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 3lyf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDNYQELAIQ FAAQAVDXNE IEQWVREFAY QGFDARRVIE LLKQYGGADW DATA SEQUENCE EKDAKKMIVL ALTRGNKPRR MMMKMSKEGK ATVEALINKY KLKEGNPSRD DATA SEQUENCE ELTLSRVAAA LAGRTCQALV VLSEWLPVTG TTMDGLSPAY PRHMMHPSFA DATA SEQUENCE GMVDPSLPGD YLRAILDAHS LYLLQFSRVI NPNLRGRTKE EVAATFTQPM DATA SEQUENCE NAAVNSNFIS HEKRREFLKA FGLVDSNGKP SAAVMAAAQA YKTAA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 D N 1.409 121.830 120.400 0.034 0.000 2.414 2 D HA 0.054 4.542 4.640 -0.253 0.000 0.242 2 D C 0.139 176.440 176.300 0.002 0.000 1.129 2 D CA 0.350 54.369 54.000 0.032 0.000 0.885 2 D CB 1.068 41.915 40.800 0.079 0.000 1.198 2 D HN 0.789 nan 8.370 nan 0.000 0.437 3 N N 2.871 121.535 118.700 -0.059 0.000 2.289 3 N HA -0.219 4.369 4.740 -0.253 0.000 0.184 3 N C 1.290 176.708 175.510 -0.153 0.000 1.016 3 N CA 0.868 53.839 53.050 -0.132 0.000 0.872 3 N CB -0.016 38.356 38.487 -0.192 0.000 0.973 3 N HN 0.486 nan 8.380 nan 0.000 0.433 4 Y N 1.348 121.595 120.300 -0.089 0.000 2.165 4 Y HA -0.202 4.215 4.550 -0.222 0.000 0.286 4 Y C 2.808 178.592 175.900 -0.194 0.000 1.155 4 Y CA 1.605 59.630 58.100 -0.125 0.000 1.164 4 Y CB -0.618 37.779 38.460 -0.105 0.000 0.978 4 Y HN 0.240 nan 8.280 nan 0.000 0.513 5 Q N 0.303 120.121 119.800 0.030 0.000 2.119 5 Q HA -0.175 4.013 4.340 -0.253 0.000 0.201 5 Q C 1.841 177.783 176.000 -0.096 0.000 0.972 5 Q CA 1.741 57.520 55.803 -0.040 0.000 0.847 5 Q CB -0.048 28.766 28.738 0.127 0.000 0.903 5 Q HN 0.532 nan 8.270 nan 0.000 0.433 6 E N 0.207 120.358 120.200 -0.082 0.000 2.077 6 E HA -0.186 4.012 4.350 -0.253 0.000 0.193 6 E C 2.051 178.514 176.600 -0.229 0.000 0.989 6 E CA 1.225 57.557 56.400 -0.113 0.000 0.800 6 E CB -0.114 29.523 29.700 -0.104 0.000 0.746 6 E HN 0.407 nan 8.360 nan 0.000 0.452 7 L N 0.643 121.699 121.223 -0.278 0.000 2.046 7 L HA -0.179 4.009 4.340 -0.253 0.000 0.208 7 L C 2.629 179.187 176.870 -0.521 0.000 1.077 7 L CA 0.978 55.542 54.840 -0.460 0.000 0.747 7 L CB -0.513 41.388 42.059 -0.265 0.000 0.896 7 L HN 0.155 nan 8.230 nan 0.000 0.432 8 A N 0.349 122.894 122.820 -0.459 0.000 1.902 8 A HA -0.188 3.980 4.320 -0.253 0.000 0.217 8 A C 2.204 179.466 177.584 -0.538 0.000 1.181 8 A CA 1.514 53.116 52.037 -0.726 0.000 0.623 8 A CB -0.648 17.301 19.000 -1.751 0.000 0.818 8 A HN 0.352 nan 8.150 nan 0.000 0.443 9 I N -0.670 119.713 120.570 -0.311 0.000 2.179 9 I HA -0.321 3.697 4.170 -0.253 0.000 0.242 9 I C 2.811 178.897 176.117 -0.051 0.000 1.088 9 I CA 1.875 63.191 61.300 0.026 0.000 1.357 9 I CB -0.362 37.686 38.000 0.081 0.000 1.051 9 I HN 0.525 nan 8.210 nan 0.000 0.409 10 Q N 0.587 120.241 119.800 -0.244 0.000 2.170 10 Q HA -0.201 3.987 4.340 -0.253 0.000 0.203 10 Q C 1.644 177.553 176.000 -0.152 0.000 0.976 10 Q CA 1.715 57.341 55.803 -0.296 0.000 0.858 10 Q CB 0.082 28.475 28.738 -0.575 0.000 0.907 10 Q HN 0.427 nan 8.270 nan 0.000 0.433 11 F N -0.059 119.873 119.950 -0.030 0.000 2.727 11 F HA 0.374 4.746 4.527 -0.258 0.000 0.302 11 F C 0.785 176.608 175.800 0.039 0.000 1.097 11 F CA -0.383 57.609 58.000 -0.013 0.000 1.330 11 F CB -0.452 38.520 39.000 -0.047 0.000 1.084 11 F HN -0.035 nan 8.300 nan 0.000 0.578 12 A N 0.879 123.837 122.820 0.230 0.000 2.445 12 A HA 0.572 4.740 4.320 -0.253 0.000 0.242 12 A C 0.643 178.345 177.584 0.197 0.000 1.075 12 A CA -0.028 52.172 52.037 0.270 0.000 0.777 12 A CB -0.100 19.111 19.000 0.352 0.000 1.013 12 A HN 0.256 nan 8.150 nan 0.000 0.493 13 A N 1.348 124.278 122.820 0.184 0.000 2.425 13 A HA 0.378 4.546 4.320 -0.253 0.000 0.249 13 A C 0.939 178.590 177.584 0.112 0.000 1.084 13 A CA -0.118 51.998 52.037 0.131 0.000 0.781 13 A CB 0.167 19.240 19.000 0.123 0.000 1.019 13 A HN 0.913 nan 8.150 nan 0.000 0.490 14 Q N 0.590 120.441 119.800 0.085 0.000 2.124 14 Q HA 0.132 4.320 4.340 -0.253 0.000 0.202 14 Q C 0.705 176.739 176.000 0.057 0.000 0.977 14 Q CA 2.030 57.873 55.803 0.066 0.000 0.850 14 Q CB -0.126 28.643 28.738 0.052 0.000 0.901 14 Q HN 0.950 nan 8.270 nan 0.000 0.429 15 A N -1.540 121.315 122.820 0.057 0.000 2.527 15 A HA 0.614 4.782 4.320 -0.253 0.000 0.293 15 A C -0.923 176.698 177.584 0.062 0.000 1.117 15 A CA -0.813 51.255 52.037 0.051 0.000 0.723 15 A CB 1.150 20.173 19.000 0.038 0.000 1.313 15 A HN -0.056 nan 8.150 nan 0.000 0.411 16 V N 1.624 121.573 119.914 0.059 0.000 2.999 16 V HA 0.069 4.037 4.120 -0.253 0.000 0.307 16 V C 0.773 176.905 176.094 0.064 0.000 1.084 16 V CA 0.251 62.593 62.300 0.070 0.000 1.155 16 V CB 0.589 32.448 31.823 0.060 0.000 0.975 16 V HN 0.982 nan 8.190 nan 0.000 0.490 20 E N 1.478 121.729 120.200 0.084 0.000 2.160 20 E HA -0.001 4.197 4.350 -0.253 0.000 0.195 20 E C 1.627 178.359 176.600 0.220 0.000 0.991 20 E CA 0.955 57.443 56.400 0.147 0.000 0.810 20 E CB -0.121 29.688 29.700 0.182 0.000 0.742 20 E HN 0.530 nan 8.360 nan 0.000 0.466 21 I N 0.439 121.114 120.570 0.176 0.000 2.315 21 I HA -0.325 3.693 4.170 -0.253 0.000 0.251 21 I C 1.499 177.717 176.117 0.168 0.000 1.125 21 I CA 1.699 63.117 61.300 0.197 0.000 1.392 21 I CB -0.035 38.022 38.000 0.095 0.000 1.065 21 I HN 0.217 nan 8.210 nan 0.000 0.424 22 E N -0.185 120.056 120.200 0.068 0.000 2.274 22 E HA -0.199 3.999 4.350 -0.253 0.000 0.194 22 E C 2.005 178.552 176.600 -0.089 0.000 0.996 22 E CA 0.387 56.789 56.400 0.003 0.000 0.840 22 E CB -0.020 29.674 29.700 -0.010 0.000 0.772 22 E HN 0.520 nan 8.360 nan 0.000 0.491 23 Q N -0.811 118.861 119.800 -0.214 0.000 2.234 23 Q HA -0.165 4.023 4.340 -0.253 0.000 0.206 23 Q C 1.039 176.638 176.000 -0.669 0.000 0.980 23 Q CA 1.319 56.782 55.803 -0.567 0.000 0.869 23 Q CB -0.016 28.162 28.738 -0.935 0.000 0.912 23 Q HN 0.528 nan 8.270 nan 0.000 0.436 24 W N -0.879 120.409 121.300 -0.019 0.000 2.865 24 W HA 0.204 4.715 4.660 -0.247 0.000 0.300 24 W C 0.662 177.137 176.519 -0.072 0.000 1.096 24 W CA -0.468 56.849 57.345 -0.046 0.000 1.524 24 W CB 0.270 29.671 29.460 -0.098 0.000 0.991 24 W HN -0.317 nan 8.180 nan 0.000 0.571 25 V N 2.353 122.343 119.914 0.126 0.000 3.139 25 V HA -0.025 3.943 4.120 -0.253 0.000 0.307 25 V C 1.341 177.473 176.094 0.063 0.000 1.095 25 V CA 0.377 62.726 62.300 0.082 0.000 1.160 25 V CB 0.638 32.498 31.823 0.060 0.000 1.003 25 V HN 0.342 nan 8.190 nan 0.000 0.489 26 R N 0.078 120.628 120.500 0.083 0.000 3.954 26 R HA -0.242 3.946 4.340 -0.253 0.000 0.422 26 R C 1.498 177.839 176.300 0.068 0.000 1.091 26 R CA 1.090 57.241 56.100 0.085 0.000 1.168 26 R CB -1.334 28.997 30.300 0.051 0.000 1.752 26 R HN 0.914 nan 8.270 nan 0.000 0.547 27 E N 0.501 120.721 120.200 0.034 0.000 2.058 27 E HA -0.128 4.070 4.350 -0.253 0.000 0.194 27 E C 0.977 177.468 176.600 -0.182 0.000 0.997 27 E CA 1.826 58.169 56.400 -0.095 0.000 0.801 27 E CB -0.137 29.453 29.700 -0.184 0.000 0.746 27 E HN 0.473 nan 8.360 nan 0.000 0.450 28 F N 0.345 120.400 119.950 0.176 0.000 2.773 28 F HA 0.376 4.746 4.527 -0.262 0.000 0.304 28 F C 0.681 176.578 175.800 0.161 0.000 1.129 28 F CA 0.100 58.208 58.000 0.180 0.000 1.378 28 F CB -0.297 38.823 39.000 0.200 0.000 1.095 28 F HN -0.039 nan 8.300 nan 0.000 0.565 29 A N 0.008 122.977 122.820 0.247 0.000 2.477 29 A HA 0.069 4.237 4.320 -0.253 0.000 0.246 29 A C -0.295 177.424 177.584 0.224 0.000 1.078 29 A CA -0.409 51.758 52.037 0.217 0.000 0.770 29 A CB -0.448 18.645 19.000 0.155 0.000 1.011 29 A HN 0.385 nan 8.150 nan 0.000 0.494 30 Y N 1.639 122.021 120.300 0.136 0.000 2.904 30 Y HA 0.156 4.555 4.550 -0.252 0.000 0.336 30 Y C 0.180 176.165 175.900 0.142 0.000 1.263 30 Y CA 1.107 59.288 58.100 0.135 0.000 1.547 30 Y CB 0.301 38.824 38.460 0.105 0.000 1.272 30 Y HN 0.681 nan 8.280 nan 0.000 0.596 31 Q N 4.639 124.075 119.800 -0.606 0.000 2.339 31 Q HA 0.426 4.614 4.340 -0.253 0.000 0.268 31 Q C -0.280 175.346 176.000 -0.623 0.000 1.027 31 Q CA -0.150 55.430 55.803 -0.371 0.000 0.759 31 Q CB 1.947 30.769 28.738 0.139 0.000 1.244 31 Q HN 0.902 nan 8.270 nan 0.000 0.464 32 G N 3.296 111.818 108.800 -0.463 0.000 3.058 32 G HA2 0.540 4.348 3.960 -0.253 0.000 0.316 32 G HA3 0.540 4.348 3.960 -0.253 0.000 0.316 32 G C -0.785 174.194 174.900 0.132 0.000 0.951 32 G CA -0.231 44.782 45.100 -0.145 0.000 1.535 32 G HN 0.535 nan 8.290 nan 0.000 0.500 33 F N -0.386 119.476 119.950 -0.147 0.000 2.641 33 F HA 0.584 4.956 4.527 -0.258 0.000 0.308 33 F C -1.304 174.425 175.800 -0.119 0.000 1.105 33 F CA -1.657 56.277 58.000 -0.110 0.000 0.964 33 F CB 1.747 40.678 39.000 -0.116 0.000 1.294 33 F HN 0.079 nan 8.300 nan 0.000 0.442 34 D N 2.013 122.308 120.400 -0.176 0.000 2.264 34 D HA 0.393 4.880 4.640 -0.253 0.000 0.250 34 D C 0.957 177.081 176.300 -0.294 0.000 1.113 34 D CA 0.340 54.156 54.000 -0.306 0.000 0.871 34 D CB 2.166 42.867 40.800 -0.165 0.000 1.167 34 D HN 0.820 nan 8.370 nan 0.000 0.447 35 A N 5.020 127.482 122.820 -0.597 0.000 1.978 35 A HA -0.196 3.972 4.320 -0.253 0.000 0.220 35 A C 2.034 179.244 177.584 -0.624 0.000 1.170 35 A CA 1.192 52.825 52.037 -0.673 0.000 0.636 35 A CB -0.156 17.946 19.000 -1.496 0.000 0.810 35 A HN 0.667 nan 8.150 nan 0.000 0.448 36 R N -1.301 118.885 120.500 -0.522 0.000 2.092 36 R HA -0.111 4.077 4.340 -0.253 0.000 0.231 36 R C 2.404 178.617 176.300 -0.146 0.000 1.119 36 R CA 1.451 57.418 56.100 -0.222 0.000 0.970 36 R CB -0.232 30.018 30.300 -0.083 0.000 0.864 36 R HN 0.408 nan 8.270 nan 0.000 0.440 37 R N 0.911 121.336 120.500 -0.126 0.000 2.075 37 R HA -0.061 4.127 4.340 -0.253 0.000 0.232 37 R C 1.984 178.235 176.300 -0.081 0.000 1.126 37 R CA 1.223 57.274 56.100 -0.082 0.000 0.963 37 R CB -0.732 29.544 30.300 -0.041 0.000 0.858 37 R HN 0.003 nan 8.270 nan 0.000 0.435 38 V N 0.838 120.724 119.914 -0.047 0.000 2.282 38 V HA -0.283 3.685 4.120 -0.253 0.000 0.249 38 V C 2.290 178.327 176.094 -0.095 0.000 1.057 38 V CA 2.196 64.474 62.300 -0.036 0.000 1.032 38 V CB -0.422 31.414 31.823 0.022 0.000 0.645 38 V HN 0.320 nan 8.190 nan 0.000 0.447 39 I N -0.550 119.943 120.570 -0.129 0.000 2.315 39 I HA -0.216 3.802 4.170 -0.253 0.000 0.248 39 I C 2.524 178.443 176.117 -0.330 0.000 1.117 39 I CA 1.449 62.618 61.300 -0.218 0.000 1.404 39 I CB -0.448 37.472 38.000 -0.133 0.000 1.071 39 I HN 0.391 nan 8.210 nan 0.000 0.419 40 E N 0.950 121.009 120.200 -0.235 0.000 2.058 40 E HA -0.230 3.968 4.350 -0.253 0.000 0.194 40 E C 2.324 178.747 176.600 -0.296 0.000 0.997 40 E CA 1.300 57.554 56.400 -0.244 0.000 0.801 40 E CB -0.137 29.461 29.700 -0.170 0.000 0.746 40 E HN 0.462 nan 8.360 nan 0.000 0.450 41 L N 0.533 121.593 121.223 -0.271 0.000 2.093 41 L HA -0.186 4.002 4.340 -0.253 0.000 0.208 41 L C 2.444 179.132 176.870 -0.304 0.000 1.085 41 L CA 0.684 55.287 54.840 -0.396 0.000 0.755 41 L CB -0.308 41.619 42.059 -0.220 0.000 0.904 41 L HN 0.166 nan 8.230 nan 0.000 0.435 42 L N -0.328 120.814 121.223 -0.135 0.000 2.046 42 L HA -0.243 3.945 4.340 -0.253 0.000 0.208 42 L C 2.644 179.488 176.870 -0.044 0.000 1.077 42 L CA 1.510 56.380 54.840 0.050 0.000 0.747 42 L CB -0.386 41.669 42.059 -0.006 0.000 0.896 42 L HN 0.206 nan 8.230 nan 0.000 0.432 43 K N -0.596 119.545 120.400 -0.432 0.000 2.057 43 K HA -0.222 3.946 4.320 -0.253 0.000 0.206 43 K C 2.132 178.616 176.600 -0.193 0.000 1.050 43 K CA 1.267 57.270 56.287 -0.474 0.000 0.935 43 K CB -0.130 31.992 32.500 -0.630 0.000 0.715 43 K HN 0.281 nan 8.250 nan 0.000 0.439 44 Q N -0.017 119.630 119.800 -0.255 0.000 2.061 44 Q HA -0.206 3.982 4.340 -0.253 0.000 0.204 44 Q C 1.595 177.536 176.000 -0.099 0.000 0.984 44 Q CA 1.695 57.361 55.803 -0.228 0.000 0.846 44 Q CB -0.005 28.494 28.738 -0.399 0.000 0.902 44 Q HN 0.323 nan 8.270 nan 0.000 0.421 45 Y N -1.068 119.222 120.300 -0.017 0.000 2.337 45 Y HA 0.150 4.547 4.550 -0.255 0.000 0.293 45 Y C 2.302 178.104 175.900 -0.162 0.000 1.123 45 Y CA 0.957 58.985 58.100 -0.121 0.000 1.201 45 Y CB -0.649 37.685 38.460 -0.211 0.000 1.011 45 Y HN 0.249 nan 8.280 nan 0.000 0.545 46 G N -1.050 107.878 108.800 0.214 0.000 2.603 46 G HA2 0.340 4.148 3.960 -0.253 0.000 0.214 46 G HA3 0.340 4.148 3.960 -0.253 0.000 0.214 46 G C 1.283 176.334 174.900 0.251 0.000 1.140 46 G CA 0.540 45.826 45.100 0.310 0.000 0.800 46 G HN 0.660 nan 8.290 nan 0.000 0.533 47 G N 0.253 109.170 108.800 0.194 0.000 2.566 47 G HA2 0.007 3.815 3.960 -0.253 0.000 0.280 47 G HA3 0.007 3.815 3.960 -0.253 0.000 0.280 47 G C 1.425 176.492 174.900 0.277 0.000 1.225 47 G CA 1.205 46.406 45.100 0.169 0.000 0.966 47 G HN 1.232 nan 8.290 nan 0.000 0.560 48 A N -1.161 121.778 122.820 0.198 0.000 2.121 48 A HA 0.193 4.361 4.320 -0.253 0.000 0.218 48 A C 1.708 179.384 177.584 0.155 0.000 1.154 48 A CA 2.280 54.431 52.037 0.190 0.000 0.679 48 A CB -0.181 18.884 19.000 0.108 0.000 0.795 48 A HN 0.555 nan 8.150 nan 0.000 0.458 49 D N -0.777 119.721 120.400 0.162 0.000 2.342 49 D HA -0.024 4.464 4.640 -0.253 0.000 0.221 49 D C 1.546 177.935 176.300 0.149 0.000 1.101 49 D CA -0.066 53.996 54.000 0.103 0.000 0.837 49 D CB -0.382 40.480 40.800 0.104 0.000 0.938 49 D HN 0.873 nan 8.370 nan 0.000 0.508 50 W N 1.641 123.014 121.300 0.122 0.000 2.338 50 W HA -0.141 4.366 4.660 -0.255 0.000 0.304 50 W C 1.062 177.628 176.519 0.079 0.000 1.212 50 W CA 0.662 58.100 57.345 0.154 0.000 1.264 50 W CB -0.714 28.834 29.460 0.147 0.000 1.142 50 W HN -0.022 nan 8.180 nan 0.000 0.512 51 E N 0.987 120.681 120.200 -0.843 0.000 2.106 51 E HA -0.167 4.031 4.350 -0.253 0.000 0.192 51 E C 2.230 178.622 176.600 -0.348 0.000 0.984 51 E CA 1.528 57.401 56.400 -0.878 0.000 0.806 51 E CB -0.191 28.931 29.700 -0.963 0.000 0.750 51 E HN 0.348 nan 8.360 nan 0.000 0.458 52 K N 0.779 121.048 120.400 -0.219 0.000 2.025 52 K HA -0.140 4.028 4.320 -0.253 0.000 0.207 52 K C 1.732 178.303 176.600 -0.049 0.000 1.049 52 K CA 1.332 57.549 56.287 -0.117 0.000 0.933 52 K CB -0.049 32.407 32.500 -0.073 0.000 0.714 52 K HN 0.046 nan 8.250 nan 0.000 0.438 53 D N 0.958 121.370 120.400 0.020 0.000 2.117 53 D HA -0.121 4.367 4.640 -0.253 0.000 0.197 53 D C 1.883 178.153 176.300 -0.050 0.000 0.987 53 D CA 1.263 55.294 54.000 0.051 0.000 0.829 53 D CB -0.255 40.673 40.800 0.213 0.000 0.961 53 D HN 0.192 nan 8.370 nan 0.000 0.460 54 A N 1.060 123.847 122.820 -0.055 0.000 1.908 54 A HA -0.252 3.916 4.320 -0.253 0.000 0.218 54 A C 2.075 179.645 177.584 -0.022 0.000 1.181 54 A CA 1.927 53.938 52.037 -0.043 0.000 0.627 54 A CB -0.565 18.461 19.000 0.043 0.000 0.818 54 A HN 0.189 nan 8.150 nan 0.000 0.445 55 K N -0.022 120.357 120.400 -0.034 0.000 2.044 55 K HA -0.227 3.941 4.320 -0.253 0.000 0.210 55 K C 2.026 178.663 176.600 0.061 0.000 1.049 55 K CA 1.966 58.254 56.287 0.001 0.000 0.927 55 K CB -0.194 32.227 32.500 -0.132 0.000 0.713 55 K HN 0.510 nan 8.250 nan 0.000 0.443 56 K N 0.034 120.470 120.400 0.059 0.000 2.026 56 K HA -0.123 4.045 4.320 -0.253 0.000 0.208 56 K C 2.223 178.856 176.600 0.054 0.000 1.048 56 K CA 1.904 58.295 56.287 0.174 0.000 0.929 56 K CB -0.144 32.493 32.500 0.228 0.000 0.713 56 K HN 0.230 nan 8.250 nan 0.000 0.439 57 M N 0.440 120.014 119.600 -0.043 0.000 2.229 57 M HA -0.132 4.196 4.480 -0.253 0.000 0.264 57 M C 2.171 178.430 176.300 -0.069 0.000 1.063 57 M CA 1.431 56.666 55.300 -0.108 0.000 1.114 57 M CB -0.388 32.120 32.600 -0.153 0.000 1.387 57 M HN 0.113 nan 8.290 nan 0.000 0.420 58 I N -0.490 120.071 120.570 -0.015 0.000 2.226 58 I HA -0.251 3.767 4.170 -0.253 0.000 0.245 58 I C 2.329 178.443 176.117 -0.004 0.000 1.100 58 I CA 1.036 62.328 61.300 -0.014 0.000 1.374 58 I CB -0.376 37.644 38.000 0.034 0.000 1.057 58 I HN 0.034 nan 8.210 nan 0.000 0.413 59 V N 0.981 120.939 119.914 0.073 0.000 2.343 59 V HA -0.273 3.695 4.120 -0.253 0.000 0.247 59 V C 2.361 178.480 176.094 0.041 0.000 1.051 59 V CA 1.748 64.101 62.300 0.089 0.000 1.036 59 V CB -0.503 31.447 31.823 0.212 0.000 0.654 59 V HN 0.360 nan 8.190 nan 0.000 0.451 60 L N 0.097 121.285 121.223 -0.057 0.000 2.017 60 L HA -0.150 4.038 4.340 -0.253 0.000 0.208 60 L C 2.752 179.579 176.870 -0.072 0.000 1.073 60 L CA 1.649 56.395 54.840 -0.155 0.000 0.745 60 L CB -0.905 40.946 42.059 -0.345 0.000 0.894 60 L HN 0.342 nan 8.230 nan 0.000 0.432 61 A N 0.146 122.931 122.820 -0.059 0.000 1.902 61 A HA -0.153 4.015 4.320 -0.253 0.000 0.217 61 A C 2.263 179.937 177.584 0.149 0.000 1.181 61 A CA 1.539 53.571 52.037 -0.009 0.000 0.623 61 A CB -0.676 18.311 19.000 -0.023 0.000 0.818 61 A HN 0.373 nan 8.150 nan 0.000 0.443 62 L N -0.701 120.592 121.223 0.117 0.000 2.131 62 L HA -0.083 4.105 4.340 -0.253 0.000 0.206 62 L C 2.796 179.910 176.870 0.406 0.000 1.087 62 L CA 1.750 56.714 54.840 0.206 0.000 0.767 62 L CB -0.463 41.596 42.059 -0.000 0.000 0.917 62 L HN 0.666 nan 8.230 nan 0.000 0.441 63 T N -4.744 110.010 114.554 0.333 0.000 2.990 63 T HA 0.116 4.314 4.350 -0.253 0.000 0.249 63 T C 1.906 176.918 174.700 0.520 0.000 1.039 63 T CA -0.188 62.154 62.100 0.403 0.000 1.036 63 T CB 0.350 69.341 68.868 0.205 0.000 0.994 63 T HN 0.029 nan 8.240 nan 0.000 0.489 64 R N 0.665 121.346 120.500 0.301 0.000 2.383 64 R HA 0.578 4.766 4.340 -0.253 0.000 0.205 64 R C 1.401 177.458 176.300 -0.406 0.000 0.875 64 R CA 0.904 57.056 56.100 0.087 0.000 1.039 64 R CB 0.605 30.906 30.300 0.000 0.000 1.267 64 R HN 0.583 nan 8.270 nan 0.000 0.635 65 G N 0.836 109.254 108.800 -0.636 0.000 2.255 65 G HA2 -0.220 3.588 3.960 -0.253 0.000 0.216 65 G HA3 -0.220 3.588 3.960 -0.253 0.000 0.216 65 G C -0.665 173.939 174.900 -0.494 0.000 1.307 65 G CA -0.092 44.349 45.100 -1.098 0.000 1.162 65 G HN 0.168 nan 8.290 nan 0.000 0.494 66 N N 0.322 118.768 118.700 -0.423 0.000 2.238 66 N HA 0.261 4.849 4.740 -0.253 0.000 0.235 66 N C -0.415 174.977 175.510 -0.196 0.000 1.209 66 N CA 0.126 53.032 53.050 -0.240 0.000 0.879 66 N CB 0.251 38.635 38.487 -0.172 0.000 1.136 66 N HN 0.431 nan 8.380 nan 0.000 0.517 67 K N 0.664 120.935 120.400 -0.215 0.000 2.540 67 K HA 0.300 4.468 4.320 -0.253 0.000 0.218 67 K C -2.154 174.360 176.600 -0.142 0.000 1.017 67 K CA -1.680 54.514 56.287 -0.156 0.000 1.029 67 K CB 2.028 34.441 32.500 -0.145 0.000 1.348 67 K HN -0.028 nan 8.250 nan 0.000 0.508 68 P HA -0.182 nan 4.420 nan 0.000 0.216 68 P C 1.099 178.342 177.300 -0.095 0.000 1.153 68 P CA 1.100 64.127 63.100 -0.123 0.000 0.858 68 P CB 0.305 31.942 31.700 -0.106 0.000 0.789 69 R N -0.623 119.832 120.500 -0.075 0.000 2.081 69 R HA -0.095 4.093 4.340 -0.253 0.000 0.235 69 R C 2.364 178.633 176.300 -0.051 0.000 1.131 69 R CA 1.293 57.360 56.100 -0.055 0.000 0.960 69 R CB -1.046 29.227 30.300 -0.045 0.000 0.856 69 R HN 0.123 nan 8.270 nan 0.000 0.436 70 R N 1.707 122.170 120.500 -0.062 0.000 2.066 70 R HA -0.068 4.120 4.340 -0.253 0.000 0.232 70 R C 2.459 178.729 176.300 -0.050 0.000 1.131 70 R CA 1.832 57.900 56.100 -0.054 0.000 0.955 70 R CB -0.502 29.759 30.300 -0.065 0.000 0.851 70 R HN 0.320 nan 8.270 nan 0.000 0.432 71 M N -1.353 118.202 119.600 -0.074 0.000 2.279 71 M HA -0.075 4.253 4.480 -0.253 0.000 0.264 71 M C 1.891 178.173 176.300 -0.029 0.000 1.062 71 M CA 1.720 56.984 55.300 -0.060 0.000 1.099 71 M CB -0.416 32.123 32.600 -0.102 0.000 1.394 71 M HN 0.079 nan 8.290 nan 0.000 0.426 72 M N 0.814 120.393 119.600 -0.036 0.000 2.117 72 M HA -0.122 4.206 4.480 -0.253 0.000 0.262 72 M C 2.349 178.654 176.300 0.009 0.000 1.065 72 M CA 1.898 57.192 55.300 -0.010 0.000 1.114 72 M CB -0.524 32.066 32.600 -0.017 0.000 1.361 72 M HN 0.357 nan 8.290 nan 0.000 0.408 73 M N -0.135 119.466 119.600 0.001 0.000 2.146 73 M HA -0.286 4.042 4.480 -0.253 0.000 0.251 73 M C 1.186 177.499 176.300 0.021 0.000 1.083 73 M CA 1.659 56.965 55.300 0.008 0.000 1.076 73 M CB -0.477 32.126 32.600 0.004 0.000 1.332 73 M HN 0.067 nan 8.290 nan 0.000 0.400 74 K N -0.504 119.914 120.400 0.030 0.000 2.440 74 K HA 0.369 4.537 4.320 -0.253 0.000 0.206 74 K C 0.038 176.673 176.600 0.059 0.000 1.025 74 K CA 0.085 56.398 56.287 0.043 0.000 1.135 74 K CB 0.258 32.785 32.500 0.046 0.000 0.856 74 K HN 0.395 nan 8.250 nan 0.000 0.502 75 M N 0.882 120.519 119.600 0.062 0.000 2.267 75 M HA 0.086 4.414 4.480 -0.253 0.000 0.303 75 M C 0.975 177.316 176.300 0.070 0.000 1.164 75 M CA -0.206 55.144 55.300 0.084 0.000 1.060 75 M CB 0.964 33.625 32.600 0.101 0.000 1.455 75 M HN -0.014 nan 8.290 nan 0.000 0.483 76 S N 0.732 116.477 115.700 0.075 0.000 2.580 76 S HA 0.045 4.363 4.470 -0.253 0.000 0.266 76 S C 0.898 175.530 174.600 0.053 0.000 1.354 76 S CA -0.304 57.929 58.200 0.056 0.000 1.008 76 S CB 0.465 63.694 63.200 0.049 0.000 0.898 76 S HN 0.835 nan 8.310 nan 0.000 0.555 77 K N 0.355 120.778 120.400 0.039 0.000 2.147 77 K HA -0.171 3.997 4.320 -0.253 0.000 0.205 77 K C 1.878 178.502 176.600 0.040 0.000 1.049 77 K CA 1.520 57.828 56.287 0.035 0.000 0.936 77 K CB -0.332 32.183 32.500 0.025 0.000 0.722 77 K HN 0.771 nan 8.250 nan 0.000 0.446 78 E N 1.004 121.227 120.200 0.038 0.000 2.047 78 E HA -0.131 4.067 4.350 -0.253 0.000 0.191 78 E C 2.191 178.834 176.600 0.071 0.000 0.987 78 E CA 1.346 57.768 56.400 0.036 0.000 0.799 78 E CB -0.285 29.422 29.700 0.011 0.000 0.752 78 E HN 0.520 nan 8.360 nan 0.000 0.449 79 G N 1.442 110.300 108.800 0.097 0.000 2.459 79 G HA2 -0.294 3.514 3.960 -0.253 0.000 0.217 79 G HA3 -0.294 3.514 3.960 -0.253 0.000 0.217 79 G C 1.584 176.600 174.900 0.193 0.000 1.183 79 G CA 1.080 46.311 45.100 0.219 0.000 0.776 79 G HN 0.212 nan 8.290 nan 0.000 0.552 80 K N 0.640 121.106 120.400 0.110 0.000 2.032 80 K HA -0.036 4.132 4.320 -0.253 0.000 0.209 80 K C 2.970 179.604 176.600 0.057 0.000 1.048 80 K CA 1.165 57.491 56.287 0.065 0.000 0.927 80 K CB -0.322 32.204 32.500 0.043 0.000 0.712 80 K HN 0.269 nan 8.250 nan 0.000 0.441 81 A N 1.029 123.885 122.820 0.059 0.000 1.908 81 A HA -0.192 3.976 4.320 -0.253 0.000 0.218 81 A C 2.270 179.893 177.584 0.066 0.000 1.181 81 A CA 2.217 54.284 52.037 0.049 0.000 0.627 81 A CB -1.059 17.965 19.000 0.042 0.000 0.818 81 A HN 0.297 nan 8.150 nan 0.000 0.445 82 T N -0.360 114.260 114.554 0.110 0.000 2.674 82 T HA -0.126 4.072 4.350 -0.253 0.000 0.265 82 T C 1.894 176.656 174.700 0.103 0.000 1.039 82 T CA 1.695 63.885 62.100 0.150 0.000 1.150 82 T CB -0.493 68.545 68.868 0.283 0.000 0.864 82 T HN 0.163 nan 8.240 nan 0.000 0.427 83 V N 1.339 121.288 119.914 0.058 0.000 2.343 83 V HA -0.174 3.794 4.120 -0.253 0.000 0.247 83 V C 2.504 178.588 176.094 -0.017 0.000 1.051 83 V CA 1.988 64.259 62.300 -0.049 0.000 1.036 83 V CB -0.650 31.102 31.823 -0.118 0.000 0.654 83 V HN 0.531 nan 8.190 nan 0.000 0.451 84 E N 0.657 120.859 120.200 0.003 0.000 2.070 84 E HA -0.256 3.942 4.350 -0.253 0.000 0.197 84 E C 2.148 178.752 176.600 0.006 0.000 1.004 84 E CA 1.734 58.134 56.400 -0.000 0.000 0.805 84 E CB -0.347 29.355 29.700 0.004 0.000 0.744 84 E HN 0.563 nan 8.360 nan 0.000 0.451 85 A N 0.272 123.106 122.820 0.024 0.000 2.015 85 A HA -0.079 4.089 4.320 -0.253 0.000 0.219 85 A C 2.137 179.749 177.584 0.047 0.000 1.163 85 A CA 0.947 53.000 52.037 0.026 0.000 0.646 85 A CB -0.448 18.575 19.000 0.039 0.000 0.806 85 A HN 0.320 nan 8.150 nan 0.000 0.448 86 L N -0.657 120.616 121.223 0.082 0.000 2.072 86 L HA -0.108 4.080 4.340 -0.253 0.000 0.205 86 L C 2.403 179.358 176.870 0.141 0.000 1.079 86 L CA 1.008 55.955 54.840 0.178 0.000 0.752 86 L CB -0.472 41.655 42.059 0.114 0.000 0.906 86 L HN 0.347 nan 8.230 nan 0.000 0.436 87 I N 0.186 120.779 120.570 0.039 0.000 2.163 87 I HA -0.314 3.704 4.170 -0.253 0.000 0.243 87 I C 2.161 178.260 176.117 -0.031 0.000 1.085 87 I CA 1.338 62.639 61.300 0.002 0.000 1.347 87 I CB -0.455 37.529 38.000 -0.026 0.000 1.044 87 I HN 0.394 nan 8.210 nan 0.000 0.408 88 N N 0.810 119.481 118.700 -0.048 0.000 2.216 88 N HA -0.175 4.413 4.740 -0.253 0.000 0.183 88 N C 1.810 177.218 175.510 -0.170 0.000 1.017 88 N CA 1.036 54.030 53.050 -0.093 0.000 0.861 88 N CB -0.155 38.289 38.487 -0.071 0.000 0.986 88 N HN 0.428 nan 8.380 nan 0.000 0.428 89 K N 0.334 120.622 120.400 -0.187 0.000 2.044 89 K HA -0.055 4.113 4.320 -0.253 0.000 0.204 89 K C 1.021 177.241 176.600 -0.633 0.000 1.049 89 K CA 0.975 57.030 56.287 -0.387 0.000 0.945 89 K CB -0.009 32.236 32.500 -0.424 0.000 0.724 89 K HN 0.076 nan 8.250 nan 0.000 0.440 90 Y N 0.724 120.939 120.300 -0.142 0.000 2.466 90 Y HA 0.226 4.626 4.550 -0.249 0.000 0.272 90 Y C -0.210 175.538 175.900 -0.253 0.000 1.169 90 Y CA 0.038 58.058 58.100 -0.133 0.000 1.285 90 Y CB 0.368 38.856 38.460 0.047 0.000 1.078 90 Y HN -0.035 nan 8.280 nan 0.000 0.523 91 K N 0.593 120.883 120.400 -0.184 0.000 3.148 91 K HA -0.209 3.959 4.320 -0.253 0.000 0.267 91 K C -0.699 175.878 176.600 -0.039 0.000 0.996 91 K CA 0.163 56.361 56.287 -0.149 0.000 0.737 91 K CB -1.925 30.418 32.500 -0.263 0.000 1.308 91 K HN 0.330 nan 8.250 nan 0.000 0.470 92 L N 1.013 122.235 121.223 -0.002 0.000 2.490 92 L HA 0.060 4.248 4.340 -0.253 0.000 0.274 92 L C 0.993 177.845 176.870 -0.030 0.000 1.201 92 L CA 0.416 55.254 54.840 -0.003 0.000 0.869 92 L CB 0.324 42.375 42.059 -0.013 0.000 1.123 92 L HN 0.101 nan 8.230 nan 0.000 0.484 93 K N 2.932 123.310 120.400 -0.036 0.000 2.313 93 K HA 0.559 4.727 4.320 -0.253 0.000 0.235 93 K C -0.597 175.968 176.600 -0.059 0.000 1.035 93 K CA -0.803 55.459 56.287 -0.042 0.000 0.868 93 K CB 1.791 34.272 32.500 -0.031 0.000 1.232 93 K HN 0.484 nan 8.250 nan 0.000 0.459 94 E N -0.456 119.711 120.200 -0.055 0.000 2.285 94 E HA 0.538 4.736 4.350 -0.253 0.000 0.254 94 E C 0.413 176.982 176.600 -0.052 0.000 1.011 94 E CA -0.912 55.450 56.400 -0.064 0.000 0.873 94 E CB 0.777 30.441 29.700 -0.060 0.000 1.229 94 E HN 0.692 nan 8.360 nan 0.000 0.422 95 G N 1.597 110.367 108.800 -0.051 0.000 2.547 95 G HA2 -0.332 3.476 3.960 -0.253 0.000 0.271 95 G HA3 -0.332 3.476 3.960 -0.253 0.000 0.271 95 G C -0.130 174.752 174.900 -0.029 0.000 1.209 95 G CA 0.440 45.524 45.100 -0.027 0.000 0.959 95 G HN 0.586 nan 8.290 nan 0.000 0.563 96 N N 2.259 120.959 118.700 -0.000 0.000 2.976 96 N HA 0.531 5.119 4.740 -0.253 0.000 0.255 96 N C -1.346 174.176 175.510 0.020 0.000 1.312 96 N CA -0.855 52.199 53.050 0.006 0.000 0.897 96 N CB 0.948 39.472 38.487 0.061 0.000 1.184 96 N HN 0.605 nan 8.380 nan 0.000 0.497 97 P HA 0.280 nan 4.420 nan 0.000 0.289 97 P C -0.221 177.096 177.300 0.028 0.000 1.299 97 P CA -0.396 62.710 63.100 0.010 0.000 0.766 97 P CB 0.362 32.057 31.700 -0.007 0.000 1.226 98 S N -0.632 115.088 115.700 0.034 0.000 2.596 98 S HA 0.061 4.379 4.470 -0.253 0.000 0.260 98 S C 1.412 176.042 174.600 0.050 0.000 1.336 98 S CA -0.295 57.934 58.200 0.048 0.000 0.993 98 S CB 0.239 63.464 63.200 0.042 0.000 0.923 98 S HN 0.599 nan 8.310 nan 0.000 0.567 99 R N 0.194 120.730 120.500 0.060 0.000 2.159 99 R HA -0.076 4.112 4.340 -0.253 0.000 0.237 99 R C -0.158 176.175 176.300 0.054 0.000 1.131 99 R CA 1.687 57.828 56.100 0.068 0.000 0.982 99 R CB -0.625 29.711 30.300 0.060 0.000 0.868 99 R HN 0.593 nan 8.270 nan 0.000 0.453 100 D N 0.885 121.311 120.400 0.044 0.000 2.491 100 D HA 0.134 4.621 4.640 -0.253 0.000 0.228 100 D C -0.468 175.870 176.300 0.064 0.000 1.183 100 D CA 0.188 54.213 54.000 0.042 0.000 0.827 100 D CB 0.420 41.243 40.800 0.038 0.000 0.989 100 D HN 0.265 nan 8.370 nan 0.000 0.494 101 E N 0.643 120.874 120.200 0.051 0.000 2.256 101 E HA 0.418 4.616 4.350 -0.253 0.000 0.267 101 E C -0.040 176.574 176.600 0.023 0.000 0.892 101 E CA -0.716 55.717 56.400 0.055 0.000 0.775 101 E CB 2.807 32.523 29.700 0.027 0.000 1.207 101 E HN 0.063 nan 8.360 nan 0.000 0.420 102 L N 1.476 122.730 121.223 0.052 0.000 2.334 102 L HA 0.451 4.638 4.340 -0.253 0.000 0.277 102 L C 0.719 177.560 176.870 -0.048 0.000 1.075 102 L CA -0.355 54.490 54.840 0.008 0.000 0.804 102 L CB 1.328 43.447 42.059 0.099 0.000 1.174 102 L HN 0.609 nan 8.230 nan 0.000 0.438 103 T N -1.217 113.267 114.554 -0.117 0.000 2.887 103 T HA 0.461 4.659 4.350 -0.253 0.000 0.292 103 T C 0.986 175.604 174.700 -0.136 0.000 1.087 103 T CA -0.903 61.121 62.100 -0.126 0.000 1.009 103 T CB 1.214 69.989 68.868 -0.154 0.000 1.203 103 T HN 0.406 nan 8.240 nan 0.000 0.518 104 L N 1.234 122.382 121.223 -0.126 0.000 2.046 104 L HA -0.079 4.109 4.340 -0.253 0.000 0.208 104 L C 3.202 180.009 176.870 -0.105 0.000 1.077 104 L CA 1.835 56.602 54.840 -0.121 0.000 0.747 104 L CB -0.786 41.194 42.059 -0.131 0.000 0.896 104 L HN 0.956 nan 8.230 nan 0.000 0.432 105 S N 0.138 115.773 115.700 -0.108 0.000 2.370 105 S HA -0.234 4.084 4.470 -0.253 0.000 0.226 105 S C 2.081 176.587 174.600 -0.157 0.000 1.033 105 S CA 1.045 59.197 58.200 -0.080 0.000 1.011 105 S CB -0.448 62.708 63.200 -0.073 0.000 0.852 105 S HN 0.367 nan 8.310 nan 0.000 0.457 106 R N 0.604 120.909 120.500 -0.325 0.000 2.096 106 R HA 0.028 4.216 4.340 -0.253 0.000 0.235 106 R C 2.369 178.552 176.300 -0.195 0.000 1.127 106 R CA 1.325 57.103 56.100 -0.537 0.000 0.968 106 R CB -0.812 29.017 30.300 -0.785 0.000 0.861 106 R HN 0.365 nan 8.270 nan 0.000 0.440 107 V N 1.152 120.993 119.914 -0.123 0.000 2.255 107 V HA -0.284 3.684 4.120 -0.253 0.000 0.247 107 V C 2.493 178.594 176.094 0.011 0.000 1.051 107 V CA 2.063 64.340 62.300 -0.038 0.000 1.018 107 V CB -0.828 30.956 31.823 -0.066 0.000 0.641 107 V HN 0.420 nan 8.190 nan 0.000 0.445 108 A N -0.032 122.781 122.820 -0.013 0.000 1.883 108 A HA -0.180 3.988 4.320 -0.253 0.000 0.217 108 A C 2.401 180.024 177.584 0.065 0.000 1.186 108 A CA 2.455 54.487 52.037 -0.010 0.000 0.624 108 A CB -0.837 18.133 19.000 -0.051 0.000 0.822 108 A HN 0.604 nan 8.150 nan 0.000 0.444 109 A N -0.499 122.393 122.820 0.121 0.000 1.897 109 A HA 0.268 4.436 4.320 -0.253 0.000 0.215 109 A C 2.463 180.194 177.584 0.245 0.000 1.181 109 A CA 1.808 53.975 52.037 0.218 0.000 0.620 109 A CB -0.907 18.284 19.000 0.318 0.000 0.821 109 A HN 1.069 nan 8.150 nan 0.000 0.443 110 A N -0.657 122.297 122.820 0.223 0.000 2.015 110 A HA 0.180 4.348 4.320 -0.253 0.000 0.219 110 A C 1.410 179.180 177.584 0.310 0.000 1.163 110 A CA 0.923 53.082 52.037 0.203 0.000 0.646 110 A CB -0.359 18.698 19.000 0.095 0.000 0.806 110 A HN 0.425 nan 8.150 nan 0.000 0.448 111 L N -0.472 120.879 121.223 0.214 0.000 3.073 111 L HA 0.289 4.477 4.340 -0.253 0.000 0.242 111 L C 1.875 178.800 176.870 0.092 0.000 1.317 111 L CA 0.021 54.973 54.840 0.188 0.000 1.081 111 L CB 0.169 42.332 42.059 0.173 0.000 1.456 111 L HN 0.328 nan 8.230 nan 0.000 0.525 112 A N 0.701 123.575 122.820 0.090 0.000 1.958 112 A HA -0.194 3.974 4.320 -0.253 0.000 0.221 112 A C 2.313 179.841 177.584 -0.092 0.000 1.178 112 A CA 2.156 54.200 52.037 0.011 0.000 0.642 112 A CB -0.705 18.302 19.000 0.012 0.000 0.816 112 A HN 0.560 nan 8.150 nan 0.000 0.453 113 G N -0.842 107.799 108.800 -0.265 0.000 2.422 113 G HA2 -0.211 3.597 3.960 -0.253 0.000 0.218 113 G HA3 -0.211 3.597 3.960 -0.253 0.000 0.218 113 G C 1.778 176.664 174.900 -0.022 0.000 1.146 113 G CA 0.934 45.735 45.100 -0.498 0.000 0.769 113 G HN 0.613 nan 8.290 nan 0.000 0.547 114 R N -0.384 120.135 120.500 0.032 0.000 2.075 114 R HA 0.036 4.224 4.340 -0.253 0.000 0.226 114 R C 2.842 179.139 176.300 -0.006 0.000 1.114 114 R CA 1.431 57.585 56.100 0.090 0.000 0.972 114 R CB -0.669 29.700 30.300 0.116 0.000 0.869 114 R HN 0.221 nan 8.270 nan 0.000 0.437 115 T N 0.500 115.021 114.554 -0.054 0.000 2.684 115 T HA -0.194 4.004 4.350 -0.253 0.000 0.267 115 T C 2.012 176.581 174.700 -0.219 0.000 1.036 115 T CA 1.391 63.395 62.100 -0.161 0.000 1.148 115 T CB -0.315 68.449 68.868 -0.174 0.000 0.863 115 T HN 0.355 nan 8.240 nan 0.000 0.436 116 C N 0.957 120.171 119.300 -0.143 0.000 2.450 116 C HA 0.016 4.324 4.460 -0.253 0.000 0.279 116 C C 2.873 177.636 174.990 -0.378 0.000 1.335 116 C CA 0.385 59.276 59.018 -0.211 0.000 1.749 116 C CB -0.932 26.765 27.740 -0.070 0.000 1.963 116 C HN 0.522 nan 8.230 nan 0.000 0.501 117 Q N 1.703 121.344 119.800 -0.266 0.000 2.119 117 Q HA 0.000 4.188 4.340 -0.253 0.000 0.201 117 Q C 2.161 177.957 176.000 -0.340 0.000 0.972 117 Q CA 2.029 57.702 55.803 -0.218 0.000 0.847 117 Q CB -0.464 28.335 28.738 0.102 0.000 0.903 117 Q HN 0.579 nan 8.270 nan 0.000 0.433 118 A N 0.216 122.763 122.820 -0.455 0.000 2.019 118 A HA -0.124 4.044 4.320 -0.253 0.000 0.219 118 A C 2.003 179.258 177.584 -0.548 0.000 1.164 118 A CA 1.272 52.815 52.037 -0.824 0.000 0.644 118 A CB -0.763 17.509 19.000 -1.212 0.000 0.805 118 A HN 0.472 nan 8.150 nan 0.000 0.449 119 L N -0.540 120.421 121.223 -0.437 0.000 2.187 119 L HA -0.181 4.007 4.340 -0.253 0.000 0.213 119 L C 2.394 179.072 176.870 -0.320 0.000 1.100 119 L CA 0.836 55.472 54.840 -0.340 0.000 0.765 119 L CB -0.722 41.131 42.059 -0.343 0.000 0.904 119 L HN 0.241 nan 8.230 nan 0.000 0.437 120 V N -0.637 119.030 119.914 -0.412 0.000 2.332 120 V HA -0.249 3.719 4.120 -0.253 0.000 0.248 120 V C 2.304 178.301 176.094 -0.161 0.000 1.055 120 V CA 1.691 63.797 62.300 -0.323 0.000 1.038 120 V CB -0.212 31.402 31.823 -0.348 0.000 0.651 120 V HN 0.239 nan 8.190 nan 0.000 0.450 121 V N -0.892 118.936 119.914 -0.143 0.000 2.599 121 V HA 0.022 3.990 4.120 -0.253 0.000 0.245 121 V C 1.788 177.902 176.094 0.033 0.000 1.046 121 V CA 1.092 63.372 62.300 -0.033 0.000 1.065 121 V CB -0.173 31.655 31.823 0.008 0.000 0.703 121 V HN 0.426 nan 8.190 nan 0.000 0.464 122 L N 0.014 121.217 121.223 -0.033 0.000 2.611 122 L HA 0.107 4.295 4.340 -0.253 0.000 0.229 122 L C 2.369 179.348 176.870 0.181 0.000 1.137 122 L CA 0.395 55.297 54.840 0.104 0.000 0.901 122 L CB -0.263 41.748 42.059 -0.080 0.000 1.098 122 L HN 0.337 nan 8.230 nan 0.000 0.456 123 S N 0.854 116.594 115.700 0.067 0.000 2.389 123 S HA -0.235 4.083 4.470 -0.253 0.000 0.231 123 S C 1.743 176.384 174.600 0.068 0.000 1.052 123 S CA 1.719 59.941 58.200 0.036 0.000 1.053 123 S CB 0.013 63.209 63.200 -0.006 0.000 0.886 123 S HN 0.451 nan 8.310 nan 0.000 0.456 124 E N -1.013 119.229 120.200 0.070 0.000 2.489 124 E HA 0.048 4.246 4.350 -0.253 0.000 0.193 124 E C 0.792 177.320 176.600 -0.119 0.000 1.057 124 E CA 0.124 56.489 56.400 -0.059 0.000 0.866 124 E CB -0.119 29.492 29.700 -0.149 0.000 0.916 124 E HN 0.786 nan 8.360 nan 0.000 0.500 125 W N 0.565 121.867 121.300 0.004 0.000 3.211 125 W HA 0.215 4.711 4.660 -0.274 0.000 0.292 125 W C 0.643 177.179 176.519 0.028 0.000 1.268 125 W CA -0.279 57.084 57.345 0.030 0.000 1.702 125 W CB 0.167 29.658 29.460 0.052 0.000 1.092 125 W HN -0.138 nan 8.180 nan 0.000 0.643 126 L N 1.668 123.008 121.223 0.196 0.000 2.439 126 L HA 0.207 4.395 4.340 -0.253 0.000 0.261 126 L C -0.899 175.970 176.870 -0.001 0.000 1.153 126 L CA -1.863 53.040 54.840 0.105 0.000 0.808 126 L CB 0.335 42.451 42.059 0.096 0.000 1.126 126 L HN -0.338 nan 8.230 nan 0.000 0.460 127 P HA -0.112 nan 4.420 nan 0.000 0.218 127 P C -0.180 177.076 177.300 -0.073 0.000 1.148 127 P CA 0.955 63.903 63.100 -0.254 0.000 0.822 127 P CB 0.165 31.533 31.700 -0.555 0.000 0.784 128 V N -0.162 119.794 119.914 0.070 0.000 2.409 128 V HA 0.264 4.232 4.120 -0.253 0.000 0.291 128 V C 0.503 176.636 176.094 0.065 0.000 1.020 128 V CA -0.694 61.642 62.300 0.060 0.000 0.848 128 V CB 1.241 33.117 31.823 0.088 0.000 0.990 128 V HN 0.056 nan 8.190 nan 0.000 0.430 129 T N 1.671 116.234 114.554 0.016 0.000 2.874 129 T HA 0.435 4.633 4.350 -0.253 0.000 0.281 129 T C 1.498 176.204 174.700 0.010 0.000 0.994 129 T CA 0.194 62.301 62.100 0.011 0.000 1.015 129 T CB 1.674 70.531 68.868 -0.018 0.000 1.028 129 T HN 0.726 nan 8.240 nan 0.000 0.523 130 G N 0.500 109.308 108.800 0.013 0.000 2.422 130 G HA2 -0.155 3.653 3.960 -0.253 0.000 0.218 130 G HA3 -0.155 3.653 3.960 -0.253 0.000 0.218 130 G C 1.413 176.322 174.900 0.015 0.000 1.146 130 G CA 1.123 46.238 45.100 0.025 0.000 0.769 130 G HN 0.785 nan 8.290 nan 0.000 0.547 131 T N 0.869 115.421 114.554 -0.003 0.000 2.821 131 T HA -0.100 4.098 4.350 -0.253 0.000 0.267 131 T C 2.638 177.329 174.700 -0.015 0.000 1.046 131 T CA 1.704 63.799 62.100 -0.009 0.000 1.139 131 T CB -0.426 68.430 68.868 -0.020 0.000 0.871 131 T HN 0.287 nan 8.240 nan 0.000 0.454 132 T N 2.537 117.076 114.554 -0.025 0.000 2.708 132 T HA -0.043 4.155 4.350 -0.253 0.000 0.266 132 T C 2.052 176.719 174.700 -0.055 0.000 1.037 132 T CA 0.954 63.032 62.100 -0.037 0.000 1.146 132 T CB -0.260 68.584 68.868 -0.041 0.000 0.865 132 T HN 0.167 nan 8.240 nan 0.000 0.435 133 M N 1.563 121.117 119.600 -0.076 0.000 2.149 133 M HA -0.079 4.249 4.480 -0.253 0.000 0.261 133 M C 1.787 178.057 176.300 -0.049 0.000 1.064 133 M CA 1.252 56.455 55.300 -0.162 0.000 1.102 133 M CB -1.262 31.164 32.600 -0.289 0.000 1.369 133 M HN 0.132 nan 8.290 nan 0.000 0.408 134 D N 0.099 120.510 120.400 0.018 0.000 2.218 134 D HA -0.073 4.415 4.640 -0.253 0.000 0.204 134 D C 2.029 178.344 176.300 0.024 0.000 0.976 134 D CA 1.389 55.418 54.000 0.048 0.000 0.853 134 D CB -0.475 40.348 40.800 0.039 0.000 0.939 134 D HN 0.472 nan 8.370 nan 0.000 0.481 135 G N 0.129 108.929 108.800 -0.000 0.000 2.448 135 G HA2 -0.157 3.651 3.960 -0.253 0.000 0.219 135 G HA3 -0.157 3.651 3.960 -0.253 0.000 0.219 135 G C 1.648 176.546 174.900 -0.003 0.000 1.127 135 G CA 0.291 45.389 45.100 -0.005 0.000 0.766 135 G HN 0.283 nan 8.290 nan 0.000 0.552 136 L N -0.774 120.441 121.223 -0.012 0.000 2.253 136 L HA 0.280 4.468 4.340 -0.253 0.000 0.205 136 L C 1.013 177.904 176.870 0.035 0.000 1.078 136 L CA 0.457 55.294 54.840 -0.006 0.000 0.805 136 L CB 0.283 42.314 42.059 -0.046 0.000 0.963 136 L HN 0.203 nan 8.230 nan 0.000 0.459 137 S N -0.375 115.365 115.700 0.067 0.000 2.592 137 S HA 0.418 4.736 4.470 -0.253 0.000 0.275 137 S C -2.781 171.894 174.600 0.124 0.000 1.169 137 S CA -1.200 57.069 58.200 0.114 0.000 0.958 137 S CB 1.662 64.977 63.200 0.193 0.000 1.095 137 S HN -0.216 nan 8.310 nan 0.000 0.471 138 P HA 0.322 nan 4.420 nan 0.000 0.271 138 P C 0.081 177.423 177.300 0.071 0.000 1.216 138 P CA 0.672 63.811 63.100 0.066 0.000 0.776 138 P CB 0.662 32.387 31.700 0.041 0.000 0.881 139 A N 1.464 124.321 122.820 0.063 0.000 2.739 139 A HA -0.258 3.910 4.320 -0.253 0.000 0.296 139 A C 0.012 177.617 177.584 0.034 0.000 1.488 139 A CA 0.257 52.318 52.037 0.040 0.000 0.746 139 A CB -2.889 16.119 19.000 0.013 0.000 1.047 139 A HN 0.574 nan 8.150 nan 0.000 0.477 140 Y N 0.269 120.559 120.300 -0.016 0.000 2.620 140 Y HA 0.406 4.743 4.550 -0.355 0.000 0.330 140 Y C -1.963 173.906 175.900 -0.052 0.000 1.186 140 Y CA -0.944 57.141 58.100 -0.025 0.000 1.467 140 Y CB 0.568 39.019 38.460 -0.015 0.000 1.262 140 Y HN 0.361 nan 8.280 nan 0.000 0.550 141 P HA 0.102 nan 4.420 nan 0.000 0.270 141 P C -0.106 176.988 177.300 -0.343 0.000 1.242 141 P CA -0.132 62.694 63.100 -0.457 0.000 0.768 141 P CB 0.830 32.238 31.700 -0.487 0.000 0.820 142 R N 2.312 122.693 120.500 -0.198 0.000 2.127 142 R HA -0.160 4.028 4.340 -0.253 0.000 0.238 142 R C 1.397 177.488 176.300 -0.348 0.000 1.134 142 R CA 1.646 57.610 56.100 -0.227 0.000 0.975 142 R CB -1.333 28.799 30.300 -0.279 0.000 0.865 142 R HN 0.665 nan 8.270 nan 0.000 0.447 143 H N -0.249 118.595 119.070 -0.376 0.000 2.543 143 H HA 0.065 4.488 4.556 -0.222 0.000 0.286 143 H C 1.581 176.602 175.328 -0.513 0.000 1.037 143 H CA 1.026 56.782 56.048 -0.486 0.000 1.250 143 H CB -0.104 29.292 29.762 -0.611 0.000 1.373 143 H HN 0.076 nan 8.280 nan 0.000 0.580 144 M N -0.410 118.866 119.600 -0.540 0.000 2.495 144 M HA 0.096 4.424 4.480 -0.253 0.000 0.237 144 M C 0.374 176.395 176.300 -0.466 0.000 1.131 144 M CA 0.426 55.258 55.300 -0.780 0.000 1.032 144 M CB 0.418 32.593 32.600 -0.709 0.000 1.513 144 M HN 0.214 nan 8.290 nan 0.000 0.488 145 M N 0.600 119.885 119.600 -0.524 0.000 3.310 145 M HA 0.133 4.461 4.480 -0.253 0.000 0.233 145 M C -0.307 175.389 176.300 -1.008 0.000 1.267 145 M CA 0.357 55.047 55.300 -1.015 0.000 1.301 145 M CB -0.498 31.841 32.600 -0.435 0.000 1.186 145 M HN 0.095 nan 8.290 nan 0.000 0.515 146 H N -1.139 117.422 119.070 -0.848 0.000 3.094 146 H HA 0.192 4.579 4.556 -0.281 0.000 0.346 146 H C -2.660 172.689 175.328 0.035 0.000 1.238 146 H CA -1.038 54.784 56.048 -0.377 0.000 1.209 146 H CB 2.692 32.330 29.762 -0.206 0.000 1.911 146 H HN -0.126 nan 8.280 nan 0.000 0.540 147 P HA -0.157 nan 4.420 nan 0.000 0.221 147 P C 1.354 178.754 177.300 0.167 0.000 1.145 147 P CA 1.895 65.028 63.100 0.056 0.000 0.795 147 P CB 0.163 31.780 31.700 -0.139 0.000 0.775 148 S N -1.635 114.198 115.700 0.222 0.000 2.474 148 S HA -0.173 4.145 4.470 -0.253 0.000 0.235 148 S C 1.772 176.458 174.600 0.145 0.000 0.997 148 S CA 0.339 58.700 58.200 0.268 0.000 0.949 148 S CB -1.709 61.719 63.200 0.380 0.000 0.766 148 S HN 0.068 nan 8.310 nan 0.000 0.517 149 F N 3.130 123.071 119.950 -0.016 0.000 2.192 149 F HA -0.046 4.379 4.527 -0.171 0.000 0.301 149 F C 2.391 178.063 175.800 -0.213 0.000 1.079 149 F CA 0.705 58.599 58.000 -0.176 0.000 1.303 149 F CB -0.869 37.909 39.000 -0.370 0.000 1.024 149 F HN 0.306 nan 8.300 nan 0.000 0.494 150 A N 0.391 123.040 122.820 -0.286 0.000 1.986 150 A HA -0.139 4.029 4.320 -0.253 0.000 0.220 150 A C 2.431 179.883 177.584 -0.220 0.000 1.171 150 A CA 1.657 53.562 52.037 -0.220 0.000 0.640 150 A CB -1.842 17.209 19.000 0.084 0.000 0.811 150 A HN 0.513 nan 8.150 nan 0.000 0.451 151 G N -1.791 106.925 108.800 -0.140 0.000 2.679 151 G HA2 0.014 3.822 3.960 -0.253 0.000 0.212 151 G HA3 0.014 3.822 3.960 -0.253 0.000 0.212 151 G C 1.176 175.967 174.900 -0.182 0.000 1.137 151 G CA 0.741 45.792 45.100 -0.081 0.000 0.787 151 G HN 0.403 nan 8.290 nan 0.000 0.534 152 M N 0.586 119.961 119.600 -0.376 0.000 2.441 152 M HA 0.204 4.532 4.480 -0.253 0.000 0.244 152 M C 0.349 176.403 176.300 -0.409 0.000 1.122 152 M CA 0.213 55.272 55.300 -0.401 0.000 1.041 152 M CB 0.649 32.969 32.600 -0.467 0.000 1.438 152 M HN -0.143 nan 8.290 nan 0.000 0.484 153 V N 2.388 122.037 119.914 -0.442 0.000 2.455 153 V HA 0.039 4.007 4.120 -0.253 0.000 0.273 153 V C -0.008 175.999 176.094 -0.145 0.000 1.045 153 V CA -0.661 61.466 62.300 -0.288 0.000 0.976 153 V CB 0.926 32.605 31.823 -0.240 0.000 0.993 153 V HN 0.161 nan 8.190 nan 0.000 0.475 154 D N 8.354 128.689 120.400 -0.108 0.000 2.352 154 D HA 0.196 4.684 4.640 -0.253 0.000 0.245 154 D C -1.140 175.058 176.300 -0.170 0.000 1.224 154 D CA -2.138 51.788 54.000 -0.124 0.000 0.879 154 D CB 1.633 42.380 40.800 -0.089 0.000 1.057 154 D HN 0.270 nan 8.370 nan 0.000 0.491 155 P HA -0.103 nan 4.420 nan 0.000 0.234 155 P C 0.819 177.984 177.300 -0.225 0.000 1.167 155 P CA 0.529 63.519 63.100 -0.184 0.000 0.763 155 P CB 0.120 31.743 31.700 -0.128 0.000 0.835 156 S N -1.353 114.123 115.700 -0.374 0.000 2.593 156 S HA 0.075 4.393 4.470 -0.253 0.000 0.217 156 S C 0.900 175.429 174.600 -0.118 0.000 0.966 156 S CA -0.389 57.654 58.200 -0.261 0.000 0.914 156 S CB -1.115 61.880 63.200 -0.343 0.000 0.776 156 S HN 0.010 nan 8.310 nan 0.000 0.523 157 L N 2.206 123.381 121.223 -0.081 0.000 2.529 157 L HA 0.207 4.395 4.340 -0.253 0.000 0.287 157 L C -2.164 174.697 176.870 -0.015 0.000 1.241 157 L CA -1.585 53.259 54.840 0.007 0.000 0.857 157 L CB -0.366 41.734 42.059 0.068 0.000 1.113 157 L HN 0.058 nan 8.230 nan 0.000 0.504 158 P HA -0.089 nan 4.420 nan 0.000 0.261 158 P C 0.844 178.067 177.300 -0.128 0.000 1.173 158 P CA 0.505 63.504 63.100 -0.169 0.000 0.760 158 P CB 0.661 32.093 31.700 -0.447 0.000 0.783 159 G N 3.259 112.002 108.800 -0.096 0.000 2.547 159 G HA2 -0.331 3.477 3.960 -0.253 0.000 0.221 159 G HA3 -0.331 3.477 3.960 -0.253 0.000 0.221 159 G C 1.161 176.055 174.900 -0.009 0.000 1.140 159 G CA 0.976 46.052 45.100 -0.039 0.000 0.760 159 G HN 0.411 nan 8.290 nan 0.000 0.583 160 D N -0.653 119.714 120.400 -0.055 0.000 2.097 160 D HA -0.058 4.430 4.640 -0.253 0.000 0.197 160 D C 2.295 178.700 176.300 0.175 0.000 0.984 160 D CA 0.699 54.714 54.000 0.025 0.000 0.826 160 D CB -0.300 40.485 40.800 -0.024 0.000 0.973 160 D HN 0.344 nan 8.370 nan 0.000 0.460 161 Y N 0.516 120.830 120.300 0.023 0.000 2.181 161 Y HA -0.071 4.328 4.550 -0.251 0.000 0.288 161 Y C 2.263 178.183 175.900 0.033 0.000 1.146 161 Y CA 0.060 58.175 58.100 0.025 0.000 1.164 161 Y CB -1.173 37.295 38.460 0.014 0.000 0.982 161 Y HN -0.021 nan 8.280 nan 0.000 0.515 162 L N 0.628 121.962 121.223 0.186 0.000 2.012 162 L HA -0.172 4.016 4.340 -0.253 0.000 0.210 162 L C 2.597 179.536 176.870 0.115 0.000 1.073 162 L CA 1.834 56.743 54.840 0.115 0.000 0.748 162 L CB -0.661 41.434 42.059 0.059 0.000 0.891 162 L HN 0.087 nan 8.230 nan 0.000 0.431 163 R N -0.720 119.847 120.500 0.111 0.000 2.092 163 R HA -0.123 4.065 4.340 -0.253 0.000 0.231 163 R C 2.143 178.519 176.300 0.126 0.000 1.119 163 R CA 1.236 57.403 56.100 0.111 0.000 0.970 163 R CB -0.342 30.017 30.300 0.098 0.000 0.864 163 R HN 0.514 nan 8.270 nan 0.000 0.440 164 A N 1.431 124.332 122.820 0.135 0.000 1.902 164 A HA -0.137 4.031 4.320 -0.253 0.000 0.217 164 A C 2.111 179.764 177.584 0.114 0.000 1.181 164 A CA 1.192 53.303 52.037 0.124 0.000 0.623 164 A CB -0.416 18.655 19.000 0.119 0.000 0.818 164 A HN 0.281 nan 8.150 nan 0.000 0.443 165 I N -0.216 120.431 120.570 0.129 0.000 2.226 165 I HA -0.216 3.802 4.170 -0.253 0.000 0.245 165 I C 2.408 178.652 176.117 0.210 0.000 1.100 165 I CA 1.325 62.721 61.300 0.160 0.000 1.374 165 I CB -1.026 37.087 38.000 0.188 0.000 1.057 165 I HN 0.314 nan 8.210 nan 0.000 0.413 166 L N -0.020 121.315 121.223 0.187 0.000 2.109 166 L HA -0.164 4.024 4.340 -0.253 0.000 0.207 166 L C 2.173 179.102 176.870 0.098 0.000 1.086 166 L CA 0.944 55.905 54.840 0.203 0.000 0.760 166 L CB -0.618 41.542 42.059 0.167 0.000 0.910 166 L HN 0.159 nan 8.230 nan 0.000 0.437 167 D N 0.571 121.007 120.400 0.060 0.000 2.117 167 D HA -0.151 4.337 4.640 -0.253 0.000 0.197 167 D C 2.264 178.532 176.300 -0.054 0.000 0.987 167 D CA 1.515 55.489 54.000 -0.043 0.000 0.829 167 D CB -0.033 40.859 40.800 0.153 0.000 0.961 167 D HN 0.273 nan 8.370 nan 0.000 0.460 168 A N 0.387 123.253 122.820 0.077 0.000 1.883 168 A HA -0.262 3.906 4.320 -0.253 0.000 0.217 168 A C 2.098 179.789 177.584 0.177 0.000 1.186 168 A CA 2.177 54.286 52.037 0.120 0.000 0.624 168 A CB -1.019 18.001 19.000 0.033 0.000 0.822 168 A HN 0.363 nan 8.150 nan 0.000 0.444 169 H N 0.179 119.266 119.070 0.029 0.000 2.389 169 H HA -0.014 4.371 4.556 -0.285 0.000 0.299 169 H C 2.099 177.436 175.328 0.016 0.000 1.081 169 H CA 1.785 57.867 56.048 0.057 0.000 1.345 169 H CB -0.222 29.627 29.762 0.145 0.000 1.393 169 H HN 0.379 nan 8.280 nan 0.000 0.520 170 S N 0.067 115.602 115.700 -0.275 0.000 2.419 170 S HA -0.100 4.218 4.470 -0.253 0.000 0.233 170 S C 2.052 176.382 174.600 -0.449 0.000 1.016 170 S CA 0.903 58.761 58.200 -0.571 0.000 0.974 170 S CB -0.339 62.383 63.200 -0.796 0.000 0.786 170 S HN 0.352 nan 8.310 nan 0.000 0.492 171 L N 0.972 122.089 121.223 -0.177 0.000 2.046 171 L HA -0.091 4.096 4.340 -0.253 0.000 0.208 171 L C 2.024 178.830 176.870 -0.107 0.000 1.077 171 L CA 1.749 56.631 54.840 0.071 0.000 0.747 171 L CB -0.904 41.253 42.059 0.163 0.000 0.896 171 L HN 0.420 nan 8.230 nan 0.000 0.432 172 Y N -0.451 119.686 120.300 -0.272 0.000 2.114 172 Y HA -0.245 4.238 4.550 -0.111 0.000 0.284 172 Y C 2.182 177.908 175.900 -0.289 0.000 1.143 172 Y CA 2.054 59.966 58.100 -0.313 0.000 1.135 172 Y CB -0.401 37.930 38.460 -0.215 0.000 0.980 172 Y HN 0.172 nan 8.280 nan 0.000 0.499 173 L N -0.342 120.462 121.223 -0.698 0.000 2.079 173 L HA -0.220 3.968 4.340 -0.253 0.000 0.210 173 L C 2.454 178.921 176.870 -0.673 0.000 1.081 173 L CA 1.053 55.342 54.840 -0.918 0.000 0.752 173 L CB -0.791 40.316 42.059 -1.588 0.000 0.896 173 L HN 0.358 nan 8.230 nan 0.000 0.433 174 L N -0.278 120.696 121.223 -0.415 0.000 2.012 174 L HA -0.236 3.952 4.340 -0.253 0.000 0.210 174 L C 2.711 179.550 176.870 -0.052 0.000 1.073 174 L CA 1.833 56.692 54.840 0.031 0.000 0.748 174 L CB -0.689 41.482 42.059 0.186 0.000 0.891 174 L HN 0.255 nan 8.230 nan 0.000 0.431 175 Q N -1.088 118.624 119.800 -0.147 0.000 2.020 175 Q HA -0.224 3.964 4.340 -0.253 0.000 0.202 175 Q C 2.272 178.190 176.000 -0.136 0.000 0.982 175 Q CA 1.951 57.670 55.803 -0.140 0.000 0.838 175 Q CB -1.081 27.555 28.738 -0.171 0.000 0.899 175 Q HN 0.522 nan 8.270 nan 0.000 0.423 176 F N 2.025 121.702 119.950 -0.454 0.000 2.095 176 F HA -0.190 4.210 4.527 -0.212 0.000 0.298 176 F C 2.297 178.043 175.800 -0.090 0.000 1.104 176 F CA 1.488 59.265 58.000 -0.371 0.000 1.232 176 F CB -0.270 38.324 39.000 -0.678 0.000 0.987 176 F HN -0.034 nan 8.300 nan 0.000 0.475 177 S N -0.007 115.727 115.700 0.057 0.000 2.400 177 S HA -0.211 4.107 4.470 -0.253 0.000 0.232 177 S C 1.958 176.545 174.600 -0.021 0.000 1.025 177 S CA 1.378 59.628 58.200 0.082 0.000 0.993 177 S CB -0.366 62.879 63.200 0.075 0.000 0.808 177 S HN 0.386 nan 8.310 nan 0.000 0.478 178 R N 0.181 120.652 120.500 -0.049 0.000 2.193 178 R HA 0.094 4.282 4.340 -0.253 0.000 0.213 178 R C 1.956 178.202 176.300 -0.090 0.000 1.055 178 R CA 0.509 56.578 56.100 -0.053 0.000 0.995 178 R CB -0.142 30.134 30.300 -0.039 0.000 0.893 178 R HN 0.244 nan 8.270 nan 0.000 0.459 179 V N 1.695 121.514 119.914 -0.158 0.000 2.407 179 V HA -0.166 3.802 4.120 -0.253 0.000 0.245 179 V C 2.197 178.169 176.094 -0.203 0.000 1.041 179 V CA 1.665 63.847 62.300 -0.196 0.000 1.040 179 V CB -0.311 31.350 31.823 -0.269 0.000 0.671 179 V HN 0.371 nan 8.190 nan 0.000 0.455 180 I N -1.103 119.306 120.570 -0.268 0.000 2.439 180 I HA 0.001 4.019 4.170 -0.253 0.000 0.251 180 I C 1.060 177.154 176.117 -0.039 0.000 1.139 180 I CA 1.550 62.757 61.300 -0.155 0.000 1.438 180 I CB -0.106 37.773 38.000 -0.201 0.000 1.085 180 I HN 0.326 nan 8.210 nan 0.000 0.427 181 N N 1.685 120.369 118.700 -0.027 0.000 2.776 181 N HA 0.320 4.908 4.740 -0.253 0.000 0.245 181 N C -2.067 173.434 175.510 -0.014 0.000 1.121 181 N CA -2.480 50.569 53.050 -0.000 0.000 0.852 181 N CB 1.129 39.630 38.487 0.024 0.000 1.142 181 N HN -0.077 nan 8.380 nan 0.000 0.514 182 P HA -0.094 nan 4.420 nan 0.000 0.218 182 P C 0.846 178.137 177.300 -0.014 0.000 1.146 182 P CA 0.980 64.067 63.100 -0.021 0.000 0.813 182 P CB 0.401 32.091 31.700 -0.016 0.000 0.778 183 N N -0.751 117.944 118.700 -0.007 0.000 2.289 183 N HA -0.087 4.501 4.740 -0.253 0.000 0.184 183 N C 1.516 177.021 175.510 -0.008 0.000 1.016 183 N CA 0.911 53.957 53.050 -0.006 0.000 0.872 183 N CB -0.623 37.863 38.487 -0.001 0.000 0.973 183 N HN 0.268 nan 8.380 nan 0.000 0.433 184 L N 0.485 121.703 121.223 -0.008 0.000 2.551 184 L HA 0.037 4.225 4.340 -0.253 0.000 0.228 184 L C 2.216 179.080 176.870 -0.011 0.000 1.153 184 L CA 0.256 55.090 54.840 -0.009 0.000 0.851 184 L CB -0.132 41.925 42.059 -0.003 0.000 0.959 184 L HN 0.062 nan 8.230 nan 0.000 0.451 185 R N 0.316 120.807 120.500 -0.015 0.000 2.105 185 R HA -0.124 4.064 4.340 -0.253 0.000 0.239 185 R C 2.038 178.328 176.300 -0.016 0.000 1.135 185 R CA 1.448 57.537 56.100 -0.017 0.000 0.967 185 R CB -0.443 29.845 30.300 -0.021 0.000 0.861 185 R HN 0.396 nan 8.270 nan 0.000 0.442 186 G N 0.526 109.318 108.800 -0.014 0.000 3.141 186 G HA2 0.004 3.812 3.960 -0.253 0.000 0.218 186 G HA3 0.004 3.812 3.960 -0.253 0.000 0.218 186 G C 0.239 175.130 174.900 -0.016 0.000 1.170 186 G CA -0.319 44.772 45.100 -0.015 0.000 0.769 186 G HN 0.030 nan 8.290 nan 0.000 0.546 187 R N 0.610 121.100 120.500 -0.016 0.000 2.643 187 R HA 0.388 4.576 4.340 -0.253 0.000 0.272 187 R C 0.421 176.708 176.300 -0.022 0.000 0.995 187 R CA -0.346 55.742 56.100 -0.020 0.000 1.032 187 R CB 0.409 30.696 30.300 -0.021 0.000 1.126 187 R HN 0.192 nan 8.270 nan 0.000 0.505 188 T N -1.958 112.579 114.554 -0.028 0.000 2.856 188 T HA 0.031 4.229 4.350 -0.253 0.000 0.306 188 T C 1.289 175.968 174.700 -0.035 0.000 1.062 188 T CA -0.449 61.631 62.100 -0.033 0.000 1.083 188 T CB 1.052 69.898 68.868 -0.037 0.000 0.984 188 T HN 0.633 nan 8.240 nan 0.000 0.542 189 K N 0.570 120.946 120.400 -0.041 0.000 2.032 189 K HA -0.177 3.991 4.320 -0.253 0.000 0.209 189 K C 2.076 178.650 176.600 -0.043 0.000 1.048 189 K CA 1.642 57.909 56.287 -0.034 0.000 0.927 189 K CB -0.099 32.347 32.500 -0.089 0.000 0.712 189 K HN 0.672 nan 8.250 nan 0.000 0.441 190 E N 0.741 120.904 120.200 -0.062 0.000 2.153 190 E HA -0.187 4.011 4.350 -0.253 0.000 0.194 190 E C 1.896 178.436 176.600 -0.101 0.000 0.988 190 E CA 1.168 57.524 56.400 -0.074 0.000 0.811 190 E CB -0.034 29.632 29.700 -0.057 0.000 0.746 190 E HN 0.502 nan 8.360 nan 0.000 0.466 191 E N 0.440 120.592 120.200 -0.080 0.000 2.077 191 E HA -0.117 4.081 4.350 -0.253 0.000 0.193 191 E C 2.233 178.762 176.600 -0.118 0.000 0.989 191 E CA 1.058 57.407 56.400 -0.084 0.000 0.800 191 E CB 0.085 29.752 29.700 -0.055 0.000 0.746 191 E HN 0.029 nan 8.360 nan 0.000 0.452 192 V N 1.346 121.199 119.914 -0.103 0.000 2.358 192 V HA -0.248 3.720 4.120 -0.253 0.000 0.246 192 V C 2.349 178.227 176.094 -0.361 0.000 1.047 192 V CA 1.738 63.974 62.300 -0.106 0.000 1.035 192 V CB -0.749 31.089 31.823 0.024 0.000 0.658 192 V HN 0.306 nan 8.190 nan 0.000 0.452 193 A N 0.238 122.759 122.820 -0.499 0.000 1.978 193 A HA -0.158 4.010 4.320 -0.253 0.000 0.220 193 A C 2.379 179.428 177.584 -0.892 0.000 1.170 193 A CA 2.064 53.408 52.037 -1.155 0.000 0.636 193 A CB -0.727 18.000 19.000 -0.455 0.000 0.810 193 A HN 0.604 nan 8.150 nan 0.000 0.448 194 A N -0.442 122.114 122.820 -0.440 0.000 2.070 194 A HA -0.052 4.116 4.320 -0.253 0.000 0.220 194 A C 2.300 179.730 177.584 -0.256 0.000 1.159 194 A CA 2.211 54.083 52.037 -0.275 0.000 0.656 194 A CB -1.082 17.825 19.000 -0.156 0.000 0.800 194 A HN 0.811 nan 8.150 nan 0.000 0.453 195 T N -3.320 111.046 114.554 -0.314 0.000 3.067 195 T HA 0.077 4.275 4.350 -0.253 0.000 0.261 195 T C 1.153 175.710 174.700 -0.238 0.000 1.110 195 T CA 1.072 63.054 62.100 -0.198 0.000 1.113 195 T CB -0.382 68.401 68.868 -0.141 0.000 0.917 195 T HN 0.732 nan 8.240 nan 0.000 0.499 196 F N -0.571 119.183 119.950 -0.326 0.000 2.752 196 F HA 0.522 4.910 4.527 -0.231 0.000 0.310 196 F C 1.804 177.545 175.800 -0.098 0.000 1.097 196 F CA -0.422 57.313 58.000 -0.440 0.000 1.238 196 F CB -0.405 38.088 39.000 -0.845 0.000 1.061 196 F HN -0.089 nan 8.300 nan 0.000 0.591 197 T N 0.486 114.990 114.554 -0.083 0.000 2.821 197 T HA -0.120 4.078 4.350 -0.253 0.000 0.267 197 T C 1.797 176.572 174.700 0.126 0.000 1.046 197 T CA 1.766 63.909 62.100 0.072 0.000 1.139 197 T CB -0.140 68.678 68.868 -0.082 0.000 0.871 197 T HN 0.183 nan 8.240 nan 0.000 0.454 198 Q N 0.402 120.256 119.800 0.089 0.000 2.079 198 Q HA -0.005 4.183 4.340 -0.253 0.000 0.200 198 Q C -0.324 175.776 176.000 0.168 0.000 0.974 198 Q CA 1.358 57.229 55.803 0.113 0.000 0.840 198 Q CB -1.698 27.094 28.738 0.091 0.000 0.898 198 Q HN 0.453 nan 8.270 nan 0.000 0.430 199 P HA -0.116 nan 4.420 nan 0.000 0.217 199 P C 1.590 179.044 177.300 0.257 0.000 1.151 199 P CA 1.063 64.319 63.100 0.259 0.000 0.828 199 P CB -0.190 31.723 31.700 0.354 0.000 0.788 200 M N -0.073 119.710 119.600 0.304 0.000 2.073 200 M HA -0.198 4.130 4.480 -0.253 0.000 0.258 200 M C 1.710 178.131 176.300 0.200 0.000 1.070 200 M CA 2.061 57.538 55.300 0.297 0.000 1.103 200 M CB -0.515 32.305 32.600 0.365 0.000 1.321 200 M HN -0.182 nan 8.290 nan 0.000 0.405 201 N N 0.865 119.669 118.700 0.173 0.000 2.166 201 N HA -0.092 4.496 4.740 -0.253 0.000 0.186 201 N C 1.752 177.324 175.510 0.103 0.000 1.019 201 N CA 1.670 54.794 53.050 0.123 0.000 0.856 201 N CB -0.629 37.922 38.487 0.106 0.000 0.993 201 N HN 0.529 nan 8.380 nan 0.000 0.426 202 A N 1.004 123.893 122.820 0.114 0.000 1.883 202 A HA -0.081 4.087 4.320 -0.253 0.000 0.217 202 A C 2.368 179.997 177.584 0.075 0.000 1.186 202 A CA 2.198 54.292 52.037 0.094 0.000 0.624 202 A CB -0.886 18.179 19.000 0.109 0.000 0.822 202 A HN 0.336 nan 8.150 nan 0.000 0.444 203 A N -0.760 122.114 122.820 0.089 0.000 1.898 203 A HA 0.060 4.228 4.320 -0.253 0.000 0.216 203 A C 2.205 179.815 177.584 0.043 0.000 1.181 203 A CA 1.588 53.666 52.037 0.068 0.000 0.620 203 A CB -0.927 18.126 19.000 0.089 0.000 0.819 203 A HN 0.412 nan 8.150 nan 0.000 0.442 204 V N 1.179 121.118 119.914 0.042 0.000 2.324 204 V HA -0.243 3.725 4.120 -0.253 0.000 0.250 204 V C 1.573 177.684 176.094 0.028 0.000 1.060 204 V CA 2.123 64.432 62.300 0.014 0.000 1.042 204 V CB -0.733 31.109 31.823 0.031 0.000 0.650 204 V HN 0.589 nan 8.190 nan 0.000 0.450 205 N N -0.094 118.635 118.700 0.049 0.000 2.230 205 N HA 0.075 4.663 4.740 -0.253 0.000 0.202 205 N C 0.764 176.314 175.510 0.066 0.000 1.119 205 N CA 0.437 53.524 53.050 0.060 0.000 0.851 205 N CB 0.382 38.903 38.487 0.056 0.000 0.990 205 N HN 0.617 nan 8.380 nan 0.000 0.497 206 S N 1.291 117.028 115.700 0.062 0.000 2.624 206 S HA 0.099 4.417 4.470 -0.253 0.000 0.263 206 S C 1.047 175.692 174.600 0.076 0.000 1.287 206 S CA -0.500 57.735 58.200 0.059 0.000 0.990 206 S CB 0.787 64.017 63.200 0.051 0.000 0.950 206 S HN 0.275 nan 8.310 nan 0.000 0.561 207 N N -0.050 118.694 118.700 0.073 0.000 2.370 207 N HA 0.083 4.671 4.740 -0.253 0.000 0.198 207 N C -0.659 174.915 175.510 0.106 0.000 1.156 207 N CA -0.331 52.758 53.050 0.065 0.000 0.839 207 N CB -0.477 38.033 38.487 0.038 0.000 0.989 207 N HN 0.534 nan 8.380 nan 0.000 0.468 208 F N 2.549 122.484 119.950 -0.025 0.000 2.391 208 F HA 0.458 4.830 4.527 -0.257 0.000 0.359 208 F C -0.130 175.674 175.800 0.006 0.000 1.122 208 F CA -1.486 56.502 58.000 -0.020 0.000 1.120 208 F CB 0.088 39.062 39.000 -0.043 0.000 1.142 208 F HN 0.033 nan 8.300 nan 0.000 0.483 209 I N 3.699 123.877 120.570 -0.653 0.000 8.263 209 I HA -0.232 3.786 4.170 -0.253 0.000 0.126 209 I C 0.199 176.217 176.117 -0.165 0.000 1.853 209 I CA 0.491 61.531 61.300 -0.434 0.000 2.038 209 I CB -1.231 36.518 38.000 -0.418 0.000 3.798 209 I HN 0.759 nan 8.210 nan 0.000 0.169 210 S N 5.044 120.672 115.700 -0.120 0.000 2.566 210 S HA 0.143 4.461 4.470 -0.253 0.000 0.280 210 S C 1.255 175.868 174.600 0.021 0.000 1.343 210 S CA 0.539 58.689 58.200 -0.083 0.000 1.036 210 S CB 0.714 63.858 63.200 -0.094 0.000 0.866 210 S HN 0.724 nan 8.310 nan 0.000 0.526 211 H N 0.722 119.761 119.070 -0.051 0.000 2.357 211 H HA -0.171 4.233 4.556 -0.254 0.000 0.296 211 H C 2.211 177.507 175.328 -0.052 0.000 1.108 211 H CA 1.973 57.994 56.048 -0.044 0.000 1.273 211 H CB 0.011 29.754 29.762 -0.031 0.000 1.367 211 H HN 0.876 nan 8.280 nan 0.000 0.498 212 E N 0.947 121.189 120.200 0.071 0.000 2.047 212 E HA -0.149 4.049 4.350 -0.253 0.000 0.191 212 E C 2.005 178.570 176.600 -0.059 0.000 0.987 212 E CA 0.779 57.177 56.400 -0.004 0.000 0.799 212 E CB 0.236 29.919 29.700 -0.030 0.000 0.752 212 E HN 0.310 nan 8.360 nan 0.000 0.449 213 K N 0.278 120.635 120.400 -0.071 0.000 2.097 213 K HA -0.100 4.068 4.320 -0.253 0.000 0.205 213 K C 2.268 178.831 176.600 -0.061 0.000 1.050 213 K CA 0.805 57.013 56.287 -0.131 0.000 0.938 213 K CB -0.105 32.335 32.500 -0.100 0.000 0.718 213 K HN 0.134 nan 8.250 nan 0.000 0.442 214 R N 0.438 120.956 120.500 0.029 0.000 2.066 214 R HA -0.065 4.123 4.340 -0.253 0.000 0.232 214 R C 2.471 178.766 176.300 -0.009 0.000 1.131 214 R CA 1.072 57.210 56.100 0.062 0.000 0.955 214 R CB -0.252 30.047 30.300 -0.000 0.000 0.851 214 R HN 0.115 nan 8.270 nan 0.000 0.432 215 R N 1.198 121.676 120.500 -0.037 0.000 2.120 215 R HA -0.158 4.030 4.340 -0.253 0.000 0.234 215 R C 1.834 178.070 176.300 -0.107 0.000 1.123 215 R CA 1.526 57.592 56.100 -0.057 0.000 0.975 215 R CB 0.046 30.324 30.300 -0.036 0.000 0.866 215 R HN 0.322 nan 8.270 nan 0.000 0.446 216 E N -0.583 119.521 120.200 -0.160 0.000 2.051 216 E HA -0.199 3.998 4.350 -0.253 0.000 0.192 216 E C 1.775 178.170 176.600 -0.341 0.000 0.991 216 E CA 1.438 57.687 56.400 -0.251 0.000 0.799 216 E CB -0.157 29.347 29.700 -0.327 0.000 0.748 216 E HN 0.239 nan 8.360 nan 0.000 0.449 217 F N 0.963 120.678 119.950 -0.391 0.000 2.091 217 F HA -0.217 4.162 4.527 -0.246 0.000 0.299 217 F C 2.183 177.422 175.800 -0.935 0.000 1.103 217 F CA 1.175 58.706 58.000 -0.782 0.000 1.228 217 F CB -0.548 38.018 39.000 -0.724 0.000 0.984 217 F HN -0.001 nan 8.300 nan 0.000 0.477 218 L N -0.485 120.571 121.223 -0.280 0.000 2.131 218 L HA -0.235 3.953 4.340 -0.253 0.000 0.210 218 L C 2.426 179.236 176.870 -0.101 0.000 1.092 218 L CA 1.472 56.242 54.840 -0.117 0.000 0.759 218 L CB -0.642 41.413 42.059 -0.007 0.000 0.903 218 L HN 0.121 nan 8.230 nan 0.000 0.435 219 K N 0.407 120.726 120.400 -0.135 0.000 2.031 219 K HA -0.110 4.058 4.320 -0.253 0.000 0.205 219 K C 2.218 178.763 176.600 -0.092 0.000 1.049 219 K CA 1.129 57.357 56.287 -0.097 0.000 0.939 219 K CB -0.103 32.339 32.500 -0.097 0.000 0.717 219 K HN 0.213 nan 8.250 nan 0.000 0.438 220 A N 0.510 123.239 122.820 -0.152 0.000 1.978 220 A HA -0.136 4.032 4.320 -0.253 0.000 0.220 220 A C 1.598 179.216 177.584 0.058 0.000 1.170 220 A CA 1.233 53.221 52.037 -0.081 0.000 0.636 220 A CB -0.631 18.285 19.000 -0.140 0.000 0.810 220 A HN 0.358 nan 8.150 nan 0.000 0.448 221 F N -0.609 119.237 119.950 -0.173 0.000 2.811 221 F HA 0.285 4.708 4.527 -0.174 0.000 0.301 221 F C 2.010 177.627 175.800 -0.305 0.000 1.151 221 F CA -0.079 57.623 58.000 -0.496 0.000 1.412 221 F CB -1.049 37.506 39.000 -0.742 0.000 1.113 221 F HN 0.381 nan 8.300 nan 0.000 0.579 222 G N 0.394 109.211 108.800 0.029 0.000 2.155 222 G HA2 -0.315 3.492 3.960 -0.253 0.000 0.257 222 G HA3 -0.315 3.492 3.960 -0.253 0.000 0.257 222 G C 1.132 176.031 174.900 -0.002 0.000 0.983 222 G CA 0.606 45.713 45.100 0.012 0.000 0.676 222 G HN 0.446 nan 8.290 nan 0.000 0.528 223 L N -0.669 120.561 121.223 0.012 0.000 2.307 223 L HA 0.349 4.537 4.340 -0.253 0.000 0.211 223 L C 1.361 178.218 176.870 -0.022 0.000 1.099 223 L CA 1.099 55.942 54.840 0.006 0.000 0.816 223 L CB 0.057 42.163 42.059 0.078 0.000 0.952 223 L HN 0.481 nan 8.230 nan 0.000 0.455 224 V N -3.849 116.046 119.914 -0.033 0.000 3.007 224 V HA 0.523 4.491 4.120 -0.253 0.000 0.311 224 V C -1.107 174.943 176.094 -0.073 0.000 1.120 224 V CA -1.184 61.071 62.300 -0.075 0.000 0.980 224 V CB 1.968 33.750 31.823 -0.068 0.000 1.033 224 V HN 0.123 nan 8.190 nan 0.000 0.429 225 D N 1.680 122.024 120.400 -0.094 0.000 2.478 225 D HA 0.292 4.780 4.640 -0.253 0.000 0.274 225 D C 1.520 177.789 176.300 -0.052 0.000 1.234 225 D CA 0.254 54.213 54.000 -0.067 0.000 1.069 225 D CB 0.630 41.389 40.800 -0.068 0.000 1.113 225 D HN 0.876 nan 8.370 nan 0.000 0.571 226 S N -0.926 114.752 115.700 -0.037 0.000 2.440 226 S HA -0.192 4.126 4.470 -0.253 0.000 0.238 226 S C 0.863 175.456 174.600 -0.011 0.000 1.010 226 S CA 0.768 58.952 58.200 -0.026 0.000 0.972 226 S CB -0.593 62.595 63.200 -0.020 0.000 0.774 226 S HN 0.496 nan 8.310 nan 0.000 0.501 227 N N 0.940 119.639 118.700 -0.002 0.000 2.235 227 N HA 0.275 4.863 4.740 -0.253 0.000 0.209 227 N C 1.198 176.759 175.510 0.084 0.000 1.122 227 N CA 0.659 53.734 53.050 0.042 0.000 0.845 227 N CB 0.610 39.133 38.487 0.060 0.000 1.004 227 N HN 0.644 nan 8.380 nan 0.000 0.499 228 G N 1.018 109.826 108.800 0.013 0.000 2.195 228 G HA2 -0.308 3.500 3.960 -0.253 0.000 0.246 228 G HA3 -0.308 3.500 3.960 -0.253 0.000 0.246 228 G C 0.199 174.942 174.900 -0.262 0.000 0.984 228 G CA 0.035 45.149 45.100 0.023 0.000 0.633 228 G HN 0.400 nan 8.290 nan 0.000 0.525 229 K N 1.700 121.784 120.400 -0.527 0.000 2.379 229 K HA 0.438 4.606 4.320 -0.253 0.000 0.284 229 K C -2.180 174.098 176.600 -0.536 0.000 1.044 229 K CA -1.589 54.048 56.287 -1.083 0.000 0.974 229 K CB 0.838 32.980 32.500 -0.597 0.000 0.962 229 K HN 0.080 nan 8.250 nan 0.000 0.474 230 P HA -0.020 nan 4.420 nan 0.000 0.272 230 P C -0.735 176.479 177.300 -0.143 0.000 1.230 230 P CA -0.372 62.608 63.100 -0.200 0.000 0.788 230 P CB 0.934 32.565 31.700 -0.113 0.000 0.949 231 S N 0.886 116.532 115.700 -0.091 0.000 2.596 231 S HA 0.269 4.587 4.470 -0.253 0.000 0.260 231 S C 1.501 176.070 174.600 -0.052 0.000 1.336 231 S CA 0.116 58.276 58.200 -0.067 0.000 0.993 231 S CB 0.078 63.246 63.200 -0.053 0.000 0.923 231 S HN 0.486 nan 8.310 nan 0.000 0.567 232 A N 1.507 124.305 122.820 -0.037 0.000 1.940 232 A HA 0.100 4.268 4.320 -0.253 0.000 0.219 232 A C 2.386 179.960 177.584 -0.017 0.000 1.176 232 A CA 1.892 53.916 52.037 -0.021 0.000 0.631 232 A CB -1.669 17.323 19.000 -0.012 0.000 0.814 232 A HN 1.366 nan 8.150 nan 0.000 0.446 233 A N -0.779 122.022 122.820 -0.031 0.000 1.968 233 A HA 0.101 4.269 4.320 -0.253 0.000 0.217 233 A C 2.185 179.731 177.584 -0.062 0.000 1.169 233 A CA 1.502 53.516 52.037 -0.040 0.000 0.638 233 A CB -0.699 18.264 19.000 -0.062 0.000 0.812 233 A HN 0.347 nan 8.150 nan 0.000 0.446 234 V N 0.075 119.943 119.914 -0.076 0.000 2.295 234 V HA -0.277 3.691 4.120 -0.253 0.000 0.246 234 V C 2.681 178.771 176.094 -0.007 0.000 1.049 234 V CA 1.975 64.233 62.300 -0.071 0.000 1.024 234 V CB -0.645 31.140 31.823 -0.062 0.000 0.648 234 V HN 0.497 nan 8.190 nan 0.000 0.447 235 M N -0.033 119.568 119.600 0.001 0.000 2.117 235 M HA -0.126 4.202 4.480 -0.253 0.000 0.262 235 M C 2.438 178.768 176.300 0.050 0.000 1.065 235 M CA 2.225 57.544 55.300 0.031 0.000 1.114 235 M CB -1.605 31.008 32.600 0.022 0.000 1.361 235 M HN 0.402 nan 8.290 nan 0.000 0.408 236 A N 0.351 123.196 122.820 0.041 0.000 1.908 236 A HA -0.028 4.140 4.320 -0.253 0.000 0.218 236 A C 2.464 180.107 177.584 0.098 0.000 1.181 236 A CA 2.290 54.364 52.037 0.061 0.000 0.627 236 A CB -0.967 18.063 19.000 0.051 0.000 0.818 236 A HN 0.487 nan 8.150 nan 0.000 0.445 237 A N -0.210 122.677 122.820 0.112 0.000 1.933 237 A HA 0.156 4.324 4.320 -0.253 0.000 0.218 237 A C 2.499 180.205 177.584 0.203 0.000 1.175 237 A CA 2.089 54.245 52.037 0.198 0.000 0.628 237 A CB -0.995 18.138 19.000 0.222 0.000 0.814 237 A HN 1.075 nan 8.150 nan 0.000 0.444 238 A N -0.830 122.082 122.820 0.154 0.000 1.902 238 A HA -0.213 3.955 4.320 -0.253 0.000 0.217 238 A C 2.167 179.869 177.584 0.196 0.000 1.181 238 A CA 2.192 54.337 52.037 0.179 0.000 0.623 238 A CB -0.522 18.560 19.000 0.136 0.000 0.818 238 A HN 0.542 nan 8.150 nan 0.000 0.443 239 Q N -0.016 119.868 119.800 0.140 0.000 2.079 239 Q HA -0.003 4.185 4.340 -0.253 0.000 0.200 239 Q C 2.013 178.078 176.000 0.109 0.000 0.974 239 Q CA 2.206 58.076 55.803 0.111 0.000 0.840 239 Q CB -0.705 28.080 28.738 0.080 0.000 0.898 239 Q HN 0.533 nan 8.270 nan 0.000 0.430 240 A N -0.530 122.365 122.820 0.125 0.000 1.940 240 A HA -0.204 3.964 4.320 -0.253 0.000 0.219 240 A C 2.039 179.702 177.584 0.132 0.000 1.176 240 A CA 1.579 53.683 52.037 0.112 0.000 0.631 240 A CB -1.117 17.956 19.000 0.123 0.000 0.814 240 A HN 0.630 nan 8.150 nan 0.000 0.446 241 Y N 0.751 121.095 120.300 0.074 0.000 2.242 241 Y HA -0.155 4.246 4.550 -0.247 0.000 0.291 241 Y C 2.144 178.082 175.900 0.063 0.000 1.137 241 Y CA 2.071 60.215 58.100 0.073 0.000 1.181 241 Y CB -0.249 38.271 38.460 0.101 0.000 0.989 241 Y HN 0.287 nan 8.280 nan 0.000 0.527 242 K N -0.882 119.537 120.400 0.031 0.000 2.152 242 K HA -0.149 4.019 4.320 -0.253 0.000 0.206 242 K C 1.773 178.311 176.600 -0.102 0.000 1.048 242 K CA 1.903 58.158 56.287 -0.054 0.000 0.933 242 K CB -0.306 32.222 32.500 0.047 0.000 0.721 242 K HN 0.513 nan 8.250 nan 0.000 0.447 243 T N -2.243 112.273 114.554 -0.063 0.000 3.040 243 T HA 0.319 4.517 4.350 -0.253 0.000 0.250 243 T C 0.617 175.273 174.700 -0.073 0.000 1.058 243 T CA -0.295 61.772 62.100 -0.055 0.000 0.988 243 T CB 0.270 69.128 68.868 -0.016 0.000 0.993 243 T HN 0.084 nan 8.240 nan 0.000 0.519 244 A N 1.510 124.264 122.820 -0.109 0.000 2.462 244 A HA 0.722 4.889 4.320 -0.253 0.000 0.243 244 A C 0.969 178.495 177.584 -0.095 0.000 1.076 244 A CA -0.204 51.782 52.037 -0.085 0.000 0.773 244 A CB -0.300 18.662 19.000 -0.064 0.000 1.010 244 A HN 0.764 nan 8.150 nan 0.000 0.493 245 A N 0.000 122.787 122.820 -0.055 0.000 2.254 245 A HA 0.000 4.168 4.320 -0.253 0.000 0.244 245 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 245 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486