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 2zod_1_A DATA FIRST_RESID 3 DATA SEQUENCE ELLKLVRXXX XXXXXXXGDL QEILKGFNIY TDXXXXXXXX XDAGVYEHNG DATA SEQUENCE IIWVYTVDII TPVVNDPYLW GAISTANALS DVYAMGGIPV NALAISCFNN DATA SEQUENCE CELDIEIFRE VIRGALDKLR EAKTVLLGGH TIDDKEPKFG LSVAGICPEG DATA SEQUENCE KYITQSGAQV GQLLILTKPI GTGILIKGLK EGILKEEDIN EAIENMLALN DATA SEQUENCE DKARNLMLSL DATACTDVTG FGLLGHAWNI CKNSNIGARI FFEKVPYYQL DATA SEQUENCE SENLVKKKIY PKGAIENLNF VKNYLKSNLD NWKLILLSDP VTSGGLLFTI DATA SEQUENCE NKEKLEKIDE TAKELEVNYW IIGETIAENV LEVL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.568 176.600 -0.053 0.000 1.382 3 E CA 0.000 56.382 56.400 -0.031 0.000 0.976 3 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 4 L N 1.732 122.908 121.223 -0.078 0.000 1.971 4 L HA -0.075 4.290 4.340 0.042 0.000 0.215 4 L C 2.413 179.183 176.870 -0.167 0.000 1.072 4 L CA 2.160 56.911 54.840 -0.148 0.000 0.758 4 L CB -0.867 41.055 42.059 -0.228 0.000 0.889 4 L HN 0.378 nan 8.230 nan 0.000 0.433 5 L N -1.036 120.097 121.223 -0.151 0.000 2.261 5 L HA -0.256 4.109 4.340 0.042 0.000 0.216 5 L C 2.215 179.034 176.870 -0.085 0.000 1.114 5 L CA 1.144 55.907 54.840 -0.128 0.000 0.777 5 L CB -0.520 41.480 42.059 -0.098 0.000 0.910 5 L HN 0.321 nan 8.230 nan 0.000 0.440 6 K N -0.093 120.268 120.400 -0.066 0.000 2.432 6 K HA 0.018 4.363 4.320 0.042 0.000 0.196 6 K C 1.624 178.202 176.600 -0.038 0.000 1.038 6 K CA 0.517 56.778 56.287 -0.043 0.000 0.986 6 K CB 0.152 32.633 32.500 -0.032 0.000 0.782 6 K HN 0.331 nan 8.250 nan 0.000 0.485 7 L N 0.734 121.927 121.223 -0.050 0.000 2.592 7 L HA 0.079 4.444 4.340 0.042 0.000 0.227 7 L C 0.113 176.963 176.870 -0.033 0.000 1.127 7 L CA -0.086 54.735 54.840 -0.033 0.000 0.884 7 L CB 0.551 42.592 42.059 -0.030 0.000 1.065 7 L HN -0.154 nan 8.230 nan 0.000 0.457 8 V N 2.125 122.008 119.914 -0.051 0.000 2.304 8 V HA 0.247 4.392 4.120 0.042 0.000 0.262 8 V C 0.385 176.467 176.094 -0.019 0.000 1.061 8 V CA -0.924 61.352 62.300 -0.040 0.000 0.872 8 V CB -0.090 31.693 31.823 -0.066 0.000 1.077 8 V HN 0.385 nan 8.190 nan 0.000 0.480 21 D N 1.607 121.466 120.400 -0.902 0.000 2.885 21 D HA 0.276 4.941 4.640 0.042 0.000 0.234 21 D C -0.288 175.731 176.300 -0.468 0.000 1.129 21 D CA 0.280 53.698 54.000 -0.970 0.000 0.991 21 D CB -0.797 39.203 40.800 -1.333 0.000 1.137 21 D HN 0.204 nan 8.370 nan 0.000 0.459 22 L N 2.063 123.141 121.223 -0.241 0.000 2.404 22 L HA 0.252 4.617 4.340 0.042 0.000 0.272 22 L C 0.536 177.383 176.870 -0.038 0.000 0.980 22 L CA -0.530 54.242 54.840 -0.112 0.000 0.836 22 L CB 2.054 44.073 42.059 -0.067 0.000 1.238 22 L HN -0.036 nan 8.230 nan 0.000 0.408 23 Q N -0.640 119.145 119.800 -0.024 0.000 2.149 23 Q HA 0.143 4.508 4.340 0.042 0.000 0.221 23 Q C 0.553 176.568 176.000 0.026 0.000 0.807 23 Q CA -0.125 55.689 55.803 0.018 0.000 1.000 23 Q CB 0.473 29.225 28.738 0.023 0.000 1.157 23 Q HN 0.452 nan 8.270 nan 0.000 0.487 24 E N 0.793 120.998 120.200 0.008 0.000 2.396 24 E HA -0.111 4.265 4.350 0.042 0.000 0.200 24 E C 0.804 177.412 176.600 0.013 0.000 1.023 24 E CA 0.840 57.242 56.400 0.004 0.000 0.857 24 E CB -0.248 29.447 29.700 -0.009 0.000 0.775 24 E HN 0.464 nan 8.360 nan 0.000 0.525 25 I N 0.161 120.758 120.570 0.044 0.000 2.118 25 I HA -0.309 3.886 4.170 0.042 0.000 0.241 25 I C 2.046 178.279 176.117 0.193 0.000 1.070 25 I CA 1.392 62.746 61.300 0.090 0.000 1.327 25 I CB -0.552 37.545 38.000 0.161 0.000 1.034 25 I HN 0.128 nan 8.210 nan 0.000 0.405 26 L N -0.217 121.133 121.223 0.212 0.000 2.201 26 L HA -0.155 4.210 4.340 0.042 0.000 0.212 26 L C 2.493 179.468 176.870 0.175 0.000 1.105 26 L CA 0.913 55.908 54.840 0.258 0.000 0.775 26 L CB -0.766 41.377 42.059 0.141 0.000 0.913 26 L HN 0.197 nan 8.230 nan 0.000 0.440 27 K N 0.579 121.027 120.400 0.081 0.000 2.057 27 K HA -0.098 4.248 4.320 0.042 0.000 0.207 27 K C 2.072 178.672 176.600 -0.000 0.000 1.049 27 K CA 1.521 57.828 56.287 0.034 0.000 0.931 27 K CB -0.720 31.784 32.500 0.006 0.000 0.714 27 K HN 0.386 nan 8.250 nan 0.000 0.440 28 G N 0.112 108.865 108.800 -0.078 0.000 2.534 28 G HA2 -0.077 3.909 3.960 0.042 0.000 0.217 28 G HA3 -0.077 3.909 3.960 0.042 0.000 0.217 28 G C 0.366 175.131 174.900 -0.226 0.000 1.128 28 G CA -0.007 44.977 45.100 -0.193 0.000 0.784 28 G HN 0.031 nan 8.290 nan 0.000 0.542 29 F N 0.623 120.580 119.950 0.011 0.000 2.370 29 F HA 0.378 4.930 4.527 0.042 0.000 0.324 29 F C 0.355 176.165 175.800 0.017 0.000 1.116 29 F CA -1.256 56.752 58.000 0.014 0.000 1.123 29 F CB 0.896 39.905 39.000 0.015 0.000 1.238 29 F HN -0.140 nan 8.300 nan 0.000 0.536 30 N N 3.140 121.998 118.700 0.264 0.000 2.558 30 N HA 0.285 5.050 4.740 0.042 0.000 0.233 30 N C -0.568 175.024 175.510 0.137 0.000 1.038 30 N CA -0.038 53.102 53.050 0.149 0.000 0.934 30 N CB 0.636 39.193 38.487 0.116 0.000 1.175 30 N HN 0.395 nan 8.380 nan 0.000 0.512 31 I N 2.009 122.648 120.570 0.115 0.000 2.428 31 I HA 0.076 4.272 4.170 0.042 0.000 0.289 31 I C 0.481 176.655 176.117 0.095 0.000 1.019 31 I CA -0.832 60.526 61.300 0.096 0.000 1.351 31 I CB 0.435 38.480 38.000 0.074 0.000 1.412 31 I HN 0.355 nan 8.210 nan 0.000 0.513 32 Y N 5.602 125.906 120.300 0.008 0.000 2.511 32 Y HA 0.084 4.659 4.550 0.042 0.000 0.332 32 Y C 1.045 176.959 175.900 0.023 0.000 1.177 32 Y CA 0.079 58.185 58.100 0.010 0.000 1.422 32 Y CB 0.752 39.208 38.460 -0.007 0.000 1.271 32 Y HN 0.664 nan 8.280 nan 0.000 0.550 33 T N 1.144 115.265 114.554 -0.721 0.000 3.403 33 T HA 0.244 4.619 4.350 0.042 0.000 0.308 33 T C -0.393 173.993 174.700 -0.522 0.000 0.952 33 T CA -0.078 61.750 62.100 -0.455 0.000 0.970 33 T CB -1.126 67.634 68.868 -0.179 0.000 1.189 33 T HN 0.907 nan 8.240 nan 0.000 0.528 45 A N 0.443 123.289 122.820 0.043 0.000 5.584 45 A HA 0.161 4.507 4.320 0.042 0.000 0.303 45 A C 1.590 179.200 177.584 0.043 0.000 1.923 45 A CA 3.172 55.225 52.037 0.027 0.000 0.717 45 A CB -1.626 17.386 19.000 0.021 0.000 1.281 45 A HN 1.637 nan 8.150 nan 0.000 0.379 46 G N -3.517 105.317 108.800 0.058 0.000 2.141 46 G HA2 0.350 4.335 3.960 0.042 0.000 0.164 46 G HA3 0.350 4.335 3.960 0.042 0.000 0.164 46 G C 0.685 175.679 174.900 0.157 0.000 1.009 46 G CA 0.810 45.980 45.100 0.117 0.000 0.677 46 G HN 2.478 nan 8.290 nan 0.000 0.508 47 V N -2.105 117.856 119.914 0.078 0.000 2.513 47 V HA 0.895 5.040 4.120 0.042 0.000 0.299 47 V C -0.559 175.648 176.094 0.188 0.000 1.035 47 V CA -1.695 60.629 62.300 0.040 0.000 0.889 47 V CB 1.865 33.519 31.823 -0.282 0.000 0.988 47 V HN 0.836 nan 8.190 nan 0.000 0.440 48 Y N 2.340 122.729 120.300 0.149 0.000 2.386 48 Y HA 0.573 5.148 4.550 0.042 0.000 0.334 48 Y C -0.383 175.654 175.900 0.230 0.000 1.002 48 Y CA -0.634 57.582 58.100 0.194 0.000 1.068 48 Y CB 1.763 40.408 38.460 0.309 0.000 1.203 48 Y HN 0.936 nan 8.280 nan 0.000 0.443 49 E N 5.977 125.937 120.200 -0.400 0.000 2.197 49 E HA 0.207 4.583 4.350 0.042 0.000 0.281 49 E C -1.728 174.677 176.600 -0.325 0.000 0.995 49 E CA -0.112 56.155 56.400 -0.222 0.000 0.808 49 E CB 0.845 30.452 29.700 -0.155 0.000 1.093 49 E HN 0.883 nan 8.360 nan 0.000 0.394 50 H N 4.949 123.981 119.070 -0.064 0.000 3.017 50 H HA 0.165 4.747 4.556 0.042 0.000 0.340 50 H C -0.609 174.781 175.328 0.103 0.000 1.014 50 H CA -0.131 55.932 56.048 0.026 0.000 1.341 50 H CB 0.338 30.228 29.762 0.214 0.000 1.739 50 H HN 0.838 nan 8.280 nan 0.000 0.506 51 N N 3.316 121.806 118.700 -0.350 0.000 2.727 51 N HA -0.260 4.505 4.740 0.042 0.000 0.249 51 N C 0.942 176.434 175.510 -0.031 0.000 1.048 51 N CA 0.707 53.645 53.050 -0.186 0.000 0.714 51 N CB -0.810 37.597 38.487 -0.134 0.000 0.959 51 N HN 1.023 nan 8.380 nan 0.000 0.544 52 G N -0.748 108.033 108.800 -0.031 0.000 2.212 52 G HA2 -0.333 3.652 3.960 0.042 0.000 0.266 52 G HA3 -0.333 3.652 3.960 0.042 0.000 0.266 52 G C 0.199 175.106 174.900 0.013 0.000 0.978 52 G CA 0.593 45.688 45.100 -0.008 0.000 0.632 52 G HN 0.507 nan 8.290 nan 0.000 0.537 53 I N 2.132 122.739 120.570 0.061 0.000 2.353 53 I HA 0.383 4.578 4.170 0.042 0.000 0.293 53 I C 0.260 176.407 176.117 0.050 0.000 0.992 53 I CA -1.038 60.277 61.300 0.025 0.000 1.268 53 I CB 1.248 39.292 38.000 0.073 0.000 1.387 53 I HN -0.130 nan 8.210 nan 0.000 0.478 54 I N 5.560 126.095 120.570 -0.058 0.000 2.297 54 I HA 0.197 4.392 4.170 0.042 0.000 0.291 54 I C -0.529 175.535 176.117 -0.089 0.000 1.033 54 I CA -0.458 60.840 61.300 -0.005 0.000 1.253 54 I CB 0.296 38.313 38.000 0.028 0.000 1.396 54 I HN 0.525 nan 8.210 nan 0.000 0.476 55 W N 6.211 127.497 121.300 -0.023 0.000 2.516 55 W HA 0.630 5.315 4.660 0.041 0.000 0.343 55 W C -0.067 176.304 176.519 -0.246 0.000 1.094 55 W CA -0.623 56.628 57.345 -0.157 0.000 1.250 55 W CB 1.597 30.967 29.460 -0.150 0.000 1.308 55 W HN 0.313 nan 8.180 nan 0.000 0.588 56 V N 0.480 120.285 119.914 -0.183 0.000 2.709 56 V HA 0.667 4.812 4.120 0.042 0.000 0.308 56 V C -1.616 174.254 176.094 -0.373 0.000 1.062 56 V CA -1.459 60.739 62.300 -0.170 0.000 0.901 56 V CB 1.233 33.006 31.823 -0.083 0.000 1.003 56 V HN 0.548 nan 8.190 nan 0.000 0.425 57 Y N 1.505 121.850 120.300 0.075 0.000 2.536 57 Y HA 0.893 5.468 4.550 0.042 0.000 0.347 57 Y C 0.414 176.323 175.900 0.015 0.000 1.000 57 Y CA -0.537 57.586 58.100 0.039 0.000 1.051 57 Y CB 2.654 41.117 38.460 0.006 0.000 1.259 57 Y HN 0.949 nan 8.280 nan 0.000 0.468 58 T N 0.714 115.364 114.554 0.160 0.000 2.802 58 T HA 0.675 5.050 4.350 0.042 0.000 0.311 58 T C -2.299 172.434 174.700 0.055 0.000 1.405 58 T CA -0.594 61.559 62.100 0.088 0.000 1.016 58 T CB 1.557 70.456 68.868 0.052 0.000 1.352 58 T HN 0.666 nan 8.240 nan 0.000 0.498 59 V N 2.231 122.166 119.914 0.034 0.000 2.969 59 V HA 0.812 4.957 4.120 0.042 0.000 0.304 59 V C -2.168 173.929 176.094 0.005 0.000 1.192 59 V CA -0.436 61.867 62.300 0.005 0.000 0.962 59 V CB 2.245 34.063 31.823 -0.009 0.000 1.045 59 V HN 1.022 nan 8.190 nan 0.000 0.428 60 D N 4.299 124.690 120.400 -0.015 0.000 2.937 60 D HA 0.530 5.195 4.640 0.042 0.000 0.215 60 D C -1.408 174.876 176.300 -0.026 0.000 1.274 60 D CA -0.075 53.924 54.000 -0.002 0.000 0.869 60 D CB 1.840 42.651 40.800 0.019 0.000 1.675 60 D HN 0.596 nan 8.370 nan 0.000 0.538 61 I N 3.979 124.549 120.570 0.001 0.000 2.498 61 I HA 0.543 4.738 4.170 0.042 0.000 0.290 61 I C -0.063 176.112 176.117 0.097 0.000 1.032 61 I CA -0.983 60.324 61.300 0.012 0.000 1.073 61 I CB 1.893 39.897 38.000 0.008 0.000 1.251 61 I HN 0.336 nan 8.210 nan 0.000 0.426 62 I N 1.402 122.085 120.570 0.189 0.000 2.828 62 I HA 0.660 4.856 4.170 0.042 0.000 0.302 62 I C 0.110 176.505 176.117 0.463 0.000 1.101 62 I CA -0.572 60.892 61.300 0.274 0.000 1.031 62 I CB 2.313 40.481 38.000 0.280 0.000 1.231 62 I HN 0.569 nan 8.210 nan 0.000 0.427 63 T N 1.060 115.802 114.554 0.313 0.000 2.788 63 T HA 0.451 4.826 4.350 0.042 0.000 0.287 63 T C -2.573 172.151 174.700 0.040 0.000 1.007 63 T CA -1.567 60.660 62.100 0.211 0.000 1.005 63 T CB 0.422 69.326 68.868 0.059 0.000 1.012 63 T HN 0.470 nan 8.240 nan 0.000 0.530 64 P HA 0.123 nan 4.420 nan 0.000 0.264 64 P C 0.788 177.822 177.300 -0.443 0.000 1.193 64 P CA -0.242 62.109 63.100 -1.249 0.000 0.763 64 P CB 0.457 31.424 31.700 -1.222 0.000 0.810 65 V N 1.968 121.733 119.914 -0.248 0.000 3.605 65 V HA 0.244 4.389 4.120 0.042 0.000 0.284 65 V C 0.448 176.515 176.094 -0.046 0.000 1.386 65 V CA 0.182 62.453 62.300 -0.049 0.000 1.053 65 V CB -0.209 31.661 31.823 0.079 0.000 0.857 65 V HN 0.344 nan 8.190 nan 0.000 0.436 66 V N -4.060 115.805 119.914 -0.082 0.000 3.216 66 V HA 0.600 4.745 4.120 0.042 0.000 0.302 66 V C 0.350 176.399 176.094 -0.075 0.000 1.286 66 V CA -0.547 61.730 62.300 -0.039 0.000 1.048 66 V CB 1.618 33.460 31.823 0.030 0.000 1.081 66 V HN -0.020 nan 8.190 nan 0.000 0.442 67 N N 0.446 119.120 118.700 -0.044 0.000 2.457 67 N HA -0.020 4.745 4.740 0.042 0.000 0.180 67 N C 0.288 175.801 175.510 0.004 0.000 1.050 67 N CA 0.817 53.841 53.050 -0.044 0.000 0.906 67 N CB 0.130 38.598 38.487 -0.031 0.000 0.968 67 N HN 0.900 nan 8.380 nan 0.000 0.445 68 D N 1.471 121.898 120.400 0.046 0.000 2.352 68 D HA 0.092 4.757 4.640 0.042 0.000 0.245 68 D C -1.653 174.746 176.300 0.164 0.000 1.224 68 D CA -1.902 52.154 54.000 0.094 0.000 0.879 68 D CB 1.704 42.565 40.800 0.102 0.000 1.057 68 D HN -0.001 nan 8.370 nan 0.000 0.491 69 P HA -0.197 nan 4.420 nan 0.000 0.216 69 P C 1.172 178.576 177.300 0.173 0.000 1.154 69 P CA 1.068 64.303 63.100 0.227 0.000 0.865 69 P CB -0.028 31.760 31.700 0.147 0.000 0.789 70 Y N 0.233 120.548 120.300 0.026 0.000 2.114 70 Y HA -0.183 4.374 4.550 0.012 0.000 0.284 70 Y C 2.099 178.002 175.900 0.005 0.000 1.143 70 Y CA 1.535 59.620 58.100 -0.024 0.000 1.135 70 Y CB -1.008 37.437 38.460 -0.024 0.000 0.980 70 Y HN -0.222 nan 8.280 nan 0.000 0.499 71 L N -1.334 120.038 121.223 0.248 0.000 2.083 71 L HA -0.236 4.129 4.340 0.042 0.000 0.209 71 L C 2.296 179.244 176.870 0.129 0.000 1.083 71 L CA 1.520 56.461 54.840 0.169 0.000 0.752 71 L CB -0.833 41.343 42.059 0.196 0.000 0.899 71 L HN 0.486 nan 8.230 nan 0.000 0.433 72 W N 1.317 122.594 121.300 -0.039 0.000 2.358 72 W HA -0.119 4.552 4.660 0.019 0.000 0.303 72 W C 2.267 178.739 176.519 -0.078 0.000 1.208 72 W CA 1.454 58.780 57.345 -0.033 0.000 1.274 72 W CB -0.821 28.626 29.460 -0.022 0.000 1.138 72 W HN 0.053 nan 8.180 nan 0.000 0.515 73 G N 0.174 108.766 108.800 -0.346 0.000 2.418 73 G HA2 -0.181 3.805 3.960 0.042 0.000 0.217 73 G HA3 -0.181 3.805 3.960 0.042 0.000 0.217 73 G C 1.660 176.355 174.900 -0.341 0.000 1.158 73 G CA 1.724 46.438 45.100 -0.643 0.000 0.771 73 G HN 0.463 nan 8.290 nan 0.000 0.545 74 A N 0.594 123.224 122.820 -0.316 0.000 1.898 74 A HA 0.135 4.480 4.320 0.042 0.000 0.216 74 A C 2.393 179.950 177.584 -0.046 0.000 1.181 74 A CA 1.099 53.014 52.037 -0.202 0.000 0.620 74 A CB -0.292 18.559 19.000 -0.248 0.000 0.819 74 A HN 0.367 nan 8.150 nan 0.000 0.442 75 I N -0.807 119.768 120.570 0.008 0.000 2.252 75 I HA -0.197 3.998 4.170 0.042 0.000 0.245 75 I C 2.818 178.990 176.117 0.092 0.000 1.102 75 I CA 1.449 62.797 61.300 0.081 0.000 1.385 75 I CB -0.260 37.824 38.000 0.141 0.000 1.064 75 I HN 0.405 nan 8.210 nan 0.000 0.414 76 S N 0.168 115.915 115.700 0.078 0.000 2.383 76 S HA -0.197 4.299 4.470 0.042 0.000 0.229 76 S C 2.063 176.711 174.600 0.080 0.000 1.030 76 S CA 2.274 60.531 58.200 0.095 0.000 1.002 76 S CB -0.315 62.930 63.200 0.076 0.000 0.829 76 S HN 0.426 nan 8.310 nan 0.000 0.467 77 T N 2.004 116.603 114.554 0.075 0.000 2.674 77 T HA 0.015 4.391 4.350 0.042 0.000 0.265 77 T C 2.107 176.849 174.700 0.071 0.000 1.039 77 T CA 1.388 63.528 62.100 0.067 0.000 1.150 77 T CB -0.792 68.105 68.868 0.050 0.000 0.864 77 T HN 0.536 nan 8.240 nan 0.000 0.427 78 A N 1.802 124.671 122.820 0.082 0.000 1.908 78 A HA -0.187 4.158 4.320 0.042 0.000 0.218 78 A C 2.143 179.802 177.584 0.125 0.000 1.181 78 A CA 2.183 54.291 52.037 0.119 0.000 0.627 78 A CB -0.970 18.093 19.000 0.106 0.000 0.818 78 A HN 0.548 nan 8.150 nan 0.000 0.445 79 N N 0.044 118.805 118.700 0.102 0.000 2.120 79 N HA -0.088 4.677 4.740 0.042 0.000 0.188 79 N C 1.721 177.277 175.510 0.075 0.000 1.024 79 N CA 1.974 55.081 53.050 0.094 0.000 0.852 79 N CB -0.335 38.209 38.487 0.095 0.000 1.003 79 N HN 0.361 nan 8.380 nan 0.000 0.424 80 A N 0.333 123.184 122.820 0.052 0.000 1.898 80 A HA -0.013 4.333 4.320 0.042 0.000 0.216 80 A C 2.241 179.830 177.584 0.009 0.000 1.181 80 A CA 0.925 52.974 52.037 0.021 0.000 0.620 80 A CB -0.729 18.263 19.000 -0.014 0.000 0.819 80 A HN 0.367 nan 8.150 nan 0.000 0.442 81 L N -0.723 120.510 121.223 0.018 0.000 2.141 81 L HA -0.137 4.228 4.340 0.042 0.000 0.209 81 L C 2.817 179.657 176.870 -0.050 0.000 1.094 81 L CA 1.171 55.969 54.840 -0.070 0.000 0.763 81 L CB -0.521 41.533 42.059 -0.007 0.000 0.908 81 L HN 0.490 nan 8.230 nan 0.000 0.437 82 S N 0.359 116.152 115.700 0.154 0.000 2.381 82 S HA -0.299 4.197 4.470 0.042 0.000 0.230 82 S C 1.608 176.296 174.600 0.146 0.000 1.052 82 S CA 2.193 60.538 58.200 0.243 0.000 1.068 82 S CB -0.240 63.060 63.200 0.167 0.000 0.918 82 S HN 0.433 nan 8.310 nan 0.000 0.448 83 D N -0.061 120.379 120.400 0.068 0.000 2.133 83 D HA -0.085 4.580 4.640 0.042 0.000 0.195 83 D C 1.939 178.252 176.300 0.022 0.000 0.997 83 D CA 1.239 55.271 54.000 0.055 0.000 0.840 83 D CB -0.310 40.519 40.800 0.047 0.000 0.947 83 D HN 0.302 nan 8.370 nan 0.000 0.452 84 V N 0.009 119.881 119.914 -0.070 0.000 2.307 84 V HA -0.257 3.888 4.120 0.042 0.000 0.245 84 V C 1.856 177.896 176.094 -0.090 0.000 1.045 84 V CA 1.413 63.629 62.300 -0.139 0.000 1.024 84 V CB -0.640 31.009 31.823 -0.289 0.000 0.651 84 V HN 0.239 nan 8.190 nan 0.000 0.449 85 Y N 0.757 121.067 120.300 0.016 0.000 2.181 85 Y HA -0.120 4.454 4.550 0.041 0.000 0.288 85 Y C 2.536 178.442 175.900 0.010 0.000 1.146 85 Y CA 1.006 59.111 58.100 0.008 0.000 1.164 85 Y CB -1.187 37.283 38.460 0.017 0.000 0.982 85 Y HN 0.195 nan 8.280 nan 0.000 0.515 86 A N -0.864 122.068 122.820 0.187 0.000 2.070 86 A HA -0.188 4.157 4.320 0.042 0.000 0.220 86 A C 1.996 179.638 177.584 0.096 0.000 1.159 86 A CA 1.630 53.745 52.037 0.129 0.000 0.656 86 A CB -0.665 18.410 19.000 0.126 0.000 0.800 86 A HN 0.416 nan 8.150 nan 0.000 0.453 87 M N -1.436 118.216 119.600 0.086 0.000 2.495 87 M HA 0.246 4.751 4.480 0.042 0.000 0.237 87 M C 1.240 177.590 176.300 0.082 0.000 1.131 87 M CA 0.963 56.316 55.300 0.088 0.000 1.032 87 M CB 0.238 32.879 32.600 0.068 0.000 1.513 87 M HN 0.658 nan 8.290 nan 0.000 0.488 88 G N -0.688 108.148 108.800 0.059 0.000 2.159 88 G HA2 -0.188 3.798 3.960 0.042 0.000 0.256 88 G HA3 -0.188 3.798 3.960 0.042 0.000 0.256 88 G C 0.430 175.349 174.900 0.031 0.000 0.977 88 G CA -0.096 45.024 45.100 0.033 0.000 0.652 88 G HN 0.742 nan 8.290 nan 0.000 0.531 89 G N -0.870 107.943 108.800 0.023 0.000 2.502 89 G HA2 0.649 4.635 3.960 0.042 0.000 0.305 89 G HA3 0.649 4.635 3.960 0.042 0.000 0.305 89 G C -0.187 174.688 174.900 -0.041 0.000 1.190 89 G CA -0.917 44.163 45.100 -0.033 0.000 0.933 89 G HN 0.600 nan 8.290 nan 0.000 0.503 90 I N 1.554 122.070 120.570 -0.091 0.000 2.355 90 I HA 0.240 4.435 4.170 0.042 0.000 0.288 90 I C -2.214 173.815 176.117 -0.146 0.000 0.999 90 I CA -1.995 59.258 61.300 -0.078 0.000 1.163 90 I CB 2.588 40.550 38.000 -0.063 0.000 1.316 90 I HN 0.196 nan 8.210 nan 0.000 0.454 91 P HA 0.062 nan 4.420 nan 0.000 0.268 91 P C 0.299 177.553 177.300 -0.076 0.000 1.204 91 P CA 0.028 63.023 63.100 -0.175 0.000 0.768 91 P CB 1.311 32.864 31.700 -0.244 0.000 0.842 92 V N 1.587 121.485 119.914 -0.027 0.000 2.996 92 V HA 0.140 4.286 4.120 0.042 0.000 0.235 92 V C 0.436 176.565 176.094 0.059 0.000 1.205 92 V CA 1.103 63.417 62.300 0.023 0.000 1.225 92 V CB -0.166 31.689 31.823 0.052 0.000 0.995 92 V HN 0.674 nan 8.190 nan 0.000 0.484 93 N N -0.316 118.432 118.700 0.079 0.000 2.853 93 N HA 0.760 5.526 4.740 0.042 0.000 0.258 93 N C -0.913 174.628 175.510 0.051 0.000 1.444 93 N CA 0.111 53.202 53.050 0.068 0.000 0.837 93 N CB 2.074 40.614 38.487 0.089 0.000 1.489 93 N HN 0.270 nan 8.380 nan 0.000 0.529 94 A N -0.482 122.362 122.820 0.039 0.000 2.599 94 A HA 0.746 5.091 4.320 0.042 0.000 0.290 94 A C -1.987 175.613 177.584 0.027 0.000 1.101 94 A CA -0.759 51.295 52.037 0.027 0.000 0.674 94 A CB 1.054 20.059 19.000 0.009 0.000 1.277 94 A HN 0.573 nan 8.150 nan 0.000 0.419 95 L N 0.654 121.889 121.223 0.019 0.000 2.385 95 L HA 0.716 5.082 4.340 0.042 0.000 0.273 95 L C 0.357 177.224 176.870 -0.005 0.000 0.990 95 L CA -0.827 54.035 54.840 0.037 0.000 0.821 95 L CB 2.045 44.151 42.059 0.078 0.000 1.279 95 L HN 0.943 nan 8.230 nan 0.000 0.412 96 A N 4.526 127.349 122.820 0.005 0.000 2.331 96 A HA 0.751 5.096 4.320 0.042 0.000 0.283 96 A C -0.496 177.045 177.584 -0.072 0.000 1.142 96 A CA -0.238 51.752 52.037 -0.079 0.000 0.812 96 A CB 0.217 19.267 19.000 0.083 0.000 1.074 96 A HN 0.647 nan 8.150 nan 0.000 0.497 97 I N 2.672 123.074 120.570 -0.280 0.000 2.410 97 I HA 0.327 4.522 4.170 0.042 0.000 0.286 97 I C 0.063 176.084 176.117 -0.160 0.000 1.009 97 I CA -0.165 61.052 61.300 -0.138 0.000 1.111 97 I CB 1.960 39.877 38.000 -0.138 0.000 1.262 97 I HN 0.651 nan 8.210 nan 0.000 0.443 98 S N 4.855 120.627 115.700 0.120 0.000 2.502 98 S HA 0.728 5.223 4.470 0.042 0.000 0.304 98 S C -0.786 173.987 174.600 0.289 0.000 1.097 98 S CA -0.662 57.728 58.200 0.318 0.000 1.045 98 S CB 1.459 65.004 63.200 0.574 0.000 1.019 98 S HN 0.598 nan 8.310 nan 0.000 0.481 99 C N 3.590 123.095 119.300 0.342 0.000 2.441 99 C HA 0.969 5.455 4.460 0.042 0.000 0.318 99 C C -0.707 174.543 174.990 0.433 0.000 1.222 99 C CA -0.879 58.296 59.018 0.261 0.000 1.474 99 C CB -0.601 27.233 27.740 0.156 0.000 2.125 99 C HN 0.984 nan 8.230 nan 0.000 0.479 100 F N 0.186 120.157 119.950 0.034 0.000 2.770 100 F HA 0.518 5.072 4.527 0.045 0.000 0.313 100 F C -1.153 174.652 175.800 0.008 0.000 1.154 100 F CA -1.087 56.937 58.000 0.040 0.000 0.923 100 F CB 0.731 39.753 39.000 0.037 0.000 1.301 100 F HN 0.405 nan 8.300 nan 0.000 0.449 101 N N 1.664 120.437 118.700 0.121 0.000 2.458 101 N HA 0.184 4.949 4.740 0.042 0.000 0.270 101 N C -0.799 174.739 175.510 0.047 0.000 1.102 101 N CA -0.093 52.965 53.050 0.013 0.000 0.967 101 N CB 0.615 39.134 38.487 0.054 0.000 1.078 101 N HN 0.644 nan 8.380 nan 0.000 0.471 102 N N 2.697 121.357 118.700 -0.067 0.000 3.259 102 N HA 0.088 4.853 4.740 0.042 0.000 0.308 102 N C 0.182 175.710 175.510 0.031 0.000 1.334 102 N CA 0.024 53.069 53.050 -0.010 0.000 1.202 102 N CB -0.465 37.966 38.487 -0.094 0.000 1.485 102 N HN 0.583 nan 8.380 nan 0.000 0.549 103 C N -3.184 116.153 119.300 0.062 0.000 4.051 103 C HA 0.284 4.769 4.460 0.042 0.000 0.358 103 C C 0.716 175.738 174.990 0.054 0.000 2.963 103 C CA -0.663 58.384 59.018 0.047 0.000 1.549 103 C CB -0.634 27.120 27.740 0.024 0.000 2.653 103 C HN 0.351 nan 8.230 nan 0.000 0.333 104 E N 0.631 120.880 120.200 0.081 0.000 2.614 104 E HA 0.369 4.744 4.350 0.042 0.000 0.201 104 E C -0.047 176.605 176.600 0.086 0.000 0.889 104 E CA 0.041 56.484 56.400 0.072 0.000 1.564 104 E CB 0.746 30.485 29.700 0.066 0.000 1.623 104 E HN 0.527 nan 8.360 nan 0.000 0.898 105 L N 2.489 123.793 121.223 0.136 0.000 2.322 105 L HA 0.385 4.750 4.340 0.042 0.000 0.269 105 L C -0.378 176.558 176.870 0.110 0.000 1.012 105 L CA -0.937 53.972 54.840 0.116 0.000 0.815 105 L CB 1.313 43.448 42.059 0.127 0.000 1.295 105 L HN 0.095 nan 8.230 nan 0.000 0.438 106 D N 0.612 121.044 120.400 0.054 0.000 2.621 106 D HA 0.250 4.916 4.640 0.042 0.000 0.255 106 D C 0.773 177.093 176.300 0.033 0.000 1.122 106 D CA -0.572 53.464 54.000 0.059 0.000 1.096 106 D CB 1.659 42.492 40.800 0.054 0.000 1.282 106 D HN 0.146 nan 8.370 nan 0.000 0.619 107 I N -0.007 120.606 120.570 0.072 0.000 2.500 107 I HA -0.121 4.075 4.170 0.042 0.000 0.252 107 I C 2.316 178.491 176.117 0.095 0.000 1.142 107 I CA 0.928 62.300 61.300 0.119 0.000 1.451 107 I CB -1.119 36.956 38.000 0.126 0.000 1.093 107 I HN 0.639 nan 8.210 nan 0.000 0.430 108 E N 1.642 121.875 120.200 0.056 0.000 2.085 108 E HA -0.249 4.126 4.350 0.042 0.000 0.194 108 E C 2.232 178.847 176.600 0.025 0.000 0.994 108 E CA 1.913 58.332 56.400 0.031 0.000 0.801 108 E CB -0.038 29.678 29.700 0.026 0.000 0.743 108 E HN 0.549 nan 8.360 nan 0.000 0.453 109 I N -1.300 119.295 120.570 0.041 0.000 2.353 109 I HA -0.091 4.104 4.170 0.042 0.000 0.248 109 I C 2.266 178.416 176.117 0.055 0.000 1.119 109 I CA 1.150 62.480 61.300 0.050 0.000 1.417 109 I CB -0.765 37.271 38.000 0.060 0.000 1.078 109 I HN 0.087 nan 8.210 nan 0.000 0.421 110 F N 1.853 121.716 119.950 -0.145 0.000 2.186 110 F HA -0.139 4.413 4.527 0.042 0.000 0.299 110 F C 2.764 178.461 175.800 -0.172 0.000 1.090 110 F CA 1.498 59.364 58.000 -0.222 0.000 1.307 110 F CB -0.137 38.659 39.000 -0.340 0.000 1.019 110 F HN -0.035 nan 8.300 nan 0.000 0.489 111 R N 0.474 120.825 120.500 -0.247 0.000 2.096 111 R HA -0.168 4.197 4.340 0.042 0.000 0.235 111 R C 2.059 178.206 176.300 -0.255 0.000 1.127 111 R CA 1.677 57.591 56.100 -0.311 0.000 0.968 111 R CB -0.292 29.932 30.300 -0.127 0.000 0.861 111 R HN 0.266 nan 8.270 nan 0.000 0.440 112 E N 0.099 120.212 120.200 -0.144 0.000 2.107 112 E HA -0.112 4.263 4.350 0.042 0.000 0.191 112 E C 2.053 178.552 176.600 -0.168 0.000 0.982 112 E CA 1.058 57.422 56.400 -0.060 0.000 0.809 112 E CB -0.045 29.674 29.700 0.032 0.000 0.756 112 E HN 0.202 nan 8.360 nan 0.000 0.459 113 V N 1.936 121.673 119.914 -0.295 0.000 2.287 113 V HA -0.254 3.891 4.120 0.042 0.000 0.248 113 V C 2.402 178.063 176.094 -0.721 0.000 1.053 113 V CA 1.250 63.219 62.300 -0.551 0.000 1.027 113 V CB -0.398 30.999 31.823 -0.710 0.000 0.646 113 V HN 0.225 nan 8.190 nan 0.000 0.447 114 I N -0.030 120.132 120.570 -0.679 0.000 2.286 114 I HA -0.215 3.980 4.170 0.042 0.000 0.248 114 I C 2.588 178.506 176.117 -0.332 0.000 1.115 114 I CA 1.653 62.638 61.300 -0.525 0.000 1.392 114 I CB -1.191 36.484 38.000 -0.542 0.000 1.065 114 I HN 0.344 nan 8.210 nan 0.000 0.418 115 R N 0.875 121.223 120.500 -0.254 0.000 2.081 115 R HA -0.148 4.218 4.340 0.042 0.000 0.235 115 R C 2.401 178.578 176.300 -0.205 0.000 1.131 115 R CA 1.760 57.799 56.100 -0.101 0.000 0.960 115 R CB -0.495 29.853 30.300 0.079 0.000 0.856 115 R HN 0.385 nan 8.270 nan 0.000 0.436 116 G N -0.268 108.184 108.800 -0.579 0.000 2.402 116 G HA2 -0.242 3.743 3.960 0.042 0.000 0.216 116 G HA3 -0.242 3.743 3.960 0.042 0.000 0.216 116 G C 1.497 176.085 174.900 -0.520 0.000 1.162 116 G CA 0.690 45.118 45.100 -1.121 0.000 0.777 116 G HN 0.480 nan 8.290 nan 0.000 0.539 117 A N 0.761 123.345 122.820 -0.392 0.000 1.877 117 A HA 0.050 4.396 4.320 0.042 0.000 0.216 117 A C 2.446 179.970 177.584 -0.100 0.000 1.186 117 A CA 1.368 53.296 52.037 -0.182 0.000 0.620 117 A CB -0.515 18.431 19.000 -0.090 0.000 0.822 117 A HN 0.343 nan 8.150 nan 0.000 0.443 118 L N -0.521 120.638 121.223 -0.107 0.000 2.042 118 L HA -0.215 4.151 4.340 0.042 0.000 0.210 118 L C 2.139 178.992 176.870 -0.029 0.000 1.076 118 L CA 1.543 56.353 54.840 -0.050 0.000 0.749 118 L CB -0.736 41.293 42.059 -0.049 0.000 0.893 118 L HN 0.328 nan 8.230 nan 0.000 0.432 119 D N -0.100 120.277 120.400 -0.037 0.000 2.117 119 D HA -0.186 4.479 4.640 0.042 0.000 0.197 119 D C 2.128 178.433 176.300 0.009 0.000 0.987 119 D CA 1.088 55.096 54.000 0.014 0.000 0.829 119 D CB -0.029 40.821 40.800 0.083 0.000 0.961 119 D HN 0.039 nan 8.370 nan 0.000 0.460 120 K N 0.714 121.098 120.400 -0.027 0.000 2.097 120 K HA 0.017 4.363 4.320 0.042 0.000 0.205 120 K C 2.119 178.735 176.600 0.028 0.000 1.050 120 K CA 0.640 56.929 56.287 0.003 0.000 0.938 120 K CB -0.472 32.017 32.500 -0.018 0.000 0.718 120 K HN 0.120 nan 8.250 nan 0.000 0.442 121 L N 0.118 121.351 121.223 0.016 0.000 2.093 121 L HA -0.087 4.278 4.340 0.042 0.000 0.208 121 L C 2.692 179.581 176.870 0.032 0.000 1.085 121 L CA 1.428 56.285 54.840 0.028 0.000 0.755 121 L CB -0.394 41.677 42.059 0.019 0.000 0.904 121 L HN 0.236 nan 8.230 nan 0.000 0.435 122 R N 0.550 121.065 120.500 0.025 0.000 2.081 122 R HA -0.228 4.137 4.340 0.042 0.000 0.235 122 R C 2.197 178.519 176.300 0.036 0.000 1.131 122 R CA 1.797 57.913 56.100 0.027 0.000 0.960 122 R CB -0.190 30.125 30.300 0.024 0.000 0.856 122 R HN 0.359 nan 8.270 nan 0.000 0.436 123 E N -0.218 120.007 120.200 0.041 0.000 2.110 123 E HA -0.168 4.207 4.350 0.042 0.000 0.193 123 E C 1.181 177.818 176.600 0.060 0.000 0.988 123 E CA 1.229 57.657 56.400 0.047 0.000 0.804 123 E CB -0.044 29.686 29.700 0.049 0.000 0.745 123 E HN 0.515 nan 8.360 nan 0.000 0.458 124 A N 0.576 123.441 122.820 0.076 0.000 2.251 124 A HA 0.070 4.415 4.320 0.042 0.000 0.209 124 A C 0.396 178.028 177.584 0.080 0.000 1.187 124 A CA 0.162 52.266 52.037 0.112 0.000 0.823 124 A CB -0.118 18.971 19.000 0.149 0.000 0.846 124 A HN 0.242 nan 8.150 nan 0.000 0.486 125 K N 0.232 120.664 120.400 0.053 0.000 3.071 125 K HA -0.137 4.208 4.320 0.042 0.000 0.262 125 K C -0.770 175.849 176.600 0.031 0.000 0.977 125 K CA 1.063 57.373 56.287 0.038 0.000 0.721 125 K CB -2.225 30.296 32.500 0.035 0.000 1.293 125 K HN 0.465 nan 8.250 nan 0.000 0.475 126 T N 0.519 115.091 114.554 0.030 0.000 2.779 126 T HA 0.373 4.748 4.350 0.042 0.000 0.280 126 T C 0.083 174.798 174.700 0.025 0.000 0.987 126 T CA -0.724 61.389 62.100 0.022 0.000 0.966 126 T CB 1.898 70.773 68.868 0.012 0.000 0.933 126 T HN -0.007 nan 8.240 nan 0.000 0.442 127 V N 4.634 124.566 119.914 0.029 0.000 2.408 127 V HA 0.254 4.399 4.120 0.042 0.000 0.267 127 V C 0.179 176.291 176.094 0.029 0.000 1.047 127 V CA -0.770 61.548 62.300 0.029 0.000 0.937 127 V CB 0.850 32.694 31.823 0.035 0.000 0.999 127 V HN 0.665 nan 8.190 nan 0.000 0.472 128 L N 6.186 127.422 121.223 0.023 0.000 2.361 128 L HA 0.279 4.644 4.340 0.042 0.000 0.278 128 L C 0.717 177.600 176.870 0.020 0.000 1.113 128 L CA 0.682 55.536 54.840 0.022 0.000 0.849 128 L CB 0.478 42.549 42.059 0.020 0.000 1.155 128 L HN 0.592 nan 8.230 nan 0.000 0.452 129 L N 5.034 126.271 121.223 0.023 0.000 2.585 129 L HA 0.482 4.847 4.340 0.042 0.000 0.226 129 L C 0.955 177.829 176.870 0.008 0.000 1.113 129 L CA 0.369 55.220 54.840 0.019 0.000 0.876 129 L CB -0.350 41.724 42.059 0.025 0.000 1.072 129 L HN 0.870 nan 8.230 nan 0.000 0.468 130 G N -1.026 107.777 108.800 0.005 0.000 2.327 130 G HA2 0.440 4.425 3.960 0.042 0.000 0.291 130 G HA3 0.440 4.425 3.960 0.042 0.000 0.291 130 G C -1.504 173.383 174.900 -0.022 0.000 1.290 130 G CA -0.094 44.990 45.100 -0.027 0.000 0.857 130 G HN 0.065 nan 8.290 nan 0.000 0.520 131 G N -1.335 107.401 108.800 -0.107 0.000 2.673 131 G HA2 0.677 4.663 3.960 0.042 0.000 0.292 131 G HA3 0.677 4.663 3.960 0.042 0.000 0.292 131 G C -1.869 172.884 174.900 -0.246 0.000 1.450 131 G CA -0.619 44.455 45.100 -0.043 0.000 0.837 131 G HN 0.762 nan 8.290 nan 0.000 0.505 132 H N -0.059 119.047 119.070 0.060 0.000 2.679 132 H HA 0.529 5.110 4.556 0.041 0.000 0.360 132 H C -0.806 174.562 175.328 0.066 0.000 1.105 132 H CA -0.359 55.717 56.048 0.046 0.000 1.196 132 H CB 2.530 32.296 29.762 0.007 0.000 1.636 132 H HN 0.398 nan 8.280 nan 0.000 0.531 133 T N 4.194 118.837 114.554 0.147 0.000 2.758 133 T HA 0.392 4.767 4.350 0.042 0.000 0.285 133 T C 0.239 174.949 174.700 0.016 0.000 0.981 133 T CA -0.503 61.653 62.100 0.092 0.000 0.965 133 T CB 0.691 69.596 68.868 0.063 0.000 0.927 133 T HN 0.412 nan 8.240 nan 0.000 0.448 134 I N 2.695 123.256 120.570 -0.015 0.000 2.509 134 I HA 0.391 4.586 4.170 0.042 0.000 0.293 134 I C -0.423 175.606 176.117 -0.146 0.000 1.020 134 I CA -0.870 60.394 61.300 -0.060 0.000 1.088 134 I CB 1.503 39.491 38.000 -0.020 0.000 1.267 134 I HN 0.497 nan 8.210 nan 0.000 0.430 135 D N 5.466 125.763 120.400 -0.173 0.000 2.424 135 D HA 0.096 4.761 4.640 0.042 0.000 0.244 135 D C -1.196 175.030 176.300 -0.123 0.000 1.134 135 D CA 0.812 54.682 54.000 -0.216 0.000 0.881 135 D CB 1.048 41.747 40.800 -0.168 0.000 1.191 135 D HN 0.697 nan 8.370 nan 0.000 0.445 136 D N 1.240 121.573 120.400 -0.112 0.000 2.803 136 D HA 0.059 4.725 4.640 0.042 0.000 0.218 136 D C 0.435 176.731 176.300 -0.007 0.000 1.245 136 D CA -0.626 53.357 54.000 -0.028 0.000 0.821 136 D CB 1.328 42.144 40.800 0.026 0.000 1.626 136 D HN 0.141 nan 8.370 nan 0.000 0.487 137 K N 1.678 122.082 120.400 0.007 0.000 2.211 137 K HA 0.010 4.355 4.320 0.042 0.000 0.203 137 K C 0.066 176.690 176.600 0.040 0.000 1.050 137 K CA 1.191 57.488 56.287 0.016 0.000 0.945 137 K CB 0.140 32.648 32.500 0.013 0.000 0.732 137 K HN 0.450 nan 8.250 nan 0.000 0.451 138 E N 0.017 120.252 120.200 0.059 0.000 2.238 138 E HA 0.323 4.698 4.350 0.042 0.000 0.267 138 E C -2.629 174.053 176.600 0.137 0.000 0.887 138 E CA -3.271 53.175 56.400 0.076 0.000 0.769 138 E CB 1.667 31.404 29.700 0.061 0.000 1.187 138 E HN -0.098 nan 8.360 nan 0.000 0.416 139 P HA 0.124 nan 4.420 nan 0.000 0.271 139 P C -1.393 176.132 177.300 0.375 0.000 1.220 139 P CA 0.168 63.432 63.100 0.274 0.000 0.768 139 P CB 0.538 32.318 31.700 0.133 0.000 0.848 140 K N 2.496 123.226 120.400 0.549 0.000 2.542 140 K HA 0.599 4.944 4.320 0.042 0.000 0.259 140 K C -1.621 175.298 176.600 0.533 0.000 0.932 140 K CA -0.598 56.031 56.287 0.570 0.000 0.820 140 K CB 2.135 34.817 32.500 0.304 0.000 1.345 140 K HN 0.296 nan 8.250 nan 0.000 0.432 141 F N 0.319 120.399 119.950 0.216 0.000 2.608 141 F HA 0.712 5.265 4.527 0.043 0.000 0.309 141 F C -0.527 175.210 175.800 -0.105 0.000 1.103 141 F CA -0.030 57.888 58.000 -0.135 0.000 0.954 141 F CB 2.230 40.784 39.000 -0.742 0.000 1.267 141 F HN 0.641 nan 8.300 nan 0.000 0.444 142 G N 3.864 112.022 108.800 -1.070 0.000 2.490 142 G HA2 0.594 4.579 3.960 0.042 0.000 0.308 142 G HA3 0.594 4.579 3.960 0.042 0.000 0.308 142 G C -2.460 172.030 174.900 -0.684 0.000 1.286 142 G CA -0.848 43.866 45.100 -0.643 0.000 0.825 142 G HN 0.767 nan 8.290 nan 0.000 0.479 143 L N 0.156 121.189 121.223 -0.317 0.000 2.415 143 L HA 0.674 5.040 4.340 0.042 0.000 0.256 143 L C -0.019 176.791 176.870 -0.101 0.000 1.010 143 L CA -1.059 53.658 54.840 -0.205 0.000 0.826 143 L CB 2.603 44.583 42.059 -0.131 0.000 1.405 143 L HN 0.761 nan 8.230 nan 0.000 0.410 144 S N 0.530 116.195 115.700 -0.059 0.000 2.475 144 S HA 0.872 5.367 4.470 0.042 0.000 0.298 144 S C -0.703 173.904 174.600 0.011 0.000 1.119 144 S CA -0.676 57.514 58.200 -0.016 0.000 1.085 144 S CB 1.913 65.104 63.200 -0.016 0.000 1.028 144 S HN 0.287 nan 8.310 nan 0.000 0.489 145 V N 1.167 121.104 119.914 0.038 0.000 2.876 145 V HA 0.892 5.037 4.120 0.042 0.000 0.312 145 V C -0.151 175.992 176.094 0.082 0.000 1.085 145 V CA -0.829 61.493 62.300 0.036 0.000 0.945 145 V CB 1.856 33.669 31.823 -0.018 0.000 1.017 145 V HN 1.241 nan 8.190 nan 0.000 0.428 146 A N 1.972 124.836 122.820 0.074 0.000 2.343 146 A HA 0.981 5.326 4.320 0.042 0.000 0.316 146 A C -0.025 177.589 177.584 0.051 0.000 1.104 146 A CA 0.018 52.085 52.037 0.050 0.000 0.768 146 A CB 1.630 20.732 19.000 0.170 0.000 1.213 146 A HN 1.286 nan 8.150 nan 0.000 0.456 147 G N 0.315 109.088 108.800 -0.045 0.000 2.733 147 G HA2 0.674 4.659 3.960 0.042 0.000 0.288 147 G HA3 0.674 4.659 3.960 0.042 0.000 0.288 147 G C -1.210 173.534 174.900 -0.261 0.000 1.373 147 G CA -0.635 44.391 45.100 -0.122 0.000 0.895 147 G HN 0.696 nan 8.290 nan 0.000 0.479 148 I N -0.661 119.690 120.570 -0.365 0.000 2.608 148 I HA 0.329 4.524 4.170 0.042 0.000 0.295 148 I C -0.663 175.299 176.117 -0.258 0.000 1.049 148 I CA -0.728 60.278 61.300 -0.491 0.000 1.063 148 I CB 2.571 40.166 38.000 -0.675 0.000 1.248 148 I HN 0.305 nan 8.210 nan 0.000 0.424 149 C N 6.100 125.283 119.300 -0.194 0.000 2.239 149 C HA 0.383 4.868 4.460 0.042 0.000 0.325 149 C C -2.183 172.756 174.990 -0.084 0.000 1.231 149 C CA -1.374 57.597 59.018 -0.078 0.000 1.652 149 C CB -0.019 27.741 27.740 0.033 0.000 2.284 149 C HN 0.413 nan 8.230 nan 0.000 0.499 150 P HA 0.087 nan 4.420 nan 0.000 0.266 150 P C 0.389 177.656 177.300 -0.054 0.000 1.195 150 P CA 0.865 63.920 63.100 -0.074 0.000 0.768 150 P CB 0.365 32.027 31.700 -0.063 0.000 0.838 151 E N 1.923 122.092 120.200 -0.052 0.000 2.883 151 E HA -0.268 4.107 4.350 0.042 0.000 0.271 151 E C 1.101 177.681 176.600 -0.033 0.000 1.049 151 E CA 1.415 57.790 56.400 -0.043 0.000 0.817 151 E CB -2.185 27.488 29.700 -0.045 0.000 1.407 151 E HN 0.975 nan 8.360 nan 0.000 0.434 152 G N 0.251 109.039 108.800 -0.019 0.000 2.200 152 G HA2 -0.408 3.577 3.960 0.042 0.000 0.267 152 G HA3 -0.408 3.577 3.960 0.042 0.000 0.267 152 G C 0.365 175.291 174.900 0.043 0.000 0.993 152 G CA 1.083 46.204 45.100 0.035 0.000 0.701 152 G HN 0.266 nan 8.290 nan 0.000 0.524 153 K N 0.870 121.257 120.400 -0.022 0.000 2.262 153 K HA 0.515 4.860 4.320 0.042 0.000 0.288 153 K C 0.122 176.703 176.600 -0.031 0.000 1.090 153 K CA -0.809 55.423 56.287 -0.092 0.000 0.918 153 K CB -0.453 31.993 32.500 -0.089 0.000 1.139 153 K HN 0.515 nan 8.250 nan 0.000 0.462 154 Y N 2.869 123.148 120.300 -0.035 0.000 2.509 154 Y HA 0.674 5.249 4.550 0.041 0.000 0.341 154 Y C -0.570 175.318 175.900 -0.019 0.000 1.038 154 Y CA -1.600 56.483 58.100 -0.027 0.000 1.089 154 Y CB 0.945 39.395 38.460 -0.017 0.000 1.241 154 Y HN 0.079 nan 8.280 nan 0.000 0.468 155 I N 3.125 123.784 120.570 0.148 0.000 2.493 155 I HA 0.445 4.640 4.170 0.042 0.000 0.298 155 I C 0.359 176.583 176.117 0.177 0.000 0.998 155 I CA -0.498 60.847 61.300 0.075 0.000 1.137 155 I CB 1.759 39.773 38.000 0.022 0.000 1.310 155 I HN 1.010 nan 8.210 nan 0.000 0.445 156 T N 1.809 116.446 114.554 0.139 0.000 2.804 156 T HA 0.429 4.804 4.350 0.042 0.000 0.272 156 T C 0.352 175.102 174.700 0.083 0.000 0.986 156 T CA -0.536 61.648 62.100 0.139 0.000 0.999 156 T CB 1.704 70.667 68.868 0.158 0.000 1.307 156 T HN 0.562 nan 8.240 nan 0.000 0.586 157 Q N 0.031 119.868 119.800 0.062 0.000 2.282 157 Q HA 0.203 4.568 4.340 0.042 0.000 0.206 157 Q C 1.424 177.420 176.000 -0.008 0.000 0.878 157 Q CA 0.193 56.016 55.803 0.033 0.000 0.944 157 Q CB 0.559 29.312 28.738 0.025 0.000 1.100 157 Q HN 0.773 nan 8.270 nan 0.000 0.509 158 S N -1.429 114.270 115.700 -0.001 0.000 2.554 158 S HA 0.174 4.670 4.470 0.042 0.000 0.226 158 S C 1.376 175.963 174.600 -0.021 0.000 0.980 158 S CA 0.005 58.189 58.200 -0.027 0.000 0.939 158 S CB 0.684 63.870 63.200 -0.023 0.000 0.832 158 S HN 0.298 nan 8.310 nan 0.000 0.486 159 G N 0.771 109.567 108.800 -0.007 0.000 3.042 159 G HA2 0.546 4.532 3.960 0.042 0.000 0.212 159 G HA3 0.546 4.532 3.960 0.042 0.000 0.212 159 G C 0.479 175.372 174.900 -0.011 0.000 1.166 159 G CA 0.132 45.225 45.100 -0.012 0.000 0.767 159 G HN 0.723 nan 8.290 nan 0.000 0.546 160 A N -0.242 122.571 122.820 -0.012 0.000 2.332 160 A HA 0.712 5.057 4.320 0.042 0.000 0.258 160 A C 0.101 177.675 177.584 -0.017 0.000 1.087 160 A CA -0.063 51.970 52.037 -0.007 0.000 0.802 160 A CB 0.619 19.616 19.000 -0.005 0.000 1.042 160 A HN 0.369 nan 8.150 nan 0.000 0.489 161 Q N -0.349 119.446 119.800 -0.008 0.000 2.484 161 Q HA 0.501 4.867 4.340 0.042 0.000 0.285 161 Q C -0.993 175.005 176.000 -0.003 0.000 1.097 161 Q CA -1.093 54.704 55.803 -0.010 0.000 0.802 161 Q CB 2.075 30.810 28.738 -0.006 0.000 1.444 161 Q HN 0.546 nan 8.270 nan 0.000 0.429 162 V N 0.821 120.733 119.914 -0.002 0.000 2.901 162 V HA 0.165 4.310 4.120 0.042 0.000 0.307 162 V C 1.212 177.315 176.094 0.014 0.000 1.084 162 V CA 1.820 64.124 62.300 0.006 0.000 1.184 162 V CB 0.486 32.313 31.823 0.007 0.000 0.941 162 V HN 1.093 nan 8.190 nan 0.000 0.493 163 G N 3.021 111.835 108.800 0.022 0.000 2.136 163 G HA2 -0.207 3.778 3.960 0.042 0.000 0.242 163 G HA3 -0.207 3.778 3.960 0.042 0.000 0.242 163 G C -0.018 174.901 174.900 0.031 0.000 0.989 163 G CA 0.233 45.350 45.100 0.029 0.000 0.682 163 G HN 0.708 nan 8.290 nan 0.000 0.522 164 Q N -0.731 119.087 119.800 0.030 0.000 2.257 164 Q HA 0.726 5.091 4.340 0.042 0.000 0.262 164 Q C 0.411 176.435 176.000 0.039 0.000 0.997 164 Q CA -0.869 54.954 55.803 0.033 0.000 0.873 164 Q CB 1.702 30.459 28.738 0.032 0.000 1.312 164 Q HN 0.345 nan 8.270 nan 0.000 0.450 165 L N 1.808 123.054 121.223 0.038 0.000 2.350 165 L HA 0.334 4.699 4.340 0.042 0.000 0.275 165 L C -0.416 176.458 176.870 0.006 0.000 1.099 165 L CA -0.486 54.376 54.840 0.036 0.000 0.808 165 L CB 0.374 42.453 42.059 0.035 0.000 1.149 165 L HN 0.365 nan 8.230 nan 0.000 0.442 166 L N 4.520 125.749 121.223 0.009 0.000 2.257 166 L HA 0.398 4.763 4.340 0.042 0.000 0.290 166 L C -0.363 176.453 176.870 -0.089 0.000 1.044 166 L CA -0.356 54.464 54.840 -0.033 0.000 0.810 166 L CB 0.980 43.047 42.059 0.014 0.000 1.193 166 L HN 0.390 nan 8.230 nan 0.000 0.425 167 I N 4.781 125.170 120.570 -0.302 0.000 2.441 167 I HA 0.415 4.610 4.170 0.042 0.000 0.295 167 I C -0.346 175.565 176.117 -0.343 0.000 0.994 167 I CA -0.683 60.378 61.300 -0.399 0.000 1.144 167 I CB 1.818 39.276 38.000 -0.904 0.000 1.314 167 I HN 0.347 nan 8.210 nan 0.000 0.445 168 L N 5.543 126.752 121.223 -0.024 0.000 2.362 168 L HA 0.550 4.916 4.340 0.042 0.000 0.271 168 L C 0.864 177.919 176.870 0.309 0.000 1.002 168 L CA 0.011 54.912 54.840 0.102 0.000 0.818 168 L CB 1.992 44.107 42.059 0.094 0.000 1.298 168 L HN 0.751 nan 8.230 nan 0.000 0.420 169 T N -0.671 114.066 114.554 0.305 0.000 3.054 169 T HA 0.410 4.785 4.350 0.042 0.000 0.255 169 T C 0.430 175.396 174.700 0.443 0.000 1.035 169 T CA 0.017 62.357 62.100 0.400 0.000 0.941 169 T CB -0.064 68.993 68.868 0.316 0.000 1.026 169 T HN 0.501 nan 8.240 nan 0.000 0.533 170 K N 1.339 121.903 120.400 0.274 0.000 2.527 170 K HA 0.531 4.876 4.320 0.042 0.000 0.260 170 K C -3.218 173.283 176.600 -0.165 0.000 0.937 170 K CA -2.226 54.142 56.287 0.135 0.000 0.826 170 K CB 2.417 34.998 32.500 0.134 0.000 1.359 170 K HN -0.094 nan 8.250 nan 0.000 0.434 171 P HA 0.156 nan 4.420 nan 0.000 0.272 171 P C -0.538 176.623 177.300 -0.232 0.000 1.240 171 P CA -0.382 62.382 63.100 -0.560 0.000 0.791 171 P CB 0.409 31.562 31.700 -0.911 0.000 0.978 172 I N -3.744 116.724 120.570 -0.170 0.000 3.100 172 I HA 0.818 5.014 4.170 0.042 0.000 0.312 172 I C 0.875 177.087 176.117 0.159 0.000 1.063 172 I CA -0.775 60.545 61.300 0.034 0.000 1.031 172 I CB 1.311 39.329 38.000 0.029 0.000 1.243 172 I HN 0.600 nan 8.210 nan 0.000 0.483 173 G N 0.889 109.819 108.800 0.217 0.000 2.192 173 G HA2 -0.279 3.706 3.960 0.042 0.000 0.193 173 G HA3 -0.279 3.706 3.960 0.042 0.000 0.193 173 G C 0.795 175.856 174.900 0.269 0.000 0.999 173 G CA 0.467 45.732 45.100 0.276 0.000 0.659 173 G HN 1.084 nan 8.290 nan 0.000 0.503 174 T N -1.372 113.325 114.554 0.238 0.000 2.788 174 T HA 0.101 4.476 4.350 0.042 0.000 0.268 174 T C 2.540 177.296 174.700 0.092 0.000 1.044 174 T CA 2.044 64.214 62.100 0.118 0.000 1.139 174 T CB -0.744 68.190 68.868 0.110 0.000 0.867 174 T HN 1.255 nan 8.240 nan 0.000 0.454 175 G N 1.500 110.368 108.800 0.113 0.000 2.442 175 G HA2 -0.110 3.875 3.960 0.042 0.000 0.219 175 G HA3 -0.110 3.875 3.960 0.042 0.000 0.219 175 G C 1.553 176.515 174.900 0.104 0.000 1.141 175 G CA 0.908 46.069 45.100 0.102 0.000 0.763 175 G HN 0.587 nan 8.290 nan 0.000 0.554 176 I N 0.297 120.942 120.570 0.125 0.000 2.252 176 I HA -0.087 4.108 4.170 0.042 0.000 0.245 176 I C 2.653 178.823 176.117 0.087 0.000 1.102 176 I CA 0.572 61.951 61.300 0.132 0.000 1.385 176 I CB -0.136 37.961 38.000 0.161 0.000 1.064 176 I HN 0.136 nan 8.210 nan 0.000 0.414 177 L N 0.205 121.468 121.223 0.066 0.000 2.056 177 L HA -0.187 4.178 4.340 0.042 0.000 0.207 177 L C 2.504 179.378 176.870 0.008 0.000 1.078 177 L CA 1.395 56.247 54.840 0.019 0.000 0.749 177 L CB -0.519 41.514 42.059 -0.043 0.000 0.901 177 L HN 0.201 nan 8.230 nan 0.000 0.433 178 I N 0.110 120.689 120.570 0.015 0.000 2.286 178 I HA -0.283 3.913 4.170 0.042 0.000 0.248 178 I C 2.674 178.795 176.117 0.007 0.000 1.115 178 I CA 1.069 62.374 61.300 0.008 0.000 1.392 178 I CB -0.215 37.796 38.000 0.020 0.000 1.065 178 I HN 0.188 nan 8.210 nan 0.000 0.418 179 K N 1.619 122.033 120.400 0.024 0.000 2.057 179 K HA -0.103 4.243 4.320 0.042 0.000 0.207 179 K C 1.997 178.597 176.600 0.001 0.000 1.049 179 K CA 1.738 58.034 56.287 0.016 0.000 0.931 179 K CB -0.936 31.586 32.500 0.036 0.000 0.714 179 K HN 0.274 nan 8.250 nan 0.000 0.440 180 G N 0.795 109.600 108.800 0.008 0.000 2.442 180 G HA2 -0.215 3.770 3.960 0.042 0.000 0.219 180 G HA3 -0.215 3.770 3.960 0.042 0.000 0.219 180 G C 1.542 176.437 174.900 -0.009 0.000 1.141 180 G CA 0.979 46.079 45.100 0.000 0.000 0.763 180 G HN 0.301 nan 8.290 nan 0.000 0.554 181 L N -0.178 121.038 121.223 -0.012 0.000 2.046 181 L HA -0.061 4.305 4.340 0.042 0.000 0.208 181 L C 3.003 179.859 176.870 -0.024 0.000 1.077 181 L CA 1.309 56.138 54.840 -0.019 0.000 0.747 181 L CB -0.279 41.767 42.059 -0.023 0.000 0.896 181 L HN 0.206 nan 8.230 nan 0.000 0.432 182 K N -0.314 120.071 120.400 -0.025 0.000 2.097 182 K HA -0.146 4.200 4.320 0.042 0.000 0.206 182 K C 1.739 178.322 176.600 -0.027 0.000 1.049 182 K CA 0.974 57.243 56.287 -0.030 0.000 0.933 182 K CB -0.008 32.475 32.500 -0.029 0.000 0.717 182 K HN 0.201 nan 8.250 nan 0.000 0.442 183 E N -0.392 119.793 120.200 -0.025 0.000 2.502 183 E HA -0.006 4.369 4.350 0.042 0.000 0.194 183 E C 1.074 177.661 176.600 -0.022 0.000 1.062 183 E CA 0.615 57.000 56.400 -0.026 0.000 0.867 183 E CB 0.243 29.925 29.700 -0.030 0.000 0.888 183 E HN 0.499 nan 8.360 nan 0.000 0.510 184 G N 1.498 110.286 108.800 -0.020 0.000 2.155 184 G HA2 -0.315 3.671 3.960 0.042 0.000 0.257 184 G HA3 -0.315 3.671 3.960 0.042 0.000 0.257 184 G C 0.992 175.884 174.900 -0.015 0.000 0.983 184 G CA 0.615 45.705 45.100 -0.017 0.000 0.676 184 G HN 0.399 nan 8.290 nan 0.000 0.528 185 I N -1.253 119.308 120.570 -0.015 0.000 2.716 185 I HA 0.173 4.369 4.170 0.042 0.000 0.259 185 I C 0.949 177.061 176.117 -0.008 0.000 1.172 185 I CA 0.653 61.946 61.300 -0.012 0.000 1.478 185 I CB -0.072 37.921 38.000 -0.012 0.000 1.104 185 I HN 0.096 nan 8.210 nan 0.000 0.439 186 L N -0.091 121.128 121.223 -0.008 0.000 2.323 186 L HA 0.447 4.812 4.340 0.042 0.000 0.265 186 L C -0.412 176.452 176.870 -0.010 0.000 1.012 186 L CA -0.450 54.386 54.840 -0.007 0.000 0.820 186 L CB 1.715 43.770 42.059 -0.006 0.000 1.334 186 L HN -0.111 nan 8.230 nan 0.000 0.427 187 K N 0.480 120.875 120.400 -0.009 0.000 2.267 187 K HA 0.382 4.727 4.320 0.042 0.000 0.246 187 K C 0.375 176.968 176.600 -0.010 0.000 0.954 187 K CA -0.756 55.525 56.287 -0.009 0.000 0.824 187 K CB 2.084 34.580 32.500 -0.006 0.000 1.167 187 K HN 0.494 nan 8.250 nan 0.000 0.431 188 E N 1.761 121.956 120.200 -0.009 0.000 2.097 188 E HA -0.275 4.101 4.350 0.042 0.000 0.196 188 E C 1.368 177.964 176.600 -0.007 0.000 1.000 188 E CA 1.858 58.254 56.400 -0.007 0.000 0.804 188 E CB 0.183 29.883 29.700 0.001 0.000 0.740 188 E HN 0.649 nan 8.360 nan 0.000 0.454 189 E N 0.357 120.555 120.200 -0.003 0.000 2.331 189 E HA -0.216 4.159 4.350 0.042 0.000 0.199 189 E C 0.923 177.522 176.600 -0.001 0.000 1.008 189 E CA 1.171 57.571 56.400 -0.000 0.000 0.843 189 E CB -0.054 29.647 29.700 0.001 0.000 0.761 189 E HN 0.239 nan 8.360 nan 0.000 0.507 190 D N 1.362 121.758 120.400 -0.006 0.000 2.349 190 D HA 0.040 4.706 4.640 0.042 0.000 0.215 190 D C 1.510 177.800 176.300 -0.017 0.000 1.016 190 D CA 0.589 54.586 54.000 -0.005 0.000 0.870 190 D CB 0.267 41.065 40.800 -0.003 0.000 0.917 190 D HN 0.531 nan 8.370 nan 0.000 0.524 191 I N -2.690 117.859 120.570 -0.036 0.000 3.326 191 I HA 0.270 4.465 4.170 0.042 0.000 0.336 191 I C 0.672 176.746 176.117 -0.072 0.000 1.543 191 I CA -0.460 60.791 61.300 -0.083 0.000 1.013 191 I CB 0.269 38.197 38.000 -0.120 0.000 1.468 191 I HN -0.363 nan 8.210 nan 0.000 0.515 192 N N 2.291 120.976 118.700 -0.024 0.000 2.149 192 N HA -0.232 4.534 4.740 0.042 0.000 0.188 192 N C 1.565 177.080 175.510 0.009 0.000 1.019 192 N CA 1.653 54.703 53.050 -0.000 0.000 0.857 192 N CB 0.050 38.547 38.487 0.016 0.000 0.997 192 N HN 0.678 nan 8.380 nan 0.000 0.426 193 E N 0.808 121.018 120.200 0.017 0.000 2.051 193 E HA -0.102 4.273 4.350 0.042 0.000 0.192 193 E C 1.861 178.494 176.600 0.054 0.000 0.991 193 E CA 1.101 57.550 56.400 0.083 0.000 0.799 193 E CB -0.005 29.796 29.700 0.169 0.000 0.748 193 E HN 0.321 nan 8.360 nan 0.000 0.449 194 A N 0.903 123.595 122.820 -0.212 0.000 1.930 194 A HA -0.139 4.207 4.320 0.042 0.000 0.217 194 A C 2.151 179.680 177.584 -0.091 0.000 1.175 194 A CA 1.121 52.917 52.037 -0.401 0.000 0.627 194 A CB -0.549 17.950 19.000 -0.835 0.000 0.815 194 A HN 0.326 nan 8.150 nan 0.000 0.443 195 I N -0.347 120.189 120.570 -0.056 0.000 2.226 195 I HA -0.208 3.987 4.170 0.042 0.000 0.245 195 I C 2.392 178.541 176.117 0.053 0.000 1.100 195 I CA 1.182 62.489 61.300 0.012 0.000 1.374 195 I CB -0.316 37.696 38.000 0.019 0.000 1.057 195 I HN 0.283 nan 8.210 nan 0.000 0.413 196 E N 0.788 121.024 120.200 0.060 0.000 2.110 196 E HA -0.181 4.195 4.350 0.042 0.000 0.193 196 E C 1.842 178.502 176.600 0.100 0.000 0.988 196 E CA 1.020 57.468 56.400 0.080 0.000 0.804 196 E CB -0.494 29.255 29.700 0.082 0.000 0.745 196 E HN 0.497 nan 8.360 nan 0.000 0.458 197 N N 0.305 119.082 118.700 0.127 0.000 2.188 197 N HA -0.039 4.726 4.740 0.042 0.000 0.184 197 N C 1.858 177.447 175.510 0.133 0.000 1.018 197 N CA 0.806 53.950 53.050 0.158 0.000 0.858 197 N CB -0.168 38.468 38.487 0.249 0.000 0.989 197 N HN 0.236 nan 8.380 nan 0.000 0.426 198 M N 0.086 119.754 119.600 0.113 0.000 2.319 198 M HA -0.002 4.503 4.480 0.042 0.000 0.265 198 M C 1.681 178.039 176.300 0.098 0.000 1.068 198 M CA 0.862 56.226 55.300 0.106 0.000 1.118 198 M CB -0.061 32.595 32.600 0.094 0.000 1.395 198 M HN 0.048 nan 8.290 nan 0.000 0.435 199 L N -0.170 121.107 121.223 0.090 0.000 2.313 199 L HA 0.101 4.466 4.340 0.042 0.000 0.214 199 L C 1.232 178.147 176.870 0.076 0.000 1.119 199 L CA -0.501 54.387 54.840 0.081 0.000 0.809 199 L CB -0.420 41.689 42.059 0.082 0.000 0.933 199 L HN 0.122 nan 8.230 nan 0.000 0.449 200 A N 0.887 123.754 122.820 0.078 0.000 2.488 200 A HA 0.338 4.683 4.320 0.042 0.000 0.249 200 A C 0.015 177.627 177.584 0.047 0.000 1.083 200 A CA -0.286 51.788 52.037 0.061 0.000 0.768 200 A CB -0.062 18.979 19.000 0.067 0.000 1.017 200 A HN 0.163 nan 8.150 nan 0.000 0.496 201 L N 2.220 123.451 121.223 0.013 0.000 2.439 201 L HA 0.122 4.487 4.340 0.042 0.000 0.269 201 L C 0.768 177.516 176.870 -0.204 0.000 1.179 201 L CA -0.468 54.348 54.840 -0.040 0.000 0.828 201 L CB 0.407 42.437 42.059 -0.049 0.000 1.106 201 L HN 0.685 nan 8.230 nan 0.000 0.467 202 N N 1.204 119.691 118.700 -0.355 0.000 2.362 202 N HA -0.072 4.693 4.740 0.042 0.000 0.211 202 N C 0.835 175.888 175.510 -0.762 0.000 1.170 202 N CA 0.081 52.913 53.050 -0.363 0.000 0.828 202 N CB -0.102 38.351 38.487 -0.057 0.000 1.034 202 N HN 0.605 nan 8.380 nan 0.000 0.475 203 D N 0.253 120.022 120.400 -1.051 0.000 2.117 203 D HA -0.165 4.500 4.640 0.042 0.000 0.198 203 D C 1.304 177.429 176.300 -0.291 0.000 0.982 203 D CA 1.176 54.708 54.000 -0.781 0.000 0.828 203 D CB -0.045 40.468 40.800 -0.479 0.000 0.967 203 D HN 0.140 nan 8.370 nan 0.000 0.464 204 K N 0.530 120.809 120.400 -0.201 0.000 2.097 204 K HA 0.068 4.413 4.320 0.042 0.000 0.205 204 K C 2.369 178.925 176.600 -0.072 0.000 1.050 204 K CA 1.135 57.363 56.287 -0.098 0.000 0.938 204 K CB -0.152 32.314 32.500 -0.056 0.000 0.718 204 K HN 0.174 nan 8.250 nan 0.000 0.442 205 A N 1.771 124.552 122.820 -0.065 0.000 1.933 205 A HA -0.198 4.147 4.320 0.042 0.000 0.218 205 A C 2.094 179.640 177.584 -0.064 0.000 1.175 205 A CA 1.417 53.459 52.037 0.007 0.000 0.628 205 A CB -0.476 18.567 19.000 0.072 0.000 0.814 205 A HN 0.237 nan 8.150 nan 0.000 0.444 206 R N -0.118 120.323 120.500 -0.099 0.000 2.081 206 R HA -0.167 4.198 4.340 0.042 0.000 0.235 206 R C 1.583 177.809 176.300 -0.124 0.000 1.131 206 R CA 1.792 57.837 56.100 -0.091 0.000 0.960 206 R CB -0.410 29.894 30.300 0.007 0.000 0.856 206 R HN 0.514 nan 8.270 nan 0.000 0.436 207 N N 1.240 119.883 118.700 -0.096 0.000 2.120 207 N HA -0.191 4.574 4.740 0.042 0.000 0.188 207 N C 1.748 177.191 175.510 -0.111 0.000 1.024 207 N CA 1.059 54.057 53.050 -0.087 0.000 0.852 207 N CB -0.432 38.017 38.487 -0.062 0.000 1.003 207 N HN 0.199 nan 8.380 nan 0.000 0.424 208 L N 0.961 122.119 121.223 -0.110 0.000 2.017 208 L HA -0.024 4.341 4.340 0.042 0.000 0.208 208 L C 2.226 178.958 176.870 -0.230 0.000 1.073 208 L CA 1.500 56.278 54.840 -0.104 0.000 0.745 208 L CB -0.670 41.383 42.059 -0.010 0.000 0.894 208 L HN 0.120 nan 8.230 nan 0.000 0.432 209 M N -0.889 118.417 119.600 -0.490 0.000 2.082 209 M HA -0.251 4.254 4.480 0.042 0.000 0.258 209 M C 2.250 178.281 176.300 -0.447 0.000 1.069 209 M CA 2.108 56.837 55.300 -0.952 0.000 1.102 209 M CB -0.591 31.338 32.600 -1.118 0.000 1.336 209 M HN 0.400 nan 8.290 nan 0.000 0.404 210 L N -0.877 120.180 121.223 -0.277 0.000 2.093 210 L HA -0.165 4.200 4.340 0.042 0.000 0.208 210 L C 2.635 179.428 176.870 -0.128 0.000 1.085 210 L CA 1.301 56.040 54.840 -0.168 0.000 0.755 210 L CB -0.753 41.235 42.059 -0.118 0.000 0.904 210 L HN 0.375 nan 8.230 nan 0.000 0.435 211 S N 0.102 115.729 115.700 -0.121 0.000 2.399 211 S HA -0.063 4.432 4.470 0.042 0.000 0.231 211 S C 1.693 176.248 174.600 -0.075 0.000 1.022 211 S CA 0.902 59.050 58.200 -0.086 0.000 0.983 211 S CB -0.088 63.067 63.200 -0.076 0.000 0.803 211 S HN 0.358 nan 8.310 nan 0.000 0.480 212 L N 1.205 122.377 121.223 -0.085 0.000 2.611 212 L HA 0.204 4.569 4.340 0.042 0.000 0.229 212 L C -0.066 176.783 176.870 -0.035 0.000 1.137 212 L CA 0.037 54.851 54.840 -0.042 0.000 0.901 212 L CB -0.307 41.760 42.059 0.012 0.000 1.098 212 L HN 0.182 nan 8.230 nan 0.000 0.456 213 D N 0.861 121.223 120.400 -0.064 0.000 2.708 213 D HA -0.176 4.489 4.640 0.042 0.000 0.236 213 D C 0.718 176.996 176.300 -0.036 0.000 1.146 213 D CA 0.833 54.799 54.000 -0.056 0.000 0.662 213 D CB -0.602 40.174 40.800 -0.040 0.000 1.059 213 D HN 0.403 nan 8.370 nan 0.000 0.428 214 A N 0.448 123.237 122.820 -0.052 0.000 2.587 214 A HA 0.186 4.531 4.320 0.042 0.000 0.233 214 A C 1.754 179.345 177.584 0.013 0.000 1.049 214 A CA 1.109 53.158 52.037 0.020 0.000 0.754 214 A CB 0.336 19.297 19.000 -0.064 0.000 0.977 214 A HN 0.389 nan 8.150 nan 0.000 0.509 215 T N -0.991 113.594 114.554 0.051 0.000 3.057 215 T HA 0.512 4.887 4.350 0.042 0.000 0.254 215 T C 0.474 175.191 174.700 0.029 0.000 1.094 215 T CA 0.805 62.919 62.100 0.023 0.000 1.088 215 T CB -0.172 68.709 68.868 0.022 0.000 0.934 215 T HN 2.000 nan 8.240 nan 0.000 0.497 216 A N -0.730 122.132 122.820 0.069 0.000 2.605 216 A HA 0.682 5.028 4.320 0.042 0.000 0.294 216 A C -1.230 176.435 177.584 0.135 0.000 1.062 216 A CA -0.814 51.268 52.037 0.075 0.000 0.682 216 A CB 1.320 20.353 19.000 0.055 0.000 1.278 216 A HN 0.584 nan 8.150 nan 0.000 0.410 217 C N 0.096 119.471 119.300 0.126 0.000 3.239 217 C HA 0.953 5.439 4.460 0.042 0.000 0.329 217 C C -0.506 174.573 174.990 0.147 0.000 1.252 217 C CA 0.700 59.822 59.018 0.173 0.000 1.323 217 C CB 1.158 28.976 27.740 0.131 0.000 1.663 217 C HN 1.817 nan 8.230 nan 0.000 0.487 218 T N 2.129 116.784 114.554 0.168 0.000 2.840 218 T HA 0.573 4.949 4.350 0.042 0.000 0.317 218 T C -1.796 172.980 174.700 0.126 0.000 1.401 218 T CA -0.259 61.929 62.100 0.147 0.000 1.028 218 T CB 1.462 70.433 68.868 0.172 0.000 1.317 218 T HN 0.934 nan 8.240 nan 0.000 0.495 219 D N 1.014 121.456 120.400 0.070 0.000 2.387 219 D HA 0.521 5.186 4.640 0.042 0.000 0.255 219 D C -0.407 175.788 176.300 -0.175 0.000 1.081 219 D CA -0.600 53.411 54.000 0.018 0.000 0.994 219 D CB 0.848 41.671 40.800 0.039 0.000 1.127 219 D HN 0.324 nan 8.370 nan 0.000 0.513 220 V N 0.704 120.514 119.914 -0.174 0.000 2.328 220 V HA 0.482 4.628 4.120 0.042 0.000 0.278 220 V C 0.747 176.676 176.094 -0.275 0.000 1.021 220 V CA -0.044 62.059 62.300 -0.328 0.000 0.838 220 V CB 0.335 32.139 31.823 -0.031 0.000 0.999 220 V HN 0.971 nan 8.190 nan 0.000 0.447 221 T N 1.573 115.846 114.554 -0.469 0.000 2.442 221 T HA 0.365 4.740 4.350 0.042 0.000 0.196 221 T C 1.685 176.499 174.700 0.190 0.000 0.744 221 T CA 0.415 62.493 62.100 -0.037 0.000 1.320 221 T CB 0.470 69.321 68.868 -0.028 0.000 1.899 221 T HN 0.529 nan 8.240 nan 0.000 0.464 222 G N 0.206 109.060 108.800 0.090 0.000 2.499 222 G HA2 -0.067 3.919 3.960 0.042 0.000 0.221 222 G HA3 -0.067 3.919 3.960 0.042 0.000 0.221 222 G C 0.860 175.714 174.900 -0.077 0.000 1.109 222 G CA 0.599 45.660 45.100 -0.064 0.000 0.749 222 G HN 0.495 nan 8.290 nan 0.000 0.568 223 F N 1.076 121.213 119.950 0.312 0.000 2.797 223 F HA 0.386 4.940 4.527 0.046 0.000 0.302 223 F C 1.725 177.598 175.800 0.122 0.000 1.130 223 F CA 0.006 58.036 58.000 0.049 0.000 1.387 223 F CB -0.178 38.602 39.000 -0.366 0.000 1.107 223 F HN 0.349 nan 8.300 nan 0.000 0.577 224 G N 0.402 109.448 108.800 0.411 0.000 2.781 224 G HA2 -0.249 3.737 3.960 0.042 0.000 0.683 224 G HA3 -0.249 3.737 3.960 0.042 0.000 0.683 224 G C 0.362 175.486 174.900 0.374 0.000 1.390 224 G CA -0.308 44.985 45.100 0.322 0.000 0.850 224 G HN 0.227 nan 8.290 nan 0.000 0.557 225 L N 0.454 121.821 121.223 0.241 0.000 2.012 225 L HA 0.025 4.390 4.340 0.042 0.000 0.210 225 L C 2.866 179.859 176.870 0.205 0.000 1.073 225 L CA 2.746 57.711 54.840 0.209 0.000 0.748 225 L CB -0.651 41.478 42.059 0.117 0.000 0.891 225 L HN 0.646 nan 8.230 nan 0.000 0.431 226 L N -1.063 120.259 121.223 0.164 0.000 2.046 226 L HA -0.115 4.250 4.340 0.042 0.000 0.208 226 L C 2.542 179.526 176.870 0.190 0.000 1.077 226 L CA 1.223 56.154 54.840 0.152 0.000 0.747 226 L CB -1.543 40.578 42.059 0.102 0.000 0.896 226 L HN 0.466 nan 8.230 nan 0.000 0.432 227 G N -1.097 107.805 108.800 0.171 0.000 2.418 227 G HA2 -0.227 3.758 3.960 0.042 0.000 0.217 227 G HA3 -0.227 3.758 3.960 0.042 0.000 0.217 227 G C 1.398 176.306 174.900 0.014 0.000 1.158 227 G CA 0.419 45.574 45.100 0.092 0.000 0.771 227 G HN 0.383 nan 8.290 nan 0.000 0.545 228 H N 0.553 119.756 119.070 0.222 0.000 2.428 228 H HA 0.119 4.701 4.556 0.044 0.000 0.296 228 H C 2.890 178.297 175.328 0.132 0.000 1.062 228 H CA 0.972 57.128 56.048 0.179 0.000 1.350 228 H CB -0.137 29.738 29.762 0.189 0.000 1.403 228 H HN 0.404 nan 8.280 nan 0.000 0.533 229 A N 1.342 124.304 122.820 0.237 0.000 1.930 229 A HA -0.160 4.185 4.320 0.042 0.000 0.217 229 A C 2.273 179.946 177.584 0.148 0.000 1.175 229 A CA 0.835 52.975 52.037 0.171 0.000 0.627 229 A CB -1.085 18.013 19.000 0.163 0.000 0.815 229 A HN 0.618 nan 8.150 nan 0.000 0.443 230 W N 1.080 122.373 121.300 -0.012 0.000 2.425 230 W HA -0.157 4.527 4.660 0.040 0.000 0.277 230 W C 1.628 178.077 176.519 -0.117 0.000 1.231 230 W CA 1.419 58.710 57.345 -0.089 0.000 1.248 230 W CB -0.288 29.104 29.460 -0.114 0.000 1.117 230 W HN 0.546 nan 8.180 nan 0.000 0.568 231 N N 0.583 119.213 118.700 -0.117 0.000 2.104 231 N HA -0.224 4.541 4.740 0.042 0.000 0.190 231 N C 1.786 177.158 175.510 -0.231 0.000 1.024 231 N CA 1.860 54.797 53.050 -0.189 0.000 0.853 231 N CB -0.346 38.124 38.487 -0.029 0.000 1.008 231 N HN 0.112 nan 8.380 nan 0.000 0.424 232 I N 0.439 120.923 120.570 -0.144 0.000 2.252 232 I HA -0.281 3.914 4.170 0.042 0.000 0.245 232 I C 2.185 178.151 176.117 -0.252 0.000 1.102 232 I CA 0.691 61.915 61.300 -0.126 0.000 1.385 232 I CB -0.234 37.749 38.000 -0.028 0.000 1.064 232 I HN 0.319 nan 8.210 nan 0.000 0.414 233 C N 0.711 119.781 119.300 -0.384 0.000 2.436 233 C HA -0.196 4.289 4.460 0.042 0.000 0.277 233 C C 2.864 177.390 174.990 -0.774 0.000 1.241 233 C CA 1.036 59.721 59.018 -0.555 0.000 1.721 233 C CB -0.983 26.339 27.740 -0.698 0.000 2.043 233 C HN 0.469 nan 8.230 nan 0.000 0.472 234 K N 1.027 120.738 120.400 -1.148 0.000 2.009 234 K HA -0.182 4.163 4.320 0.042 0.000 0.210 234 K C 1.697 178.033 176.600 -0.440 0.000 1.049 234 K CA 1.881 57.628 56.287 -0.899 0.000 0.929 234 K CB -0.298 31.669 32.500 -0.889 0.000 0.714 234 K HN 0.444 nan 8.250 nan 0.000 0.440 235 N N 0.174 118.672 118.700 -0.338 0.000 2.396 235 N HA -0.052 4.713 4.740 0.042 0.000 0.180 235 N C 1.075 176.496 175.510 -0.148 0.000 1.028 235 N CA 0.918 53.854 53.050 -0.190 0.000 0.893 235 N CB 0.194 38.604 38.487 -0.129 0.000 0.967 235 N HN 0.125 nan 8.380 nan 0.000 0.440 236 S N 0.151 115.746 115.700 -0.176 0.000 2.540 236 S HA 0.133 4.628 4.470 0.042 0.000 0.218 236 S C 0.070 174.594 174.600 -0.125 0.000 0.977 236 S CA -0.440 57.687 58.200 -0.122 0.000 0.918 236 S CB 0.100 63.239 63.200 -0.101 0.000 0.806 236 S HN 0.366 nan 8.310 nan 0.000 0.496 237 N N 1.398 119.995 118.700 -0.172 0.000 2.754 237 N HA -0.159 4.607 4.740 0.042 0.000 0.248 237 N C -0.265 175.174 175.510 -0.119 0.000 1.093 237 N CA 0.865 53.829 53.050 -0.142 0.000 0.699 237 N CB -1.325 37.112 38.487 -0.084 0.000 1.016 237 N HN 0.624 nan 8.380 nan 0.000 0.552 238 I N -5.149 115.326 120.570 -0.159 0.000 3.580 238 I HA 0.908 5.104 4.170 0.042 0.000 0.296 238 I C 0.725 176.784 176.117 -0.097 0.000 1.146 238 I CA -1.054 60.190 61.300 -0.093 0.000 1.051 238 I CB 1.355 39.317 38.000 -0.064 0.000 1.364 238 I HN -0.078 nan 8.210 nan 0.000 0.482 239 G N -0.167 108.630 108.800 -0.006 0.000 3.013 239 G HA2 0.845 4.831 3.960 0.042 0.000 0.278 239 G HA3 0.845 4.831 3.960 0.042 0.000 0.278 239 G C -1.721 173.214 174.900 0.059 0.000 1.353 239 G CA -0.555 44.595 45.100 0.084 0.000 1.043 239 G HN 1.096 nan 8.290 nan 0.000 0.523 240 A N -0.425 122.452 122.820 0.095 0.000 2.574 240 A HA 0.797 5.143 4.320 0.042 0.000 0.297 240 A C -0.763 176.822 177.584 0.003 0.000 1.062 240 A CA -0.672 51.393 52.037 0.046 0.000 0.686 240 A CB 1.798 20.834 19.000 0.060 0.000 1.285 240 A HN 0.765 nan 8.150 nan 0.000 0.403 241 R N 1.986 122.447 120.500 -0.066 0.000 2.343 241 R HA 0.732 5.097 4.340 0.042 0.000 0.320 241 R C -1.607 174.503 176.300 -0.317 0.000 0.956 241 R CA -0.397 55.576 56.100 -0.212 0.000 0.836 241 R CB 0.679 30.831 30.300 -0.246 0.000 1.151 241 R HN 0.676 nan 8.270 nan 0.000 0.450 242 I N 4.942 125.305 120.570 -0.345 0.000 2.465 242 I HA 0.329 4.525 4.170 0.042 0.000 0.291 242 I C -0.924 174.975 176.117 -0.364 0.000 1.014 242 I CA -0.863 60.285 61.300 -0.255 0.000 1.093 242 I CB 1.840 39.803 38.000 -0.062 0.000 1.267 242 I HN 0.540 nan 8.210 nan 0.000 0.431 243 F N 5.532 125.518 119.950 0.060 0.000 2.361 243 F HA 0.236 4.787 4.527 0.041 0.000 0.364 243 F C 0.948 176.800 175.800 0.085 0.000 1.120 243 F CA -0.484 57.562 58.000 0.076 0.000 1.102 243 F CB 0.825 39.859 39.000 0.058 0.000 1.183 243 F HN 0.430 nan 8.300 nan 0.000 0.476 244 F N 2.273 122.296 119.950 0.120 0.000 2.087 244 F HA -0.247 4.306 4.527 0.043 0.000 0.299 244 F C 2.149 178.033 175.800 0.139 0.000 1.100 244 F CA 1.833 59.874 58.000 0.069 0.000 1.226 244 F CB 0.168 39.150 39.000 -0.029 0.000 0.983 244 F HN 0.414 nan 8.300 nan 0.000 0.479 245 E N 0.222 120.560 120.200 0.230 0.000 2.401 245 E HA -0.150 4.225 4.350 0.042 0.000 0.199 245 E C 1.671 178.278 176.600 0.012 0.000 1.023 245 E CA 0.716 57.187 56.400 0.118 0.000 0.859 245 E CB -0.249 29.557 29.700 0.176 0.000 0.780 245 E HN 0.475 nan 8.360 nan 0.000 0.523 246 K N 0.152 120.578 120.400 0.043 0.000 2.354 246 K HA 0.144 4.489 4.320 0.042 0.000 0.194 246 K C 0.405 176.980 176.600 -0.040 0.000 1.038 246 K CA -0.035 56.275 56.287 0.039 0.000 1.052 246 K CB 0.888 33.465 32.500 0.129 0.000 0.861 246 K HN -0.072 nan 8.250 nan 0.000 0.535 247 V N 5.860 125.693 119.914 -0.135 0.000 2.455 247 V HA 0.095 4.240 4.120 0.042 0.000 0.273 247 V C -2.113 173.766 176.094 -0.358 0.000 1.045 247 V CA -1.488 60.686 62.300 -0.211 0.000 0.976 247 V CB 0.862 32.574 31.823 -0.184 0.000 0.993 247 V HN 0.080 nan 8.190 nan 0.000 0.475 248 P HA 0.328 nan 4.420 nan 0.000 0.282 248 P C -1.423 175.522 177.300 -0.593 0.000 1.262 248 P CA 0.062 62.604 63.100 -0.929 0.000 0.773 248 P CB 0.510 31.032 31.700 -1.965 0.000 0.879 249 Y N 0.553 120.519 120.300 -0.556 0.000 2.609 249 Y HA 0.525 5.098 4.550 0.038 0.000 0.336 249 Y C -1.138 174.511 175.900 -0.417 0.000 1.129 249 Y CA -1.771 56.047 58.100 -0.470 0.000 1.040 249 Y CB 0.466 38.791 38.460 -0.226 0.000 1.310 249 Y HN 0.153 nan 8.280 nan 0.000 0.460 250 Y N 1.790 122.186 120.300 0.160 0.000 2.442 250 Y HA 0.138 4.733 4.550 0.075 0.000 0.330 250 Y C 1.679 177.701 175.900 0.205 0.000 1.129 250 Y CA -0.053 58.110 58.100 0.104 0.000 1.365 250 Y CB 1.142 39.657 38.460 0.093 0.000 1.233 250 Y HN 0.797 nan 8.280 nan 0.000 0.529 251 Q N 1.823 121.756 119.800 0.223 0.000 2.135 251 Q HA -0.174 4.191 4.340 0.042 0.000 0.204 251 Q C 1.565 177.700 176.000 0.224 0.000 0.981 251 Q CA 1.677 57.603 55.803 0.206 0.000 0.856 251 Q CB -0.272 28.532 28.738 0.110 0.000 0.902 251 Q HN 0.849 nan 8.270 nan 0.000 0.425 252 L N -0.187 121.159 121.223 0.204 0.000 2.131 252 L HA -0.124 4.242 4.340 0.042 0.000 0.210 252 L C 2.215 179.185 176.870 0.167 0.000 1.092 252 L CA 1.756 56.684 54.840 0.148 0.000 0.759 252 L CB -0.802 41.321 42.059 0.106 0.000 0.903 252 L HN 0.153 nan 8.230 nan 0.000 0.435 253 S N -1.086 114.764 115.700 0.249 0.000 2.368 253 S HA -0.218 4.277 4.470 0.042 0.000 0.225 253 S C 1.894 176.618 174.600 0.205 0.000 1.030 253 S CA 1.295 59.635 58.200 0.234 0.000 0.999 253 S CB -0.187 63.195 63.200 0.303 0.000 0.844 253 S HN 0.539 nan 8.310 nan 0.000 0.459 254 E N 1.510 121.866 120.200 0.260 0.000 2.072 254 E HA -0.150 4.225 4.350 0.042 0.000 0.191 254 E C 1.719 178.339 176.600 0.034 0.000 0.985 254 E CA 1.050 57.582 56.400 0.220 0.000 0.801 254 E CB -0.220 29.720 29.700 0.400 0.000 0.750 254 E HN 0.584 nan 8.360 nan 0.000 0.452 255 N N 0.331 119.064 118.700 0.056 0.000 2.043 255 N HA -0.174 4.591 4.740 0.042 0.000 0.193 255 N C 2.128 177.631 175.510 -0.013 0.000 1.037 255 N CA 1.223 54.267 53.050 -0.009 0.000 0.851 255 N CB -0.096 38.405 38.487 0.024 0.000 1.027 255 N HN 0.158 nan 8.380 nan 0.000 0.422 256 L N 0.575 121.822 121.223 0.040 0.000 2.027 256 L HA -0.110 4.255 4.340 0.042 0.000 0.206 256 L C 2.480 179.398 176.870 0.080 0.000 1.074 256 L CA 0.732 55.602 54.840 0.048 0.000 0.745 256 L CB -0.514 41.587 42.059 0.069 0.000 0.898 256 L HN 0.110 nan 8.230 nan 0.000 0.433 257 V N 0.138 120.133 119.914 0.133 0.000 2.568 257 V HA -0.291 3.854 4.120 0.042 0.000 0.253 257 V C 2.393 178.578 176.094 0.152 0.000 1.072 257 V CA 1.828 64.267 62.300 0.231 0.000 1.084 257 V CB -0.312 31.664 31.823 0.255 0.000 0.676 257 V HN 0.420 nan 8.190 nan 0.000 0.469 258 K N -0.418 119.951 120.400 -0.051 0.000 2.288 258 K HA -0.046 4.299 4.320 0.042 0.000 0.201 258 K C 1.554 178.101 176.600 -0.088 0.000 1.048 258 K CA 0.881 57.036 56.287 -0.221 0.000 0.956 258 K CB -0.043 32.177 32.500 -0.468 0.000 0.746 258 K HN 0.429 nan 8.250 nan 0.000 0.461 259 K N 0.756 121.138 120.400 -0.031 0.000 2.446 259 K HA 0.094 4.439 4.320 0.042 0.000 0.203 259 K C -0.438 176.162 176.600 0.000 0.000 1.027 259 K CA -0.011 56.263 56.287 -0.022 0.000 1.166 259 K CB 0.620 33.103 32.500 -0.029 0.000 0.869 259 K HN -0.081 nan 8.250 nan 0.000 0.504 260 K N 0.411 120.853 120.400 0.070 0.000 3.160 260 K HA -0.175 4.170 4.320 0.042 0.000 0.280 260 K C -0.413 176.060 176.600 -0.212 0.000 1.154 260 K CA 0.714 57.033 56.287 0.055 0.000 0.822 260 K CB -1.656 30.839 32.500 -0.009 0.000 1.239 260 K HN 0.227 nan 8.250 nan 0.000 0.489 261 I N 2.043 122.576 120.570 -0.062 0.000 2.306 261 I HA 0.298 4.493 4.170 0.042 0.000 0.288 261 I C 0.116 176.241 176.117 0.013 0.000 1.036 261 I CA -0.414 60.813 61.300 -0.121 0.000 1.221 261 I CB -0.116 37.867 38.000 -0.028 0.000 1.385 261 I HN 0.185 nan 8.210 nan 0.000 0.472 262 Y N 5.058 125.374 120.300 0.027 0.000 2.662 262 Y HA 0.644 5.217 4.550 0.039 0.000 0.334 262 Y C -3.246 172.672 175.900 0.030 0.000 1.185 262 Y CA -2.893 55.229 58.100 0.037 0.000 1.074 262 Y CB 0.376 38.865 38.460 0.048 0.000 1.330 262 Y HN 0.237 nan 8.280 nan 0.000 0.458 263 P HA 0.234 nan 4.420 nan 0.000 0.275 263 P C 0.127 177.577 177.300 0.251 0.000 1.228 263 P CA -0.509 62.695 63.100 0.173 0.000 0.786 263 P CB 1.206 32.986 31.700 0.133 0.000 0.927 264 K N 1.049 121.542 120.400 0.156 0.000 2.152 264 K HA -0.128 4.217 4.320 0.042 0.000 0.206 264 K C 1.962 178.638 176.600 0.127 0.000 1.048 264 K CA 1.745 58.123 56.287 0.152 0.000 0.933 264 K CB -1.345 31.203 32.500 0.081 0.000 0.721 264 K HN 0.489 nan 8.250 nan 0.000 0.447 265 G N 1.397 110.267 108.800 0.117 0.000 2.450 265 G HA2 -0.273 3.713 3.960 0.042 0.000 0.220 265 G HA3 -0.273 3.713 3.960 0.042 0.000 0.220 265 G C 1.692 176.655 174.900 0.105 0.000 1.130 265 G CA 0.899 46.067 45.100 0.113 0.000 0.760 265 G HN 0.477 nan 8.290 nan 0.000 0.557 266 A N 0.484 123.364 122.820 0.100 0.000 1.898 266 A HA 0.050 4.395 4.320 0.042 0.000 0.216 266 A C 2.315 179.871 177.584 -0.047 0.000 1.181 266 A CA 1.487 53.543 52.037 0.031 0.000 0.620 266 A CB -0.314 18.676 19.000 -0.018 0.000 0.819 266 A HN 0.366 nan 8.150 nan 0.000 0.442 267 I N 0.090 120.631 120.570 -0.049 0.000 2.439 267 I HA -0.138 4.058 4.170 0.042 0.000 0.251 267 I C 2.087 178.135 176.117 -0.116 0.000 1.139 267 I CA 1.446 62.691 61.300 -0.091 0.000 1.438 267 I CB -0.278 37.718 38.000 -0.007 0.000 1.085 267 I HN 0.434 nan 8.210 nan 0.000 0.427 268 E N 0.014 120.152 120.200 -0.103 0.000 2.072 268 E HA -0.186 4.189 4.350 0.042 0.000 0.191 268 E C 1.800 178.204 176.600 -0.328 0.000 0.985 268 E CA 1.083 57.317 56.400 -0.276 0.000 0.801 268 E CB -0.172 29.444 29.700 -0.140 0.000 0.750 268 E HN 0.471 nan 8.360 nan 0.000 0.452 269 N N 1.007 119.729 118.700 0.038 0.000 2.188 269 N HA -0.127 4.639 4.740 0.042 0.000 0.184 269 N C 1.833 177.409 175.510 0.111 0.000 1.018 269 N CA 0.611 53.818 53.050 0.260 0.000 0.858 269 N CB -0.246 38.394 38.487 0.255 0.000 0.989 269 N HN 0.146 nan 8.380 nan 0.000 0.426 270 L N 1.082 122.295 121.223 -0.017 0.000 2.017 270 L HA -0.144 4.221 4.340 0.042 0.000 0.208 270 L C 1.462 178.269 176.870 -0.105 0.000 1.073 270 L CA 1.345 56.148 54.840 -0.062 0.000 0.745 270 L CB -0.271 41.724 42.059 -0.108 0.000 0.894 270 L HN 0.150 nan 8.230 nan 0.000 0.432 271 N N -0.135 118.455 118.700 -0.184 0.000 2.223 271 N HA -0.200 4.565 4.740 0.042 0.000 0.185 271 N C 1.619 177.011 175.510 -0.196 0.000 1.016 271 N CA 1.280 54.189 53.050 -0.236 0.000 0.863 271 N CB -0.399 37.892 38.487 -0.328 0.000 0.983 271 N HN 0.252 nan 8.380 nan 0.000 0.429 272 F N 0.631 120.538 119.950 -0.071 0.000 2.269 272 F HA -0.064 4.487 4.527 0.040 0.000 0.301 272 F C 2.155 177.851 175.800 -0.173 0.000 1.082 272 F CA 0.550 58.501 58.000 -0.082 0.000 1.360 272 F CB -0.628 38.368 39.000 -0.008 0.000 1.041 272 F HN -0.080 nan 8.300 nan 0.000 0.512 273 V N -3.040 116.871 119.914 -0.004 0.000 3.621 273 V HA 0.122 4.268 4.120 0.042 0.000 0.285 273 V C 2.109 177.982 176.094 -0.370 0.000 1.346 273 V CA 0.097 62.297 62.300 -0.167 0.000 1.104 273 V CB -0.229 31.582 31.823 -0.020 0.000 0.913 273 V HN 0.124 nan 8.190 nan 0.000 0.432 274 K N 2.352 122.568 120.400 -0.307 0.000 2.077 274 K HA -0.288 4.057 4.320 0.042 0.000 0.213 274 K C 1.705 178.080 176.600 -0.375 0.000 1.051 274 K CA 2.511 58.626 56.287 -0.286 0.000 0.929 274 K CB -0.511 31.855 32.500 -0.224 0.000 0.715 274 K HN 0.594 nan 8.250 nan 0.000 0.451 275 N N -0.007 118.348 118.700 -0.576 0.000 2.289 275 N HA -0.153 4.613 4.740 0.042 0.000 0.184 275 N C 1.427 176.625 175.510 -0.520 0.000 1.016 275 N CA 1.131 53.845 53.050 -0.561 0.000 0.872 275 N CB -0.225 37.884 38.487 -0.630 0.000 0.973 275 N HN 0.380 nan 8.380 nan 0.000 0.433 276 Y N -0.067 119.987 120.300 -0.411 0.000 2.458 276 Y HA 0.304 4.879 4.550 0.041 0.000 0.254 276 Y C 0.658 176.326 175.900 -0.386 0.000 1.120 276 Y CA -1.006 56.744 58.100 -0.583 0.000 1.282 276 Y CB -0.347 37.277 38.460 -1.392 0.000 1.109 276 Y HN -0.089 nan 8.280 nan 0.000 0.526 277 L N 2.222 123.326 121.223 -0.199 0.000 2.367 277 L HA 0.250 4.615 4.340 0.042 0.000 0.275 277 L C 0.069 176.880 176.870 -0.098 0.000 1.129 277 L CA -0.334 54.427 54.840 -0.131 0.000 0.839 277 L CB 0.542 42.518 42.059 -0.138 0.000 1.133 277 L HN 0.107 nan 8.230 nan 0.000 0.453 278 K N 3.893 124.250 120.400 -0.071 0.000 2.621 278 K HA 0.561 4.906 4.320 0.042 0.000 0.233 278 K C -1.298 175.264 176.600 -0.063 0.000 0.972 278 K CA -0.167 56.086 56.287 -0.058 0.000 0.988 278 K CB 0.779 33.258 32.500 -0.035 0.000 1.187 278 K HN 0.710 nan 8.250 nan 0.000 0.471 279 S N 2.146 117.803 115.700 -0.072 0.000 2.611 279 S HA 0.283 4.778 4.470 0.042 0.000 0.268 279 S C -1.028 173.523 174.600 -0.082 0.000 1.156 279 S CA -0.746 57.407 58.200 -0.079 0.000 0.817 279 S CB 0.974 64.116 63.200 -0.098 0.000 1.122 279 S HN 0.848 nan 8.310 nan 0.000 0.466 280 N N 1.528 120.176 118.700 -0.086 0.000 2.184 280 N HA 0.286 5.051 4.740 0.042 0.000 0.234 280 N C -0.314 175.128 175.510 -0.114 0.000 1.282 280 N CA -0.447 52.554 53.050 -0.083 0.000 0.877 280 N CB 0.069 38.523 38.487 -0.055 0.000 1.184 280 N HN 0.365 nan 8.380 nan 0.000 0.510 281 L N 1.366 122.491 121.223 -0.162 0.000 2.473 281 L HA 0.181 4.546 4.340 0.042 0.000 0.268 281 L C -0.020 176.681 176.870 -0.281 0.000 1.215 281 L CA -0.208 54.479 54.840 -0.256 0.000 0.823 281 L CB 0.208 42.048 42.059 -0.365 0.000 1.099 281 L HN 0.187 nan 8.230 nan 0.000 0.483 282 D N 0.483 120.668 120.400 -0.358 0.000 2.400 282 D HA -0.032 4.633 4.640 0.042 0.000 0.238 282 D C 0.902 176.982 176.300 -0.367 0.000 1.157 282 D CA -0.141 53.685 54.000 -0.289 0.000 0.889 282 D CB 0.349 41.005 40.800 -0.239 0.000 1.199 282 D HN 0.368 nan 8.370 nan 0.000 0.436 283 N N 1.116 119.714 118.700 -0.170 0.000 2.149 283 N HA -0.129 4.636 4.740 0.042 0.000 0.188 283 N C 1.816 177.234 175.510 -0.153 0.000 1.019 283 N CA 0.795 53.757 53.050 -0.147 0.000 0.857 283 N CB -0.197 38.258 38.487 -0.054 0.000 0.997 283 N HN 0.719 nan 8.380 nan 0.000 0.426 284 W N 1.873 123.089 121.300 -0.140 0.000 2.392 284 W HA -0.065 4.618 4.660 0.039 0.000 0.279 284 W C 1.152 177.564 176.519 -0.179 0.000 1.225 284 W CA 0.476 57.739 57.345 -0.137 0.000 1.233 284 W CB -0.660 28.752 29.460 -0.079 0.000 1.122 284 W HN 0.017 nan 8.180 nan 0.000 0.561 285 K N 0.885 120.623 120.400 -1.103 0.000 2.062 285 K HA -0.044 4.302 4.320 0.042 0.000 0.205 285 K C 2.333 178.635 176.600 -0.497 0.000 1.051 285 K CA 1.504 57.051 56.287 -1.233 0.000 0.941 285 K CB -0.408 30.945 32.500 -1.912 0.000 0.719 285 K HN 0.175 nan 8.250 nan 0.000 0.440 286 L N 0.851 121.834 121.223 -0.400 0.000 2.141 286 L HA -0.116 4.249 4.340 0.042 0.000 0.209 286 L C 2.296 179.073 176.870 -0.154 0.000 1.094 286 L CA 0.915 55.625 54.840 -0.216 0.000 0.763 286 L CB -0.345 41.594 42.059 -0.200 0.000 0.908 286 L HN 0.157 nan 8.230 nan 0.000 0.437 287 I N -0.362 120.098 120.570 -0.183 0.000 2.315 287 I HA -0.295 3.900 4.170 0.042 0.000 0.248 287 I C 2.491 178.539 176.117 -0.115 0.000 1.117 287 I CA 1.188 62.367 61.300 -0.201 0.000 1.404 287 I CB -0.080 37.714 38.000 -0.344 0.000 1.071 287 I HN 0.268 nan 8.210 nan 0.000 0.419 288 L N 0.596 121.784 121.223 -0.059 0.000 2.027 288 L HA -0.198 4.167 4.340 0.042 0.000 0.206 288 L C 2.431 179.299 176.870 -0.002 0.000 1.074 288 L CA 1.509 56.347 54.840 -0.004 0.000 0.745 288 L CB -0.096 41.967 42.059 0.008 0.000 0.898 288 L HN 0.226 nan 8.230 nan 0.000 0.433 289 L N -1.040 120.187 121.223 0.007 0.000 2.362 289 L HA -0.142 4.223 4.340 0.042 0.000 0.219 289 L C 2.049 178.949 176.870 0.050 0.000 1.134 289 L CA 0.651 55.512 54.840 0.035 0.000 0.807 289 L CB -0.234 41.858 42.059 0.055 0.000 0.927 289 L HN 0.189 nan 8.230 nan 0.000 0.447 290 S N -2.097 113.621 115.700 0.030 0.000 2.524 290 S HA 0.011 4.507 4.470 0.042 0.000 0.215 290 S C 0.377 175.029 174.600 0.086 0.000 0.986 290 S CA -0.433 57.804 58.200 0.062 0.000 0.911 290 S CB -0.102 63.110 63.200 0.019 0.000 0.805 290 S HN 0.312 nan 8.310 nan 0.000 0.501 291 D N 3.535 123.975 120.400 0.067 0.000 2.487 291 D HA 0.090 4.755 4.640 0.042 0.000 0.243 291 D C -2.724 173.650 176.300 0.125 0.000 1.154 291 D CA -1.377 52.677 54.000 0.090 0.000 0.876 291 D CB 0.551 41.406 40.800 0.091 0.000 1.161 291 D HN 0.047 nan 8.370 nan 0.000 0.478 292 P HA -0.010 nan 4.420 nan 0.000 0.263 292 P C -0.790 176.583 177.300 0.122 0.000 1.195 292 P CA -0.093 63.082 63.100 0.126 0.000 0.762 292 P CB 0.658 32.417 31.700 0.099 0.000 0.799 293 V N 4.411 124.401 119.914 0.128 0.000 2.472 293 V HA 0.337 4.482 4.120 0.042 0.000 0.290 293 V C 0.482 176.633 176.094 0.095 0.000 1.037 293 V CA -0.162 62.207 62.300 0.115 0.000 0.908 293 V CB 1.820 33.709 31.823 0.110 0.000 0.985 293 V HN 0.437 nan 8.190 nan 0.000 0.454 294 T N 2.525 117.140 114.554 0.102 0.000 2.771 294 T HA 0.318 4.694 4.350 0.042 0.000 0.281 294 T C 0.427 175.188 174.700 0.102 0.000 0.982 294 T CA 0.051 62.210 62.100 0.100 0.000 0.978 294 T CB 1.132 70.065 68.868 0.108 0.000 0.930 294 T HN 0.977 nan 8.240 nan 0.000 0.447 295 S N 2.180 117.937 115.700 0.095 0.000 3.550 295 S HA -0.131 4.364 4.470 0.042 0.000 0.372 295 S C 0.875 175.534 174.600 0.100 0.000 0.966 295 S CA 0.328 58.587 58.200 0.099 0.000 1.229 295 S CB -1.267 61.998 63.200 0.109 0.000 0.917 295 S HN 1.123 nan 8.310 nan 0.000 0.496 296 G N 0.632 109.480 108.800 0.080 0.000 2.653 296 G HA2 0.605 4.590 3.960 0.042 0.000 0.265 296 G HA3 0.605 4.590 3.960 0.042 0.000 0.265 296 G C 0.688 175.642 174.900 0.090 0.000 1.237 296 G CA -0.110 45.039 45.100 0.080 0.000 0.946 296 G HN 0.890 nan 8.290 nan 0.000 0.522 297 G N -1.738 107.122 108.800 0.099 0.000 2.525 297 G HA2 0.495 4.480 3.960 0.042 0.000 0.287 297 G HA3 0.495 4.480 3.960 0.042 0.000 0.287 297 G C -0.229 174.754 174.900 0.137 0.000 1.350 297 G CA -0.916 44.263 45.100 0.131 0.000 1.039 297 G HN 0.559 nan 8.290 nan 0.000 0.513 298 L N -0.367 120.973 121.223 0.196 0.000 2.357 298 L HA 0.477 4.842 4.340 0.042 0.000 0.273 298 L C -0.616 176.417 176.870 0.271 0.000 1.080 298 L CA -0.743 54.247 54.840 0.249 0.000 0.803 298 L CB 1.585 43.838 42.059 0.323 0.000 1.174 298 L HN 0.262 nan 8.230 nan 0.000 0.443 299 L N 4.443 125.810 121.223 0.240 0.000 2.319 299 L HA 0.602 4.967 4.340 0.042 0.000 0.281 299 L C -0.873 176.137 176.870 0.234 0.000 1.005 299 L CA -0.094 54.834 54.840 0.146 0.000 0.828 299 L CB 0.975 43.106 42.059 0.121 0.000 1.227 299 L HN 0.422 nan 8.230 nan 0.000 0.415 300 F N 1.044 121.042 119.950 0.080 0.000 2.643 300 F HA 0.916 5.466 4.527 0.039 0.000 0.314 300 F C -0.500 175.331 175.800 0.050 0.000 1.096 300 F CA -0.601 57.434 58.000 0.058 0.000 0.953 300 F CB 1.307 40.335 39.000 0.046 0.000 1.345 300 F HN 0.445 nan 8.300 nan 0.000 0.468 301 T N 0.882 115.593 114.554 0.260 0.000 2.859 301 T HA 0.803 5.178 4.350 0.042 0.000 0.281 301 T C -0.530 174.288 174.700 0.198 0.000 1.005 301 T CA -0.565 61.619 62.100 0.140 0.000 1.025 301 T CB 1.522 70.442 68.868 0.086 0.000 0.977 301 T HN 1.037 nan 8.240 nan 0.000 0.458 302 I N -0.549 120.096 120.570 0.125 0.000 2.865 302 I HA 0.589 4.785 4.170 0.042 0.000 0.302 302 I C -0.742 175.409 176.117 0.057 0.000 1.140 302 I CA -1.363 60.005 61.300 0.112 0.000 1.021 302 I CB 2.137 40.217 38.000 0.133 0.000 1.233 302 I HN 0.412 nan 8.210 nan 0.000 0.427 303 N N 3.649 122.373 118.700 0.041 0.000 2.479 303 N HA 0.090 4.855 4.740 0.042 0.000 0.257 303 N C 0.716 176.239 175.510 0.022 0.000 1.232 303 N CA -0.308 52.757 53.050 0.025 0.000 0.920 303 N CB 1.150 39.645 38.487 0.014 0.000 1.105 303 N HN 0.599 nan 8.380 nan 0.000 0.444 304 K N 2.055 122.467 120.400 0.020 0.000 2.113 304 K HA -0.234 4.111 4.320 0.042 0.000 0.208 304 K C 1.540 178.146 176.600 0.011 0.000 1.047 304 K CA 1.502 57.800 56.287 0.019 0.000 0.928 304 K CB -0.210 32.301 32.500 0.019 0.000 0.716 304 K HN 0.735 nan 8.250 nan 0.000 0.446 305 E N 0.871 121.076 120.200 0.007 0.000 2.209 305 E HA -0.176 4.199 4.350 0.042 0.000 0.196 305 E C 1.354 177.952 176.600 -0.003 0.000 0.993 305 E CA 0.993 57.394 56.400 0.001 0.000 0.819 305 E CB -0.063 29.637 29.700 -0.001 0.000 0.745 305 E HN 0.000 nan 8.360 nan 0.000 0.477 306 K N 0.734 121.133 120.400 -0.002 0.000 2.515 306 K HA 0.010 4.356 4.320 0.042 0.000 0.196 306 K C 1.888 178.473 176.600 -0.024 0.000 1.038 306 K CA 0.425 56.705 56.287 -0.012 0.000 0.967 306 K CB -0.148 32.350 32.500 -0.002 0.000 0.780 306 K HN 0.353 nan 8.250 nan 0.000 0.483 307 L N 0.716 121.930 121.223 -0.014 0.000 2.362 307 L HA -0.144 4.221 4.340 0.042 0.000 0.219 307 L C 1.778 178.639 176.870 -0.015 0.000 1.134 307 L CA 0.970 55.802 54.840 -0.014 0.000 0.807 307 L CB -0.292 41.770 42.059 0.005 0.000 0.927 307 L HN 0.245 nan 8.230 nan 0.000 0.447 308 E N 0.669 120.861 120.200 -0.014 0.000 2.265 308 E HA -0.215 4.161 4.350 0.042 0.000 0.196 308 E C 1.471 178.060 176.600 -0.019 0.000 0.996 308 E CA 1.104 57.497 56.400 -0.013 0.000 0.832 308 E CB 0.112 29.805 29.700 -0.011 0.000 0.756 308 E HN 0.588 nan 8.360 nan 0.000 0.491 309 K N -0.389 119.992 120.400 -0.031 0.000 2.554 309 K HA 0.198 4.543 4.320 0.042 0.000 0.211 309 K C 1.630 178.191 176.600 -0.066 0.000 1.226 309 K CA -0.172 56.092 56.287 -0.038 0.000 1.025 309 K CB -0.089 32.391 32.500 -0.035 0.000 1.021 309 K HN -0.032 nan 8.250 nan 0.000 0.600 310 I N 2.201 122.710 120.570 -0.101 0.000 2.194 310 I HA -0.311 3.884 4.170 0.042 0.000 0.246 310 I C 1.276 177.261 176.117 -0.220 0.000 1.093 310 I CA 1.835 63.004 61.300 -0.218 0.000 1.355 310 I CB 0.079 37.875 38.000 -0.340 0.000 1.046 310 I HN 0.271 nan 8.210 nan 0.000 0.413 311 D N 0.322 120.679 120.400 -0.071 0.000 2.097 311 D HA -0.257 4.409 4.640 0.042 0.000 0.197 311 D C 1.956 178.266 176.300 0.017 0.000 0.984 311 D CA 1.591 55.621 54.000 0.050 0.000 0.826 311 D CB -0.207 40.638 40.800 0.076 0.000 0.973 311 D HN 0.543 nan 8.370 nan 0.000 0.460 312 E N 0.303 120.498 120.200 -0.009 0.000 2.077 312 E HA -0.151 4.224 4.350 0.042 0.000 0.193 312 E C 1.753 178.341 176.600 -0.020 0.000 0.989 312 E CA 1.342 57.735 56.400 -0.011 0.000 0.800 312 E CB 0.156 29.847 29.700 -0.016 0.000 0.746 312 E HN 0.095 nan 8.360 nan 0.000 0.452 313 T N 0.622 115.152 114.554 -0.039 0.000 2.777 313 T HA -0.087 4.288 4.350 0.042 0.000 0.266 313 T C 1.856 176.535 174.700 -0.035 0.000 1.040 313 T CA 1.248 63.322 62.100 -0.044 0.000 1.141 313 T CB -0.265 68.564 68.868 -0.064 0.000 0.868 313 T HN 0.340 nan 8.240 nan 0.000 0.444 314 A N 1.997 124.794 122.820 -0.038 0.000 1.877 314 A HA -0.112 4.233 4.320 0.042 0.000 0.216 314 A C 2.252 179.852 177.584 0.027 0.000 1.186 314 A CA 1.495 53.539 52.037 0.011 0.000 0.620 314 A CB -0.430 18.623 19.000 0.089 0.000 0.822 314 A HN 0.456 nan 8.150 nan 0.000 0.443 315 K N -0.537 119.879 120.400 0.027 0.000 2.097 315 K HA -0.183 4.163 4.320 0.042 0.000 0.206 315 K C 2.074 178.674 176.600 0.001 0.000 1.049 315 K CA 1.508 57.802 56.287 0.012 0.000 0.933 315 K CB -0.125 32.380 32.500 0.008 0.000 0.717 315 K HN 0.709 nan 8.250 nan 0.000 0.442 316 E N 1.096 121.294 120.200 -0.004 0.000 2.106 316 E HA -0.127 4.248 4.350 0.042 0.000 0.192 316 E C 1.628 178.223 176.600 -0.010 0.000 0.984 316 E CA 0.731 57.125 56.400 -0.009 0.000 0.806 316 E CB 0.128 29.819 29.700 -0.014 0.000 0.750 316 E HN 0.227 nan 8.360 nan 0.000 0.458 317 L N 0.503 121.720 121.223 -0.010 0.000 2.558 317 L HA 0.096 4.461 4.340 0.042 0.000 0.225 317 L C -0.076 176.791 176.870 -0.005 0.000 1.128 317 L CA 0.251 55.084 54.840 -0.012 0.000 0.868 317 L CB -0.194 41.854 42.059 -0.017 0.000 1.006 317 L HN 0.113 nan 8.230 nan 0.000 0.454 318 E N -0.053 120.147 120.200 0.000 0.000 2.271 318 E HA -0.190 4.185 4.350 0.042 0.000 0.223 318 E C -0.504 176.101 176.600 0.009 0.000 1.223 318 E CA 0.141 56.542 56.400 0.002 0.000 0.704 318 E CB -1.392 28.308 29.700 -0.000 0.000 1.194 318 E HN 0.174 nan 8.360 nan 0.000 0.375 319 V N 0.995 120.921 119.914 0.020 0.000 2.760 319 V HA 0.384 4.529 4.120 0.042 0.000 0.309 319 V C -0.583 175.535 176.094 0.039 0.000 1.077 319 V CA -0.927 61.395 62.300 0.037 0.000 0.910 319 V CB 2.002 33.856 31.823 0.053 0.000 1.008 319 V HN 0.305 nan 8.190 nan 0.000 0.424 320 N N 4.524 123.214 118.700 -0.017 0.000 2.483 320 N HA 0.521 5.287 4.740 0.042 0.000 0.269 320 N C -1.149 174.263 175.510 -0.162 0.000 1.209 320 N CA 0.061 52.972 53.050 -0.232 0.000 0.969 320 N CB 1.476 39.717 38.487 -0.410 0.000 1.173 320 N HN 0.819 nan 8.380 nan 0.000 0.475 321 Y N -2.384 117.572 120.300 -0.572 0.000 2.609 321 Y HA 0.643 5.218 4.550 0.042 0.000 0.336 321 Y C -1.998 173.607 175.900 -0.492 0.000 1.129 321 Y CA -1.277 56.648 58.100 -0.292 0.000 1.040 321 Y CB 1.405 39.798 38.460 -0.111 0.000 1.310 321 Y HN 0.371 nan 8.280 nan 0.000 0.460 322 W N 3.810 125.094 121.300 -0.028 0.000 2.957 322 W HA 0.533 5.214 4.660 0.036 0.000 0.336 322 W C -1.417 175.116 176.519 0.023 0.000 1.087 322 W CA -1.162 56.123 57.345 -0.099 0.000 1.235 322 W CB 2.552 31.950 29.460 -0.104 0.000 1.399 322 W HN 0.519 nan 8.180 nan 0.000 0.480 323 I N 5.230 125.938 120.570 0.230 0.000 2.281 323 I HA 0.066 4.262 4.170 0.042 0.000 0.293 323 I C 1.427 177.647 176.117 0.172 0.000 1.085 323 I CA 0.002 61.407 61.300 0.175 0.000 1.257 323 I CB 0.616 38.706 38.000 0.151 0.000 1.430 323 I HN 0.415 nan 8.210 nan 0.000 0.489 324 I N 2.517 123.181 120.570 0.156 0.000 3.860 324 I HA 0.532 4.728 4.170 0.042 0.000 0.319 324 I C 0.792 177.051 176.117 0.236 0.000 1.279 324 I CA 0.049 61.450 61.300 0.169 0.000 1.220 324 I CB 0.166 38.222 38.000 0.094 0.000 1.027 324 I HN 0.608 nan 8.210 nan 0.000 0.428 325 G N 1.673 110.607 108.800 0.223 0.000 2.367 325 G HA2 0.347 4.332 3.960 0.042 0.000 0.272 325 G HA3 0.347 4.332 3.960 0.042 0.000 0.272 325 G C -1.839 173.153 174.900 0.153 0.000 1.271 325 G CA -0.156 45.087 45.100 0.239 0.000 0.893 325 G HN 0.540 nan 8.290 nan 0.000 0.485 326 E N -1.443 118.815 120.200 0.097 0.000 2.412 326 E HA 0.591 4.966 4.350 0.042 0.000 0.279 326 E C -0.496 176.127 176.600 0.038 0.000 0.984 326 E CA -0.635 55.809 56.400 0.074 0.000 0.788 326 E CB 1.474 31.235 29.700 0.102 0.000 1.277 326 E HN 0.839 nan 8.360 nan 0.000 0.455 327 T N 0.140 114.714 114.554 0.033 0.000 2.907 327 T HA 0.552 4.927 4.350 0.042 0.000 0.298 327 T C 0.666 175.379 174.700 0.023 0.000 1.017 327 T CA -0.562 61.550 62.100 0.021 0.000 1.118 327 T CB 0.130 69.005 68.868 0.011 0.000 0.948 327 T HN 0.569 nan 8.240 nan 0.000 0.531 328 I N -0.990 119.593 120.570 0.021 0.000 3.145 328 I HA 0.776 4.971 4.170 0.042 0.000 0.313 328 I C 1.127 177.257 176.117 0.021 0.000 1.122 328 I CA -1.737 59.578 61.300 0.024 0.000 0.987 328 I CB 1.327 39.343 38.000 0.026 0.000 1.236 328 I HN 0.626 nan 8.210 nan 0.000 0.453 329 A N 1.059 123.892 122.820 0.023 0.000 1.929 329 A HA -0.001 4.344 4.320 0.042 0.000 0.216 329 A C 1.145 178.747 177.584 0.030 0.000 1.176 329 A CA 0.741 52.790 52.037 0.020 0.000 0.628 329 A CB -0.503 18.508 19.000 0.018 0.000 0.816 329 A HN 0.850 nan 8.150 nan 0.000 0.444 330 E N 0.928 121.151 120.200 0.039 0.000 2.417 330 E HA -0.013 4.362 4.350 0.042 0.000 0.261 330 E C -0.869 175.782 176.600 0.085 0.000 1.000 330 E CA -0.187 56.245 56.400 0.053 0.000 0.919 330 E CB 0.085 29.813 29.700 0.047 0.000 0.955 330 E HN 0.480 nan 8.360 nan 0.000 0.455 331 N N 3.552 122.317 118.700 0.107 0.000 3.103 331 N HA 0.071 4.837 4.740 0.042 0.000 0.305 331 N C -0.819 174.870 175.510 0.298 0.000 1.232 331 N CA -0.122 53.042 53.050 0.190 0.000 1.190 331 N CB 0.314 38.903 38.487 0.169 0.000 1.461 331 N HN 0.214 nan 8.380 nan 0.000 0.538 332 V N -2.514 117.563 119.914 0.271 0.000 3.206 332 V HA 0.549 4.694 4.120 0.042 0.000 0.305 332 V C -1.150 175.079 176.094 0.225 0.000 1.257 332 V CA -1.279 61.137 62.300 0.194 0.000 1.057 332 V CB 1.938 33.806 31.823 0.075 0.000 1.075 332 V HN -0.048 nan 8.190 nan 0.000 0.443 333 L N 2.079 123.362 121.223 0.100 0.000 2.297 333 L HA 0.563 4.928 4.340 0.042 0.000 0.277 333 L C 0.071 176.948 176.870 0.011 0.000 1.040 333 L CA -0.006 54.895 54.840 0.103 0.000 0.867 333 L CB 0.467 42.572 42.059 0.077 0.000 1.244 333 L HN 0.984 nan 8.230 nan 0.000 0.433 334 E N 3.515 123.709 120.200 -0.009 0.000 2.089 334 E HA 0.379 4.754 4.350 0.042 0.000 0.284 334 E C -1.335 175.198 176.600 -0.112 0.000 1.023 334 E CA -0.411 55.953 56.400 -0.059 0.000 0.819 334 E CB 0.918 30.579 29.700 -0.065 0.000 1.076 334 E HN 0.389 nan 8.360 nan 0.000 0.396 335 V N 7.052 126.909 119.914 -0.096 0.000 2.357 335 V HA 0.348 4.494 4.120 0.042 0.000 0.284 335 V C 0.081 176.122 176.094 -0.089 0.000 1.018 335 V CA -0.493 61.748 62.300 -0.098 0.000 0.841 335 V CB 0.775 32.562 31.823 -0.059 0.000 0.991 335 V HN 0.636 nan 8.190 nan 0.000 0.437 336 L N 0.000 121.165 121.223 -0.097 0.000 2.949 336 L HA 0.000 4.365 4.340 0.042 0.000 0.249 336 L CA 0.000 54.846 54.840 0.010 0.000 0.813 336 L CB 0.000 42.080 42.059 0.034 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502