.204 121 K C 1.986 178.643 176.600 0.095 0.000 1.047 121 K CA 1.856 58.212 56.287 0.116 0.000 0.935 121 K CB -0.345 32.187 32.500 0.053 0.000 0.728 121 K HN 0.559 nan 8.250 nan 0.000 0.452 122 S N 0.796 116.527 115.700 0.052 0.000 2.469 122 S HA -0.108 4.362 4.470 0.000 0.000 0.238 122 S C 1.438 176.078 174.600 0.067 0.000 0.998 122 S CA 0.950 59.174 58.200 0.040 0.000 0.957 122 S CB -0.037 63.171 63.200 0.013 0.000 0.764 122 S HN 0.166 nan 8.310 nan 0.000 0.514 123 E N 0.759 121.030 120.200 0.118 0.000 2.474 123 E HA 0.343 4.693 4.350 0.000 0.000 0.194 123 E C 0.246 176.999 176.600 0.254 0.000 1.041 123 E CA -0.157 56.345 56.400 0.171 0.000 0.874 123 E CB -0.058 29.736 29.700 0.156 0.000 0.914 123 E HN 0.660 nan 8.360 nan 0.000 0.498 124 I N 1.953 122.662 120.570 0.230 0.000 2.471 124 I HA -0.037 4.133 4.170 0.000 0.000 0.286 124 I C 1.538 177.699 176.117 0.074 0.000 1.079 124 I CA 0.320 61.694 61.300 0.124 0.000 1.398 124 I CB 1.012 39.047 38.000 0.058 0.000 1.403 124 I HN -0.037 nan 8.210 nan 0.000 0.530 125 T N 0.854 115.463 114.554 0.093 0.000 2.978 125 T HA 0.181 4.531 4.350 0.000 0.000 0.248 125 T C 0.427 175.066 174.700 -0.102 0.000 1.018 125 T CA 0.110 62.240 62.100 0.051 0.000 1.026 125 T CB 0.082 69.043 68.868 0.155 0.000 1.032 125 T HN 0.526 nan 8.240 nan 0.000 0.485 126 H N 0.157 119.209 119.070 -0.030 0.000 2.747 126 H HA 0.790 5.346 4.556 0.000 0.000 0.371 126 H C -1.444 173.850 175.328 -0.056 0.000 1.161 126 H CA -1.218 54.810 56.048 -0.034 0.000 1.167 126 H CB 1.930 31.673 29.762 -0.032 0.000 1.732 126 H HN 0.193 nan 8.280 nan 0.000 0.544 127 L N 1.831 123.092 121.223 0.063 0.000 2.406 127 L HA 0.598 4.938 4.340 0.000 0.000 0.272 127 L C -1.664 175.229 176.870 0.037 0.000 0.980 127 L CA -0.567 54.278 54.840 0.007 0.000 0.831 127 L CB 1.522 43.559 42.059 -0.036 0.000 1.253 127 L HN 0.471 nan 8.230 nan 0.000 0.406 128 V N 5.895 125.824 119.914 0.026 0.000 2.378 128 V HA 0.540 4.660 4.120 0.000 0.000 0.288 128 V C -1.014 175.137 176.094 0.095 0.000 1.016 128 V CA -0.404 61.924 62.300 0.047 0.000 0.840 128 V CB 1.313 33.150 31.823 0.023 0.000 0.994 128 V HN 0.623 nan 8.190 nan 0.000 0.431 129 F N 6.554 126.438 119.950 -0.111 0.000 2.539 129 F HA 0.769 5.296 4.527 0.000 0.000 0.318 129 F C -0.188 175.515 175.800 -0.161 0.000 1.135 129 F CA -1.601 56.316 58.000 -0.138 0.000 0.915 129 F CB 1.436 40.354 39.000 -0.136 0.000 1.176 129 F HN 0.659 nan 8.300 nan 0.000 0.440 130 C N 3.012 122.205 119.300 -0.178 0.000 2.634 130 C HA 0.955 5.415 4.460 0.000 0.000 0.313 130 C C -0.601 174.114 174.990 -0.458 0.000 1.198 130 C CA -0.740 58.050 59.018 -0.378 0.000 1.605 130 C CB 0.936 28.567 27.740 -0.182 0.000 2.196 130 C HN 0.968 nan 8.230 nan 0.000 0.486 131 S N 1.052 116.514 115.700 -0.397 0.000 2.537 131 S HA 0.527 4.997 4.470 0.000 0.000 0.271 131 S C 0.446 175.013 174.600 -0.055 0.000 1.148 131 S CA -0.719 57.351 58.200 -0.216 0.000 0.868 131 S CB 1.126 64.184 63.200 -0.238 0.000 1.115 131 S HN 0.807 nan 8.310 nan 0.000 0.461 132 I N 1.949 122.487 120.570 -0.053 0.000 2.335 132 I HA -0.100 4.070 4.170 0.000 0.000 0.251 132 I C 0.881 177.109 176.117 0.184 0.000 1.129 132 I CA 1.068 62.350 61.300 -0.029 0.000 1.402 132 I CB -0.076 37.811 38.000 -0.187 0.000 1.069 132 I HN 0.384 nan 8.210 nan 0.000 0.424 133 S N -1.079 114.730 115.700 0.182 0.000 2.715 133 S HA 0.667 5.137 4.470 0.000 0.000 0.307 133 S C 0.472 175.202 174.600 0.217 0.000 1.119 133 S CA -0.047 58.288 58.200 0.224 0.000 0.937 133 S CB 1.892 65.205 63.200 0.188 0.000 1.150 133 S HN 0.435 nan 8.310 nan 0.000 0.521 134 G N 0.760 109.637 108.800 0.127 0.000 2.164 134 G HA2 -0.184 3.776 3.960 0.000 0.000 0.212 134 G HA3 -0.184 3.776 3.960 0.000 0.000 0.212 134 G C -0.244 174.683 174.900 0.045 0.000 1.031 134 G CA -0.556 44.614 45.100 0.118 0.000 0.730 134 G HN 0.575 nan 8.290 nan 0.000 0.501 135 I N 1.001 121.404 120.570 -0.278 0.000 2.505 135 I HA 0.414 4.584 4.170 0.000 0.000 0.287 135 I C 0.444 176.442 176.117 -0.198 0.000 1.104 135 I CA 0.348 61.296 61.300 -0.587 0.000 1.387 135 I CB 0.786 38.384 38.000 -0.670 0.000 1.404 135 I HN 0.229 nan 8.210 nan 0.000 0.528 136 D N 6.178 126.541 120.400 -0.062 0.000 2.615 136 D HA 0.562 5.202 4.640 0.000 0.000 0.267 136 D C -1.185 175.144 176.300 0.049 0.000 1.236 136 D CA -0.614 53.385 54.000 -0.002 0.000 0.839 136 D CB 1.651 42.472 40.800 0.035 0.000 1.380 136 D HN 0.251 nan 8.370 nan 0.000 0.433 137 M N 2.051 121.663 119.600 0.021 0.000 2.134 137 M HA 0.463 4.943 4.480 0.000 0.000 0.310 137 M C -2.207 174.072 176.300 -0.036 0.000 0.966 137 M CA -1.561 53.747 55.300 0.013 0.000 0.922 137 M CB 1.665 34.266 32.600 0.002 0.000 1.537 137 M HN 0.217 nan 8.290 nan 0.000 0.424 138 P HA 0.314 nan 4.420 nan 0.000 0.272 138 P C 0.221 177.582 177.300 0.102 0.000 1.240 138 P CA -0.352 62.704 63.100 -0.073 0.000 0.791 138 P CB 0.385 31.841 31.700 -0.406 0.000 0.978 139 G N -0.513 108.399 108.800 0.186 0.000 2.616 139 G HA2 0.335 4.295 3.960 0.000 0.000 0.268 139 G HA3 0.335 4.295 3.960 0.000 0.000 0.268 139 G C 1.058 176.136 174.900 0.298 0.000 1.213 139 G CA -0.090 45.180 45.100 0.284 0.000 0.926 139 G HN 0.529 nan 8.290 nan 0.000 0.523 140 A N -0.056 122.946 122.820 0.303 0.000 1.986 140 A HA -0.161 4.159 4.320 0.000 0.000 0.220 140 A C 2.064 179.856 177.584 0.347 0.000 1.171 140 A CA 2.354 54.562 52.037 0.285 0.000 0.640 140 A CB -0.520 18.605 19.000 0.208 0.000 0.811 140 A HN 0.779 nan 8.150 nan 0.000 0.451 141 D N -1.489 119.073 120.400 0.270 0.000 2.144 141 D HA -0.250 4.390 4.640 0.000 0.000 0.199 141 D C 1.833 178.238 176.300 0.176 0.000 0.984 141 D CA 1.640 55.815 54.000 0.291 0.000 0.834 141 D CB -0.775 40.126 40.800 0.167 0.000 0.955 141 D HN 0.609 nan 8.370 nan 0.000 0.465 142 Y N 1.473 121.825 120.300 0.087 0.000 2.200 142 Y HA -0.031 4.519 4.550 -0.000 0.000 0.290 142 Y C 2.632 178.560 175.900 0.047 0.000 1.137 142 Y CA 1.532 59.664 58.100 0.054 0.000 1.163 142 Y CB -0.147 38.345 38.460 0.053 0.000 0.988 142 Y HN -0.212 nan 8.280 nan 0.000 0.518 143 R N -0.366 120.149 120.500 0.025 0.000 2.062 143 R HA -0.129 4.211 4.340 0.000 0.000 0.231 143 R C 2.192 178.419 176.300 -0.122 0.000 1.136 143 R CA 1.466 57.531 56.100 -0.059 0.000 0.948 143 R CB -0.703 29.667 30.300 0.116 0.000 0.845 143 R HN 0.399 nan 8.270 nan 0.000 0.430 144 L N 0.877 122.061 121.223 -0.064 0.000 1.990 144 L HA -0.190 4.150 4.340 0.000 0.000 0.213 144 L C 2.207 178.962 176.870 -0.192 0.000 1.072 144 L CA 2.221 56.963 54.840 -0.162 0.000 0.755 144 L CB -0.816 41.051 42.059 -0.321 0.000 0.889 144 L HN 0.195 nan 8.230 nan 0.000 0.432 145 A N -1.565 121.142 122.820 -0.188 0.000 1.903 145 A HA -0.288 4.032 4.320 0.000 0.000 0.219 145 A C 2.303 179.763 177.584 -0.207 0.000 1.191 145 A CA 2.754 54.682 52.037 -0.182 0.000 0.638 145 A CB -1.407 17.503 19.000 -0.150 0.000 0.823 145 A HN 0.560 nan 8.150 nan 0.000 0.451 146 T N 0.208 114.573 114.554 -0.314 0.000 2.777 146 T HA -0.058 4.292 4.350 0.000 0.000 0.266 146 T C 1.792 176.393 174.700 -0.166 0.000 1.040 146 T CA 1.469 63.399 62.100 -0.283 0.000 1.141 146 T CB -0.369 68.235 68.868 -0.440 0.000 0.868 146 T HN 0.361 nan 8.240 nan 0.000 0.444 147 L N 0.324 121.458 121.223 -0.148 0.000 2.131 147 L HA 0.027 4.367 4.340 0.000 0.000 0.210 147 L C 2.222 179.040 176.870 -0.086 0.000 1.092 147 L CA 0.923 55.706 54.840 -0.097 0.000 0.759 147 L CB -0.408 41.602 42.059 -0.081 0.000 0.903 147 L HN 0.250 nan 8.230 nan 0.000 0.435 148 L N -0.677 120.484 121.223 -0.103 0.000 2.418 148 L HA 0.105 4.445 4.340 0.000 0.000 0.218 148 L C 1.365 178.196 176.870 -0.065 0.000 1.125 148 L CA 0.532 55.321 54.840 -0.085 0.000 0.835 148 L CB -0.414 41.582 42.059 -0.104 0.000 0.953 148 L HN 0.452 nan 8.230 nan 0.000 0.454 149 G N 1.038 109.794 108.800 -0.074 0.000 2.225 149 G HA2 -0.266 3.694 3.960 0.000 0.000 0.264 149 G HA3 -0.266 3.694 3.960 0.000 0.000 0.264 149 G C 0.183 175.055 174.900 -0.047 0.000 1.060 149 G CA -0.173 44.893 45.100 -0.057 0.000 0.833 149 G HN 0.200 nan 8.290 nan 0.000 0.498 150 L N 0.101 121.288 121.223 -0.060 0.000 2.473 150 L HA 0.298 4.638 4.340 0.000 0.000 0.268 150 L C -1.094 175.756 176.870 -0.033 0.000 1.215 150 L CA -1.703 53.111 54.840 -0.043 0.000 0.823 150 L CB 0.045 42.070 42.059 -0.057 0.000 1.099 150 L HN 0.022 nan 8.230 nan 0.000 0.483 151 P HA 0.048 nan 4.420 nan 0.000 0.269 151 P C 0.635 177.925 177.300 -0.017 0.000 1.215 151 P CA -0.189 62.903 63.100 -0.014 0.000 0.780 151 P CB 0.522 32.218 31.700 -0.006 0.000 0.898 152 L N 0.986 122.203 121.223 -0.009 0.000 2.353 152 L HA -0.135 4.205 4.340 0.000 0.000 0.220 152 L C 1.794 178.663 176.870 -0.001 0.000 1.133 152 L CA 1.752 56.593 54.840 0.002 0.000 0.798 152 L CB -1.107 40.960 42.059 0.014 0.000 0.922 152 L HN 0.499 nan 8.230 nan 0.000 0.445 153 T N -4.304 110.242 114.554 -0.013 0.000 3.107 153 T HA 0.161 4.511 4.350 0.000 0.000 0.249 153 T C 0.678 175.347 174.700 -0.052 0.000 1.096 153 T CA -0.314 61.771 62.100 -0.025 0.000 1.012 153 T CB -0.322 68.533 68.868 -0.022 0.000 0.977 153 T HN -0.069 nan 8.240 nan 0.000 0.527 154 V N 3.841 123.726 119.914 -0.050 0.000 2.540 154 V HA 0.064 4.184 4.120 0.000 0.000 0.297 154 V C 0.196 176.230 176.094 -0.100 0.000 1.024 154 V CA -0.438 61.815 62.300 -0.079 0.000 1.105 154 V CB -0.077 31.715 31.823 -0.052 0.000 0.938 154 V HN 0.556 nan 8.190 nan 0.000 0.482 155 N N 6.696 125.278 118.700 -0.197 0.000 2.401 155 N HA 0.281 5.021 4.740 0.000 0.000 0.255 155 N C -0.164 175.304 175.510 -0.070 0.000 1.110 155 N CA -0.187 52.764 53.050 -0.165 0.000 0.949 155 N CB 0.947 39.260 38.487 -0.290 0.000 1.110 155 N HN 0.572 nan 8.380 nan 0.000 0.490 156 R N 1.175 121.667 120.500 -0.013 0.000 2.486 156 R HA 0.557 4.897 4.340 0.000 0.000 0.286 156 R C -0.619 175.702 176.300 0.035 0.000 0.999 156 R CA -0.866 55.247 56.100 0.022 0.000 0.993 156 R CB 1.280 31.606 30.300 0.043 0.000 1.084 156 R HN 0.312 nan 8.270 nan 0.000 0.487 157 L N 2.834 124.083 121.223 0.043 0.000 2.491 157 L HA 0.381 4.721 4.340 0.000 0.000 0.267 157 L C -1.340 175.533 176.870 0.005 0.000 0.971 157 L CA -0.594 54.262 54.840 0.027 0.000 0.857 157 L CB 1.819 43.897 42.059 0.033 0.000 1.226 157 L HN 0.607 nan 8.230 nan 0.000 0.408 158 M N 5.855 125.425 119.600 -0.051 0.000 2.188 158 M HA 0.570 5.050 4.480 0.000 0.000 0.357 158 M C -1.217 174.940 176.300 -0.240 0.000 1.204 158 M CA 0.293 55.466 55.300 -0.212 0.000 1.095 158 M CB 0.687 33.064 32.600 -0.370 0.000 1.604 158 M HN 0.502 nan 8.290 nan 0.000 0.464 159 I N 6.188 126.582 120.570 -0.293 0.000 2.405 159 I HA 0.257 4.427 4.170 0.000 0.000 0.280 159 I C -1.312 174.663 176.117 -0.237 0.000 1.027 159 I CA -0.635 60.548 61.300 -0.195 0.000 1.161 159 I CB 0.372 38.305 38.000 -0.111 0.000 1.300 159 I HN 0.535 nan 8.210 nan 0.000 0.463 160 Y N 3.740 124.004 120.300 -0.061 0.000 2.299 160 Y HA 0.194 4.744 4.550 -0.000 0.000 0.326 160 Y C 1.513 177.419 175.900 0.011 0.000 1.164 160 Y CA -0.335 57.743 58.100 -0.037 0.000 1.234 160 Y CB 1.327 39.800 38.460 0.021 0.000 1.219 160 Y HN 0.654 nan 8.280 nan 0.000 0.497 161 S N 0.674 116.501 115.700 0.212 0.000 3.561 161 S HA -0.178 4.292 4.470 0.000 0.000 0.318 161 S C -0.309 174.332 174.600 0.068 0.000 1.181 161 S CA 0.368 58.675 58.200 0.179 0.000 0.916 161 S CB -1.235 62.228 63.200 0.439 0.000 0.966 161 S HN 0.600 nan 8.310 nan 0.000 0.550 162 Q N -0.135 119.653 119.800 -0.021 0.000 2.214 162 Q HA 0.785 5.125 4.340 0.000 0.000 0.251 162 Q C 0.884 176.767 176.000 -0.196 0.000 0.936 162 Q CA 0.283 56.037 55.803 -0.081 0.000 0.894 162 Q CB 1.444 30.092 28.738 -0.151 0.000 1.252 162 Q HN 0.369 nan 8.270 nan 0.000 0.448 163 A N 0.776 123.493 122.820 -0.172 0.000 3.988 163 A HA 0.074 4.394 4.320 0.000 0.000 0.172 163 A C 1.505 178.921 177.584 -0.279 0.000 1.739 163 A CA 0.394 52.303 52.037 -0.213 0.000 1.323 163 A CB -0.810 18.110 19.000 -0.135 0.000 1.178 163 A HN 0.854 nan 8.150 nan 0.000 0.402 164 C N -0.134 119.035 119.300 -0.218 0.000 2.485 164 C HA 0.058 4.518 4.460 0.000 0.000 0.278 164 C C 2.373 177.086 174.990 -0.460 0.000 1.356 164 C CA 0.860 59.642 59.018 -0.394 0.000 1.747 164 C CB -1.503 25.958 27.740 -0.465 0.000 2.001 164 C HN 0.823 nan 8.230 nan 0.000 0.501 165 H N 0.099 118.982 119.070 -0.311 0.000 2.561 165 H HA 0.001 4.557 4.556 0.000 0.000 0.278 165 H C 1.843 177.065 175.328 -0.176 0.000 1.014 165 H CA 0.869 56.759 56.048 -0.263 0.000 1.211 165 H CB -0.539 29.135 29.762 -0.147 0.000 1.365 165 H HN 0.352 nan 8.280 nan 0.000 0.594 166 M N 1.973 121.221 119.600 -0.588 0.000 2.296 166 M HA 0.088 4.568 4.480 0.000 0.000 0.265 166 M C 2.421 178.632 176.300 -0.149 0.000 1.064 166 M CA 1.177 56.239 55.300 -0.396 0.000 1.109 166 M CB -0.612 31.766 32.600 -0.370 0.000 1.396 166 M HN 0.359 nan 8.290 nan 0.000 0.430 167 G N -0.814 107.927 108.800 -0.099 0.000 2.418 167 G HA2 -0.127 3.833 3.960 0.000 0.000 0.217 167 G HA3 -0.127 3.833 3.960 0.000 0.000 0.217 167 G C 1.507 176.431 174.900 0.039 0.000 1.158 167 G CA 0.877 46.054 45.100 0.129 0.000 0.771 167 G HN 0.609 nan 8.290 nan 0.000 0.545 168 A N 0.875 123.629 122.820 -0.109 0.000 1.970 168 A HA 0.464 4.784 4.320 0.000 0.000 0.216 168 A C 2.723 180.276 177.584 -0.052 0.000 1.170 168 A CA 1.766 53.729 52.037 -0.124 0.000 0.645 168 A CB -0.530 18.378 19.000 -0.153 0.000 0.816 168 A HN 0.688 nan 8.150 nan 0.000 0.447 169 A N -0.544 122.254 122.820 -0.036 0.000 2.015 169 A HA -0.043 4.277 4.320 0.000 0.000 0.219 169 A C 2.175 179.759 177.584 -0.000 0.000 1.163 169 A CA 1.512 53.545 52.037 -0.006 0.000 0.646 169 A CB -0.518 18.485 19.000 0.005 0.000 0.806 169 A HN 0.518 nan 8.150 nan 0.000 0.448 170 M N -0.616 118.993 119.600 0.015 0.000 2.117 170 M HA -0.109 4.371 4.480 0.000 0.000 0.262 170 M C 2.048 178.369 176.300 0.035 0.000 1.065 170 M CA 1.316 56.635 55.300 0.033 0.000 1.114 170 M CB -0.542 32.096 32.600 0.063 0.000 1.361 170 M HN 0.405 nan 8.290 nan 0.000 0.408 171 L N -0.463 120.788 121.223 0.047 0.000 2.043 171 L HA -0.272 4.068 4.340 0.000 0.000 0.212 171 L C 2.656 179.524 176.870 -0.002 0.000 1.075 171 L CA 1.532 56.385 54.840 0.021 0.000 0.752 171 L CB -0.784 41.271 42.059 -0.008 0.000 0.891 171 L HN 0.340 nan 8.230 nan 0.000 0.432 172 R N 0.705 121.201 120.500 -0.007 0.000 2.105 172 R HA -0.186 4.154 4.340 0.000 0.000 0.239 172 R C 2.217 178.512 176.300 -0.008 0.000 1.135 172 R CA 1.649 57.744 56.100 -0.009 0.000 0.967 172 R CB -0.244 30.053 30.300 -0.005 0.000 0.861 172 R HN 0.337 nan 8.270 nan 0.000 0.442 173 I N 0.336 120.903 120.570 -0.005 0.000 2.233 173 I HA -0.125 4.045 4.170 0.000 0.000 0.243 173 I C 2.580 178.680 176.117 -0.028 0.000 1.093 173 I CA 1.054 62.348 61.300 -0.010 0.000 1.380 173 I CB -0.408 37.590 38.000 -0.002 0.000 1.067 173 I HN 0.251 nan 8.210 nan 0.000 0.413 174 A N 0.944 123.746 122.820 -0.030 0.000 1.933 174 A HA -0.250 4.070 4.320 0.000 0.000 0.218 174 A C 2.387 179.931 177.584 -0.067 0.000 1.175 174 A CA 1.763 53.765 52.037 -0.059 0.000 0.628 174 A CB -0.570 18.404 19.000 -0.044 0.000 0.814 174 A HN 0.352 nan 8.150 nan 0.000 0.444 175 K N -0.384 119.992 120.400 -0.038 0.000 2.052 175 K HA -0.281 4.039 4.320 0.000 0.000 0.215 175 K C 1.283 177.857 176.600 -0.043 0.000 1.053 175 K CA 2.182 58.450 56.287 -0.032 0.000 0.934 175 K CB -0.300 32.190 32.500 -0.017 0.000 0.717 175 K HN 0.381 nan 8.250 nan 0.000 0.450 176 D N 0.364 120.739 120.400 -0.042 0.000 2.224 176 D HA -0.073 4.567 4.640 0.000 0.000 0.205 176 D C 1.953 178.210 176.300 -0.071 0.000 0.965 176 D CA 0.739 54.714 54.000 -0.042 0.000 0.852 176 D CB 0.018 40.803 40.800 -0.025 0.000 0.947 176 D HN 0.270 nan 8.370 nan 0.000 0.494 177 L N 0.319 121.472 121.223 -0.118 0.000 2.044 177 L HA -0.036 4.304 4.340 0.000 0.000 0.205 177 L C 2.507 179.222 176.870 -0.258 0.000 1.075 177 L CA 1.055 55.755 54.840 -0.232 0.000 0.747 177 L CB -0.519 41.313 42.059 -0.379 0.000 0.903 177 L HN -0.034 nan 8.230 nan 0.000 0.435 178 A N 0.209 122.911 122.820 -0.197 0.000 1.873 178 A HA -0.207 4.113 4.320 0.000 0.000 0.215 178 A C 2.154 179.694 177.584 -0.073 0.000 1.186 178 A CA 1.615 53.571 52.037 -0.136 0.000 0.616 178 A CB -0.446 18.495 19.000 -0.098 0.000 0.823 178 A HN 0.414 nan 8.150 nan 0.000 0.442 179 E N -0.814 119.352 120.200 -0.056 0.000 2.150 179 E HA -0.159 4.191 4.350 0.000 0.000 0.193 179 E C 1.462 178.048 176.600 -0.023 0.000 0.985 179 E CA 1.111 57.495 56.400 -0.028 0.000 0.814 179 E CB -0.093 29.597 29.700 -0.017 0.000 0.752 179 E HN 0.636 nan 8.360 nan 0.000 0.466 180 N N 0.308 118.988 118.700 -0.032 0.000 2.336 180 N HA -0.000 4.740 4.740 0.000 0.000 0.189 180 N C -0.957 174.550 175.510 -0.006 0.000 1.113 180 N CA 0.110 53.150 53.050 -0.017 0.000 0.858 180 N CB 0.504 38.981 38.487 -0.016 0.000 0.970 180 N HN -0.031 nan 8.380 nan 0.000 0.471 181 N N 0.707 119.402 118.700 -0.009 0.000 2.461 181 N HA 0.111 4.851 4.740 0.000 0.000 0.284 181 N C -1.210 174.314 175.510 0.023 0.000 1.049 181 N CA -0.501 52.560 53.050 0.020 0.000 0.889 181 N CB 1.954 40.472 38.487 0.052 0.000 1.365 181 N HN 0.125 nan 8.380 nan 0.000 0.499 182 R N 0.728 121.244 120.500 0.028 0.000 2.480 182 R HA 0.122 4.462 4.340 0.000 0.000 0.303 182 R C 1.147 177.474 176.300 0.044 0.000 0.985 182 R CA 1.584 57.702 56.100 0.031 0.000 1.051 182 R CB -0.132 30.184 30.300 0.027 0.000 0.935 182 R HN 0.883 nan 8.270 nan 0.000 0.410 183 G N 2.249 111.077 108.800 0.047 0.000 2.205 183 G HA2 -0.348 3.612 3.960 0.000 0.000 0.261 183 G HA3 -0.348 3.612 3.960 0.000 0.000 0.261 183 G C 0.212 175.162 174.900 0.083 0.000 0.980 183 G CA 0.065 45.205 45.100 0.065 0.000 0.632 183 G HN 0.967 nan 8.290 nan 0.000 0.533 184 A N 0.468 123.330 122.820 0.069 0.000 2.567 184 A HA 0.496 4.816 4.320 0.000 0.000 0.240 184 A C 0.708 178.321 177.584 0.048 0.000 1.053 184 A CA 0.695 52.777 52.037 0.075 0.000 0.755 184 A CB 0.157 19.131 19.000 -0.042 0.000 0.978 184 A HN 0.420 nan 8.150 nan 0.000 0.507 185 R N 2.224 122.772 120.500 0.080 0.000 2.451 185 R HA 0.438 4.778 4.340 0.000 0.000 0.307 185 R C -1.491 174.781 176.300 -0.047 0.000 0.965 185 R CA -0.592 55.501 56.100 -0.012 0.000 0.865 185 R CB 1.445 31.783 30.300 0.064 0.000 1.174 185 R HN 0.428 nan 8.270 nan 0.000 0.455 186 V N 4.622 124.457 119.914 -0.132 0.000 2.347 186 V HA 0.265 4.385 4.120 0.000 0.000 0.280 186 V C -0.018 175.973 176.094 -0.172 0.000 1.021 186 V CA -0.958 61.282 62.300 -0.099 0.000 0.847 186 V CB 1.566 33.314 31.823 -0.126 0.000 0.990 186 V HN 0.456 nan 8.190 nan 0.000 0.444 187 L N 7.509 128.643 121.223 -0.147 0.000 2.325 187 L HA 0.461 4.801 4.340 0.000 0.000 0.284 187 L C -0.203 176.576 176.870 -0.152 0.000 1.089 187 L CA 0.467 55.191 54.840 -0.194 0.000 0.836 187 L CB 1.091 43.041 42.059 -0.181 0.000 1.184 187 L HN 0.446 nan 8.230 nan 0.000 0.444 188 V N 6.493 126.306 119.914 -0.168 0.000 2.347 188 V HA 0.549 4.669 4.120 0.000 0.000 0.280 188 V C -0.213 175.742 176.094 -0.232 0.000 1.021 188 V CA -0.517 61.699 62.300 -0.141 0.000 0.847 188 V CB 1.584 33.356 31.823 -0.086 0.000 0.990 188 V HN 0.551 nan 8.190 nan 0.000 0.444 189 V N 3.555 123.357 119.914 -0.186 0.000 2.735 189 V HA 0.910 5.030 4.120 0.000 0.000 0.310 189 V C 0.011 176.114 176.094 0.015 0.000 1.061 189 V CA -0.667 61.499 62.300 -0.223 0.000 0.913 189 V CB 2.032 33.613 31.823 -0.404 0.000 1.005 189 V HN 0.942 nan 8.190 nan 0.000 0.428 190 A N 2.420 125.189 122.820 -0.084 0.000 2.343 190 A HA 0.796 5.117 4.320 0.000 0.000 0.308 190 A C -0.891 176.767 177.584 0.123 0.000 1.092 190 A CA -0.453 51.609 52.037 0.041 0.000 0.751 190 A CB 1.511 20.475 19.000 -0.060 0.000 1.203 190 A HN 1.067 nan 8.150 nan 0.000 0.452 191 C N 2.678 122.093 119.300 0.193 0.000 2.535 191 C HA 0.844 5.304 4.460 0.000 0.000 0.319 191 C C -1.395 173.635 174.990 0.067 0.000 1.171 191 C CA -0.336 58.782 59.018 0.167 0.000 1.394 191 C CB 1.116 29.037 27.740 0.302 0.000 1.990 191 C HN 0.873 nan 8.230 nan 0.000 0.466 192 E N 5.078 125.309 120.200 0.051 0.000 2.275 192 E HA 0.590 4.940 4.350 0.000 0.000 0.270 192 E C -1.251 175.375 176.600 0.043 0.000 0.882 192 E CA -0.337 56.069 56.400 0.011 0.000 0.758 192 E CB 2.175 31.836 29.700 -0.065 0.000 1.195 192 E HN 0.691 nan 8.360 nan 0.000 0.419 193 I N 1.511 122.121 120.570 0.067 0.000 2.548 193 I HA 0.122 4.292 4.170 0.000 0.000 0.287 193 I C 0.753 176.961 176.117 0.150 0.000 1.103 193 I CA -0.567 60.795 61.300 0.104 0.000 1.049 193 I CB 2.229 40.275 38.000 0.077 0.000 1.232 193 I HN 0.449 nan 8.210 nan 0.000 0.429 194 T N 1.231 115.901 114.554 0.193 0.000 3.272 194 T HA 0.061 4.411 4.350 0.000 0.000 0.250 194 T C 1.463 176.362 174.700 0.332 0.000 1.082 194 T CA -0.148 62.127 62.100 0.292 0.000 0.968 194 T CB -0.118 68.961 68.868 0.351 0.000 1.015 194 T HN 0.379 nan 8.240 nan 0.000 0.563 195 V N 1.304 121.377 119.914 0.265 0.000 2.380 195 V HA -0.145 3.975 4.120 0.000 0.000 0.251 195 V C 2.470 178.753 176.094 0.315 0.000 1.063 195 V CA 1.590 64.044 62.300 0.257 0.000 1.055 195 V CB -0.611 31.329 31.823 0.194 0.000 0.657 195 V HN 0.537 nan 8.190 nan 0.000 0.455 196 L N 0.399 121.827 121.223 0.341 0.000 2.291 196 L HA -0.089 4.251 4.340 0.000 0.000 0.214 196 L C 2.319 179.435 176.870 0.411 0.000 1.120 196 L CA 1.533 56.615 54.840 0.402 0.000 0.799 196 L CB -0.231 42.152 42.059 0.541 0.000 0.925 196 L HN 0.565 nan 8.230 nan 0.000 0.446 197 S N -1.736 114.219 115.700 0.425 0.000 2.506 197 S HA 0.037 4.507 4.470 0.000 0.000 0.219 197 S C 0.558 175.359 174.600 0.334 0.000 1.031 197 S CA -0.527 57.893 58.200 0.367 0.000 0.911 197 S CB -0.304 63.202 63.200 0.511 0.000 0.812 197 S HN 0.139 nan 8.310 nan 0.000 0.497 198 F N 5.456 125.557 119.950 0.251 0.000 2.608 198 F HA 0.373 4.900 4.527 0.000 0.000 0.380 198 F C 0.473 176.391 175.800 0.196 0.000 1.083 198 F CA -0.077 58.065 58.000 0.237 0.000 1.266 198 F CB 0.443 39.587 39.000 0.241 0.000 1.076 198 F HN 0.374 nan 8.300 nan 0.000 0.574 199 R N 4.045 124.247 120.500 -0.497 0.000 2.712 199 R HA 0.587 4.927 4.340 0.000 0.000 0.272 199 R C -0.734 175.343 176.300 -0.372 0.000 1.032 199 R CA -0.785 55.132 56.100 -0.305 0.000 0.874 199 R CB 0.308 30.555 30.300 -0.087 0.000 1.256 199 R HN 0.820 nan 8.270 nan 0.000 0.468 200 G N 0.798 109.456 108.800 -0.236 0.000 2.651 200 G HA2 0.490 4.450 3.960 0.000 0.000 0.260 200 G HA3 0.490 4.450 3.960 0.000 0.000 0.260 200 G C -2.366 172.421 174.900 -0.189 0.000 1.216 200 G CA -1.112 43.785 45.100 -0.337 0.000 0.913 200 G HN 0.471 nan 8.290 nan 0.000 0.535 201 P HA 0.293 nan 4.420 nan 0.000 0.284 201 P C -0.923 176.137 177.300 -0.400 0.000 1.258 201 P CA -0.767 62.159 63.100 -0.290 0.000 0.824 201 P CB 1.460 32.942 31.700 -0.364 0.000 1.038 202 N N 0.013 118.420 118.700 -0.489 0.000 2.225 202 N HA 0.178 4.918 4.740 0.000 0.000 0.298 202 N C 0.473 175.826 175.510 -0.262 0.000 1.076 202 N CA -0.494 52.204 53.050 -0.586 0.000 0.792 202 N CB 1.370 39.108 38.487 -1.247 0.000 1.498 202 N HN 0.103 nan 8.380 nan 0.000 0.474 203 E N 1.059 121.158 120.200 -0.168 0.000 2.106 203 E HA 0.039 4.389 4.350 0.000 0.000 0.192 203 E C 1.359 177.947 176.600 -0.021 0.000 0.984 203 E CA 1.141 57.510 56.400 -0.052 0.000 0.806 203 E CB -0.026 29.656 29.700 -0.031 0.000 0.750 203 E HN 0.692 nan 8.360 nan 0.000 0.458 204 G N 0.159 108.926 108.800 -0.056 0.000 3.094 204 G HA2 -0.079 3.881 3.960 0.000 0.000 0.208 204 G HA3 -0.079 3.881 3.960 0.000 0.000 0.208 204 G C -0.317 174.600 174.900 0.030 0.000 1.189 204 G CA 0.043 45.137 45.100 -0.009 0.000 0.856 204 G HN 0.008 nan 8.290 nan 0.000 0.510 205 D N -1.326 119.100 120.400 0.042 0.000 2.616 205 D HA 0.178 4.818 4.640 0.000 0.000 0.238 205 D C -0.049 176.355 176.300 0.173 0.000 1.354 205 D CA -0.845 53.222 54.000 0.112 0.000 0.970 205 D CB 0.966 41.841 40.800 0.125 0.000 1.369 205 D HN -0.036 nan 8.370 nan 0.000 0.585 206 F N 3.573 123.561 119.950 0.063 0.000 2.374 206 F HA 0.186 4.713 4.527 0.001 0.000 0.291 206 F C 1.691 177.577 175.800 0.144 0.000 1.084 206 F CA 0.705 58.766 58.000 0.102 0.000 1.413 206 F CB 0.468 39.520 39.000 0.086 0.000 1.099 206 F HN 0.293 nan 8.300 nan 0.000 0.534 207 E N 1.110 121.464 120.200 0.255 0.000 2.023 207 E HA -0.251 4.099 4.350 0.000 0.000 0.196 207 E C 2.421 179.193 176.600 0.286 0.000 1.003 207 E CA 1.300 57.793 56.400 0.155 0.000 0.809 207 E CB -0.597 29.115 29.700 0.020 0.000 0.755 207 E HN 0.501 nan 8.360 nan 0.000 0.449 208 A N 1.412 124.384 122.820 0.254 0.000 1.917 208 A HA -0.224 4.096 4.320 0.000 0.000 0.219 208 A C 2.191 179.895 177.584 0.200 0.000 1.182 208 A CA 1.359 53.557 52.037 0.268 0.000 0.633 208 A CB -0.684 18.428 19.000 0.186 0.000 0.819 208 A HN 0.147 nan 8.150 nan 0.000 0.448 209 L N -0.471 120.797 121.223 0.075 0.000 2.081 209 L HA -0.188 4.152 4.340 0.000 0.000 0.212 209 L C 2.922 179.833 176.870 0.068 0.000 1.080 209 L CA 1.975 56.843 54.840 0.046 0.000 0.754 209 L CB -1.004 41.067 42.059 0.020 0.000 0.893 209 L HN 0.428 nan 8.230 nan 0.000 0.433 210 A N -1.661 121.085 122.820 -0.124 0.000 1.972 210 A HA -0.199 4.121 4.320 0.000 0.000 0.219 210 A C 2.038 179.427 177.584 -0.325 0.000 1.169 210 A CA 1.610 53.489 52.037 -0.263 0.000 0.635 210 A CB -0.846 17.938 19.000 -0.359 0.000 0.810 210 A HN 0.403 nan 8.150 nan 0.000 0.446 211 F N -0.451 119.431 119.950 -0.112 0.000 2.615 211 F HA -0.011 4.515 4.527 -0.000 0.000 0.297 211 F C 2.320 178.051 175.800 -0.114 0.000 1.124 211 F CA 0.785 58.605 58.000 -0.300 0.000 1.451 211 F CB 0.112 38.925 39.000 -0.313 0.000 1.103 211 F HN 0.159 nan 8.300 nan 0.000 0.569 212 Q N -0.140 119.722 119.800 0.105 0.000 2.378 212 Q HA 0.113 4.453 4.340 0.000 0.000 0.205 212 Q C 2.151 178.202 176.000 0.086 0.000 0.954 212 Q CA 1.008 56.843 55.803 0.052 0.000 0.901 212 Q CB -0.346 28.232 28.738 -0.267 0.000 0.981 212 Q HN 0.426 nan 8.270 nan 0.000 0.483 213 A N -0.360 122.489 122.820 0.049 0.000 1.993 213 A HA 0.268 4.588 4.320 0.000 0.000 0.207 213 A C 2.076 179.543 177.584 -0.195 0.000 1.224 213 A CA 0.942 52.907 52.037 -0.119 0.000 0.749 213 A CB -0.263 18.633 19.000 -0.173 0.000 0.884 213 A HN 0.360 nan 8.150 nan 0.000 0.467 214 G N -1.534 107.205 108.800 -0.103 0.000 2.662 214 G HA2 0.292 4.252 3.960 0.000 0.000 0.212 214 G HA3 0.292 4.252 3.960 0.000 0.000 0.212 214 G C 0.126 175.157 174.900 0.219 0.000 1.141 214 G CA 0.053 45.160 45.100 0.012 0.000 0.797 214 G HN 0.212 nan 8.290 nan 0.000 0.531 215 F N 1.032 120.962 119.950 -0.033 0.000 2.399 215 F HA 0.707 5.234 4.527 0.000 0.000 0.334 215 F C 0.718 176.496 175.800 -0.036 0.000 1.097 215 F CA -1.572 56.447 58.000 0.030 0.000 1.076 215 F CB 1.636 40.733 39.000 0.163 0.000 1.162 215 F HN 0.079 nan 8.300 nan 0.000 0.495 216 G N 1.909 110.737 108.800 0.047 0.000 2.798 216 G HA2 0.524 4.484 3.960 0.000 0.000 0.286 216 G HA3 0.524 4.484 3.960 0.000 0.000 0.286 216 G C -1.735 173.164 174.900 -0.002 0.000 1.389 216 G CA -0.774 44.327 45.100 0.001 0.000 0.894 216 G HN 0.359 nan 8.290 nan 0.000 0.488 217 D N -0.764 119.670 120.400 0.058 0.000 2.198 217 D HA 0.723 5.363 4.640 0.000 0.000 0.247 217 D C 0.424 176.768 176.300 0.074 0.000 1.010 217 D CA 0.297 54.343 54.000 0.076 0.000 0.880 217 D CB 1.865 42.747 40.800 0.138 0.000 1.209 217 D HN 0.870 nan 8.370 nan 0.000 0.451 218 G N -1.034 107.809 108.800 0.072 0.000 2.322 218 G HA2 0.617 4.577 3.960 0.000 0.000 0.295 218 G HA3 0.617 4.577 3.960 0.000 0.000 0.295 218 G C -2.008 173.010 174.900 0.197 0.000 1.369 218 G CA -0.253 44.936 45.100 0.147 0.000 0.821 218 G HN 0.619 nan 8.290 nan 0.000 0.536 219 A N -1.342 121.659 122.820 0.303 0.000 2.549 219 A HA 1.008 5.328 4.320 0.000 0.000 0.297 219 A C -0.071 177.561 177.584 0.079 0.000 1.061 219 A CA 0.137 52.274 52.037 0.166 0.000 0.690 219 A CB 1.848 20.889 19.000 0.069 0.000 1.287 219 A HN 2.267 nan 8.150 nan 0.000 0.402 220 G N -0.654 108.108 108.800 -0.063 0.000 2.563 220 G HA2 0.858 4.818 3.960 0.000 0.000 0.302 220 G HA3 0.858 4.818 3.960 0.000 0.000 0.302 220 G C -0.784 173.861 174.900 -0.425 0.000 1.301 220 G CA -0.027 44.920 45.100 -0.255 0.000 0.965 220 G HN 1.939 nan 8.290 nan 0.000 0.480 221 A N -0.008 122.590 122.820 -0.369 0.000 2.488 221 A HA 0.832 5.152 4.320 0.000 0.000 0.298 221 A C -0.509 176.938 177.584 -0.228 0.000 1.044 221 A CA -0.251 51.579 52.037 -0.345 0.000 0.693 221 A CB 1.578 20.420 19.000 -0.263 0.000 1.272 221 A HN 2.175 nan 8.150 nan 0.000 0.402 222 V N -0.436 119.358 119.914 -0.199 0.000 3.074 222 V HA 0.936 5.056 4.120 0.000 0.000 0.314 222 V C -0.740 175.242 176.094 -0.187 0.000 1.117 222 V CA -0.861 61.378 62.300 -0.103 0.000 1.014 222 V CB 1.674 33.530 31.823 0.055 0.000 1.057 222 V HN 0.819 nan 8.190 nan 0.000 0.438 223 V N 2.219 121.984 119.914 -0.248 0.000 2.417 223 V HA 0.628 4.748 4.120 0.000 0.000 0.291 223 V C -0.284 175.634 176.094 -0.293 0.000 1.024 223 V CA -0.394 61.658 62.300 -0.414 0.000 0.861 223 V CB 1.616 32.932 31.823 -0.844 0.000 0.985 223 V HN 0.795 nan 8.190 nan 0.000 0.436 224 V N 3.606 123.376 119.914 -0.240 0.000 2.495 224 V HA 0.962 5.082 4.120 0.000 0.000 0.298 224 V C 0.406 176.419 176.094 -0.136 0.000 1.031 224 V CA -0.140 62.077 62.300 -0.139 0.000 0.871 224 V CB 1.756 33.529 31.823 -0.084 0.000 0.988 224 V HN 1.036 nan 8.190 nan 0.000 0.432 225 G N 2.514 111.268 108.800 -0.078 0.000 2.742 225 G HA2 0.738 4.698 3.960 0.000 0.000 0.296 225 G HA3 0.738 4.698 3.960 0.000 0.000 0.296 225 G C -0.981 173.916 174.900 -0.006 0.000 1.436 225 G CA -0.040 45.038 45.100 -0.036 0.000 0.928 225 G HN 1.024 nan 8.290 nan 0.000 0.520 226 A N 0.930 123.750 122.820 0.000 0.000 2.269 226 A HA 0.741 5.061 4.320 0.000 0.000 0.319 226 A C 0.158 177.759 177.584 0.028 0.000 1.110 226 A CA -0.097 51.948 52.037 0.013 0.000 0.847 226 A CB 0.331 19.334 19.000 0.005 0.000 1.161 226 A HN 1.071 nan 8.150 nan 0.000 0.497 227 D N -0.108 120.308 120.400 0.028 0.000 2.812 227 D HA -0.097 4.543 4.640 0.000 0.000 0.237 227 D C -2.210 174.115 176.300 0.041 0.000 1.162 227 D CA 0.883 54.902 54.000 0.031 0.000 0.740 227 D CB -1.634 39.183 40.800 0.028 0.000 1.000 227 D HN 0.439 nan 8.370 nan 0.000 0.416 228 P HA -0.001 nan 4.420 nan 0.000 0.265 228 P C 0.797 178.122 177.300 0.041 0.000 1.193 228 P CA -0.237 62.897 63.100 0.057 0.000 0.765 228 P CB 0.706 32.435 31.700 0.049 0.000 0.823 229 L N 2.326 123.575 121.223 0.044 0.000 2.562 229 L HA 0.028 4.368 4.340 0.000 0.000 0.271 229 L C 1.399 178.272 176.870 0.006 0.000 1.167 229 L CA 0.203 55.053 54.840 0.018 0.000 0.917 229 L CB -0.388 41.673 42.059 0.003 0.000 1.187 229 L HN 0.465 nan 8.230 nan 0.000 0.482 230 E N 2.991 123.191 120.200 0.000 0.000 2.480 230 E HA 0.047 4.397 4.350 0.000 0.000 0.258 230 E C 1.148 177.739 176.600 -0.016 0.000 0.984 230 E CA 0.852 57.248 56.400 -0.006 0.000 0.930 230 E CB 0.397 30.092 29.700 -0.008 0.000 0.936 230 E HN 0.828 nan 8.360 nan 0.000 0.466 231 G N 3.785 112.575 108.800 -0.017 0.000 2.234 231 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 231 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 231 G C 0.644 175.524 174.900 -0.033 0.000 0.987 231 G CA 0.480 45.564 45.100 -0.027 0.000 0.625 231 G HN 0.582 nan 8.290 nan 0.000 0.532 232 I N 0.416 120.966 120.570 -0.033 0.000 3.366 232 I HA 0.314 4.484 4.170 0.000 0.000 0.267 232 I C 1.121 177.217 176.117 -0.034 0.000 1.149 232 I CA 0.319 61.587 61.300 -0.054 0.000 1.436 232 I CB 0.207 38.158 38.000 -0.082 0.000 1.379 232 I HN 0.164 nan 8.210 nan 0.000 0.460 233 E N 1.888 122.094 120.200 0.008 0.000 2.200 233 E HA 0.302 4.652 4.350 0.000 0.000 0.283 233 E C -0.609 176.023 176.600 0.054 0.000 1.015 233 E CA -0.267 56.180 56.400 0.079 0.000 0.819 233 E CB 1.075 30.868 29.700 0.155 0.000 1.081 233 E HN -0.025 nan 8.360 nan 0.000 0.397 234 K N 4.019 124.452 120.400 0.054 0.000 2.478 234 K HA 0.277 4.597 4.320 0.000 0.000 0.236 234 K C -2.598 173.997 176.600 -0.008 0.000 1.021 234 K CA -1.914 54.379 56.287 0.011 0.000 1.010 234 K CB 1.158 33.651 32.500 -0.011 0.000 1.331 234 K HN 0.218 nan 8.250 nan 0.000 0.470 235 P HA 0.016 nan 4.420 nan 0.000 0.265 235 P C 0.075 177.302 177.300 -0.121 0.000 1.193 235 P CA 0.211 63.288 63.100 -0.039 0.000 0.765 235 P CB 0.640 32.327 31.700 -0.022 0.000 0.823 236 I N 1.228 121.695 120.570 -0.172 0.000 2.628 236 I HA 0.022 4.192 4.170 0.000 0.000 0.255 236 I C 0.178 175.901 176.117 -0.657 0.000 1.119 236 I CA 0.887 61.937 61.300 -0.418 0.000 1.448 236 I CB -0.063 37.688 38.000 -0.415 0.000 1.133 236 I HN 0.272 nan 8.210 nan 0.000 0.438 237 Y N 0.099 120.385 120.300 -0.024 0.000 2.581 237 Y HA 0.451 5.002 4.550 0.000 0.000 0.345 237 Y C -0.471 175.429 175.900 0.001 0.000 1.036 237 Y CA -1.306 56.792 58.100 -0.004 0.000 1.042 237 Y CB 1.159 39.639 38.460 0.033 0.000 1.289 237 Y HN -0.132 nan 8.280 nan 0.000 0.471 238 E N 2.056 122.363 120.200 0.178 0.000 2.175 238 E HA 0.442 4.792 4.350 0.000 0.000 0.278 238 E C -1.003 175.673 176.600 0.127 0.000 0.969 238 E CA -0.568 55.900 56.400 0.113 0.000 0.796 238 E CB 1.531 31.274 29.700 0.072 0.000 1.104 238 E HN 0.431 nan 8.360 nan 0.000 0.395 239 I N 3.116 123.740 120.570 0.090 0.000 2.421 239 I HA 0.006 4.176 4.170 0.000 0.000 0.291 239 I C 1.069 177.232 176.117 0.078 0.000 1.089 239 I CA 0.174 61.513 61.300 0.066 0.000 1.354 239 I CB 0.855 38.874 38.000 0.032 0.000 1.413 239 I HN 0.684 nan 8.210 nan 0.000 0.513 240 A N 5.654 128.537 122.820 0.105 0.000 1.943 240 A HA 0.601 4.921 4.320 0.000 0.000 0.213 240 A C 0.998 178.607 177.584 0.042 0.000 1.181 240 A CA 0.935 53.044 52.037 0.119 0.000 0.653 240 A CB 0.180 19.323 19.000 0.239 0.000 0.833 240 A HN 0.756 nan 8.150 nan 0.000 0.451 241 A N -1.863 120.964 122.820 0.012 0.000 2.594 241 A HA 0.706 5.026 4.320 0.000 0.000 0.296 241 A C -0.839 176.729 177.584 -0.027 0.000 1.061 241 A CA 0.146 52.172 52.037 -0.018 0.000 0.689 241 A CB 0.590 19.564 19.000 -0.043 0.000 1.280 241 A HN 1.668 nan 8.150 nan 0.000 0.406 242 A N 2.175 124.979 122.820 -0.026 0.000 2.427 242 A HA 0.852 5.172 4.320 0.000 0.000 0.298 242 A C -0.547 177.024 177.584 -0.022 0.000 1.036 242 A CA -0.080 51.939 52.037 -0.029 0.000 0.701 242 A CB 1.042 20.028 19.000 -0.024 0.000 1.250 242 A HN 2.156 nan 8.150 nan 0.000 0.412 243 M N 0.955 120.541 119.600 -0.023 0.000 2.683 243 M HA 0.683 5.163 4.480 0.000 0.000 0.274 243 M C -1.473 174.822 176.300 -0.008 0.000 1.272 243 M CA -0.570 54.721 55.300 -0.014 0.000 0.833 243 M CB 1.955 34.545 32.600 -0.016 0.000 1.708 243 M HN 0.703 nan 8.290 nan 0.000 0.463 244 Q N 0.907 120.707 119.800 -0.001 0.000 2.375 244 Q HA 0.566 4.906 4.340 0.000 0.000 0.271 244 Q C -1.898 174.100 176.000 -0.003 0.000 1.074 244 Q CA -0.332 55.472 55.803 0.002 0.000 0.808 244 Q CB 2.926 31.672 28.738 0.013 0.000 1.327 244 Q HN 0.853 nan 8.270 nan 0.000 0.441 245 E N 1.245 121.440 120.200 -0.008 0.000 2.314 245 E HA 0.444 4.794 4.350 0.000 0.000 0.272 245 E C -1.610 174.980 176.600 -0.018 0.000 0.884 245 E CA -0.563 55.833 56.400 -0.007 0.000 0.753 245 E CB 2.189 31.889 29.700 -0.001 0.000 1.213 245 E HN 0.556 nan 8.360 nan 0.000 0.432 246 T N 2.175 116.722 114.554 -0.012 0.000 2.779 246 T HA 0.296 4.646 4.350 0.000 0.000 0.280 246 T C -0.482 174.217 174.700 -0.003 0.000 0.987 246 T CA -0.606 61.486 62.100 -0.014 0.000 0.966 246 T CB 1.124 69.988 68.868 -0.007 0.000 0.933 246 T HN 0.223 nan 8.240 nan 0.000 0.442 247 V N 3.330 123.243 119.914 -0.002 0.000 2.521 247 V HA 0.396 4.516 4.120 0.000 0.000 0.286 247 V C 1.095 177.196 176.094 0.011 0.000 1.034 247 V CA -0.845 61.457 62.300 0.003 0.000 1.045 247 V CB 0.132 31.955 31.823 0.001 0.000 0.974 247 V HN 1.126 nan 8.190 nan 0.000 0.480 248 A N 4.123 126.950 122.820 0.012 0.000 2.547 248 A HA 0.201 4.521 4.320 0.000 0.000 0.233 248 A C 0.888 178.486 177.584 0.022 0.000 1.067 248 A CA 0.170 52.217 52.037 0.017 0.000 0.763 248 A CB -0.464 18.544 19.000 0.014 0.000 1.007 248 A HN 1.149 nan 8.150 nan 0.000 0.506 249 E N -0.118 120.098 120.200 0.027 0.000 2.328 249 E HA -0.221 4.129 4.350 0.000 0.000 0.233 249 E C 0.358 176.982 176.600 0.040 0.000 1.219 249 E CA 0.880 57.299 56.400 0.032 0.000 0.717 249 E CB -1.977 27.738 29.700 0.025 0.000 1.210 249 E HN 1.081 nan 8.360 nan 0.000 0.381 250 S N -1.361 114.368 115.700 0.049 0.000 3.031 250 S HA 0.005 4.475 4.470 0.000 0.000 0.253 250 S C 1.357 176.013 174.600 0.093 0.000 0.996 250 S CA -0.220 58.018 58.200 0.063 0.000 1.098 250 S CB 0.561 63.788 63.200 0.045 0.000 1.042 250 S HN 0.302 nan 8.310 nan 0.000 0.593 251 Q N 1.663 121.524 119.800 0.101 0.000 2.291 251 Q HA -0.002 4.338 4.340 0.000 0.000 0.206 251 Q C 1.438 177.576 176.000 0.229 0.000 0.976 251 Q CA 2.023 57.912 55.803 0.143 0.000 0.875 251 Q CB -1.127 27.686 28.738 0.126 0.000 0.927 251 Q HN 0.592 nan 8.270 nan 0.000 0.450 252 G N 0.191 109.111 108.800 0.199 0.000 2.880 252 G HA2 0.241 4.201 3.960 0.000 0.000 0.209 252 G HA3 0.241 4.201 3.960 0.000 0.000 0.209 252 G C 1.449 176.559 174.900 0.350 0.000 1.157 252 G CA 0.408 45.658 45.100 0.250 0.000 0.779 252 G HN 0.506 nan 8.290 nan 0.000 0.539 253 A N -0.471 122.503 122.820 0.257 0.000 1.902 253 A HA 0.371 4.691 4.320 0.000 0.000 0.217 253 A C 0.942 178.697 177.584 0.285 0.000 1.181 253 A CA 1.535 53.709 52.037 0.227 0.000 0.623 253 A CB -0.083 18.996 19.000 0.132 0.000 0.818 253 A HN 0.834 nan 8.150 nan 0.000 0.443 254 V N -2.834 117.214 119.914 0.225 0.000 3.077 254 V HA 0.656 4.776 4.120 0.000 0.000 0.299 254 V C -0.218 175.719 176.094 -0.262 0.000 1.276 254 V CA 0.260 62.585 62.300 0.042 0.000 0.993 254 V CB 1.720 33.606 31.823 0.105 0.000 1.076 254 V HN 1.235 nan 8.190 nan 0.000 0.434 255 G N 2.789 111.072 108.800 -0.861 0.000 2.348 255 G HA2 0.786 4.747 3.960 0.000 0.000 0.296 255 G HA3 0.786 4.747 3.960 0.000 0.000 0.296 255 G C -0.357 174.138 174.900 -0.674 0.000 1.258 255 G CA 0.172 44.796 45.100 -0.794 0.000 0.868 255 G HN 1.885 nan 8.290 nan 0.000 0.488 256 G N -1.569 107.092 108.800 -0.232 0.000 2.466 256 G HA2 0.616 4.576 3.960 0.000 0.000 0.291 256 G HA3 0.616 4.576 3.960 0.000 0.000 0.291 256 G C -2.149 172.736 174.900 -0.025 0.000 1.460 256 G CA -0.674 44.424 45.100 -0.002 0.000 0.791 256 G HN 0.896 nan 8.290 nan 0.000 0.505 257 H N -0.389 118.899 119.070 0.363 0.000 2.771 257 H HA 0.497 5.052 4.556 -0.000 0.000 0.361 257 H C -1.233 173.876 175.328 -0.365 0.000 1.108 257 H CA -0.711 55.377 56.048 0.067 0.000 1.201 257 H CB 2.352 32.137 29.762 0.039 0.000 1.681 257 H HN 0.452 nan 8.280 nan 0.000 0.534 258 L N 4.248 125.055 121.223 -0.693 0.000 2.264 258 L HA 0.359 4.699 4.340 0.000 0.000 0.287 258 L C -0.315 176.065 176.870 -0.817 0.000 1.039 258 L CA -0.229 53.906 54.840 -1.175 0.000 0.829 258 L CB -0.146 41.031 42.059 -1.470 0.000 1.211 258 L HN 0.474 nan 8.230 nan 0.000 0.427 259 R N 3.338 123.303 120.500 -0.890 0.000 3.029 259 R HA 0.602 4.942 4.340 0.000 0.000 0.239 259 R C 0.642 176.308 176.300 -1.057 0.000 1.351 259 R CA -0.215 55.278 56.100 -1.012 0.000 1.052 259 R CB 0.523 29.981 30.300 -1.402 0.000 1.354 259 R HN 0.509 nan 8.270 nan 0.000 0.499 260 A N 0.629 122.929 122.820 -0.867 0.000 2.172 260 A HA -0.090 4.230 4.320 0.000 0.000 0.216 260 A C 1.131 178.545 177.584 -0.283 0.000 1.154 260 A CA 1.180 52.895 52.037 -0.536 0.000 0.701 260 A CB -0.714 18.096 19.000 -0.315 0.000 0.789 260 A HN 0.526 nan 8.150 nan 0.000 0.465 261 F N -2.564 117.273 119.950 -0.188 0.000 2.727 261 F HA 0.522 5.049 4.527 -0.000 0.000 0.302 261 F C 0.893 176.646 175.800 -0.078 0.000 1.097 261 F CA -0.768 57.165 58.000 -0.112 0.000 1.330 261 F CB -0.975 37.930 39.000 -0.160 0.000 1.084 261 F HN 0.403 nan 8.300 nan 0.000 0.578 262 G N -0.097 108.723 108.800 0.033 0.000 2.445 262 G HA2 -0.225 3.735 3.960 0.000 0.000 0.212 262 G HA3 -0.225 3.735 3.960 0.000 0.000 0.212 262 G C -1.291 173.565 174.900 -0.073 0.000 1.217 262 G CA -0.785 44.362 45.100 0.077 0.000 1.002 262 G HN 0.288 nan 8.290 nan 0.000 0.574 263 W N 0.597 121.892 121.300 -0.008 0.000 2.365 263 W HA 0.627 5.287 4.660 -0.000 0.000 0.316 263 W C 0.603 176.865 176.519 -0.428 0.000 1.164 263 W CA 0.500 57.675 57.345 -0.284 0.000 1.204 263 W CB 1.995 31.180 29.460 -0.458 0.000 1.213 263 W HN 0.574 nan 8.180 nan 0.000 0.539 264 T N 3.978 118.432 114.554 -0.167 0.000 2.824 264 T HA 0.602 4.952 4.350 0.000 0.000 0.282 264 T C -1.372 173.032 174.700 -0.492 0.000 0.993 264 T CA -0.581 61.360 62.100 -0.264 0.000 0.967 264 T CB 0.215 69.132 68.868 0.081 0.000 0.960 264 T HN 0.089 nan 8.240 nan 0.000 0.441 265 F N 5.064 124.878 119.950 -0.227 0.000 2.495 265 F HA 0.566 5.093 4.527 -0.000 0.000 0.327 265 F C -0.053 175.681 175.800 -0.111 0.000 1.103 265 F CA -1.195 56.553 58.000 -0.420 0.000 0.949 265 F CB 1.061 39.361 39.000 -1.168 0.000 1.142 265 F HN 0.598 nan 8.300 nan 0.000 0.457 266 Y N 1.236 121.665 120.300 0.215 0.000 2.596 266 Y HA 0.902 5.452 4.550 0.001 0.000 0.326 266 Y C -1.080 175.045 175.900 0.375 0.000 1.167 266 Y CA -2.429 55.786 58.100 0.191 0.000 1.246 266 Y CB 1.390 39.905 38.460 0.092 0.000 1.347 266 Y HN 0.476 nan 8.280 nan 0.000 0.515 267 F N -1.520 118.726 119.950 0.492 0.000 2.725 267 F HA 0.625 5.152 4.527 -0.000 0.000 0.309 267 F C -2.367 173.606 175.800 0.289 0.000 1.132 267 F CA -1.825 56.381 58.000 0.343 0.000 0.957 267 F CB 0.706 39.852 39.000 0.242 0.000 1.286 267 F HN 0.556 nan 8.300 nan 0.000 0.440 268 L N 2.930 124.421 121.223 0.446 0.000 2.350 268 L HA 0.384 4.724 4.340 0.000 0.000 0.275 268 L C 1.092 178.199 176.870 0.395 0.000 1.099 268 L CA -0.654 54.371 54.840 0.308 0.000 0.808 268 L CB 0.757 42.933 42.059 0.194 0.000 1.149 268 L HN 0.677 nan 8.230 nan 0.000 0.442 269 N N 1.165 120.041 118.700 0.293 0.000 2.205 269 N HA -0.172 4.568 4.740 0.000 0.000 0.186 269 N C 1.174 176.760 175.510 0.128 0.000 1.015 269 N CA 1.039 54.234 53.050 0.242 0.000 0.862 269 N CB 0.003 38.566 38.487 0.127 0.000 0.986 269 N HN 0.602 nan 8.380 nan 0.000 0.429 270 Q N 0.347 120.205 119.800 0.097 0.000 2.322 270 Q HA 0.070 4.410 4.340 0.000 0.000 0.203 270 Q C 1.736 177.750 176.000 0.023 0.000 0.923 270 Q CA -0.091 55.737 55.803 0.041 0.000 0.949 270 Q CB -0.388 28.368 28.738 0.029 0.000 1.039 270 Q HN 0.268 nan 8.270 nan 0.000 0.496 271 L N 1.937 123.190 121.223 0.050 0.000 2.081 271 L HA -0.098 4.242 4.340 0.000 0.000 0.212 271 L C -0.906 175.914 176.870 -0.084 0.000 1.080 271 L CA 1.987 56.833 54.840 0.009 0.000 0.754 271 L CB -1.270 40.816 42.059 0.045 0.000 0.893 271 L HN 0.052 nan 8.230 nan 0.000 0.433 272 P HA -0.177 nan 4.420 nan 0.000 0.214 272 P C 1.673 178.886 177.300 -0.146 0.000 1.163 272 P CA 2.192 65.197 63.100 -0.158 0.000 0.883 272 P CB -0.267 31.351 31.700 -0.135 0.000 0.788 273 A N -0.564 122.199 122.820 -0.095 0.000 1.903 273 A HA -0.248 4.073 4.320 0.000 0.000 0.219 273 A C 2.240 179.772 177.584 -0.087 0.000 1.191 273 A CA 2.044 54.032 52.037 -0.082 0.000 0.638 273 A CB -1.841 17.131 19.000 -0.048 0.000 0.823 273 A HN 0.122 nan 8.150 nan 0.000 0.451 274 I N -0.564 119.964 120.570 -0.070 0.000 2.163 274 I HA -0.292 3.878 4.170 0.000 0.000 0.243 274 I C 2.355 178.409 176.117 -0.104 0.000 1.085 274 I CA 1.605 62.869 61.300 -0.061 0.000 1.347 274 I CB -0.345 37.640 38.000 -0.024 0.000 1.044 274 I HN 0.326 nan 8.210 nan 0.000 0.408 275 I N 0.528 120.995 120.570 -0.172 0.000 2.179 275 I HA -0.290 3.880 4.170 0.000 0.000 0.242 275 I C 2.709 178.683 176.117 -0.238 0.000 1.088 275 I CA 1.498 62.638 61.300 -0.266 0.000 1.357 275 I CB -0.444 37.240 38.000 -0.526 0.000 1.051 275 I HN 0.188 nan 8.210 nan 0.000 0.409 276 A N -0.051 122.632 122.820 -0.227 0.000 1.969 276 A HA -0.187 4.133 4.320 0.000 0.000 0.218 276 A C 1.784 179.279 177.584 -0.149 0.000 1.169 276 A CA 1.682 53.595 52.037 -0.206 0.000 0.635 276 A CB -0.439 18.440 19.000 -0.202 0.000 0.810 276 A HN 0.325 nan 8.150 nan 0.000 0.445 277 D N -0.048 120.286 120.400 -0.111 0.000 2.363 277 D HA -0.009 4.631 4.640 0.000 0.000 0.220 277 D C 0.594 176.859 176.300 -0.058 0.000 0.994 277 D CA 0.485 54.441 54.000 -0.073 0.000 0.890 277 D CB -0.076 40.693 40.800 -0.052 0.000 0.906 277 D HN 0.441 nan 8.370 nan 0.000 0.530 278 N N -0.149 118.509 118.700 -0.070 0.000 2.197 278 N HA 0.139 4.879 4.740 0.000 0.000 0.228 278 N C 1.341 176.823 175.510 -0.046 0.000 1.212 278 N CA -0.060 52.962 53.050 -0.046 0.000 0.883 278 N CB 1.334 39.799 38.487 -0.037 0.000 1.107 278 N HN 0.161 nan 8.380 nan 0.000 0.519 279 L N 0.096 121.273 121.223 -0.078 0.000 2.162 279 L HA 0.093 4.433 4.340 0.000 0.000 0.205 279 L C 2.456 179.275 176.870 -0.086 0.000 1.086 279 L CA 0.819 55.611 54.840 -0.082 0.000 0.778 279 L CB -0.502 41.476 42.059 -0.135 0.000 0.928 279 L HN 0.146 nan 8.230 nan 0.000 0.446 280 G N 0.299 109.049 108.800 -0.084 0.000 2.547 280 G HA2 -0.335 3.625 3.960 0.000 0.000 0.221 280 G HA3 -0.335 3.625 3.960 0.000 0.000 0.221 280 G C 1.686 176.621 174.900 0.058 0.000 1.140 280 G CA 0.925 46.025 45.100 0.000 0.000 0.760 280 G HN 0.272 nan 8.290 nan 0.000 0.583 281 R N 0.088 120.606 120.500 0.031 0.000 2.082 281 R HA -0.026 4.314 4.340 0.000 0.000 0.234 281 R C 3.147 179.465 176.300 0.031 0.000 1.136 281 R CA 1.581 57.702 56.100 0.034 0.000 0.935 281 R CB -0.615 29.697 30.300 0.019 0.000 0.842 281 R HN 0.322 nan 8.270 nan 0.000 0.430 282 S N 0.869 116.577 115.700 0.014 0.000 2.359 282 S HA -0.156 4.314 4.470 0.000 0.000 0.223 282 S C 1.896 176.506 174.600 0.017 0.000 1.039 282 S CA 1.405 59.611 58.200 0.009 0.000 1.042 282 S CB -0.295 62.908 63.200 0.006 0.000 0.915 282 S HN 0.198 nan 8.310 nan 0.000 0.439 283 L N 0.722 121.956 121.223 0.019 0.000 2.191 283 L HA -0.112 4.228 4.340 0.000 0.000 0.212 283 L C 2.509 179.495 176.870 0.194 0.000 1.103 283 L CA 1.022 55.901 54.840 0.065 0.000 0.769 283 L CB -0.408 41.596 42.059 -0.093 0.000 0.908 283 L HN 0.252 nan 8.230 nan 0.000 0.438 284 E N 0.447 120.755 120.200 0.180 0.000 2.015 284 E HA -0.184 4.166 4.350 0.000 0.000 0.191 284 E C 2.303 178.935 176.600 0.053 0.000 0.991 284 E CA 1.171 57.656 56.400 0.142 0.000 0.802 284 E CB 0.012 29.778 29.700 0.110 0.000 0.759 284 E HN 0.185 nan 8.360 nan 0.000 0.447 285 R N -0.531 119.987 120.500 0.029 0.000 2.200 285 R HA -0.113 4.227 4.340 0.000 0.000 0.234 285 R C 1.938 178.221 176.300 -0.028 0.000 1.127 285 R CA 1.049 57.147 56.100 -0.004 0.000 0.989 285 R CB -0.101 30.197 30.300 -0.004 0.000 0.869 285 R HN 0.175 nan 8.270 nan 0.000 0.459 286 A N -0.121 122.685 122.820 -0.024 0.000 1.901 286 A HA 0.087 4.407 4.320 0.000 0.000 0.210 286 A C 1.791 179.311 177.584 -0.107 0.000 1.208 286 A CA 0.477 52.474 52.037 -0.066 0.000 0.644 286 A CB 0.132 19.092 19.000 -0.067 0.000 0.863 286 A HN 0.167 nan 8.150 nan 0.000 0.454 287 L N -0.904 120.285 121.223 -0.056 0.000 2.616 287 L HA 0.181 4.522 4.340 0.000 0.000 0.229 287 L C 2.607 179.400 176.870 -0.129 0.000 1.110 287 L CA 0.587 55.365 54.840 -0.103 0.000 0.884 287 L CB -0.052 42.017 42.059 0.017 0.000 1.115 287 L HN 0.409 nan 8.230 nan 0.000 0.481 288 A N 1.171 123.939 122.820 -0.087 0.000 1.897 288 A HA -0.029 4.291 4.320 0.000 0.000 0.215 288 A C -0.074 177.437 177.584 -0.123 0.000 1.181 288 A CA 1.043 53.023 52.037 -0.094 0.000 0.620 288 A CB -1.523 17.445 19.000 -0.054 0.000 0.821 288 A HN 0.222 nan 8.150 nan 0.000 0.443 289 P HA -0.157 nan 4.420 nan 0.000 0.217 289 P C 0.946 178.126 177.300 -0.200 0.000 1.148 289 P CA 1.023 64.035 63.100 -0.148 0.000 0.834 289 P CB -0.150 31.457 31.700 -0.155 0.000 0.783 290 L N -2.869 118.176 121.223 -0.297 0.000 2.591 290 L HA 0.280 4.620 4.340 0.000 0.000 0.228 290 L C 1.136 177.865 176.870 -0.235 0.000 1.133 290 L CA 0.301 54.909 54.840 -0.386 0.000 0.880 290 L CB -1.111 40.477 42.059 -0.785 0.000 1.033 290 L HN 0.014 nan 8.230 nan 0.000 0.450 291 G N 1.445 110.142 108.800 -0.172 0.000 2.359 291 G HA2 -0.226 3.734 3.960 0.000 0.000 0.298 291 G HA3 -0.226 3.734 3.960 0.000 0.000 0.298 291 G C -0.074 174.757 174.900 -0.115 0.000 1.030 291 G CA -0.035 44.993 45.100 -0.120 0.000 1.149 291 G HN 0.105 nan 8.290 nan 0.000 0.512 292 V N 1.866 121.694 119.914 -0.143 0.000 2.461 292 V HA 0.302 4.422 4.120 0.000 0.000 0.275 292 V C 1.749 177.741 176.094 -0.169 0.000 1.047 292 V CA -0.556 61.669 62.300 -0.125 0.000 0.955 292 V CB 1.377 33.129 31.823 -0.118 0.000 0.988 292 V HN 0.539 nan 8.190 nan 0.000 0.471 293 R N 2.343 122.764 120.500 -0.132 0.000 2.051 293 R HA 0.114 4.454 4.340 0.000 0.000 0.225 293 R C 0.404 176.552 176.300 -0.255 0.000 1.155 293 R CA 0.707 56.711 56.100 -0.161 0.000 0.945 293 R CB 0.195 30.440 30.300 -0.091 0.000 0.840 293 R HN 0.630 nan 8.270 nan 0.000 0.432 294 E N -0.674 119.419 120.200 -0.179 0.000 2.195 294 E HA 0.115 4.465 4.350 0.000 0.000 0.271 294 E C 0.097 176.657 176.600 -0.067 0.000 0.923 294 E CA -0.377 55.917 56.400 -0.177 0.000 0.790 294 E CB 0.860 30.537 29.700 -0.039 0.000 1.155 294 E HN 0.060 nan 8.360 nan 0.000 0.402 295 W N 2.103 123.479 121.300 0.126 0.000 2.350 295 W HA -0.132 4.528 4.660 -0.000 0.000 0.289 295 W C 1.415 178.131 176.519 0.328 0.000 1.215 295 W CA 0.158 57.652 57.345 0.247 0.000 1.236 295 W CB 0.094 29.688 29.460 0.223 0.000 1.130 295 W HN 0.478 nan 8.180 nan 0.000 0.541 296 N N 0.465 119.403 118.700 0.396 0.000 2.571 296 N HA -0.099 4.642 4.740 0.000 0.000 0.189 296 N C 0.438 176.106 175.510 0.264 0.000 1.154 296 N CA 0.933 54.171 53.050 0.313 0.000 0.907 296 N CB -0.241 38.357 38.487 0.185 0.000 0.977 296 N HN 0.236 nan 8.380 nan 0.000 0.449 297 D N -0.018 120.520 120.400 0.229 0.000 2.348 297 D HA -0.013 4.627 4.640 0.000 0.000 0.211 297 D C 0.966 177.375 176.300 0.180 0.000 0.998 297 D CA 0.298 54.399 54.000 0.168 0.000 0.873 297 D CB 0.600 41.465 40.800 0.107 0.000 0.925 297 D HN 0.110 nan 8.370 nan 0.000 0.524 298 V N -1.398 118.625 119.914 0.181 0.000 3.019 298 V HA 0.675 4.795 4.120 0.000 0.000 0.317 298 V C -0.166 175.933 176.094 0.009 0.000 1.094 298 V CA -1.266 61.033 62.300 -0.002 0.000 1.000 298 V CB 1.373 33.040 31.823 -0.259 0.000 1.060 298 V HN -0.049 nan 8.190 nan 0.000 0.443 299 F N -0.407 119.496 119.950 -0.078 0.000 2.411 299 F HA 0.901 5.428 4.527 0.000 0.000 0.324 299 F C -1.012 174.627 175.800 -0.267 0.000 1.086 299 F CA -1.532 56.467 58.000 -0.002 0.000 1.028 299 F CB 0.941 39.965 39.000 0.041 0.000 1.284 299 F HN 0.540 nan 8.300 nan 0.000 0.501 300 W N 0.951 122.385 121.300 0.223 0.000 2.781 300 W HA 0.635 5.295 4.660 -0.000 0.000 0.333 300 W C -1.753 174.824 176.519 0.096 0.000 1.047 300 W CA -1.006 56.380 57.345 0.069 0.000 1.236 300 W CB 2.118 31.594 29.460 0.027 0.000 1.394 300 W HN 0.361 nan 8.180 nan 0.000 0.466 301 V N 3.947 123.969 119.914 0.180 0.000 2.289 301 V HA 0.655 4.775 4.120 0.000 0.000 0.272 301 V C 0.052 176.178 176.094 0.054 0.000 1.026 301 V CA -0.868 61.488 62.300 0.093 0.000 0.807 301 V CB 0.337 32.149 31.823 -0.018 0.000 1.044 301 V HN 0.592 nan 8.190 nan 0.000 0.443 302 A N 2.447 125.327 122.820 0.100 0.000 2.304 302 A HA 0.633 4.954 4.320 0.000 0.000 0.323 302 A C -0.254 177.331 177.584 0.002 0.000 1.195 302 A CA -0.597 51.482 52.037 0.070 0.000 0.826 302 A CB 0.243 19.335 19.000 0.153 0.000 1.184 302 A HN 0.960 nan 8.150 nan 0.000 0.496 303 H N 4.835 123.773 119.070 -0.221 0.000 3.091 303 H HA 0.156 4.711 4.556 -0.000 0.000 0.289 303 H C -1.501 173.809 175.328 -0.030 0.000 0.995 303 H CA -0.682 55.239 56.048 -0.211 0.000 1.461 303 H CB 0.842 30.341 29.762 -0.438 0.000 1.510 303 H HN 0.375 nan 8.280 nan 0.000 0.546 304 P HA -0.092 nan 4.420 nan 0.000 0.215 304 P C 1.244 178.299 177.300 -0.408 0.000 1.157 304 P CA 2.008 64.903 63.100 -0.342 0.000 0.863 304 P CB 0.062 31.613 31.700 -0.248 0.000 0.787 305 G N 1.171 109.595 108.800 -0.628 0.000 5.266 305 G HA2 -0.304 3.656 3.960 0.000 0.000 0.262 305 G HA3 -0.304 3.656 3.960 0.000 0.000 0.262 305 G C 0.186 174.917 174.900 -0.281 0.000 1.359 305 G CA 0.888 45.864 45.100 -0.206 0.000 0.955 305 G HN 0.797 nan 8.290 nan 0.000 0.754 306 N N -2.604 115.781 118.700 -0.525 0.000 3.116 306 N HA 0.263 5.003 4.740 0.000 0.000 0.244 306 N C 0.295 175.399 175.510 -0.676 0.000 1.485 306 N CA 0.189 52.763 53.050 -0.794 0.000 0.884 306 N CB -0.151 38.148 38.487 -0.313 0.000 1.415 306 N HN 0.343 nan 8.380 nan 0.000 0.524 307 W N 0.369 121.281 121.300 -0.647 0.000 2.358 307 W HA -0.080 4.580 4.660 -0.000 0.000 0.303 307 W C 1.666 178.040 176.519 -0.240 0.000 1.208 307 W CA 2.688 59.829 57.345 -0.340 0.000 1.274 307 W CB -0.425 28.971 29.460 -0.108 0.000 1.138 307 W HN 0.768 nan 8.180 nan 0.000 0.515 308 A N 0.583 123.379 122.820 -0.040 0.000 1.902 308 A HA -0.211 4.109 4.320 0.000 0.000 0.217 308 A C 1.970 179.438 177.584 -0.194 0.000 1.181 308 A CA 1.925 53.912 52.037 -0.082 0.000 0.623 308 A CB -1.117 17.848 19.000 -0.059 0.000 0.818 308 A HN 0.297 nan 8.150 nan 0.000 0.443 309 I N -0.349 120.072 120.570 -0.248 0.000 2.163 309 I HA -0.289 3.881 4.170 0.000 0.000 0.243 309 I C 2.341 178.268 176.117 -0.316 0.000 1.085 309 I CA 1.470 62.595 61.300 -0.292 0.000 1.347 309 I CB -0.403 37.416 38.000 -0.302 0.000 1.044 309 I HN 0.326 nan 8.210 nan 0.000 0.408 310 I N 0.626 120.973 120.570 -0.371 0.000 2.127 310 I HA -0.328 3.843 4.170 0.000 0.000 0.241 310 I C 2.172 178.060 176.117 -0.380 0.000 1.075 310 I CA 1.509 62.571 61.300 -0.397 0.000 1.334 310 I CB -0.568 37.101 38.000 -0.551 0.000 1.040 310 I HN 0.215 nan 8.210 nan 0.000 0.405 311 D N 1.046 121.205 120.400 -0.402 0.000 2.133 311 D HA -0.210 4.430 4.640 0.000 0.000 0.195 311 D C 2.212 178.380 176.300 -0.220 0.000 0.997 311 D CA 1.752 55.578 54.000 -0.290 0.000 0.840 311 D CB -0.248 40.430 40.800 -0.203 0.000 0.947 311 D HN 0.399 nan 8.370 nan 0.000 0.452 312 A N 0.291 122.982 122.820 -0.215 0.000 1.902 312 A HA -0.130 4.190 4.320 0.000 0.000 0.217 312 A C 2.408 179.860 177.584 -0.221 0.000 1.181 312 A CA 0.921 52.843 52.037 -0.191 0.000 0.623 312 A CB -0.651 18.235 19.000 -0.190 0.000 0.818 312 A HN 0.202 nan 8.150 nan 0.000 0.443 313 I N -0.699 119.709 120.570 -0.269 0.000 2.113 313 I HA -0.266 3.904 4.170 0.000 0.000 0.238 313 I C 2.602 178.513 176.117 -0.343 0.000 1.070 313 I CA 1.846 62.958 61.300 -0.312 0.000 1.332 313 I CB -0.353 37.458 38.000 -0.315 0.000 1.044 313 I HN 0.567 nan 8.210 nan 0.000 0.402 314 E N 1.277 121.281 120.200 -0.327 0.000 2.070 314 E HA -0.298 4.052 4.350 0.000 0.000 0.197 314 E C 2.152 178.625 176.600 -0.212 0.000 1.004 314 E CA 1.706 57.930 56.400 -0.294 0.000 0.805 314 E CB -0.091 29.455 29.700 -0.257 0.000 0.744 314 E HN 0.501 nan 8.360 nan 0.000 0.451 315 A N 0.500 123.213 122.820 -0.178 0.000 2.014 315 A HA -0.129 4.191 4.320 0.000 0.000 0.218 315 A C 2.053 179.571 177.584 -0.109 0.000 1.163 315 A CA 1.630 53.594 52.037 -0.122 0.000 0.652 315 A CB -0.289 18.649 19.000 -0.103 0.000 0.808 315 A HN 0.165 nan 8.150 nan 0.000 0.449 316 K N -0.026 120.286 120.400 -0.146 0.000 2.098 316 K HA 0.170 4.490 4.320 0.000 0.000 0.203 316 K C 1.325 177.858 176.600 -0.111 0.000 1.051 316 K CA 1.086 57.299 56.287 -0.124 0.000 0.957 316 K CB -0.347 32.060 32.500 -0.155 0.000 0.738 316 K HN 0.390 nan 8.250 nan 0.000 0.447 317 L N 1.481 122.583 121.223 -0.201 0.000 2.592 317 L HA 0.144 4.484 4.340 0.000 0.000 0.227 317 L C -0.160 176.723 176.870 0.021 0.000 1.127 317 L CA 0.074 54.804 54.840 -0.183 0.000 0.884 317 L CB -0.328 41.389 42.059 -0.570 0.000 1.065 317 L HN 0.296 nan 8.230 nan 0.000 0.457 318 Q N 0.099 119.879 119.800 -0.033 0.000 2.453 318 Q HA -0.200 4.140 4.340 0.000 0.000 0.294 318 Q C -0.279 175.718 176.000 -0.004 0.000 1.295 318 Q CA 0.481 56.283 55.803 -0.001 0.000 0.853 318 Q CB -2.319 26.452 28.738 0.055 0.000 1.193 318 Q HN 0.510 nan 8.270 nan 0.000 0.461 319 L N 1.272 122.438 121.223 -0.095 0.000 2.426 319 L HA 0.197 4.537 4.340 0.000 0.000 0.271 319 L C 1.271 178.099 176.870 -0.069 0.000 1.169 319 L CA -0.025 54.750 54.840 -0.108 0.000 0.836 319 L CB 0.713 42.585 42.059 -0.312 0.000 1.112 319 L HN 0.281 nan 8.230 nan 0.000 0.465 320 S N 2.623 118.314 115.700 -0.015 0.000 2.579 320 S HA 0.169 4.639 4.470 0.000 0.000 0.275 320 S C -1.579 173.005 174.600 -0.026 0.000 1.345 320 S CA -1.141 57.055 58.200 -0.006 0.000 1.031 320 S CB 0.689 63.905 63.200 0.027 0.000 0.892 320 S HN 0.490 nan 8.310 nan 0.000 0.529 321 P HA -0.214 nan 4.420 nan 0.000 0.217 321 P C 1.090 178.384 177.300 -0.010 0.000 1.148 321 P CA 1.734 64.817 63.100 -0.028 0.000 0.834 321 P CB -0.269 31.429 31.700 -0.003 0.000 0.783 322 D N 0.288 120.700 120.400 0.020 0.000 2.149 322 D HA -0.202 4.438 4.640 0.000 0.000 0.198 322 D C 1.524 177.864 176.300 0.066 0.000 0.990 322 D CA 1.298 55.325 54.000 0.046 0.000 0.839 322 D CB -0.719 40.118 40.800 0.061 0.000 0.948 322 D HN 0.063 nan 8.370 nan 0.000 0.460 323 K N 0.215 120.652 120.400 0.062 0.000 2.074 323 K HA -0.034 4.286 4.320 0.000 0.000 0.209 323 K C 2.102 178.756 176.600 0.090 0.000 1.048 323 K CA 0.756 57.110 56.287 0.113 0.000 0.926 323 K CB -0.267 32.229 32.500 -0.007 0.000 0.713 323 K HN 0.375 nan 8.250 nan 0.000 0.444 324 L N 0.816 122.027 121.223 -0.020 0.000 2.858 324 L HA 0.078 4.418 4.340 0.000 0.000 0.251 324 L C 1.773 178.628 176.870 -0.026 0.000 1.149 324 L CA 0.011 54.827 54.840 -0.039 0.000 0.955 324 L CB 0.148 42.110 42.059 -0.161 0.000 1.289 324 L HN 0.056 nan 8.230 nan 0.000 0.542 325 S N -0.929 114.777 115.700 0.009 0.000 2.419 325 S HA -0.197 4.274 4.470 0.000 0.000 0.235 325 S C 2.019 176.681 174.600 0.104 0.000 1.019 325 S CA 1.675 59.901 58.200 0.043 0.000 0.982 325 S CB -0.765 62.467 63.200 0.054 0.000 0.789 325 S HN 0.570 nan 8.310 nan 0.000 0.490 326 T N 0.089 114.706 114.554 0.105 0.000 2.857 326 T HA 0.235 4.585 4.350 0.000 0.000 0.266 326 T C 2.027 176.836 174.700 0.181 0.000 1.048 326 T CA 0.868 63.055 62.100 0.146 0.000 1.139 326 T CB -0.819 68.122 68.868 0.122 0.000 0.874 326 T HN 0.534 nan 8.240 nan 0.000 0.455 327 A N 2.265 125.152 122.820 0.112 0.000 1.902 327 A HA -0.039 4.281 4.320 0.000 0.000 0.217 327 A C 2.608 180.263 177.584 0.118 0.000 1.181 327 A CA 1.292 53.378 52.037 0.082 0.000 0.623 327 A CB -0.638 18.358 19.000 -0.007 0.000 0.818 327 A HN 0.505 nan 8.150 nan 0.000 0.443 328 R N -1.602 118.939 120.500 0.068 0.000 2.091 328 R HA -0.186 4.154 4.340 0.000 0.000 0.238 328 R C 2.253 178.759 176.300 0.342 0.000 1.136 328 R CA 1.775 57.950 56.100 0.125 0.000 0.959 328 R CB -0.576 29.712 30.300 -0.021 0.000 0.856 328 R HN 0.850 nan 8.270 nan 0.000 0.437 329 H N 0.359 119.555 119.070 0.211 0.000 2.389 329 H HA -0.026 4.530 4.556 0.000 0.000 0.299 329 H C 1.845 177.329 175.328 0.260 0.000 1.081 329 H CA 1.440 57.619 56.048 0.218 0.000 1.345 329 H CB 0.108 29.976 29.762 0.177 0.000 1.393 329 H HN -0.090 nan 8.280 nan 0.000 0.520 330 V N 0.136 120.241 119.914 0.319 0.000 2.379 330 V HA -0.178 3.942 4.120 0.000 0.000 0.245 330 V C 2.173 178.433 176.094 0.277 0.000 1.044 330 V CA 1.770 64.280 62.300 0.350 0.000 1.036 330 V CB -0.749 31.248 31.823 0.289 0.000 0.664 330 V HN 0.457 nan 8.190 nan 0.000 0.453 331 F N 1.015 121.032 119.950 0.112 0.000 2.293 331 F HA -0.134 4.393 4.527 0.000 0.000 0.300 331 F C 2.272 178.117 175.800 0.075 0.000 1.086 331 F CA 1.862 59.912 58.000 0.082 0.000 1.375 331 F CB -0.302 38.751 39.000 0.089 0.000 1.045 331 F HN 0.081 nan 8.300 nan 0.000 0.516 332 T N -0.178 114.418 114.554 0.070 0.000 2.851 332 T HA -0.089 4.261 4.350 0.000 0.000 0.262 332 T C 1.607 176.160 174.700 -0.245 0.000 1.043 332 T CA 1.388 63.437 62.100 -0.086 0.000 1.140 332 T CB -0.085 68.821 68.868 0.064 0.000 0.872 332 T HN 0.223 nan 8.240 nan 0.000 0.446 333 E N -0.373 119.654 120.200 -0.287 0.000 2.447 333 E HA 0.102 4.453 4.350 0.000 0.000 0.195 333 E C 0.546 176.751 176.600 -0.659 0.000 1.028 333 E CA 0.551 56.659 56.400 -0.486 0.000 0.876 333 E CB 0.352 29.666 29.700 -0.643 0.000 0.885 333 E HN 0.634 nan 8.360 nan 0.000 0.500 334 Y N -0.750 119.459 120.300 -0.151 0.000 2.476 334 Y HA 0.302 4.852 4.550 -0.000 0.000 0.274 334 Y C 1.269 177.023 175.900 -0.243 0.000 1.120 334 Y CA 0.241 58.263 58.100 -0.131 0.000 1.214 334 Y CB 0.912 39.242 38.460 -0.217 0.000 1.285 334 Y HN 0.057 nan 8.280 nan 0.000 0.520 335 G N 1.596 110.250 108.800 -0.244 0.000 2.681 335 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 335 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 335 G C -0.808 174.018 174.900 -0.124 0.000 1.353 335 G CA -0.358 44.485 45.100 -0.428 0.000 0.872 335 G HN 0.274 nan 8.290 nan 0.000 0.557 336 N N 0.539 119.259 118.700 0.034 0.000 2.437 336 N HA 0.485 5.225 4.740 0.000 0.000 0.243 336 N C 0.936 176.347 175.510 -0.163 0.000 1.041 336 N CA -0.367 52.747 53.050 0.106 0.000 0.940 336 N CB 0.314 38.997 38.487 0.327 0.000 1.133 336 N HN 0.487 nan 8.380 nan 0.000 0.506 337 M N 2.489 121.994 119.600 -0.158 0.000 2.626 337 M HA 0.078 4.558 4.480 0.000 0.000 0.262 337 M C 0.257 176.440 176.300 -0.195 0.000 1.256 337 M CA -0.291 54.883 55.300 -0.211 0.000 0.981 337 M CB -0.147 32.310 32.600 -0.238 0.000 1.492 337 M HN 0.500 nan 8.290 nan 0.000 0.474 338 Q N -0.352 119.300 119.800 -0.247 0.000 1.669 338 Q HA -0.315 4.025 4.340 0.000 0.000 0.383 338 Q C 1.513 177.438 176.000 -0.125 0.000 0.879 338 Q CA 2.422 58.087 55.803 -0.231 0.000 0.787 338 Q CB -1.539 26.959 28.738 -0.400 0.000 3.896 338 Q HN 0.611 nan 8.270 nan 0.000 0.687 339 S N -0.432 115.165 115.700 -0.172 0.000 2.440 339 S HA -0.122 4.348 4.470 0.000 0.000 0.240 339 S C 1.739 176.386 174.600 0.079 0.000 1.014 339 S CA 1.560 59.696 58.200 -0.107 0.000 0.980 339 S CB -0.501 62.625 63.200 -0.123 0.000 0.775 339 S HN 0.739 nan 8.310 nan 0.000 0.499 340 A N 1.639 124.520 122.820 0.100 0.000 2.016 340 A HA 0.077 4.397 4.320 0.000 0.000 0.217 340 A C 2.345 180.157 177.584 0.380 0.000 1.162 340 A CA 1.498 53.689 52.037 0.256 0.000 0.662 340 A CB -1.406 17.725 19.000 0.218 0.000 0.812 340 A HN 0.604 nan 8.150 nan 0.000 0.450 341 T N -0.411 114.264 114.554 0.200 0.000 2.665 341 T HA -0.192 4.158 4.350 0.000 0.000 0.268 341 T C 1.762 176.597 174.700 0.225 0.000 1.035 341 T CA 1.583 63.769 62.100 0.144 0.000 1.151 341 T CB -0.732 68.209 68.868 0.122 0.000 0.862 341 T HN 0.168 nan 8.240 nan 0.000 0.438 342 V N 0.290 120.304 119.914 0.168 0.000 2.594 342 V HA -0.166 3.954 4.120 0.000 0.000 0.253 342 V C 1.956 177.998 176.094 -0.087 0.000 1.069 342 V CA 1.435 63.733 62.300 -0.003 0.000 1.082 342 V CB -0.689 31.046 31.823 -0.146 0.000 0.680 342 V HN 0.571 nan 8.190 nan 0.000 0.469 343 Y N -1.230 119.137 120.300 0.112 0.000 2.220 343 Y HA -0.101 4.450 4.550 0.000 0.000 0.291 343 Y C 2.121 178.047 175.900 0.042 0.000 1.129 343 Y CA 1.983 60.114 58.100 0.053 0.000 1.161 343 Y CB -0.611 37.849 38.460 0.000 0.000 0.997 343 Y HN 0.275 nan 8.280 nan 0.000 0.522 344 F N -0.909 119.085 119.950 0.074 0.000 2.202 344 F HA -0.228 4.299 4.527 0.000 0.000 0.301 344 F C 2.239 178.056 175.800 0.028 0.000 1.082 344 F CA 1.112 59.099 58.000 -0.022 0.000 1.313 344 F CB -1.000 37.898 39.000 -0.170 0.000 1.024 344 F HN -0.168 nan 8.300 nan 0.000 0.495 345 V N -0.350 119.700 119.914 0.226 0.000 2.323 345 V HA -0.326 3.794 4.120 0.000 0.000 0.244 345 V C 2.402 178.559 176.094 0.106 0.000 1.041 345 V CA 1.894 64.286 62.300 0.154 0.000 1.025 345 V CB -0.597 31.288 31.823 0.104 0.000 0.656 345 V HN 0.346 nan 8.190 nan 0.000 0.451 346 M N 0.140 119.773 119.600 0.054 0.000 2.080 346 M HA -0.242 4.238 4.480 0.000 0.000 0.260 346 M C 2.044 178.412 176.300 0.114 0.000 1.068 346 M CA 2.439 57.773 55.300 0.057 0.000 1.109 346 M CB -0.382 32.218 32.600 0.000 0.000 1.342 346 M HN 0.374 nan 8.290 nan 0.000 0.405 347 D N -0.017 120.433 120.400 0.083 0.000 2.116 347 D HA -0.239 4.401 4.640 0.000 0.000 0.193 347 D C 1.782 178.119 176.300 0.062 0.000 0.998 347 D CA 1.699 55.728 54.000 0.049 0.000 0.836 347 D CB -0.099 40.683 40.800 -0.030 0.000 0.951 347 D HN 0.385 nan 8.370 nan 0.000 0.449 348 E N -0.284 119.975 120.200 0.097 0.000 2.058 348 E HA -0.154 4.196 4.350 0.000 0.000 0.194 348 E C 2.048 178.681 176.600 0.055 0.000 0.997 348 E CA 0.843 57.299 56.400 0.093 0.000 0.801 348 E CB -0.642 29.151 29.700 0.155 0.000 0.746 348 E HN 0.328 nan 8.360 nan 0.000 0.450 349 L N 1.191 122.458 121.223 0.073 0.000 1.994 349 L HA -0.163 4.177 4.340 0.000 0.000 0.208 349 L C 2.287 179.174 176.870 0.029 0.000 1.071 349 L CA 2.602 57.474 54.840 0.054 0.000 0.745 349 L CB -0.853 41.249 42.059 0.071 0.000 0.892 349 L HN 0.186 nan 8.230 nan 0.000 0.431 350 R N -0.362 120.173 120.500 0.058 0.000 2.148 350 R HA -0.110 4.230 4.340 0.000 0.000 0.227 350 R C 2.047 178.326 176.300 -0.034 0.000 1.103 350 R CA 1.640 57.730 56.100 -0.018 0.000 0.983 350 R CB -0.827 29.438 30.300 -0.058 0.000 0.874 350 R HN 0.352 nan 8.270 nan 0.000 0.451 351 K N 0.414 120.810 120.400 -0.007 0.000 2.007 351 K HA 0.045 4.365 4.320 0.000 0.000 0.206 351 K C 2.322 178.918 176.600 -0.007 0.000 1.047 351 K CA 1.465 57.747 56.287 -0.008 0.000 0.937 351 K CB -0.087 32.416 32.500 0.007 0.000 0.718 351 K HN 0.120 nan 8.250 nan 0.000 0.438 352 R N 0.409 120.903 120.500 -0.010 0.000 2.091 352 R HA -0.102 4.238 4.340 0.000 0.000 0.238 352 R C 2.419 178.714 176.300 -0.009 0.000 1.136 352 R CA 1.703 57.794 56.100 -0.015 0.000 0.959 352 R CB -0.267 30.018 30.300 -0.024 0.000 0.856 352 R HN 0.093 nan 8.270 nan 0.000 0.437 353 S N 0.537 116.226 115.700 -0.018 0.000 2.387 353 S HA -0.234 4.236 4.470 0.000 0.000 0.230 353 S C 1.983 176.593 174.600 0.018 0.000 1.035 353 S CA 1.436 59.622 58.200 -0.023 0.000 1.014 353 S CB -0.237 62.922 63.200 -0.068 0.000 0.836 353 S HN 0.519 nan 8.310 nan 0.000 0.466 354 A N 1.079 123.914 122.820 0.024 0.000 1.840 354 A HA 0.000 4.320 4.320 0.000 0.000 0.214 354 A C 2.368 180.031 177.584 0.131 0.000 1.198 354 A CA 1.451 53.548 52.037 0.100 0.000 0.608 354 A CB -1.025 17.985 19.000 0.017 0.000 0.839 354 A HN 0.320 nan 8.150 nan 0.000 0.443 355 V N 0.467 120.412 119.914 0.052 0.000 2.332 355 V HA -0.267 3.853 4.120 0.000 0.000 0.248 355 V C 2.220 178.317 176.094 0.004 0.000 1.055 355 V CA 2.332 64.649 62.300 0.029 0.000 1.038 355 V CB -0.864 30.967 31.823 0.013 0.000 0.651 355 V HN 0.640 nan 8.190 nan 0.000 0.450 356 E N -0.524 119.674 120.200 -0.004 0.000 2.481 356 E HA 0.169 4.519 4.350 0.000 0.000 0.195 356 E C 1.589 178.152 176.600 -0.061 0.000 1.047 356 E CA 0.555 56.940 56.400 -0.025 0.000 0.867 356 E CB 0.145 29.835 29.700 -0.016 0.000 0.858 356 E HN 0.679 nan 8.360 nan 0.000 0.513 357 G N 1.851 110.596 108.800 -0.092 0.000 2.131 357 G HA2 -0.227 3.733 3.960 0.000 0.000 0.223 357 G HA3 -0.227 3.733 3.960 0.000 0.000 0.223 357 G C 0.199 174.994 174.900 -0.176 0.000 0.990 357 G CA -0.331 44.613 45.100 -0.259 0.000 0.671 357 G HN -0.022 nan 8.290 nan 0.000 0.521 358 R N 0.574 121.055 120.500 -0.032 0.000 2.801 358 R HA 0.424 4.764 4.340 0.000 0.000 0.273 358 R C 1.940 178.262 176.300 0.037 0.000 1.080 358 R CA 0.445 56.541 56.100 -0.008 0.000 1.197 358 R CB 0.281 30.570 30.300 -0.017 0.000 1.109 358 R HN 0.597 nan 8.270 nan 0.000 0.535 359 S N -1.599 114.097 115.700 -0.007 0.000 2.478 359 S HA -0.033 4.437 4.470 0.000 0.000 0.222 359 S C 0.999 175.551 174.600 -0.079 0.000 1.008 359 S CA 0.490 58.678 58.200 -0.021 0.000 0.928 359 S CB -0.047 63.135 63.200 -0.031 0.000 0.781 359 S HN 0.769 nan 8.310 nan 0.000 0.518 360 T N -1.135 113.365 114.554 -0.091 0.000 2.887 360 T HA 0.497 4.847 4.350 0.000 0.000 0.292 360 T C 0.717 175.308 174.700 -0.182 0.000 1.087 360 T CA -0.006 62.004 62.100 -0.150 0.000 1.009 360 T CB 1.298 70.084 68.868 -0.137 0.000 1.203 360 T HN 0.111 nan 8.240 nan 0.000 0.518 361 T N -2.077 112.321 114.554 -0.259 0.000 3.160 361 T HA 0.248 4.598 4.350 0.000 0.000 0.257 361 T C 1.263 175.782 174.700 -0.302 0.000 1.147 361 T CA 0.366 62.271 62.100 -0.325 0.000 1.064 361 T CB -0.514 67.996 68.868 -0.597 0.000 0.949 361 T HN 1.019 nan 8.240 nan 0.000 0.526 362 G N 0.992 109.538 108.800 -0.423 0.000 4.804 362 G HA2 0.423 4.383 3.960 0.000 0.000 0.310 362 G HA3 0.423 4.383 3.960 0.000 0.000 0.310 362 G C -0.214 174.410 174.900 -0.460 0.000 1.389 362 G CA -0.522 43.989 45.100 -0.982 0.000 1.106 362 G HN 0.319 nan 8.290 nan 0.000 0.595 363 D N -0.421 119.846 120.400 -0.221 0.000 2.811 363 D HA -0.156 4.484 4.640 0.000 0.000 0.231 363 D C 1.683 177.966 176.300 -0.029 0.000 1.157 363 D CA 2.215 56.169 54.000 -0.077 0.000 0.716 363 D CB -1.018 39.774 40.800 -0.013 0.000 1.077 363 D HN 1.236 nan 8.370 nan 0.000 0.428 364 G N -2.235 106.535 108.800 -0.050 0.000 2.213 364 G HA2 -0.268 3.692 3.960 0.000 0.000 0.236 364 G HA3 -0.268 3.692 3.960 0.000 0.000 0.236 364 G C 0.336 175.247 174.900 0.019 0.000 0.991 364 G CA 0.217 45.309 45.100 -0.013 0.000 0.629 364 G HN 0.536 nan 8.290 nan 0.000 0.517 365 L N 0.153 121.414 121.223 0.063 0.000 2.358 365 L HA 0.529 4.869 4.340 0.000 0.000 0.268 365 L C 1.705 178.657 176.870 0.136 0.000 1.032 365 L CA -0.965 53.965 54.840 0.151 0.000 0.805 365 L CB 1.051 43.288 42.059 0.297 0.000 1.253 365 L HN 0.014 nan 8.230 nan 0.000 0.452 366 Q N 0.583 120.419 119.800 0.060 0.000 2.008 366 Q HA -0.012 4.328 4.340 0.000 0.000 0.196 366 Q C -0.520 175.332 176.000 -0.246 0.000 0.973 366 Q CA 1.544 57.230 55.803 -0.195 0.000 0.826 366 Q CB 0.189 28.691 28.738 -0.393 0.000 0.894 366 Q HN 0.523 nan 8.270 nan 0.000 0.439 367 W N -0.655 120.696 121.300 0.084 0.000 2.509 367 W HA 0.584 5.244 4.660 0.000 0.000 0.351 367 W C 0.116 176.238 176.519 -0.662 0.000 1.107 367 W CA -0.582 56.679 57.345 -0.140 0.000 1.264 367 W CB 1.326 30.690 29.460 -0.160 0.000 1.312 367 W HN 0.061 nan 8.180 nan 0.000 0.608 368 G N -0.078 108.170 108.800 -0.919 0.000 2.698 368 G HA2 0.595 4.555 3.960 0.000 0.000 0.293 368 G HA3 0.595 4.555 3.960 0.000 0.000 0.293 368 G C -1.861 172.451 174.900 -0.979 0.000 1.437 368 G CA -0.976 42.992 45.100 -1.886 0.000 0.852 368 G HN 0.733 nan 8.290 nan 0.000 0.499 369 V N -0.837 118.507 119.914 -0.949 0.000 2.495 369 V HA 0.797 4.917 4.120 0.000 0.000 0.298 369 V C -0.207 175.639 176.094 -0.414 0.000 1.031 369 V CA -1.105 60.827 62.300 -0.613 0.000 0.871 369 V CB 1.393 32.813 31.823 -0.671 0.000 0.988 369 V HN 0.812 nan 8.190 nan 0.000 0.432 370 L N 5.243 126.305 121.223 -0.269 0.000 2.275 370 L HA 0.601 4.941 4.340 0.000 0.000 0.288 370 L C -1.160 175.624 176.870 -0.143 0.000 1.046 370 L CA -0.493 54.237 54.840 -0.183 0.000 0.805 370 L CB 1.153 43.089 42.059 -0.206 0.000 1.193 370 L HN 0.569 nan 8.230 nan 0.000 0.426 371 L N 5.173 126.332 121.223 -0.107 0.000 2.333 371 L HA 0.673 5.013 4.340 0.000 0.000 0.280 371 L C 0.266 176.918 176.870 -0.364 0.000 1.004 371 L CA -0.318 54.443 54.840 -0.132 0.000 0.820 371 L CB 1.253 43.337 42.059 0.042 0.000 1.247 371 L HN 0.673 nan 8.230 nan 0.000 0.416 372 G N 2.996 111.569 108.800 -0.378 0.000 2.452 372 G HA2 0.746 4.706 3.960 0.000 0.000 0.324 372 G HA3 0.746 4.706 3.960 0.000 0.000 0.324 372 G C -1.342 173.261 174.900 -0.495 0.000 1.214 372 G CA -0.286 44.494 45.100 -0.534 0.000 0.947 372 G HN 0.344 nan 8.290 nan 0.000 0.478 373 F N 0.058 120.018 119.950 0.016 0.000 2.599 373 F HA 0.925 5.452 4.527 0.001 0.000 0.311 373 F C 0.432 176.237 175.800 0.009 0.000 1.076 373 F CA -0.904 57.099 58.000 0.005 0.000 0.937 373 F CB 2.080 41.086 39.000 0.011 0.000 1.282 373 F HN 0.907 nan 8.300 nan 0.000 0.460 374 G N 0.003 108.914 108.800 0.185 0.000 2.427 374 G HA2 0.553 4.513 3.960 0.000 0.000 0.306 374 G HA3 0.553 4.513 3.960 0.000 0.000 0.306 374 G C -3.490 171.427 174.900 0.028 0.000 1.280 374 G CA -1.335 43.862 45.100 0.162 0.000 0.837 374 G HN 0.379 nan 8.290 nan 0.000 0.482 375 P HA 0.350 nan 4.420 nan 0.000 0.264 375 P C 0.827 178.116 177.300 -0.019 0.000 1.179 375 P CA 1.843 64.964 63.100 0.035 0.000 0.763 375 P CB 1.094 32.834 31.700 0.068 0.000 0.806 376 G N 1.560 110.373 108.800 0.021 0.000 3.154 376 G HA2 -0.120 3.840 3.960 0.000 0.000 0.114 376 G HA3 -0.120 3.840 3.960 0.000 0.000 0.114 376 G C -0.808 174.111 174.900 0.032 0.000 2.421 376 G CA -0.484 44.617 45.100 0.002 0.000 1.271 376 G HN 0.580 nan 8.290 nan 0.000 0.371 377 L N 3.139 124.375 121.223 0.021 0.000 2.410 377 L HA 0.680 5.020 4.340 0.000 0.000 0.273 377 L C 0.124 176.962 176.870 -0.055 0.000 1.152 377 L CA 0.212 55.049 54.840 -0.005 0.000 0.855 377 L CB 1.292 43.357 42.059 0.010 0.000 1.129 377 L HN 0.296 nan 8.230 nan 0.000 0.463 378 S N 5.955 121.570 115.700 -0.141 0.000 2.442 378 S HA 0.605 5.075 4.470 0.000 0.000 0.297 378 S C -0.478 174.049 174.600 -0.122 0.000 1.131 378 S CA -0.544 57.512 58.200 -0.240 0.000 1.092 378 S CB 0.987 63.795 63.200 -0.654 0.000 0.998 378 S HN 0.339 nan 8.310 nan 0.000 0.478 379 I N 3.370 123.915 120.570 -0.042 0.000 2.362 379 I HA 0.364 4.534 4.170 0.000 0.000 0.289 379 I C 0.113 176.236 176.117 0.010 0.000 0.994 379 I CA -0.622 60.703 61.300 0.042 0.000 1.158 379 I CB 1.282 39.321 38.000 0.064 0.000 1.315 379 I HN 0.520 nan 8.210 nan 0.000 0.451 380 E N 5.172 125.376 120.200 0.007 0.000 2.134 380 E HA 0.414 4.764 4.350 0.000 0.000 0.278 380 E C -0.631 175.947 176.600 -0.036 0.000 0.959 380 E CA -0.358 56.036 56.400 -0.009 0.000 0.783 380 E CB 1.952 31.653 29.700 0.001 0.000 1.095 380 E HN 0.414 nan 8.360 nan 0.000 0.399 381 T N 1.806 116.339 114.554 -0.034 0.000 2.809 381 T HA 0.365 4.715 4.350 0.000 0.000 0.296 381 T C -0.076 174.582 174.700 -0.070 0.000 1.015 381 T CA -0.546 61.522 62.100 -0.054 0.000 0.954 381 T CB 1.136 69.980 68.868 -0.041 0.000 0.950 381 T HN 0.062 nan 8.240 nan 0.000 0.450 382 V N 4.017 123.872 119.914 -0.098 0.000 2.417 382 V HA 0.408 4.528 4.120 0.000 0.000 0.291 382 V C 0.064 176.081 176.094 -0.127 0.000 1.024 382 V CA -0.836 61.406 62.300 -0.097 0.000 0.861 382 V CB 1.863 33.625 31.823 -0.102 0.000 0.985 382 V HN 0.724 nan 8.190 nan 0.000 0.436 383 V N 6.719 126.576 119.914 -0.096 0.000 2.432 383 V HA 0.433 4.553 4.120 0.000 0.000 0.275 383 V C -0.051 176.032 176.094 -0.018 0.000 1.043 383 V CA -0.335 61.908 62.300 -0.094 0.000 0.925 383 V CB 1.221 33.000 31.823 -0.073 0.000 0.985 383 V HN 0.600 nan 8.190 nan 0.000 0.466 384 L N 5.243 126.437 121.223 -0.048 0.000 2.329 384 L HA 0.639 4.979 4.340 0.000 0.000 0.279 384 L C 0.061 177.048 176.870 0.195 0.000 1.014 384 L CA -0.592 54.280 54.840 0.053 0.000 0.814 384 L CB 1.925 43.948 42.059 -0.061 0.000 1.257 384 L HN 0.561 nan 8.230 nan 0.000 0.424 385 R N 1.498 122.114 120.500 0.193 0.000 2.346 385 R HA 0.429 4.769 4.340 0.000 0.000 0.311 385 R C 0.061 176.444 176.300 0.139 0.000 0.983 385 R CA -0.306 55.767 56.100 -0.045 0.000 0.880 385 R CB 1.521 31.643 30.300 -0.297 0.000 1.100 385 R HN 0.836 nan 8.270 nan 0.000 0.453 386 S N 4.090 119.872 115.700 0.138 0.000 2.661 386 S HA 0.477 4.947 4.470 0.000 0.000 0.265 386 S C 0.053 174.601 174.600 -0.086 0.000 1.225 386 S CA -0.712 57.565 58.200 0.128 0.000 0.986 386 S CB 1.051 64.265 63.200 0.024 0.000 1.008 386 S HN 0.448 nan 8.310 nan 0.000 0.565 387 M N 0.828 120.318 119.600 -0.183 0.000 2.591 387 M HA 0.539 5.019 4.480 0.000 0.000 0.306 387 M C -2.904 173.263 176.300 -0.222 0.000 1.190 387 M CA -2.450 52.736 55.300 -0.190 0.000 0.889 387 M CB 1.119 33.602 32.600 -0.195 0.000 1.728 387 M HN 0.420 nan 8.290 nan 0.000 0.458 388 P HA 0.266 nan 4.420 nan 0.000 0.271 388 P C -0.836 176.206 177.300 -0.430 0.000 1.216 388 P CA -0.142 62.755 63.100 -0.337 0.000 0.776 388 P CB 0.397 31.849 31.700 -0.414 0.000 0.881 389 L N 4.317 125.308 121.223 -0.387 0.000 2.277 389 L HA 0.276 4.616 4.340 0.000 0.000 0.284 389 L C 0.386 177.020 176.870 -0.392 0.000 1.028 389 L CA -0.569 54.042 54.840 -0.383 0.000 0.835 389 L CB 0.232 42.151 42.059 -0.235 0.000 1.215 389 L HN 0.407 nan 8.230 nan 0.000 0.425 390 H N 2.659 121.614 119.070 -0.191 0.000 2.604 390 H HA 0.339 4.895 4.556 0.000 0.000 0.306 390 H C -0.567 174.641 175.328 -0.200 0.000 1.075 390 H CA -0.239 55.744 56.048 -0.109 0.000 1.357 390 H CB 0.944 30.659 29.762 -0.078 0.000 1.426 390 H HN 0.542 nan 8.280 nan 0.000 0.470 391 H N 0.000 119.113 119.070 0.071 0.000 2.539 391 H HA 0.000 4.556 4.556 0.000 0.000 0.296 391 H CA 0.000 56.063 56.048 0.026 0.000 1.023 391 H CB 0.000 29.763 29.762 0.002 0.000 1.292 391 H HN 0.000 nan 8.280 nan 0.000 0.496