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 1svh_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTLGTGS FGRVMLVKHM DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL VKLEFSFKDN DATA SEQUENCE SNLYMVMEYV PGGEMFSHLR RIGRFSEPHA RFYAAQIVLT FEYLHSLDLI DATA SEQUENCE YRDLKPENLL IDQQGYIQVT DFGFAKRVKG RTWXLCGTPE YLAPEIILSK DATA SEQUENCE GYNKAVDWWA LGVLIYEMAA GYPPFFADQP IQIYEKIVSG KVRFPSHFSS DATA SEQUENCE DLKDLLRNLL QVDLTKRFGN LKNGVNDIKN HKWFATTDWI AIYQRKVEAP DATA SEQUENCE FIPKFKGPGD TSNFDDYEEE EIRVXINEKC GKEFSEF 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.642 174.600 0.071 0.000 1.055 14 S CA 0.000 58.226 58.200 0.043 0.000 1.107 14 S CB 0.000 63.213 63.200 0.021 0.000 0.593 15 V N 3.000 122.942 119.914 0.047 0.000 2.427 15 V HA 0.004 4.128 4.120 0.008 0.000 0.248 15 V C 3.020 179.184 176.094 0.117 0.000 1.051 15 V CA 2.749 65.094 62.300 0.076 0.000 1.048 15 V CB -0.784 31.049 31.823 0.018 0.000 0.666 15 V HN 0.676 nan 8.190 nan 0.000 0.456 16 K N 0.556 120.994 120.400 0.062 0.000 2.097 16 K HA -0.190 4.135 4.320 0.008 0.000 0.205 16 K C 1.877 178.503 176.600 0.043 0.000 1.050 16 K CA 1.642 57.953 56.287 0.041 0.000 0.938 16 K CB -0.538 31.973 32.500 0.018 0.000 0.718 16 K HN 0.835 nan 8.250 nan 0.000 0.442 17 E N -1.340 118.898 120.200 0.064 0.000 2.442 17 E HA -0.010 4.345 4.350 0.008 0.000 0.195 17 E C 1.821 178.475 176.600 0.091 0.000 1.030 17 E CA 0.304 56.739 56.400 0.058 0.000 0.869 17 E CB -0.233 29.499 29.700 0.053 0.000 0.857 17 E HN 0.510 nan 8.360 nan 0.000 0.505 18 F N 2.130 122.083 119.950 0.006 0.000 2.163 18 F HA 0.047 4.579 4.527 0.007 0.000 0.297 18 F C 1.859 177.687 175.800 0.046 0.000 1.094 18 F CA 1.073 59.085 58.000 0.019 0.000 1.290 18 F CB -0.114 38.872 39.000 -0.024 0.000 1.017 18 F HN -0.078 nan 8.300 nan 0.000 0.483 19 L N -0.030 121.095 121.223 -0.163 0.000 2.217 19 L HA -0.073 4.272 4.340 0.008 0.000 0.211 19 L C 2.703 179.449 176.870 -0.207 0.000 1.107 19 L CA 0.932 55.617 54.840 -0.259 0.000 0.783 19 L CB -1.085 40.931 42.059 -0.070 0.000 0.919 19 L HN 0.282 nan 8.230 nan 0.000 0.442 20 A N 0.574 123.326 122.820 -0.114 0.000 1.929 20 A HA -0.137 4.188 4.320 0.008 0.000 0.216 20 A C 2.652 180.193 177.584 -0.072 0.000 1.176 20 A CA 1.797 53.789 52.037 -0.075 0.000 0.628 20 A CB -0.491 18.490 19.000 -0.032 0.000 0.816 20 A HN 0.313 nan 8.150 nan 0.000 0.444 21 K N -0.310 120.042 120.400 -0.080 0.000 2.057 21 K HA 0.215 4.540 4.320 0.008 0.000 0.206 21 K C 2.389 178.946 176.600 -0.072 0.000 1.050 21 K CA 1.794 58.050 56.287 -0.051 0.000 0.935 21 K CB -1.455 31.036 32.500 -0.014 0.000 0.715 21 K HN 0.872 nan 8.250 nan 0.000 0.439 22 A N 1.108 123.813 122.820 -0.192 0.000 1.908 22 A HA -0.211 4.113 4.320 0.008 0.000 0.218 22 A C 2.332 179.884 177.584 -0.053 0.000 1.181 22 A CA 2.276 54.229 52.037 -0.140 0.000 0.627 22 A CB -0.393 18.403 19.000 -0.339 0.000 0.818 22 A HN 0.596 nan 8.150 nan 0.000 0.445 23 K N -0.546 119.793 120.400 -0.102 0.000 2.057 23 K HA -0.163 4.162 4.320 0.008 0.000 0.206 23 K C 2.123 178.761 176.600 0.063 0.000 1.050 23 K CA 1.458 57.723 56.287 -0.036 0.000 0.935 23 K CB -0.139 32.314 32.500 -0.079 0.000 0.715 23 K HN 0.662 nan 8.250 nan 0.000 0.439 24 E N 0.477 120.693 120.200 0.026 0.000 2.077 24 E HA -0.211 4.143 4.350 0.008 0.000 0.193 24 E C 1.180 177.815 176.600 0.058 0.000 0.989 24 E CA 1.598 58.020 56.400 0.037 0.000 0.800 24 E CB 0.090 29.801 29.700 0.018 0.000 0.746 24 E HN 0.271 nan 8.360 nan 0.000 0.452 25 D N 0.056 120.499 120.400 0.072 0.000 2.097 25 D HA -0.164 4.481 4.640 0.008 0.000 0.195 25 D C 1.644 178.020 176.300 0.126 0.000 0.989 25 D CA 0.909 54.963 54.000 0.090 0.000 0.827 25 D CB -0.514 40.350 40.800 0.107 0.000 0.966 25 D HN 0.243 nan 8.370 nan 0.000 0.456 26 F N 1.262 121.225 119.950 0.021 0.000 2.134 26 F HA -0.118 4.414 4.527 0.009 0.000 0.299 26 F C 2.009 177.856 175.800 0.079 0.000 1.097 26 F CA 1.175 59.195 58.000 0.034 0.000 1.264 26 F CB -0.266 38.697 39.000 -0.060 0.000 1.001 26 F HN -0.105 nan 8.300 nan 0.000 0.479 27 L N 0.455 121.668 121.223 -0.016 0.000 2.141 27 L HA -0.146 4.198 4.340 0.008 0.000 0.209 27 L C 2.870 179.714 176.870 -0.043 0.000 1.094 27 L CA 1.484 56.280 54.840 -0.073 0.000 0.763 27 L CB -1.192 40.902 42.059 0.058 0.000 0.908 27 L HN 0.234 nan 8.230 nan 0.000 0.437 28 K N 0.802 121.187 120.400 -0.025 0.000 2.097 28 K HA -0.167 4.158 4.320 0.008 0.000 0.205 28 K C 2.056 178.623 176.600 -0.056 0.000 1.050 28 K CA 1.483 57.756 56.287 -0.024 0.000 0.938 28 K CB -0.478 32.018 32.500 -0.006 0.000 0.718 28 K HN 0.327 nan 8.250 nan 0.000 0.442 29 K N -1.015 119.340 120.400 -0.075 0.000 2.103 29 K HA -0.046 4.278 4.320 0.008 0.000 0.204 29 K C 2.048 178.559 176.600 -0.147 0.000 1.052 29 K CA 1.049 57.281 56.287 -0.092 0.000 0.945 29 K CB -0.166 32.302 32.500 -0.053 0.000 0.722 29 K HN 0.652 nan 8.250 nan 0.000 0.443 30 W N 2.335 123.345 121.300 -0.483 0.000 2.338 30 W HA -0.210 4.454 4.660 0.006 0.000 0.304 30 W C 0.981 177.339 176.519 -0.270 0.000 1.212 30 W CA 1.458 58.488 57.345 -0.524 0.000 1.264 30 W CB 0.218 29.134 29.460 -0.906 0.000 1.142 30 W HN 0.067 nan 8.180 nan 0.000 0.512 31 E N -0.297 119.791 120.200 -0.186 0.000 2.318 31 E HA -0.093 4.262 4.350 0.008 0.000 0.193 31 E C 0.106 176.588 176.600 -0.198 0.000 0.998 31 E CA 0.667 56.942 56.400 -0.208 0.000 0.859 31 E CB -0.444 29.226 29.700 -0.051 0.000 0.812 31 E HN 0.113 nan 8.360 nan 0.000 0.492 32 N N 1.132 119.736 118.700 -0.160 0.000 2.844 32 N HA 0.186 4.930 4.740 0.008 0.000 0.268 32 N C -2.849 172.583 175.510 -0.130 0.000 1.574 32 N CA -1.963 51.010 53.050 -0.128 0.000 0.838 32 N CB 0.844 39.284 38.487 -0.078 0.000 1.177 32 N HN -0.217 nan 8.380 nan 0.000 0.495 33 P HA 0.132 nan 4.420 nan 0.000 0.268 33 P C -0.582 176.656 177.300 -0.103 0.000 1.204 33 P CA -0.270 62.736 63.100 -0.157 0.000 0.768 33 P CB 0.596 32.167 31.700 -0.215 0.000 0.842 34 A N 3.758 126.532 122.820 -0.077 0.000 2.546 34 A HA 0.085 4.410 4.320 0.008 0.000 0.243 34 A C 0.126 177.680 177.584 -0.050 0.000 1.063 34 A CA 0.526 52.538 52.037 -0.042 0.000 0.757 34 A CB -0.408 18.581 19.000 -0.020 0.000 0.991 34 A HN 0.570 nan 8.150 nan 0.000 0.503 35 Q N 0.814 120.612 119.800 -0.004 0.000 2.359 35 Q HA 0.336 4.681 4.340 0.008 0.000 0.274 35 Q C -0.426 175.634 176.000 0.099 0.000 1.074 35 Q CA -0.881 54.938 55.803 0.026 0.000 0.810 35 Q CB 1.742 30.494 28.738 0.024 0.000 1.342 35 Q HN 0.925 nan 8.270 nan 0.000 0.427 36 N N 0.361 119.166 118.700 0.174 0.000 2.738 36 N HA -0.165 4.580 4.740 0.008 0.000 0.249 36 N C -0.032 175.588 175.510 0.183 0.000 1.047 36 N CA 1.275 54.452 53.050 0.211 0.000 0.707 36 N CB -0.848 37.730 38.487 0.153 0.000 0.937 36 N HN 0.738 nan 8.380 nan 0.000 0.545 37 T N -3.378 111.323 114.554 0.244 0.000 3.086 37 T HA 0.670 5.025 4.350 0.008 0.000 0.250 37 T C 0.679 175.505 174.700 0.209 0.000 1.074 37 T CA 0.420 62.669 62.100 0.248 0.000 0.988 37 T CB 0.490 69.556 68.868 0.329 0.000 0.988 37 T HN 0.597 nan 8.240 nan 0.000 0.530 38 A N 0.201 123.087 122.820 0.109 0.000 2.524 38 A HA 0.712 5.037 4.320 0.008 0.000 0.303 38 A C -1.631 175.511 177.584 -0.736 0.000 1.195 38 A CA -0.897 50.983 52.037 -0.262 0.000 0.651 38 A CB 1.038 19.850 19.000 -0.313 0.000 1.323 38 A HN 0.399 nan 8.150 nan 0.000 0.479 39 H N -0.248 118.198 119.070 -1.039 0.000 2.961 39 H HA 0.409 4.970 4.556 0.007 0.000 0.371 39 H C 0.103 174.930 175.328 -0.834 0.000 1.190 39 H CA -0.456 54.948 56.048 -1.074 0.000 1.138 39 H CB 1.969 31.446 29.762 -0.474 0.000 1.816 39 H HN 0.549 nan 8.280 nan 0.000 0.551 40 L N 1.706 122.490 121.223 -0.731 0.000 2.079 40 L HA -0.195 4.149 4.340 0.008 0.000 0.210 40 L C 1.470 178.424 176.870 0.140 0.000 1.081 40 L CA 2.312 57.071 54.840 -0.136 0.000 0.752 40 L CB -0.255 41.656 42.059 -0.248 0.000 0.896 40 L HN 0.692 nan 8.230 nan 0.000 0.433 41 D N -1.575 118.966 120.400 0.235 0.000 2.378 41 D HA -0.203 4.441 4.640 0.008 0.000 0.227 41 D C 1.595 177.828 176.300 -0.111 0.000 1.012 41 D CA 0.573 54.613 54.000 0.067 0.000 0.905 41 D CB -0.232 40.574 40.800 0.009 0.000 0.895 41 D HN 0.390 nan 8.370 nan 0.000 0.532 42 Q N -0.987 118.672 119.800 -0.235 0.000 2.403 42 Q HA 0.201 4.545 4.340 0.008 0.000 0.203 42 Q C -0.647 174.798 176.000 -0.925 0.000 0.932 42 Q CA 0.190 55.592 55.803 -0.669 0.000 0.945 42 Q CB 0.106 28.296 28.738 -0.914 0.000 1.045 42 Q HN 0.288 nan 8.270 nan 0.000 0.511 43 F N -0.186 119.704 119.950 -0.100 0.000 2.565 43 F HA 0.311 4.842 4.527 0.007 0.000 0.313 43 F C -0.082 175.715 175.800 -0.005 0.000 1.091 43 F CA -1.198 56.792 58.000 -0.017 0.000 0.915 43 F CB 1.581 40.624 39.000 0.072 0.000 1.208 43 F HN -0.213 nan 8.300 nan 0.000 0.453 44 E N 3.151 123.455 120.200 0.174 0.000 2.146 44 E HA 0.328 4.683 4.350 0.008 0.000 0.282 44 E C -0.670 176.018 176.600 0.146 0.000 0.989 44 E CA -0.674 55.796 56.400 0.116 0.000 0.799 44 E CB 0.815 30.552 29.700 0.060 0.000 1.088 44 E HN 0.589 nan 8.360 nan 0.000 0.397 45 R N 4.429 124.998 120.500 0.116 0.000 2.265 45 R HA 0.272 4.616 4.340 0.008 0.000 0.314 45 R C 0.766 177.109 176.300 0.071 0.000 1.053 45 R CA 0.057 56.214 56.100 0.094 0.000 0.931 45 R CB 0.832 31.180 30.300 0.080 0.000 1.024 45 R HN 0.625 nan 8.270 nan 0.000 0.457 46 I N 1.178 121.782 120.570 0.056 0.000 3.132 46 I HA 0.157 4.332 4.170 0.008 0.000 0.255 46 I C 0.312 176.442 176.117 0.020 0.000 1.118 46 I CA 0.141 61.465 61.300 0.041 0.000 1.463 46 I CB 0.310 38.336 38.000 0.042 0.000 1.356 46 I HN 0.371 nan 8.210 nan 0.000 0.463 47 K N 0.442 120.839 120.400 -0.005 0.000 2.569 47 K HA 0.279 4.604 4.320 0.008 0.000 0.259 47 K C -1.171 175.413 176.600 -0.026 0.000 0.932 47 K CA -0.386 55.899 56.287 -0.004 0.000 0.833 47 K CB 2.001 34.496 32.500 -0.009 0.000 1.340 47 K HN -0.154 nan 8.250 nan 0.000 0.429 48 T N 4.606 119.170 114.554 0.016 0.000 2.814 48 T HA 0.191 4.546 4.350 0.008 0.000 0.297 48 T C 1.101 175.801 174.700 0.001 0.000 0.956 48 T CA -0.100 61.992 62.100 -0.012 0.000 1.123 48 T CB 0.314 69.190 68.868 0.012 0.000 0.902 48 T HN 0.463 nan 8.240 nan 0.000 0.528 49 L N 2.385 123.535 121.223 -0.123 0.000 2.554 49 L HA 0.414 4.759 4.340 0.008 0.000 0.225 49 L C 1.314 178.146 176.870 -0.064 0.000 1.104 49 L CA -0.171 54.580 54.840 -0.148 0.000 0.866 49 L CB -0.010 41.785 42.059 -0.440 0.000 1.047 49 L HN 0.791 nan 8.230 nan 0.000 0.468 50 G N -0.577 107.983 108.800 -0.401 0.000 2.338 50 G HA2 0.431 4.396 3.960 0.008 0.000 0.295 50 G HA3 0.431 4.396 3.960 0.008 0.000 0.295 50 G C -1.198 173.363 174.900 -0.566 0.000 1.461 50 G CA -0.038 44.664 45.100 -0.664 0.000 0.817 50 G HN -0.103 nan 8.290 nan 0.000 0.556 51 T N -2.378 111.884 114.554 -0.486 0.000 2.887 51 T HA 0.955 5.310 4.350 0.008 0.000 0.292 51 T C 0.245 174.844 174.700 -0.168 0.000 1.087 51 T CA 0.015 61.945 62.100 -0.283 0.000 1.009 51 T CB 2.038 70.758 68.868 -0.247 0.000 1.203 51 T HN 2.128 nan 8.240 nan 0.000 0.518 52 G N -0.303 108.406 108.800 -0.151 0.000 2.749 52 G HA2 0.498 4.463 3.960 0.008 0.000 0.300 52 G HA3 0.498 4.463 3.960 0.008 0.000 0.300 52 G C 0.530 175.277 174.900 -0.255 0.000 1.352 52 G CA -0.165 44.831 45.100 -0.172 0.000 0.789 52 G HN 0.658 nan 8.290 nan 0.000 0.509 53 S N -0.511 114.923 115.700 -0.444 0.000 2.365 53 S HA -0.114 4.361 4.470 0.008 0.000 0.225 53 S C 1.569 175.797 174.600 -0.620 0.000 1.039 53 S CA 1.919 59.711 58.200 -0.681 0.000 1.033 53 S CB -0.335 62.116 63.200 -1.249 0.000 0.887 53 S HN 0.406 nan 8.310 nan 0.000 0.447 54 F N 0.639 120.550 119.950 -0.065 0.000 2.695 54 F HA 0.506 5.038 4.527 0.008 0.000 0.303 54 F C 1.473 177.205 175.800 -0.114 0.000 1.091 54 F CA -0.111 57.835 58.000 -0.090 0.000 1.300 54 F CB -0.065 38.871 39.000 -0.106 0.000 1.071 54 F HN 0.343 nan 8.300 nan 0.000 0.578 55 G N 0.586 109.366 108.800 -0.032 0.000 2.520 55 G HA2 0.324 4.288 3.960 0.008 0.000 0.067 55 G HA3 0.324 4.288 3.960 0.008 0.000 0.067 55 G C -1.041 173.805 174.900 -0.091 0.000 0.977 55 G CA -0.478 44.586 45.100 -0.059 0.000 1.152 55 G HN 0.211 nan 8.290 nan 0.000 0.479 56 R N -1.145 119.300 120.500 -0.092 0.000 2.716 56 R HA 0.681 5.025 4.340 0.008 0.000 0.271 56 R C -2.054 174.194 176.300 -0.086 0.000 1.028 56 R CA -0.696 55.337 56.100 -0.111 0.000 0.883 56 R CB 1.456 31.688 30.300 -0.113 0.000 1.250 56 R HN 0.699 nan 8.270 nan 0.000 0.465 57 V N 2.492 122.348 119.914 -0.096 0.000 2.417 57 V HA 0.478 4.603 4.120 0.008 0.000 0.291 57 V C -0.042 176.006 176.094 -0.077 0.000 1.024 57 V CA -0.563 61.703 62.300 -0.057 0.000 0.861 57 V CB 1.477 33.286 31.823 -0.023 0.000 0.985 57 V HN 0.630 nan 8.190 nan 0.000 0.436 58 M N 4.650 124.221 119.600 -0.048 0.000 2.528 58 M HA 0.503 4.988 4.480 0.008 0.000 0.321 58 M C -0.609 175.648 176.300 -0.071 0.000 1.153 58 M CA -0.701 54.564 55.300 -0.059 0.000 0.951 58 M CB 2.350 34.939 32.600 -0.018 0.000 1.705 58 M HN 0.415 nan 8.290 nan 0.000 0.451 59 L N 4.173 125.307 121.223 -0.150 0.000 2.462 59 L HA 0.338 4.683 4.340 0.008 0.000 0.272 59 L C -0.656 176.199 176.870 -0.025 0.000 1.166 59 L CA -0.123 54.589 54.840 -0.212 0.000 0.880 59 L CB 0.389 42.233 42.059 -0.358 0.000 1.142 59 L HN 0.656 nan 8.230 nan 0.000 0.473 60 V N 2.322 122.287 119.914 0.084 0.000 3.141 60 V HA 0.619 4.744 4.120 0.008 0.000 0.312 60 V C -0.847 175.404 176.094 0.263 0.000 1.157 60 V CA -1.175 61.243 62.300 0.196 0.000 1.041 60 V CB 2.053 34.023 31.823 0.245 0.000 1.071 60 V HN 0.775 nan 8.190 nan 0.000 0.441 61 K N 0.845 121.377 120.400 0.220 0.000 2.450 61 K HA 0.436 4.761 4.320 0.008 0.000 0.257 61 K C -0.833 175.880 176.600 0.188 0.000 0.953 61 K CA -0.625 55.682 56.287 0.033 0.000 0.844 61 K CB 0.875 33.281 32.500 -0.156 0.000 1.103 61 K HN 1.053 nan 8.250 nan 0.000 0.429 62 H N 4.569 123.749 119.070 0.182 0.000 3.082 62 H HA 0.024 4.585 4.556 0.008 0.000 0.275 62 H C 0.922 176.184 175.328 -0.110 0.000 1.032 62 H CA 0.574 56.626 56.048 0.006 0.000 1.477 62 H CB 0.609 30.538 29.762 0.279 0.000 1.520 62 H HN 0.719 nan 8.280 nan 0.000 0.521 63 M N 2.843 122.187 119.600 -0.427 0.000 2.175 63 M HA -0.132 4.352 4.480 0.008 0.000 0.264 63 M C 2.307 178.467 176.300 -0.233 0.000 1.063 63 M CA 1.492 56.628 55.300 -0.274 0.000 1.119 63 M CB -0.011 32.429 32.600 -0.267 0.000 1.377 63 M HN 0.743 nan 8.290 nan 0.000 0.415 64 E N -0.225 119.757 120.200 -0.362 0.000 2.077 64 E HA -0.190 4.165 4.350 0.008 0.000 0.193 64 E C 1.730 178.338 176.600 0.014 0.000 0.989 64 E CA 1.911 58.211 56.400 -0.166 0.000 0.800 64 E CB 0.133 29.724 29.700 -0.183 0.000 0.746 64 E HN 0.595 nan 8.360 nan 0.000 0.452 65 T N -4.016 110.646 114.554 0.179 0.000 3.014 65 T HA 0.241 4.596 4.350 0.008 0.000 0.250 65 T C 1.426 176.182 174.700 0.093 0.000 1.060 65 T CA 0.629 62.834 62.100 0.175 0.000 1.040 65 T CB 0.596 69.619 68.868 0.259 0.000 0.971 65 T HN 0.267 nan 8.240 nan 0.000 0.497 66 G N 2.049 110.883 108.800 0.057 0.000 2.179 66 G HA2 -0.250 3.715 3.960 0.008 0.000 0.257 66 G HA3 -0.250 3.715 3.960 0.008 0.000 0.257 66 G C -0.129 174.728 174.900 -0.072 0.000 1.010 66 G CA -0.076 45.010 45.100 -0.024 0.000 0.736 66 G HN 0.589 nan 8.290 nan 0.000 0.513 67 N N 0.646 119.343 118.700 -0.005 0.000 2.529 67 N HA 0.289 5.034 4.740 0.008 0.000 0.278 67 N C 0.196 175.527 175.510 -0.298 0.000 1.146 67 N CA -0.134 52.840 53.050 -0.127 0.000 0.980 67 N CB 0.383 38.789 38.487 -0.135 0.000 1.124 67 N HN 0.321 nan 8.380 nan 0.000 0.458 68 H N 1.861 120.830 119.070 -0.168 0.000 2.582 68 H HA 0.240 4.801 4.556 0.008 0.000 0.345 68 H C -0.472 174.647 175.328 -0.348 0.000 1.104 68 H CA 0.467 56.438 56.048 -0.129 0.000 1.390 68 H CB 0.728 30.480 29.762 -0.017 0.000 1.461 68 H HN 0.467 nan 8.280 nan 0.000 0.551 69 Y N -0.780 119.705 120.300 0.308 0.000 2.669 69 Y HA 0.471 5.026 4.550 0.008 0.000 0.335 69 Y C -0.294 175.706 175.900 0.166 0.000 1.116 69 Y CA -1.152 57.112 58.100 0.274 0.000 1.081 69 Y CB 1.464 40.099 38.460 0.293 0.000 1.297 69 Y HN 0.664 nan 8.280 nan 0.000 0.484 70 A N 2.211 125.250 122.820 0.366 0.000 2.285 70 A HA 0.636 4.960 4.320 0.008 0.000 0.310 70 A C -0.963 176.705 177.584 0.140 0.000 1.266 70 A CA -0.577 51.580 52.037 0.201 0.000 0.832 70 A CB 0.223 19.377 19.000 0.257 0.000 1.163 70 A HN 0.748 nan 8.150 nan 0.000 0.499 71 M N 3.529 123.167 119.600 0.063 0.000 2.149 71 M HA 0.356 4.841 4.480 0.008 0.000 0.342 71 M C -0.347 175.957 176.300 0.006 0.000 1.068 71 M CA -0.391 54.914 55.300 0.008 0.000 0.991 71 M CB 0.785 33.350 32.600 -0.059 0.000 1.596 71 M HN 0.647 nan 8.290 nan 0.000 0.439 72 K N 5.814 126.217 120.400 0.004 0.000 2.258 72 K HA 0.491 4.816 4.320 0.008 0.000 0.284 72 K C -1.448 175.100 176.600 -0.088 0.000 1.051 72 K CA -0.287 55.987 56.287 -0.022 0.000 0.923 72 K CB 0.673 33.179 32.500 0.010 0.000 1.046 72 K HN 0.734 nan 8.250 nan 0.000 0.474 73 I N 6.319 126.813 120.570 -0.127 0.000 2.389 73 I HA 0.296 4.470 4.170 0.008 0.000 0.288 73 I C -0.753 175.204 176.117 -0.266 0.000 0.999 73 I CA -0.759 60.376 61.300 -0.275 0.000 1.129 73 I CB 1.309 39.222 38.000 -0.145 0.000 1.288 73 I HN 0.380 nan 8.210 nan 0.000 0.444 74 L N 5.080 126.068 121.223 -0.392 0.000 2.362 74 L HA 0.446 4.790 4.340 0.008 0.000 0.275 74 L C -0.504 176.146 176.870 -0.366 0.000 0.998 74 L CA -0.727 53.951 54.840 -0.269 0.000 0.820 74 L CB 2.046 43.963 42.059 -0.237 0.000 1.270 74 L HN 0.529 nan 8.230 nan 0.000 0.415 75 D N 3.122 123.392 120.400 -0.217 0.000 2.336 75 D HA 0.076 4.721 4.640 0.008 0.000 0.249 75 D C 0.793 176.915 176.300 -0.296 0.000 1.213 75 D CA -0.004 53.862 54.000 -0.224 0.000 0.870 75 D CB 1.327 42.068 40.800 -0.098 0.000 1.076 75 D HN 0.464 nan 8.370 nan 0.000 0.483 76 K N 2.464 122.609 120.400 -0.425 0.000 2.103 76 K HA -0.192 4.133 4.320 0.008 0.000 0.207 76 K C 1.841 178.305 176.600 -0.226 0.000 1.048 76 K CA 1.247 57.203 56.287 -0.552 0.000 0.930 76 K CB 0.218 32.318 32.500 -0.667 0.000 0.716 76 K HN 0.555 nan 8.250 nan 0.000 0.444 77 Q N 0.595 120.311 119.800 -0.139 0.000 2.079 77 Q HA -0.122 4.223 4.340 0.008 0.000 0.200 77 Q C 1.926 177.891 176.000 -0.059 0.000 0.974 77 Q CA 1.265 57.033 55.803 -0.058 0.000 0.840 77 Q CB 0.037 28.753 28.738 -0.036 0.000 0.898 77 Q HN 0.238 nan 8.270 nan 0.000 0.430 78 K N 0.114 120.478 120.400 -0.060 0.000 2.097 78 K HA -0.120 4.204 4.320 0.008 0.000 0.206 78 K C 2.098 178.575 176.600 -0.204 0.000 1.049 78 K CA 1.222 57.517 56.287 0.015 0.000 0.933 78 K CB -0.126 32.479 32.500 0.174 0.000 0.717 78 K HN 0.045 nan 8.250 nan 0.000 0.442 79 V N 1.162 120.720 119.914 -0.593 0.000 2.295 79 V HA -0.225 3.899 4.120 0.008 0.000 0.246 79 V C 2.315 178.167 176.094 -0.403 0.000 1.049 79 V CA 1.515 63.164 62.300 -1.085 0.000 1.024 79 V CB -0.310 31.122 31.823 -0.652 0.000 0.648 79 V HN 0.081 nan 8.190 nan 0.000 0.447 80 V N -0.503 119.329 119.914 -0.136 0.000 2.358 80 V HA -0.256 3.869 4.120 0.008 0.000 0.246 80 V C 2.421 178.493 176.094 -0.036 0.000 1.047 80 V CA 1.943 64.215 62.300 -0.046 0.000 1.035 80 V CB -0.654 31.177 31.823 0.015 0.000 0.658 80 V HN 0.512 nan 8.190 nan 0.000 0.452 81 K N -0.491 119.896 120.400 -0.022 0.000 2.152 81 K HA -0.086 4.238 4.320 0.008 0.000 0.206 81 K C 1.764 178.394 176.600 0.051 0.000 1.048 81 K CA 1.168 57.468 56.287 0.021 0.000 0.933 81 K CB -0.111 32.414 32.500 0.041 0.000 0.721 81 K HN 0.362 nan 8.250 nan 0.000 0.447 82 L N 0.305 121.570 121.223 0.071 0.000 2.628 82 L HA 0.079 4.424 4.340 0.008 0.000 0.229 82 L C -0.130 176.799 176.870 0.098 0.000 1.137 82 L CA 0.151 55.075 54.840 0.139 0.000 0.909 82 L CB 0.219 42.486 42.059 0.347 0.000 1.137 82 L HN 0.148 nan 8.230 nan 0.000 0.470 83 K N 0.440 120.860 120.400 0.034 0.000 3.167 83 K HA -0.184 4.141 4.320 0.008 0.000 0.272 83 K C 0.071 176.717 176.600 0.075 0.000 1.137 83 K CA 0.263 56.573 56.287 0.038 0.000 0.800 83 K CB -1.010 31.524 32.500 0.056 0.000 1.253 83 K HN 0.337 nan 8.250 nan 0.000 0.497 84 Q N -0.365 119.455 119.800 0.035 0.000 2.186 84 Q HA 0.236 4.581 4.340 0.008 0.000 0.241 84 Q C 1.450 177.496 176.000 0.076 0.000 0.849 84 Q CA -0.040 55.833 55.803 0.117 0.000 1.053 84 Q CB 0.259 29.059 28.738 0.104 0.000 1.146 84 Q HN 0.457 nan 8.270 nan 0.000 0.475 85 I N 0.162 120.732 120.570 -0.000 0.000 2.226 85 I HA -0.280 3.895 4.170 0.008 0.000 0.245 85 I C 2.222 178.343 176.117 0.006 0.000 1.100 85 I CA 1.209 62.468 61.300 -0.069 0.000 1.374 85 I CB 0.147 37.970 38.000 -0.295 0.000 1.057 85 I HN 0.147 nan 8.210 nan 0.000 0.413 86 E N 0.478 120.688 120.200 0.017 0.000 2.072 86 E HA -0.214 4.140 4.350 0.008 0.000 0.191 86 E C 2.057 178.673 176.600 0.026 0.000 0.985 86 E CA 1.591 57.987 56.400 -0.007 0.000 0.801 86 E CB -0.150 29.521 29.700 -0.048 0.000 0.750 86 E HN 0.512 nan 8.360 nan 0.000 0.452 87 H N -1.222 117.873 119.070 0.042 0.000 2.352 87 H HA -0.094 4.466 4.556 0.008 0.000 0.299 87 H C 2.183 177.549 175.328 0.064 0.000 1.097 87 H CA 2.277 58.343 56.048 0.030 0.000 1.311 87 H CB -0.367 29.369 29.762 -0.044 0.000 1.377 87 H HN 0.333 nan 8.280 nan 0.000 0.504 88 T N -1.331 113.355 114.554 0.219 0.000 2.985 88 T HA -0.026 4.329 4.350 0.008 0.000 0.266 88 T C 2.034 176.909 174.700 0.293 0.000 1.076 88 T CA 0.600 62.839 62.100 0.232 0.000 1.135 88 T CB -0.354 68.634 68.868 0.201 0.000 0.890 88 T HN 0.213 nan 8.240 nan 0.000 0.480 89 L N 1.072 122.443 121.223 0.248 0.000 2.046 89 L HA -0.057 4.288 4.340 0.008 0.000 0.208 89 L C 2.837 179.789 176.870 0.138 0.000 1.077 89 L CA 1.218 56.181 54.840 0.205 0.000 0.747 89 L CB -0.770 41.352 42.059 0.106 0.000 0.896 89 L HN 0.254 nan 8.230 nan 0.000 0.432 90 N N 0.149 118.937 118.700 0.147 0.000 2.084 90 N HA -0.232 4.513 4.740 0.008 0.000 0.190 90 N C 1.748 177.396 175.510 0.229 0.000 1.030 90 N CA 1.388 54.553 53.050 0.192 0.000 0.849 90 N CB -0.193 38.395 38.487 0.167 0.000 1.012 90 N HN 0.411 nan 8.380 nan 0.000 0.423 91 E N 0.903 121.238 120.200 0.224 0.000 2.058 91 E HA -0.204 4.150 4.350 0.008 0.000 0.194 91 E C 1.871 178.581 176.600 0.182 0.000 0.997 91 E CA 1.163 57.716 56.400 0.255 0.000 0.801 91 E CB 0.074 29.918 29.700 0.240 0.000 0.746 91 E HN 0.093 nan 8.360 nan 0.000 0.450 92 K N 0.967 121.442 120.400 0.125 0.000 2.103 92 K HA -0.139 4.185 4.320 0.008 0.000 0.204 92 K C 2.273 178.826 176.600 -0.077 0.000 1.052 92 K CA 1.001 57.261 56.287 -0.045 0.000 0.945 92 K CB -0.198 32.107 32.500 -0.325 0.000 0.722 92 K HN 0.062 nan 8.250 nan 0.000 0.443 93 R N 0.486 120.972 120.500 -0.024 0.000 2.092 93 R HA -0.007 4.338 4.340 0.008 0.000 0.231 93 R C 2.379 178.788 176.300 0.182 0.000 1.119 93 R CA 1.126 57.210 56.100 -0.028 0.000 0.970 93 R CB -0.131 30.085 30.300 -0.140 0.000 0.864 93 R HN 0.177 nan 8.270 nan 0.000 0.440 94 I N 0.495 121.250 120.570 0.308 0.000 2.233 94 I HA -0.265 3.909 4.170 0.008 0.000 0.243 94 I C 2.328 178.526 176.117 0.134 0.000 1.093 94 I CA 0.886 62.412 61.300 0.376 0.000 1.380 94 I CB -0.211 38.014 38.000 0.376 0.000 1.067 94 I HN 0.229 nan 8.210 nan 0.000 0.413 95 L N 0.774 121.983 121.223 -0.025 0.000 2.012 95 L HA -0.279 4.066 4.340 0.008 0.000 0.210 95 L C 2.769 179.612 176.870 -0.045 0.000 1.073 95 L CA 1.840 56.590 54.840 -0.150 0.000 0.748 95 L CB -0.447 41.547 42.059 -0.107 0.000 0.891 95 L HN 0.406 nan 8.230 nan 0.000 0.431 96 Q N -0.471 119.316 119.800 -0.020 0.000 2.291 96 Q HA -0.138 4.206 4.340 0.008 0.000 0.206 96 Q C 1.603 177.619 176.000 0.028 0.000 0.976 96 Q CA 1.759 57.549 55.803 -0.022 0.000 0.875 96 Q CB -0.386 28.311 28.738 -0.068 0.000 0.927 96 Q HN 0.402 nan 8.270 nan 0.000 0.450 97 A N 0.545 123.428 122.820 0.104 0.000 2.140 97 A HA 0.364 4.688 4.320 0.008 0.000 0.209 97 A C 0.910 178.698 177.584 0.340 0.000 1.181 97 A CA 0.280 52.414 52.037 0.162 0.000 0.824 97 A CB 0.101 19.150 19.000 0.083 0.000 0.879 97 A HN 0.344 nan 8.150 nan 0.000 0.480 98 V N -1.625 118.477 119.914 0.314 0.000 3.134 98 V HA 0.737 4.862 4.120 0.008 0.000 0.313 98 V C -0.569 175.671 176.094 0.243 0.000 1.069 98 V CA -0.687 61.833 62.300 0.366 0.000 1.048 98 V CB 1.392 33.401 31.823 0.310 0.000 1.119 98 V HN 0.370 nan 8.190 nan 0.000 0.461 99 N N 0.909 119.768 118.700 0.266 0.000 2.905 99 N HA 0.480 5.225 4.740 0.008 0.000 0.255 99 N C -1.846 173.669 175.510 0.007 0.000 1.199 99 N CA -0.289 52.836 53.050 0.125 0.000 0.911 99 N CB 1.216 39.791 38.487 0.147 0.000 1.550 99 N HN 0.877 nan 8.380 nan 0.000 0.599 100 F N 4.039 123.820 119.950 -0.282 0.000 2.688 100 F HA 0.523 5.054 4.527 0.007 0.000 0.308 100 F C -1.956 173.644 175.800 -0.334 0.000 1.117 100 F CA -1.628 56.122 58.000 -0.417 0.000 0.976 100 F CB 1.955 40.537 39.000 -0.696 0.000 1.291 100 F HN 0.254 nan 8.300 nan 0.000 0.439 101 P HA -0.085 nan 4.420 nan 0.000 0.218 101 P C 0.487 177.467 177.300 -0.533 0.000 1.148 101 P CA 1.536 64.081 63.100 -0.925 0.000 0.822 101 P CB 0.022 30.761 31.700 -1.602 0.000 0.784 102 F N -1.703 118.193 119.950 -0.090 0.000 2.647 102 F HA 0.281 4.814 4.527 0.010 0.000 0.300 102 F C 0.680 176.578 175.800 0.164 0.000 1.106 102 F CA -0.758 57.285 58.000 0.071 0.000 1.313 102 F CB -0.729 38.343 39.000 0.119 0.000 1.007 102 F HN -0.209 nan 8.300 nan 0.000 0.536 103 L N 0.630 122.015 121.223 0.270 0.000 2.307 103 L HA 0.421 4.765 4.340 0.008 0.000 0.284 103 L C 0.099 177.082 176.870 0.187 0.000 1.023 103 L CA -1.031 53.970 54.840 0.268 0.000 0.810 103 L CB 2.085 44.288 42.059 0.241 0.000 1.231 103 L HN -0.235 nan 8.230 nan 0.000 0.423 104 V N 4.640 124.687 119.914 0.222 0.000 2.617 104 V HA -0.031 4.094 4.120 0.008 0.000 0.304 104 V C 0.390 176.553 176.094 0.116 0.000 1.040 104 V CA 0.169 62.575 62.300 0.178 0.000 1.149 104 V CB 0.958 32.912 31.823 0.218 0.000 0.914 104 V HN 0.775 nan 8.190 nan 0.000 0.487 105 K N 5.857 126.311 120.400 0.090 0.000 2.201 105 K HA 0.393 4.718 4.320 0.008 0.000 0.278 105 K C -0.771 175.848 176.600 0.032 0.000 1.027 105 K CA -0.804 55.509 56.287 0.043 0.000 0.909 105 K CB 1.258 33.777 32.500 0.030 0.000 1.062 105 K HN 0.652 nan 8.250 nan 0.000 0.465 106 L N 4.786 126.003 121.223 -0.011 0.000 2.290 106 L HA 0.137 4.481 4.340 0.008 0.000 0.284 106 L C 0.805 177.593 176.870 -0.137 0.000 1.078 106 L CA 0.530 55.346 54.840 -0.040 0.000 0.815 106 L CB 0.989 43.025 42.059 -0.037 0.000 1.162 106 L HN 0.796 nan 8.230 nan 0.000 0.435 107 E N 4.461 124.505 120.200 -0.260 0.000 2.127 107 E HA 0.137 4.492 4.350 0.008 0.000 0.191 107 E C -0.524 175.538 176.600 -0.896 0.000 0.964 107 E CA 0.856 56.845 56.400 -0.684 0.000 0.832 107 E CB 0.290 29.375 29.700 -1.025 0.000 0.790 107 E HN 0.487 nan 8.360 nan 0.000 0.465 108 F N -0.420 119.513 119.950 -0.028 0.000 2.662 108 F HA 0.386 4.916 4.527 0.005 0.000 0.312 108 F C -0.173 175.683 175.800 0.093 0.000 1.113 108 F CA -1.135 56.912 58.000 0.079 0.000 0.951 108 F CB 1.820 40.941 39.000 0.201 0.000 1.344 108 F HN -0.255 nan 8.300 nan 0.000 0.462 109 S N 1.073 117.005 115.700 0.387 0.000 2.550 109 S HA 0.923 5.398 4.470 0.008 0.000 0.270 109 S C -1.478 173.386 174.600 0.440 0.000 1.145 109 S CA -0.643 57.703 58.200 0.243 0.000 0.852 109 S CB 2.087 65.299 63.200 0.020 0.000 1.119 109 S HN 1.068 nan 8.310 nan 0.000 0.465 110 F N -0.965 119.203 119.950 0.363 0.000 2.926 110 F HA 0.837 5.368 4.527 0.007 0.000 0.321 110 F C -1.514 174.532 175.800 0.411 0.000 1.168 110 F CA -1.065 57.123 58.000 0.315 0.000 0.890 110 F CB 0.783 39.866 39.000 0.139 0.000 1.357 110 F HN 0.913 nan 8.300 nan 0.000 0.468 111 K N -0.251 120.421 120.400 0.453 0.000 2.536 111 K HA 0.733 5.058 4.320 0.008 0.000 0.269 111 K C -2.189 174.572 176.600 0.269 0.000 0.965 111 K CA -0.733 55.697 56.287 0.239 0.000 0.860 111 K CB 3.013 35.520 32.500 0.011 0.000 1.423 111 K HN 0.781 nan 8.250 nan 0.000 0.438 112 D N -0.014 120.510 120.400 0.207 0.000 2.784 112 D HA 0.236 4.881 4.640 0.008 0.000 0.256 112 D C 0.333 176.658 176.300 0.042 0.000 1.129 112 D CA -0.544 53.533 54.000 0.128 0.000 1.102 112 D CB -0.083 40.800 40.800 0.137 0.000 1.330 112 D HN 0.448 nan 8.370 nan 0.000 0.626 113 N N -0.569 118.154 118.700 0.038 0.000 2.094 113 N HA -0.107 4.638 4.740 0.008 0.000 0.191 113 N C 1.415 176.904 175.510 -0.035 0.000 1.023 113 N CA 1.560 54.616 53.050 0.010 0.000 0.857 113 N CB -0.275 38.225 38.487 0.021 0.000 1.013 113 N HN 0.346 nan 8.380 nan 0.000 0.426 114 S N -0.383 115.291 115.700 -0.044 0.000 2.499 114 S HA 0.198 4.673 4.470 0.008 0.000 0.225 114 S C 0.264 174.733 174.600 -0.218 0.000 1.050 114 S CA -0.169 57.973 58.200 -0.097 0.000 0.928 114 S CB 0.488 63.657 63.200 -0.052 0.000 0.803 114 S HN 0.281 nan 8.310 nan 0.000 0.506 115 N N 0.400 118.938 118.700 -0.269 0.000 2.405 115 N HA 0.538 5.282 4.740 0.008 0.000 0.285 115 N C -1.405 173.661 175.510 -0.739 0.000 1.262 115 N CA -0.484 52.234 53.050 -0.552 0.000 0.773 115 N CB 1.257 39.315 38.487 -0.715 0.000 1.490 115 N HN 0.043 nan 8.380 nan 0.000 0.486 116 L N 1.047 121.690 121.223 -0.966 0.000 2.325 116 L HA 0.541 4.885 4.340 0.008 0.000 0.278 116 L C -1.093 175.163 176.870 -1.023 0.000 1.023 116 L CA -0.763 53.451 54.840 -1.044 0.000 0.811 116 L CB 0.818 42.141 42.059 -1.226 0.000 1.249 116 L HN 0.428 nan 8.230 nan 0.000 0.431 117 Y N 2.204 122.213 120.300 -0.485 0.000 2.406 117 Y HA 0.601 5.156 4.550 0.008 0.000 0.340 117 Y C -0.246 175.477 175.900 -0.295 0.000 0.975 117 Y CA -0.638 57.135 58.100 -0.544 0.000 1.056 117 Y CB 2.207 39.896 38.460 -1.285 0.000 1.210 117 Y HN 0.413 nan 8.280 nan 0.000 0.448 118 M N 3.872 123.451 119.600 -0.036 0.000 2.151 118 M HA 0.468 4.953 4.480 0.008 0.000 0.290 118 M C -1.535 174.771 176.300 0.011 0.000 0.965 118 M CA -0.736 54.584 55.300 0.033 0.000 0.930 118 M CB 1.865 34.524 32.600 0.098 0.000 1.560 118 M HN 0.318 nan 8.290 nan 0.000 0.438 119 V N 4.968 124.899 119.914 0.028 0.000 2.350 119 V HA 0.494 4.619 4.120 0.008 0.000 0.276 119 V C -0.031 176.088 176.094 0.041 0.000 1.028 119 V CA -0.167 62.151 62.300 0.030 0.000 0.860 119 V CB 1.219 33.078 31.823 0.060 0.000 0.990 119 V HN 0.896 nan 8.190 nan 0.000 0.453 120 M N 3.216 122.890 119.600 0.125 0.000 2.777 120 M HA 0.480 4.965 4.480 0.008 0.000 0.307 120 M C 0.244 176.734 176.300 0.317 0.000 1.228 120 M CA -0.698 54.699 55.300 0.161 0.000 0.871 120 M CB 1.965 34.670 32.600 0.174 0.000 1.721 120 M HN 0.786 nan 8.290 nan 0.000 0.487 121 E N 0.993 121.369 120.200 0.293 0.000 2.413 121 E HA -0.041 4.313 4.350 0.008 0.000 0.263 121 E C -1.457 175.355 176.600 0.353 0.000 1.015 121 E CA -0.255 56.358 56.400 0.356 0.000 0.916 121 E CB 0.558 30.395 29.700 0.227 0.000 0.947 121 E HN 0.526 nan 8.360 nan 0.000 0.440 122 Y N 3.578 123.998 120.300 0.200 0.000 2.359 122 Y HA 0.263 4.817 4.550 0.007 0.000 0.334 122 Y C -0.928 175.076 175.900 0.175 0.000 1.058 122 Y CA -0.986 57.213 58.100 0.165 0.000 1.244 122 Y CB 0.817 39.353 38.460 0.127 0.000 1.187 122 Y HN 0.321 nan 8.280 nan 0.000 0.510 123 V N 10.286 130.117 119.914 -0.138 0.000 2.275 123 V HA 0.243 4.368 4.120 0.008 0.000 0.272 123 V C -1.788 174.152 176.094 -0.257 0.000 1.028 123 V CA -1.232 60.986 62.300 -0.137 0.000 0.810 123 V CB 1.186 33.068 31.823 0.098 0.000 1.043 123 V HN 0.743 nan 8.190 nan 0.000 0.453 124 P HA 0.050 nan 4.420 nan 0.000 0.240 124 P C 1.427 178.745 177.300 0.030 0.000 1.190 124 P CA 0.622 63.510 63.100 -0.354 0.000 0.781 124 P CB 0.512 32.008 31.700 -0.340 0.000 0.931 125 G N -0.066 108.739 108.800 0.008 0.000 2.679 125 G HA2 0.253 4.218 3.960 0.008 0.000 0.212 125 G HA3 0.253 4.218 3.960 0.008 0.000 0.212 125 G C 0.854 175.809 174.900 0.091 0.000 1.137 125 G CA 0.480 45.624 45.100 0.074 0.000 0.787 125 G HN 0.618 nan 8.290 nan 0.000 0.534 126 G N -0.433 108.222 108.800 -0.242 0.000 2.795 126 G HA2 -0.168 3.797 3.960 0.008 0.000 0.664 126 G HA3 -0.168 3.797 3.960 0.008 0.000 0.664 126 G C -0.442 174.345 174.900 -0.189 0.000 1.381 126 G CA -0.459 44.231 45.100 -0.683 0.000 0.853 126 G HN 0.446 nan 8.290 nan 0.000 0.545 127 E N 0.069 120.140 120.200 -0.215 0.000 2.360 127 E HA 0.270 4.625 4.350 0.008 0.000 0.269 127 E C 1.739 178.370 176.600 0.051 0.000 1.022 127 E CA -0.043 56.371 56.400 0.024 0.000 0.887 127 E CB 0.997 30.767 29.700 0.117 0.000 0.990 127 E HN 0.556 nan 8.360 nan 0.000 0.426 128 M N 3.976 123.659 119.600 0.138 0.000 2.108 128 M HA -0.244 4.240 4.480 0.008 0.000 0.257 128 M C 1.778 178.191 176.300 0.188 0.000 1.071 128 M CA 1.739 57.153 55.300 0.190 0.000 1.093 128 M CB -0.150 32.503 32.600 0.088 0.000 1.345 128 M HN 0.736 nan 8.290 nan 0.000 0.403 129 F N 0.698 120.663 119.950 0.024 0.000 2.087 129 F HA -0.290 4.242 4.527 0.008 0.000 0.299 129 F C 2.167 177.935 175.800 -0.053 0.000 1.100 129 F CA 2.412 60.410 58.000 -0.002 0.000 1.226 129 F CB -0.620 38.384 39.000 0.006 0.000 0.983 129 F HN 0.182 nan 8.300 nan 0.000 0.479 130 S N -0.306 115.366 115.700 -0.046 0.000 2.356 130 S HA -0.220 4.255 4.470 0.008 0.000 0.223 130 S C 1.804 176.215 174.600 -0.316 0.000 1.032 130 S CA 1.372 59.421 58.200 -0.252 0.000 1.005 130 S CB -0.737 62.311 63.200 -0.253 0.000 0.867 130 S HN 0.562 nan 8.310 nan 0.000 0.449 131 H N 0.484 119.522 119.070 -0.054 0.000 2.389 131 H HA 0.070 4.631 4.556 0.008 0.000 0.299 131 H C 2.211 177.484 175.328 -0.092 0.000 1.081 131 H CA 0.979 56.983 56.048 -0.072 0.000 1.345 131 H CB -0.645 29.041 29.762 -0.127 0.000 1.393 131 H HN 0.232 nan 8.280 nan 0.000 0.520 132 L N 1.176 122.378 121.223 -0.035 0.000 2.056 132 L HA -0.103 4.242 4.340 0.008 0.000 0.207 132 L C 2.404 179.041 176.870 -0.389 0.000 1.078 132 L CA 1.421 56.024 54.840 -0.394 0.000 0.749 132 L CB -0.251 41.543 42.059 -0.441 0.000 0.901 132 L HN -0.057 nan 8.230 nan 0.000 0.433 133 R N -0.353 119.893 120.500 -0.423 0.000 2.066 133 R HA -0.112 4.232 4.340 0.008 0.000 0.232 133 R C 2.357 178.506 176.300 -0.253 0.000 1.131 133 R CA 1.508 57.367 56.100 -0.401 0.000 0.955 133 R CB -0.787 29.148 30.300 -0.607 0.000 0.851 133 R HN 0.438 nan 8.270 nan 0.000 0.432 134 R N 0.803 121.178 120.500 -0.209 0.000 2.082 134 R HA -0.076 4.269 4.340 0.008 0.000 0.234 134 R C 2.287 178.531 176.300 -0.094 0.000 1.136 134 R CA 1.695 57.725 56.100 -0.116 0.000 0.935 134 R CB -0.388 29.874 30.300 -0.063 0.000 0.842 134 R HN 0.142 nan 8.270 nan 0.000 0.430 135 I N -0.548 119.962 120.570 -0.100 0.000 2.394 135 I HA -0.085 4.089 4.170 0.008 0.000 0.251 135 I C 1.866 177.907 176.117 -0.126 0.000 1.136 135 I CA 1.322 62.568 61.300 -0.089 0.000 1.425 135 I CB -0.158 37.803 38.000 -0.064 0.000 1.079 135 I HN 0.759 nan 8.210 nan 0.000 0.425 136 G N 1.368 110.056 108.800 -0.186 0.000 3.211 136 G HA2 -0.235 3.729 3.960 0.008 0.000 0.206 136 G HA3 -0.235 3.729 3.960 0.008 0.000 0.206 136 G C 0.471 175.217 174.900 -0.257 0.000 1.418 136 G CA 0.087 45.081 45.100 -0.177 0.000 0.958 136 G HN 0.490 nan 8.290 nan 0.000 0.567 137 R N -0.745 119.579 120.500 -0.294 0.000 2.692 137 R HA 0.668 5.012 4.340 0.008 0.000 0.269 137 R C -1.476 174.633 176.300 -0.319 0.000 1.030 137 R CA -0.969 54.904 56.100 -0.377 0.000 0.882 137 R CB 0.527 30.716 30.300 -0.184 0.000 1.250 137 R HN 0.318 nan 8.270 nan 0.000 0.465 138 F N 0.962 120.812 119.950 -0.166 0.000 2.399 138 F HA 0.419 4.951 4.527 0.008 0.000 0.328 138 F C 1.004 176.747 175.800 -0.094 0.000 1.084 138 F CA -0.921 56.919 58.000 -0.266 0.000 1.053 138 F CB 1.646 40.393 39.000 -0.422 0.000 1.209 138 F HN 0.706 nan 8.300 nan 0.000 0.502 139 S N 0.582 116.371 115.700 0.148 0.000 2.576 139 S HA 0.046 4.521 4.470 0.008 0.000 0.272 139 S C 0.952 175.642 174.600 0.150 0.000 1.352 139 S CA -0.511 57.757 58.200 0.114 0.000 1.021 139 S CB 0.502 63.745 63.200 0.073 0.000 0.887 139 S HN 0.703 nan 8.310 nan 0.000 0.542 140 E N 1.656 121.933 120.200 0.127 0.000 2.086 140 E HA -0.168 4.187 4.350 0.008 0.000 0.200 140 E C -0.766 175.868 176.600 0.056 0.000 1.012 140 E CA 1.640 58.152 56.400 0.187 0.000 0.812 140 E CB -1.701 28.132 29.700 0.221 0.000 0.743 140 E HN 0.594 nan 8.360 nan 0.000 0.453 141 P HA -0.173 nan 4.420 nan 0.000 0.216 141 P C 1.159 178.380 177.300 -0.131 0.000 1.150 141 P CA 1.406 64.411 63.100 -0.158 0.000 0.837 141 P CB -0.080 31.532 31.700 -0.147 0.000 0.786 142 H N -0.606 118.359 119.070 -0.175 0.000 2.326 142 H HA -0.032 4.529 4.556 0.008 0.000 0.301 142 H C 1.924 177.091 175.328 -0.268 0.000 1.081 142 H CA 1.519 57.382 56.048 -0.308 0.000 1.334 142 H CB -0.267 29.337 29.762 -0.263 0.000 1.385 142 H HN -0.025 nan 8.280 nan 0.000 0.504 143 A N 1.058 124.027 122.820 0.248 0.000 1.902 143 A HA -0.187 4.138 4.320 0.008 0.000 0.217 143 A C 2.363 180.163 177.584 0.359 0.000 1.181 143 A CA 1.570 53.842 52.037 0.392 0.000 0.623 143 A CB -0.670 18.579 19.000 0.415 0.000 0.818 143 A HN 0.519 nan 8.150 nan 0.000 0.443 144 R N -1.450 119.161 120.500 0.185 0.000 2.073 144 R HA -0.182 4.163 4.340 0.008 0.000 0.234 144 R C 1.995 178.293 176.300 -0.003 0.000 1.134 144 R CA 1.957 57.989 56.100 -0.113 0.000 0.952 144 R CB -0.559 29.212 30.300 -0.881 0.000 0.850 144 R HN 0.476 nan 8.270 nan 0.000 0.433 145 F N 0.728 120.516 119.950 -0.270 0.000 2.120 145 F HA -0.276 4.256 4.527 0.008 0.000 0.300 145 F C 1.471 177.141 175.800 -0.217 0.000 1.095 145 F CA 1.564 59.352 58.000 -0.355 0.000 1.249 145 F CB -0.376 38.275 39.000 -0.582 0.000 0.995 145 F HN 0.043 nan 8.300 nan 0.000 0.480 146 Y N 0.329 120.544 120.300 -0.141 0.000 2.220 146 Y HA 0.063 4.618 4.550 0.008 0.000 0.291 146 Y C 2.660 178.510 175.900 -0.083 0.000 1.129 146 Y CA 0.521 58.506 58.100 -0.192 0.000 1.161 146 Y CB -1.628 36.856 38.460 0.040 0.000 0.997 146 Y HN 0.157 nan 8.280 nan 0.000 0.522 147 A N 0.198 123.194 122.820 0.293 0.000 1.940 147 A HA -0.150 4.175 4.320 0.008 0.000 0.219 147 A C 2.504 180.282 177.584 0.324 0.000 1.176 147 A CA 2.016 54.291 52.037 0.397 0.000 0.631 147 A CB -1.144 18.269 19.000 0.689 0.000 0.814 147 A HN 0.381 nan 8.150 nan 0.000 0.446 148 A N -0.749 122.182 122.820 0.185 0.000 1.902 148 A HA -0.200 4.125 4.320 0.008 0.000 0.217 148 A C 2.112 179.779 177.584 0.138 0.000 1.181 148 A CA 1.640 53.719 52.037 0.070 0.000 0.623 148 A CB -0.553 18.219 19.000 -0.380 0.000 0.818 148 A HN 0.654 nan 8.150 nan 0.000 0.443 149 Q N -0.607 119.112 119.800 -0.136 0.000 2.124 149 Q HA -0.122 4.223 4.340 0.008 0.000 0.202 149 Q C 1.954 177.950 176.000 -0.007 0.000 0.977 149 Q CA 1.275 56.910 55.803 -0.279 0.000 0.850 149 Q CB -0.266 27.957 28.738 -0.858 0.000 0.901 149 Q HN 0.592 nan 8.270 nan 0.000 0.429 150 I N 0.086 120.617 120.570 -0.065 0.000 2.226 150 I HA -0.203 3.972 4.170 0.008 0.000 0.245 150 I C 2.285 178.299 176.117 -0.172 0.000 1.100 150 I CA 1.053 62.212 61.300 -0.234 0.000 1.374 150 I CB -1.168 36.657 38.000 -0.291 0.000 1.057 150 I HN 0.060 nan 8.210 nan 0.000 0.413 151 V N 0.970 120.972 119.914 0.148 0.000 2.332 151 V HA -0.251 3.873 4.120 0.008 0.000 0.248 151 V C 2.576 178.864 176.094 0.323 0.000 1.055 151 V CA 1.544 64.055 62.300 0.352 0.000 1.038 151 V CB -0.465 31.540 31.823 0.303 0.000 0.651 151 V HN 0.338 nan 8.190 nan 0.000 0.450 152 L N -0.783 120.650 121.223 0.349 0.000 2.179 152 L HA -0.100 4.245 4.340 0.008 0.000 0.208 152 L C 2.570 179.647 176.870 0.345 0.000 1.096 152 L CA 1.493 56.591 54.840 0.431 0.000 0.779 152 L CB -0.733 41.736 42.059 0.683 0.000 0.922 152 L HN 0.349 nan 8.230 nan 0.000 0.443 153 T N -0.285 114.466 114.554 0.327 0.000 2.777 153 T HA -0.121 4.234 4.350 0.008 0.000 0.266 153 T C 1.629 176.341 174.700 0.021 0.000 1.040 153 T CA 1.175 63.333 62.100 0.097 0.000 1.141 153 T CB -0.187 68.790 68.868 0.182 0.000 0.868 153 T HN 0.071 nan 8.240 nan 0.000 0.444 154 F N 1.549 121.379 119.950 -0.200 0.000 2.325 154 F HA 0.123 4.654 4.527 0.007 0.000 0.299 154 F C 2.379 177.917 175.800 -0.436 0.000 1.090 154 F CA -0.073 57.555 58.000 -0.619 0.000 1.392 154 F CB -0.898 37.490 39.000 -1.019 0.000 1.053 154 F HN 0.298 nan 8.300 nan 0.000 0.521 155 E N -0.390 119.910 120.200 0.167 0.000 2.038 155 E HA -0.303 4.052 4.350 0.008 0.000 0.195 155 E C 2.293 178.919 176.600 0.043 0.000 1.000 155 E CA 1.509 58.024 56.400 0.191 0.000 0.803 155 E CB -0.516 29.302 29.700 0.196 0.000 0.750 155 E HN 0.397 nan 8.360 nan 0.000 0.448 156 Y N 1.253 121.421 120.300 -0.219 0.000 2.070 156 Y HA -0.265 4.289 4.550 0.006 0.000 0.280 156 Y C 2.088 177.810 175.900 -0.297 0.000 1.148 156 Y CA 2.083 59.971 58.100 -0.354 0.000 1.125 156 Y CB -0.450 37.489 38.460 -0.868 0.000 0.975 156 Y HN 0.042 nan 8.280 nan 0.000 0.492 157 L N -0.749 120.339 121.223 -0.227 0.000 2.012 157 L HA -0.305 4.040 4.340 0.008 0.000 0.210 157 L C 2.536 179.266 176.870 -0.233 0.000 1.073 157 L CA 1.619 56.300 54.840 -0.265 0.000 0.748 157 L CB -0.873 41.149 42.059 -0.061 0.000 0.891 157 L HN 0.361 nan 8.230 nan 0.000 0.431 158 H N -0.667 118.295 119.070 -0.181 0.000 2.456 158 H HA -0.101 4.460 4.556 0.008 0.000 0.296 158 H C 2.596 177.810 175.328 -0.190 0.000 1.079 158 H CA 1.363 57.315 56.048 -0.161 0.000 1.322 158 H CB -0.450 29.279 29.762 -0.054 0.000 1.388 158 H HN 0.408 nan 8.280 nan 0.000 0.538 159 S N 0.287 115.917 115.700 -0.116 0.000 2.423 159 S HA -0.073 4.402 4.470 0.008 0.000 0.231 159 S C 1.669 176.086 174.600 -0.305 0.000 1.014 159 S CA 0.589 58.680 58.200 -0.182 0.000 0.965 159 S CB -0.248 62.836 63.200 -0.194 0.000 0.785 159 S HN 0.095 nan 8.310 nan 0.000 0.495 160 L N 2.006 122.937 121.223 -0.486 0.000 2.612 160 L HA 0.290 4.635 4.340 0.008 0.000 0.230 160 L C 0.287 176.865 176.870 -0.486 0.000 1.140 160 L CA 0.435 54.873 54.840 -0.670 0.000 0.896 160 L CB -1.101 40.193 42.059 -1.276 0.000 1.065 160 L HN 0.258 nan 8.230 nan 0.000 0.447 161 D N -1.057 119.165 120.400 -0.296 0.000 3.076 161 D HA -0.223 4.421 4.640 0.008 0.000 0.218 161 D C 0.188 176.368 176.300 -0.200 0.000 1.156 161 D CA 0.524 54.396 54.000 -0.213 0.000 0.921 161 D CB -1.365 39.319 40.800 -0.193 0.000 1.113 161 D HN 0.271 nan 8.370 nan 0.000 0.418 162 L N 1.047 122.148 121.223 -0.204 0.000 2.305 162 L HA 0.414 4.759 4.340 0.008 0.000 0.281 162 L C 0.999 177.888 176.870 0.033 0.000 1.085 162 L CA -0.290 54.496 54.840 -0.090 0.000 0.813 162 L CB 1.013 43.016 42.059 -0.094 0.000 1.157 162 L HN -0.096 nan 8.230 nan 0.000 0.436 163 I N 2.354 122.940 120.570 0.026 0.000 2.392 163 I HA 0.079 4.254 4.170 0.008 0.000 0.295 163 I C 0.201 176.375 176.117 0.096 0.000 0.985 163 I CA -0.433 60.889 61.300 0.035 0.000 1.221 163 I CB 1.826 39.816 38.000 -0.016 0.000 1.366 163 I HN 0.607 nan 8.210 nan 0.000 0.467 164 Y N 6.048 126.291 120.300 -0.095 0.000 2.201 164 Y HA 0.052 4.606 4.550 0.008 0.000 0.292 164 Y C 1.407 177.298 175.900 -0.014 0.000 1.119 164 Y CA 0.972 59.016 58.100 -0.094 0.000 1.127 164 Y CB 0.224 38.586 38.460 -0.162 0.000 1.019 164 Y HN 0.531 nan 8.280 nan 0.000 0.514 165 R N 0.018 120.430 120.500 -0.145 0.000 3.951 165 R HA -0.227 4.118 4.340 0.008 0.000 0.352 165 R C -0.625 175.529 176.300 -0.244 0.000 1.178 165 R CA 1.068 57.093 56.100 -0.126 0.000 0.949 165 R CB -2.097 28.199 30.300 -0.006 0.000 1.452 165 R HN 0.432 nan 8.270 nan 0.000 0.540 166 D N -0.062 120.075 120.400 -0.439 0.000 2.881 166 D HA 0.121 4.766 4.640 0.008 0.000 0.325 166 D C -0.719 175.571 176.300 -0.016 0.000 1.621 166 D CA -0.423 53.392 54.000 -0.307 0.000 0.785 166 D CB 0.372 40.977 40.800 -0.324 0.000 1.233 166 D HN 0.069 nan 8.370 nan 0.000 0.447 167 L N 2.286 123.701 121.223 0.321 0.000 2.499 167 L HA 0.276 4.620 4.340 0.008 0.000 0.273 167 L C -0.140 176.638 176.870 -0.154 0.000 1.195 167 L CA 1.079 56.143 54.840 0.373 0.000 0.882 167 L CB -0.141 42.240 42.059 0.537 0.000 1.133 167 L HN 0.250 nan 8.230 nan 0.000 0.483 168 K N 2.364 122.648 120.400 -0.193 0.000 2.774 168 K HA 0.272 4.596 4.320 0.008 0.000 0.283 168 K C -2.828 173.724 176.600 -0.081 0.000 1.050 168 K CA -1.179 54.815 56.287 -0.488 0.000 0.872 168 K CB 0.155 32.236 32.500 -0.698 0.000 1.434 168 K HN 0.055 nan 8.250 nan 0.000 0.372 169 P HA -0.150 nan 4.420 nan 0.000 0.219 169 P C 0.341 177.736 177.300 0.159 0.000 1.146 169 P CA 1.250 64.440 63.100 0.150 0.000 0.808 169 P CB 0.164 32.013 31.700 0.249 0.000 0.779 170 E N -0.830 119.424 120.200 0.089 0.000 2.204 170 E HA -0.126 4.229 4.350 0.008 0.000 0.195 170 E C 1.063 177.702 176.600 0.065 0.000 0.990 170 E CA 0.931 57.339 56.400 0.013 0.000 0.821 170 E CB -0.545 29.064 29.700 -0.151 0.000 0.750 170 E HN 0.252 nan 8.360 nan 0.000 0.477 171 N N -0.363 118.386 118.700 0.081 0.000 2.214 171 N HA 0.132 4.877 4.740 0.008 0.000 0.214 171 N C -0.755 174.839 175.510 0.139 0.000 1.132 171 N CA 0.140 53.271 53.050 0.136 0.000 0.856 171 N CB 0.658 39.253 38.487 0.180 0.000 1.020 171 N HN 0.080 nan 8.380 nan 0.000 0.509 172 L N 1.472 122.757 121.223 0.103 0.000 2.295 172 L HA 0.403 4.748 4.340 0.008 0.000 0.281 172 L C -0.499 176.418 176.870 0.079 0.000 1.018 172 L CA -0.465 54.413 54.840 0.064 0.000 0.841 172 L CB 1.546 43.605 42.059 0.001 0.000 1.218 172 L HN -0.186 nan 8.230 nan 0.000 0.424 173 L N 4.132 125.422 121.223 0.111 0.000 2.357 173 L HA 0.484 4.829 4.340 0.008 0.000 0.273 173 L C 0.073 177.003 176.870 0.101 0.000 1.080 173 L CA -0.604 54.315 54.840 0.131 0.000 0.803 173 L CB 2.210 44.381 42.059 0.188 0.000 1.174 173 L HN 0.396 nan 8.230 nan 0.000 0.443 174 I N 1.976 122.617 120.570 0.119 0.000 2.321 174 I HA 0.197 4.371 4.170 0.008 0.000 0.291 174 I C 0.127 176.315 176.117 0.117 0.000 0.998 174 I CA -0.782 60.596 61.300 0.131 0.000 1.227 174 I CB 1.082 39.197 38.000 0.192 0.000 1.368 174 I HN 0.512 nan 8.210 nan 0.000 0.466 175 D N 4.656 125.131 120.400 0.125 0.000 2.478 175 D HA 0.343 4.988 4.640 0.008 0.000 0.263 175 D C 0.934 177.275 176.300 0.067 0.000 1.153 175 D CA -0.302 53.751 54.000 0.088 0.000 1.038 175 D CB 0.491 41.358 40.800 0.112 0.000 1.120 175 D HN 0.443 nan 8.370 nan 0.000 0.564 176 Q N -0.765 119.055 119.800 0.033 0.000 2.297 176 Q HA -0.162 4.182 4.340 0.008 0.000 0.208 176 Q C 1.815 177.823 176.000 0.014 0.000 0.981 176 Q CA 1.940 57.745 55.803 0.004 0.000 0.876 176 Q CB -0.994 27.742 28.738 -0.003 0.000 0.921 176 Q HN 0.597 nan 8.270 nan 0.000 0.446 177 Q N -1.447 118.402 119.800 0.083 0.000 2.360 177 Q HA 0.407 4.752 4.340 0.008 0.000 0.202 177 Q C 1.277 177.394 176.000 0.195 0.000 0.915 177 Q CA 0.676 56.561 55.803 0.137 0.000 0.943 177 Q CB 0.597 29.452 28.738 0.195 0.000 1.064 177 Q HN 0.834 nan 8.270 nan 0.000 0.511 178 G N -0.916 107.973 108.800 0.148 0.000 2.141 178 G HA2 -0.304 3.661 3.960 0.008 0.000 0.242 178 G HA3 -0.304 3.661 3.960 0.008 0.000 0.242 178 G C -0.393 174.645 174.900 0.231 0.000 0.982 178 G CA -0.270 44.900 45.100 0.117 0.000 0.662 178 G HN 0.285 nan 8.290 nan 0.000 0.527 179 Y N -0.370 120.054 120.300 0.207 0.000 2.432 179 Y HA 0.682 5.238 4.550 0.009 0.000 0.322 179 Y C 1.362 177.310 175.900 0.080 0.000 1.246 179 Y CA -0.905 57.291 58.100 0.159 0.000 1.268 179 Y CB 0.817 39.358 38.460 0.136 0.000 1.276 179 Y HN 0.122 nan 8.280 nan 0.000 0.499 180 I N 2.700 123.328 120.570 0.097 0.000 2.519 180 I HA 0.123 4.298 4.170 0.008 0.000 0.287 180 I C -0.568 175.654 176.117 0.175 0.000 1.047 180 I CA -0.424 60.897 61.300 0.034 0.000 1.381 180 I CB 0.610 38.536 38.000 -0.123 0.000 1.417 180 I HN 0.368 nan 8.210 nan 0.000 0.540 181 Q N 5.983 125.881 119.800 0.163 0.000 2.327 181 Q HA 0.380 4.725 4.340 0.008 0.000 0.270 181 Q C -0.862 175.249 176.000 0.186 0.000 1.022 181 Q CA -0.733 55.194 55.803 0.206 0.000 0.773 181 Q CB 2.312 31.166 28.738 0.194 0.000 1.251 181 Q HN 0.347 nan 8.270 nan 0.000 0.457 182 V N 3.084 123.121 119.914 0.205 0.000 2.555 182 V HA 0.291 4.416 4.120 0.008 0.000 0.286 182 V C 0.926 177.213 176.094 0.321 0.000 1.044 182 V CA 0.102 62.504 62.300 0.170 0.000 1.026 182 V CB 0.823 32.666 31.823 0.033 0.000 0.981 182 V HN 0.933 nan 8.190 nan 0.000 0.480 183 T N 0.121 114.856 114.554 0.302 0.000 2.804 183 T HA 0.539 4.894 4.350 0.008 0.000 0.272 183 T C -0.480 174.460 174.700 0.399 0.000 0.986 183 T CA -0.537 61.795 62.100 0.387 0.000 0.999 183 T CB 1.017 70.057 68.868 0.287 0.000 1.307 183 T HN 0.612 nan 8.240 nan 0.000 0.586 184 D N -0.275 120.355 120.400 0.383 0.000 3.133 184 D HA -0.130 4.515 4.640 0.008 0.000 0.239 184 D C -0.742 175.679 176.300 0.202 0.000 1.136 184 D CA 0.324 54.487 54.000 0.271 0.000 0.898 184 D CB -1.684 39.224 40.800 0.180 0.000 0.959 184 D HN 0.476 nan 8.370 nan 0.000 0.415 185 F N -0.022 120.075 119.950 0.245 0.000 2.693 185 F HA 0.293 4.826 4.527 0.010 0.000 0.303 185 F C 2.281 178.147 175.800 0.109 0.000 1.143 185 F CA 0.246 58.389 58.000 0.237 0.000 1.389 185 F CB 0.336 39.498 39.000 0.269 0.000 1.060 185 F HN 0.391 nan 8.300 nan 0.000 0.535 186 G N -0.717 108.139 108.800 0.094 0.000 2.471 186 G HA2 -0.230 3.734 3.960 0.008 0.000 0.219 186 G HA3 -0.230 3.734 3.960 0.008 0.000 0.219 186 G C 1.154 175.858 174.900 -0.326 0.000 1.125 186 G CA 0.600 45.635 45.100 -0.109 0.000 0.775 186 G HN 0.345 nan 8.290 nan 0.000 0.548 187 F N 0.913 120.918 119.950 0.091 0.000 2.678 187 F HA 0.562 5.094 4.527 0.008 0.000 0.305 187 F C 1.518 177.353 175.800 0.059 0.000 1.090 187 F CA -0.903 57.170 58.000 0.122 0.000 1.272 187 F CB 0.287 39.281 39.000 -0.011 0.000 1.060 187 F HN 0.130 nan 8.300 nan 0.000 0.576 188 A N 1.246 124.161 122.820 0.158 0.000 2.351 188 A HA 0.548 4.872 4.320 0.008 0.000 0.257 188 A C 0.052 177.753 177.584 0.195 0.000 1.087 188 A CA -0.118 52.034 52.037 0.192 0.000 0.798 188 A CB 0.477 19.704 19.000 0.379 0.000 1.033 188 A HN 0.276 nan 8.150 nan 0.000 0.488 189 K N 0.536 121.028 120.400 0.154 0.000 2.557 189 K HA 0.381 4.706 4.320 0.008 0.000 0.257 189 K C -0.960 175.670 176.600 0.051 0.000 0.933 189 K CA -0.518 55.832 56.287 0.104 0.000 0.820 189 K CB 1.512 34.043 32.500 0.051 0.000 1.330 189 K HN 0.764 nan 8.250 nan 0.000 0.432 190 R N 3.175 123.699 120.500 0.040 0.000 2.202 190 R HA 0.419 4.764 4.340 0.008 0.000 0.334 190 R C -1.199 175.066 176.300 -0.059 0.000 1.036 190 R CA -0.422 55.620 56.100 -0.096 0.000 0.878 190 R CB 0.677 30.771 30.300 -0.342 0.000 1.067 190 R HN 0.362 nan 8.270 nan 0.000 0.457 191 V N 1.279 121.136 119.914 -0.094 0.000 2.655 191 V HA 0.451 4.576 4.120 0.008 0.000 0.301 191 V C -0.844 175.183 176.094 -0.111 0.000 1.082 191 V CA -1.196 61.050 62.300 -0.090 0.000 0.899 191 V CB 1.704 33.453 31.823 -0.122 0.000 1.014 191 V HN 0.657 nan 8.190 nan 0.000 0.429 192 K N 2.956 123.303 120.400 -0.087 0.000 2.130 192 K HA 0.803 5.128 4.320 0.008 0.000 0.268 192 K C 0.896 177.440 176.600 -0.093 0.000 0.983 192 K CA 0.332 56.568 56.287 -0.086 0.000 0.893 192 K CB 1.636 34.102 32.500 -0.058 0.000 1.066 192 K HN 1.499 nan 8.250 nan 0.000 0.450 193 G N 2.148 110.885 108.800 -0.106 0.000 2.509 193 G HA2 -0.267 3.697 3.960 0.008 0.000 0.256 193 G HA3 -0.267 3.697 3.960 0.008 0.000 0.256 193 G C -0.654 174.113 174.900 -0.222 0.000 1.152 193 G CA -0.539 44.486 45.100 -0.125 0.000 0.951 193 G HN 0.568 nan 8.290 nan 0.000 0.559 194 R N -0.464 119.849 120.500 -0.312 0.000 2.888 194 R HA 0.771 5.116 4.340 0.008 0.000 0.266 194 R C -0.760 175.035 176.300 -0.843 0.000 1.020 194 R CA -0.101 55.630 56.100 -0.616 0.000 0.963 194 R CB 2.100 31.946 30.300 -0.758 0.000 1.197 194 R HN 0.753 nan 8.270 nan 0.000 0.481 195 T N -0.165 113.685 114.554 -1.173 0.000 2.843 195 T HA 0.565 4.920 4.350 0.008 0.000 0.302 195 T C -1.498 172.499 174.700 -1.172 0.000 1.232 195 T CA -0.547 60.987 62.100 -0.944 0.000 1.009 195 T CB 1.084 69.602 68.868 -0.583 0.000 1.254 195 T HN 0.411 nan 8.240 nan 0.000 0.504 199 C N 1.054 120.353 119.300 -0.003 0.000 3.173 199 C HA 1.066 5.531 4.460 0.008 0.000 0.310 199 C C 0.342 175.156 174.990 -0.293 0.000 1.306 199 C CA 0.145 59.086 59.018 -0.128 0.000 1.426 199 C CB 1.115 28.869 27.740 0.024 0.000 1.800 199 C HN 1.396 nan 8.230 nan 0.000 0.470 200 G N 1.120 109.605 108.800 -0.525 0.000 2.331 200 G HA2 0.399 4.363 3.960 0.008 0.000 0.402 200 G HA3 0.399 4.363 3.960 0.008 0.000 0.402 200 G C -0.875 173.872 174.900 -0.255 0.000 1.275 200 G CA -0.194 44.644 45.100 -0.436 0.000 1.003 200 G HN 1.229 nan 8.290 nan 0.000 0.500 201 T N 2.743 117.238 114.554 -0.098 0.000 2.806 201 T HA 0.529 4.884 4.350 0.008 0.000 0.290 201 T C -1.170 173.624 174.700 0.157 0.000 0.966 201 T CA -0.553 61.563 62.100 0.027 0.000 1.060 201 T CB 1.861 70.758 68.868 0.049 0.000 0.927 201 T HN 0.287 nan 8.240 nan 0.000 0.485 202 P HA -0.176 nan 4.420 nan 0.000 0.217 202 P C 1.160 178.621 177.300 0.269 0.000 1.162 202 P CA 1.245 64.512 63.100 0.278 0.000 0.901 202 P CB 0.212 31.986 31.700 0.124 0.000 0.793 203 E N -2.777 117.583 120.200 0.266 0.000 2.333 203 E HA -0.153 4.202 4.350 0.008 0.000 0.198 203 E C 1.243 177.949 176.600 0.177 0.000 1.007 203 E CA 0.923 57.474 56.400 0.251 0.000 0.845 203 E CB -0.559 29.296 29.700 0.258 0.000 0.766 203 E HN 0.455 nan 8.360 nan 0.000 0.507 204 Y N -0.488 119.950 120.300 0.229 0.000 2.449 204 Y HA 0.233 4.788 4.550 0.008 0.000 0.254 204 Y C 0.265 176.334 175.900 0.281 0.000 1.140 204 Y CA -0.275 57.986 58.100 0.268 0.000 1.272 204 Y CB 0.439 39.012 38.460 0.189 0.000 1.114 204 Y HN -0.109 nan 8.280 nan 0.000 0.525 205 L N 0.825 122.183 121.223 0.225 0.000 2.410 205 L HA 0.312 4.657 4.340 0.008 0.000 0.273 205 L C 0.742 177.429 176.870 -0.305 0.000 1.152 205 L CA -0.683 54.138 54.840 -0.032 0.000 0.855 205 L CB 0.431 42.414 42.059 -0.126 0.000 1.129 205 L HN 0.059 nan 8.230 nan 0.000 0.463 206 A N 5.553 127.989 122.820 -0.640 0.000 2.425 206 A HA 0.298 4.623 4.320 0.008 0.000 0.242 206 A C -1.486 175.549 177.584 -0.915 0.000 1.077 206 A CA -1.070 50.188 52.037 -1.299 0.000 0.781 206 A CB -0.014 18.496 19.000 -0.818 0.000 1.020 206 A HN 0.610 nan 8.150 nan 0.000 0.494 207 P HA -0.228 nan 4.420 nan 0.000 0.215 207 P C 1.341 178.396 177.300 -0.408 0.000 1.157 207 P CA 1.754 64.501 63.100 -0.590 0.000 0.874 207 P CB -0.034 31.359 31.700 -0.512 0.000 0.790 208 E N 0.277 120.251 120.200 -0.376 0.000 2.209 208 E HA -0.170 4.185 4.350 0.008 0.000 0.196 208 E C 1.942 178.400 176.600 -0.237 0.000 0.993 208 E CA 1.204 57.465 56.400 -0.232 0.000 0.819 208 E CB -1.150 28.461 29.700 -0.149 0.000 0.745 208 E HN 0.297 nan 8.360 nan 0.000 0.477 209 I N 0.796 121.117 120.570 -0.414 0.000 2.233 209 I HA -0.185 3.990 4.170 0.008 0.000 0.243 209 I C 2.625 178.561 176.117 -0.301 0.000 1.093 209 I CA 0.782 61.810 61.300 -0.454 0.000 1.380 209 I CB -0.231 37.354 38.000 -0.692 0.000 1.067 209 I HN -0.011 nan 8.210 nan 0.000 0.413 210 I N 0.616 120.967 120.570 -0.365 0.000 2.335 210 I HA -0.265 3.910 4.170 0.008 0.000 0.251 210 I C 1.833 177.805 176.117 -0.241 0.000 1.129 210 I CA 1.437 62.509 61.300 -0.380 0.000 1.402 210 I CB -0.106 37.637 38.000 -0.428 0.000 1.069 210 I HN 0.211 nan 8.210 nan 0.000 0.424 211 L N -0.086 121.030 121.223 -0.178 0.000 2.653 211 L HA 0.172 4.517 4.340 0.008 0.000 0.231 211 L C 0.533 177.382 176.870 -0.036 0.000 1.153 211 L CA -0.132 54.646 54.840 -0.103 0.000 0.933 211 L CB -0.131 41.868 42.059 -0.101 0.000 1.175 211 L HN 0.129 nan 8.230 nan 0.000 0.473 212 S N 0.047 115.744 115.700 -0.007 0.000 3.628 212 S HA -0.257 4.218 4.470 0.008 0.000 0.373 212 S C 1.166 175.866 174.600 0.167 0.000 0.968 212 S CA 1.179 59.441 58.200 0.103 0.000 1.215 212 S CB -1.455 61.794 63.200 0.081 0.000 0.912 212 S HN 0.674 nan 8.310 nan 0.000 0.495 213 K N 0.153 120.636 120.400 0.137 0.000 2.361 213 K HA 0.594 4.919 4.320 0.008 0.000 0.194 213 K C 1.164 177.846 176.600 0.136 0.000 1.032 213 K CA 1.062 57.420 56.287 0.120 0.000 1.048 213 K CB -0.258 32.263 32.500 0.035 0.000 0.842 213 K HN 2.270 nan 8.250 nan 0.000 0.526 214 G N 0.025 108.849 108.800 0.039 0.000 2.879 214 G HA2 0.123 4.088 3.960 0.008 0.000 0.686 214 G HA3 0.123 4.088 3.960 0.008 0.000 0.686 214 G C -0.422 174.302 174.900 -0.292 0.000 1.115 214 G CA -0.138 44.605 45.100 -0.595 0.000 0.770 214 G HN 1.649 nan 8.290 nan 0.000 0.601 215 Y N 0.072 120.077 120.300 -0.493 0.000 2.689 215 Y HA 0.857 5.411 4.550 0.008 0.000 0.333 215 Y C -0.220 175.501 175.900 -0.298 0.000 1.190 215 Y CA -0.924 56.993 58.100 -0.305 0.000 1.063 215 Y CB 1.005 39.327 38.460 -0.230 0.000 1.294 215 Y HN 1.158 nan 8.280 nan 0.000 0.466 216 N N -0.987 117.706 118.700 -0.011 0.000 3.439 216 N HA 0.296 5.040 4.740 0.008 0.000 0.343 216 N C -0.127 175.360 175.510 -0.038 0.000 1.597 216 N CA -0.873 52.115 53.050 -0.103 0.000 0.733 216 N CB 0.515 38.917 38.487 -0.142 0.000 1.973 216 N HN 0.655 nan 8.380 nan 0.000 0.646 217 K N -0.554 119.736 120.400 -0.183 0.000 2.293 217 K HA -0.111 4.213 4.320 0.008 0.000 0.204 217 K C 1.524 177.988 176.600 -0.226 0.000 1.045 217 K CA 1.570 57.617 56.287 -0.398 0.000 0.933 217 K CB -0.555 31.472 32.500 -0.788 0.000 0.736 217 K HN 0.580 nan 8.250 nan 0.000 0.463 218 A N 1.789 124.620 122.820 0.017 0.000 2.125 218 A HA -0.098 4.226 4.320 0.008 0.000 0.219 218 A C 2.417 180.132 177.584 0.219 0.000 1.156 218 A CA 1.394 53.570 52.037 0.232 0.000 0.671 218 A CB -0.715 18.412 19.000 0.212 0.000 0.794 218 A HN 0.243 nan 8.150 nan 0.000 0.459 219 V N -2.181 117.783 119.914 0.083 0.000 2.515 219 V HA -0.195 3.930 4.120 0.008 0.000 0.250 219 V C 1.684 177.854 176.094 0.128 0.000 1.058 219 V CA 2.343 64.675 62.300 0.053 0.000 1.064 219 V CB -0.767 30.974 31.823 -0.136 0.000 0.675 219 V HN 0.368 nan 8.190 nan 0.000 0.461 220 D N -0.131 120.251 120.400 -0.030 0.000 2.178 220 D HA -0.115 4.530 4.640 0.008 0.000 0.202 220 D C 1.808 178.172 176.300 0.106 0.000 0.974 220 D CA 1.685 55.582 54.000 -0.171 0.000 0.841 220 D CB -0.316 40.014 40.800 -0.783 0.000 0.953 220 D HN 0.743 nan 8.370 nan 0.000 0.478 221 W N 0.329 121.827 121.300 0.330 0.000 2.436 221 W HA -0.058 4.607 4.660 0.008 0.000 0.284 221 W C 2.365 179.104 176.519 0.367 0.000 1.225 221 W CA -0.345 57.233 57.345 0.388 0.000 1.271 221 W CB -0.348 29.309 29.460 0.327 0.000 1.114 221 W HN 0.058 nan 8.180 nan 0.000 0.559 222 W N 1.476 122.994 121.300 0.365 0.000 2.355 222 W HA -0.227 4.438 4.660 0.008 0.000 0.309 222 W C 2.088 178.762 176.519 0.257 0.000 1.206 222 W CA 2.460 59.955 57.345 0.250 0.000 1.284 222 W CB -0.917 28.628 29.460 0.142 0.000 1.145 222 W HN -0.095 nan 8.180 nan 0.000 0.502 223 A N 1.073 124.230 122.820 0.561 0.000 1.940 223 A HA -0.243 4.081 4.320 0.008 0.000 0.219 223 A C 2.009 179.874 177.584 0.468 0.000 1.176 223 A CA 1.900 54.259 52.037 0.536 0.000 0.631 223 A CB -1.173 18.159 19.000 0.553 0.000 0.814 223 A HN 0.395 nan 8.150 nan 0.000 0.446 224 L N -0.068 121.449 121.223 0.490 0.000 2.093 224 L HA 0.018 4.362 4.340 0.008 0.000 0.208 224 L C 2.294 179.335 176.870 0.284 0.000 1.085 224 L CA 2.193 57.300 54.840 0.444 0.000 0.755 224 L CB -0.864 41.540 42.059 0.574 0.000 0.904 224 L HN 0.263 nan 8.230 nan 0.000 0.435 225 G N -0.838 108.058 108.800 0.160 0.000 2.418 225 G HA2 -0.189 3.776 3.960 0.008 0.000 0.217 225 G HA3 -0.189 3.776 3.960 0.008 0.000 0.217 225 G C 1.474 176.339 174.900 -0.060 0.000 1.158 225 G CA 1.071 46.160 45.100 -0.019 0.000 0.771 225 G HN 0.331 nan 8.290 nan 0.000 0.545 226 V N 0.891 120.720 119.914 -0.142 0.000 2.287 226 V HA -0.181 3.944 4.120 0.008 0.000 0.248 226 V C 2.684 178.782 176.094 0.007 0.000 1.053 226 V CA 1.790 63.949 62.300 -0.235 0.000 1.027 226 V CB -0.643 30.828 31.823 -0.585 0.000 0.646 226 V HN 0.355 nan 8.190 nan 0.000 0.447 227 L N -0.227 121.160 121.223 0.274 0.000 2.056 227 L HA -0.094 4.250 4.340 0.008 0.000 0.207 227 L C 2.203 179.235 176.870 0.269 0.000 1.078 227 L CA 1.793 56.887 54.840 0.423 0.000 0.749 227 L CB -0.404 41.927 42.059 0.453 0.000 0.901 227 L HN 0.205 nan 8.230 nan 0.000 0.433 228 I N -1.572 119.115 120.570 0.195 0.000 2.179 228 I HA -0.331 3.844 4.170 0.008 0.000 0.242 228 I C 2.395 178.522 176.117 0.018 0.000 1.088 228 I CA 1.621 62.971 61.300 0.084 0.000 1.357 228 I CB -0.549 37.415 38.000 -0.060 0.000 1.051 228 I HN 0.351 nan 8.210 nan 0.000 0.409 229 Y N 1.748 122.009 120.300 -0.065 0.000 2.097 229 Y HA -0.321 4.234 4.550 0.008 0.000 0.282 229 Y C 2.597 178.510 175.900 0.023 0.000 1.152 229 Y CA 2.124 60.231 58.100 0.012 0.000 1.136 229 Y CB -0.431 38.023 38.460 -0.010 0.000 0.975 229 Y HN 0.163 nan 8.280 nan 0.000 0.498 230 E N -0.392 120.004 120.200 0.328 0.000 2.118 230 E HA -0.244 4.111 4.350 0.008 0.000 0.195 230 E C 2.198 178.813 176.600 0.024 0.000 0.992 230 E CA 1.592 58.100 56.400 0.179 0.000 0.804 230 E CB -0.218 29.619 29.700 0.229 0.000 0.741 230 E HN 0.564 nan 8.360 nan 0.000 0.458 231 M N -0.251 119.393 119.600 0.073 0.000 2.159 231 M HA -0.145 4.340 4.480 0.008 0.000 0.263 231 M C 2.263 178.520 176.300 -0.071 0.000 1.063 231 M CA 1.550 56.860 55.300 0.017 0.000 1.110 231 M CB -0.004 32.798 32.600 0.337 0.000 1.374 231 M HN 0.176 nan 8.290 nan 0.000 0.411 232 A N -0.781 122.013 122.820 -0.043 0.000 2.095 232 A HA 0.349 4.674 4.320 0.008 0.000 0.212 232 A C 2.096 179.763 177.584 0.139 0.000 1.162 232 A CA 1.093 53.104 52.037 -0.043 0.000 0.753 232 A CB -0.286 18.474 19.000 -0.400 0.000 0.840 232 A HN 0.443 nan 8.150 nan 0.000 0.468 233 A N -2.256 120.546 122.820 -0.031 0.000 2.035 233 A HA 0.456 4.781 4.320 0.008 0.000 0.208 233 A C 1.858 179.223 177.584 -0.365 0.000 1.206 233 A CA 1.280 53.140 52.037 -0.296 0.000 0.773 233 A CB -0.277 18.135 19.000 -0.979 0.000 0.878 233 A HN 1.682 nan 8.150 nan 0.000 0.469 234 G N -2.181 106.449 108.800 -0.284 0.000 2.213 234 G HA2 -0.227 3.737 3.960 0.008 0.000 0.236 234 G HA3 -0.227 3.737 3.960 0.008 0.000 0.236 234 G C 0.111 174.981 174.900 -0.050 0.000 0.991 234 G CA 0.635 45.631 45.100 -0.173 0.000 0.629 234 G HN 1.572 nan 8.290 nan 0.000 0.517 235 Y N -1.212 119.103 120.300 0.026 0.000 2.597 235 Y HA 0.829 5.384 4.550 0.008 0.000 0.340 235 Y C -2.885 173.139 175.900 0.207 0.000 1.097 235 Y CA -2.886 55.227 58.100 0.022 0.000 1.037 235 Y CB 0.791 39.202 38.460 -0.082 0.000 1.305 235 Y HN 0.083 nan 8.280 nan 0.000 0.463 236 P HA 0.203 nan 4.420 nan 0.000 0.276 236 P C -2.279 175.012 177.300 -0.014 0.000 1.244 236 P CA -1.799 61.400 63.100 0.165 0.000 0.801 236 P CB 1.423 33.203 31.700 0.133 0.000 1.006 237 P HA -0.017 nan 4.420 nan 0.000 0.223 237 P C -0.317 176.289 177.300 -1.157 0.000 1.151 237 P CA 1.340 63.514 63.100 -1.542 0.000 0.787 237 P CB 0.047 30.488 31.700 -2.099 0.000 0.788 238 F N 1.063 120.920 119.950 -0.155 0.000 2.577 238 F HA 0.429 4.961 4.527 0.008 0.000 0.344 238 F C -0.067 175.764 175.800 0.052 0.000 1.145 238 F CA -1.309 56.632 58.000 -0.097 0.000 0.996 238 F CB 0.969 39.934 39.000 -0.058 0.000 1.248 238 F HN -0.209 nan 8.300 nan 0.000 0.447 239 F N 0.928 120.925 119.950 0.079 0.000 2.626 239 F HA 1.019 5.551 4.527 0.008 0.000 0.311 239 F C -0.947 174.859 175.800 0.010 0.000 1.088 239 F CA -1.560 56.468 58.000 0.046 0.000 0.949 239 F CB 1.562 40.587 39.000 0.041 0.000 1.322 239 F HN 0.659 nan 8.300 nan 0.000 0.461 240 A N 1.477 124.456 122.820 0.265 0.000 2.515 240 A HA 0.428 4.752 4.320 0.008 0.000 0.292 240 A C -0.567 177.089 177.584 0.121 0.000 1.065 240 A CA -0.518 51.597 52.037 0.132 0.000 0.641 240 A CB 0.501 19.489 19.000 -0.020 0.000 1.306 240 A HN 0.722 nan 8.150 nan 0.000 0.441 241 D N -0.268 120.173 120.400 0.069 0.000 2.269 241 D HA 0.052 4.697 4.640 0.008 0.000 0.208 241 D C 0.069 176.374 176.300 0.008 0.000 0.963 241 D CA 1.594 55.621 54.000 0.045 0.000 0.864 241 D CB 0.349 41.167 40.800 0.030 0.000 0.936 241 D HN 0.335 nan 8.370 nan 0.000 0.505 242 Q N -1.324 118.462 119.800 -0.024 0.000 2.365 242 Q HA 0.287 4.632 4.340 0.008 0.000 0.269 242 Q C -1.917 173.998 176.000 -0.142 0.000 1.061 242 Q CA -2.079 53.687 55.803 -0.063 0.000 0.816 242 Q CB 2.344 31.049 28.738 -0.056 0.000 1.325 242 Q HN -0.202 nan 8.270 nan 0.000 0.446 243 P HA -0.154 nan 4.420 nan 0.000 0.216 243 P C 1.138 177.951 177.300 -0.813 0.000 1.150 243 P CA 1.058 63.876 63.100 -0.469 0.000 0.843 243 P CB 0.149 31.648 31.700 -0.336 0.000 0.787 244 I N -0.711 119.604 120.570 -0.426 0.000 2.361 244 I HA -0.300 3.875 4.170 0.008 0.000 0.251 244 I C 1.820 177.819 176.117 -0.196 0.000 1.133 244 I CA 1.572 62.719 61.300 -0.255 0.000 1.413 244 I CB -0.146 37.825 38.000 -0.048 0.000 1.073 244 I HN -0.096 nan 8.210 nan 0.000 0.424 245 Q N 0.497 120.188 119.800 -0.181 0.000 2.245 245 Q HA 0.024 4.369 4.340 0.008 0.000 0.201 245 Q C 2.109 178.039 176.000 -0.117 0.000 0.955 245 Q CA 1.390 57.126 55.803 -0.111 0.000 0.870 245 Q CB -0.548 28.142 28.738 -0.080 0.000 0.945 245 Q HN 0.715 nan 8.270 nan 0.000 0.461 246 I N -0.277 120.177 120.570 -0.193 0.000 2.179 246 I HA -0.232 3.943 4.170 0.008 0.000 0.242 246 I C 2.141 178.224 176.117 -0.057 0.000 1.088 246 I CA 1.489 62.715 61.300 -0.122 0.000 1.357 246 I CB -0.406 37.500 38.000 -0.157 0.000 1.051 246 I HN 0.284 nan 8.210 nan 0.000 0.409 247 Y N 1.312 121.573 120.300 -0.064 0.000 2.128 247 Y HA -0.254 4.301 4.550 0.008 0.000 0.284 247 Y C 2.956 178.771 175.900 -0.141 0.000 1.154 247 Y CA 1.125 59.157 58.100 -0.113 0.000 1.149 247 Y CB -1.544 36.864 38.460 -0.087 0.000 0.976 247 Y HN 0.103 nan 8.280 nan 0.000 0.505 248 E N 0.054 120.283 120.200 0.049 0.000 2.085 248 E HA -0.196 4.159 4.350 0.008 0.000 0.194 248 E C 2.095 178.656 176.600 -0.064 0.000 0.994 248 E CA 1.405 57.796 56.400 -0.015 0.000 0.801 248 E CB -0.359 29.330 29.700 -0.018 0.000 0.743 248 E HN 0.569 nan 8.360 nan 0.000 0.453 249 K N -0.435 119.920 120.400 -0.075 0.000 2.097 249 K HA 0.030 4.355 4.320 0.008 0.000 0.205 249 K C 2.274 178.673 176.600 -0.334 0.000 1.050 249 K CA 1.190 57.430 56.287 -0.079 0.000 0.938 249 K CB -0.247 32.283 32.500 0.051 0.000 0.718 249 K HN 0.245 nan 8.250 nan 0.000 0.442 250 I N 0.776 121.034 120.570 -0.521 0.000 2.252 250 I HA -0.248 3.926 4.170 0.008 0.000 0.245 250 I C 2.384 178.236 176.117 -0.443 0.000 1.102 250 I CA 0.973 61.761 61.300 -0.853 0.000 1.385 250 I CB -0.285 37.396 38.000 -0.531 0.000 1.064 250 I HN 0.028 nan 8.210 nan 0.000 0.414 251 V N -1.003 118.759 119.914 -0.254 0.000 2.548 251 V HA -0.176 3.949 4.120 0.008 0.000 0.249 251 V C 2.571 178.598 176.094 -0.110 0.000 1.055 251 V CA 1.876 64.072 62.300 -0.174 0.000 1.065 251 V CB -0.618 31.125 31.823 -0.133 0.000 0.681 251 V HN 0.551 nan 8.190 nan 0.000 0.462 252 S N 1.753 117.398 115.700 -0.092 0.000 2.374 252 S HA -0.028 4.447 4.470 0.008 0.000 0.227 252 S C 1.782 176.377 174.600 -0.008 0.000 1.037 252 S CA 1.367 59.543 58.200 -0.041 0.000 1.024 252 S CB -1.687 61.498 63.200 -0.025 0.000 0.861 252 S HN 2.350 nan 8.310 nan 0.000 0.456 253 G N 1.570 110.364 108.800 -0.010 0.000 2.354 253 G HA2 -0.234 3.730 3.960 0.008 0.000 0.278 253 G HA3 -0.234 3.730 3.960 0.008 0.000 0.278 253 G C -0.409 174.565 174.900 0.124 0.000 0.953 253 G CA 0.412 45.579 45.100 0.110 0.000 1.346 253 G HN 0.708 nan 8.290 nan 0.000 0.467 254 K N 0.665 121.153 120.400 0.148 0.000 2.621 254 K HA 0.460 4.785 4.320 0.008 0.000 0.233 254 K C 0.105 176.715 176.600 0.018 0.000 0.972 254 K CA -0.786 55.538 56.287 0.062 0.000 0.988 254 K CB 2.093 34.607 32.500 0.022 0.000 1.187 254 K HN 0.193 nan 8.250 nan 0.000 0.471 255 V N 2.039 121.884 119.914 -0.114 0.000 2.509 255 V HA 0.366 4.490 4.120 0.008 0.000 0.284 255 V C 0.351 176.093 176.094 -0.586 0.000 1.047 255 V CA -0.887 61.133 62.300 -0.467 0.000 0.952 255 V CB 1.286 32.693 31.823 -0.694 0.000 0.988 255 V HN 0.440 nan 8.190 nan 0.000 0.469 256 R N 3.043 123.205 120.500 -0.562 0.000 2.393 256 R HA 0.639 4.984 4.340 0.008 0.000 0.310 256 R C -1.044 174.986 176.300 -0.450 0.000 0.968 256 R CA -0.620 55.243 56.100 -0.395 0.000 0.867 256 R CB 1.478 31.660 30.300 -0.197 0.000 1.124 256 R HN 0.556 nan 8.270 nan 0.000 0.450 257 F N 2.389 122.274 119.950 -0.109 0.000 2.443 257 F HA 0.545 5.077 4.527 0.008 0.000 0.335 257 F C -1.543 173.937 175.800 -0.532 0.000 1.104 257 F CA -2.827 54.954 58.000 -0.365 0.000 1.013 257 F CB 1.009 39.870 39.000 -0.232 0.000 1.136 257 F HN 0.379 nan 8.300 nan 0.000 0.470 258 P HA 0.085 nan 4.420 nan 0.000 0.269 258 P C 0.562 177.606 177.300 -0.427 0.000 1.215 258 P CA -0.102 62.651 63.100 -0.579 0.000 0.780 258 P CB 0.699 31.855 31.700 -0.908 0.000 0.898 259 S N 0.963 116.577 115.700 -0.142 0.000 2.419 259 S HA -0.232 4.242 4.470 0.008 0.000 0.233 259 S C 1.568 176.181 174.600 0.022 0.000 1.016 259 S CA 1.376 59.556 58.200 -0.033 0.000 0.974 259 S CB -1.449 61.766 63.200 0.025 0.000 0.786 259 S HN 0.724 nan 8.310 nan 0.000 0.492 260 H N -0.725 118.358 119.070 0.022 0.000 2.559 260 H HA 0.293 4.853 4.556 0.008 0.000 0.273 260 H C -0.069 175.372 175.328 0.189 0.000 1.000 260 H CA -0.087 56.010 56.048 0.081 0.000 1.195 260 H CB -0.592 29.212 29.762 0.071 0.000 1.368 260 H HN 0.276 nan 8.280 nan 0.000 0.592 261 F N 3.066 122.803 119.950 -0.356 0.000 2.495 261 F HA 0.112 4.644 4.527 0.008 0.000 0.365 261 F C 0.931 176.634 175.800 -0.161 0.000 1.090 261 F CA -0.995 56.825 58.000 -0.299 0.000 1.235 261 F CB 0.349 39.112 39.000 -0.395 0.000 1.119 261 F HN 0.301 nan 8.300 nan 0.000 0.562 262 S N 1.241 116.947 115.700 0.009 0.000 2.576 262 S HA 0.027 4.502 4.470 0.008 0.000 0.272 262 S C 1.404 175.975 174.600 -0.049 0.000 1.352 262 S CA -0.127 58.078 58.200 0.008 0.000 1.021 262 S CB 0.910 64.144 63.200 0.056 0.000 0.887 262 S HN 0.736 nan 8.310 nan 0.000 0.542 263 S N 0.907 116.593 115.700 -0.024 0.000 2.399 263 S HA -0.166 4.308 4.470 0.008 0.000 0.231 263 S C 1.153 175.722 174.600 -0.052 0.000 1.022 263 S CA 1.361 59.531 58.200 -0.050 0.000 0.983 263 S CB -0.811 62.377 63.200 -0.019 0.000 0.803 263 S HN 0.757 nan 8.310 nan 0.000 0.480 264 D N 1.308 121.720 120.400 0.020 0.000 2.117 264 D HA -0.050 4.594 4.640 0.008 0.000 0.197 264 D C 1.932 178.198 176.300 -0.057 0.000 0.987 264 D CA 1.028 55.096 54.000 0.113 0.000 0.829 264 D CB -0.565 40.382 40.800 0.246 0.000 0.961 264 D HN 0.389 nan 8.370 nan 0.000 0.460 265 L N 1.609 122.645 121.223 -0.312 0.000 2.012 265 L HA -0.165 4.180 4.340 0.008 0.000 0.210 265 L C 1.916 178.371 176.870 -0.692 0.000 1.073 265 L CA 1.833 56.149 54.840 -0.873 0.000 0.748 265 L CB -0.488 40.977 42.059 -0.990 0.000 0.891 265 L HN -0.125 nan 8.230 nan 0.000 0.431 266 K N -0.697 119.362 120.400 -0.568 0.000 2.097 266 K HA -0.227 4.098 4.320 0.008 0.000 0.206 266 K C 1.843 178.095 176.600 -0.579 0.000 1.049 266 K CA 1.713 57.508 56.287 -0.821 0.000 0.933 266 K CB -0.272 31.776 32.500 -0.753 0.000 0.717 266 K HN 0.502 nan 8.250 nan 0.000 0.442 267 D N 1.047 121.256 120.400 -0.318 0.000 2.084 267 D HA -0.129 4.516 4.640 0.008 0.000 0.196 267 D C 1.920 178.058 176.300 -0.271 0.000 0.985 267 D CA 0.591 54.492 54.000 -0.166 0.000 0.826 267 D CB 0.048 40.878 40.800 0.049 0.000 0.978 267 D HN -0.004 nan 8.370 nan 0.000 0.456 268 L N 0.400 121.354 121.223 -0.449 0.000 2.021 268 L HA -0.209 4.135 4.340 0.008 0.000 0.215 268 L C 2.310 178.910 176.870 -0.450 0.000 1.074 268 L CA 1.346 55.772 54.840 -0.689 0.000 0.760 268 L CB -0.388 41.229 42.059 -0.736 0.000 0.889 268 L HN 0.311 nan 8.230 nan 0.000 0.433 269 L N -0.957 120.033 121.223 -0.388 0.000 2.093 269 L HA -0.232 4.113 4.340 0.008 0.000 0.208 269 L C 2.665 179.476 176.870 -0.099 0.000 1.085 269 L CA 1.025 55.751 54.840 -0.191 0.000 0.755 269 L CB -0.478 41.575 42.059 -0.009 0.000 0.904 269 L HN 0.260 nan 8.230 nan 0.000 0.435 270 R N 0.385 120.813 120.500 -0.120 0.000 2.148 270 R HA -0.115 4.230 4.340 0.008 0.000 0.227 270 R C 1.754 177.966 176.300 -0.147 0.000 1.103 270 R CA 1.418 57.497 56.100 -0.036 0.000 0.983 270 R CB -0.048 30.232 30.300 -0.033 0.000 0.874 270 R HN 0.434 nan 8.270 nan 0.000 0.451 271 N N -0.987 117.509 118.700 -0.341 0.000 2.424 271 N HA 0.029 4.774 4.740 0.008 0.000 0.178 271 N C 1.059 176.384 175.510 -0.309 0.000 1.060 271 N CA 0.381 53.109 53.050 -0.537 0.000 0.901 271 N CB 0.327 37.951 38.487 -1.438 0.000 0.979 271 N HN 0.122 nan 8.380 nan 0.000 0.451 272 L N -0.004 121.108 121.223 -0.186 0.000 2.200 272 L HA 0.150 4.495 4.340 0.008 0.000 0.200 272 L C 0.511 177.327 176.870 -0.090 0.000 1.072 272 L CA 0.424 55.254 54.840 -0.017 0.000 0.787 272 L CB -0.042 42.029 42.059 0.020 0.000 0.957 272 L HN 0.102 nan 8.230 nan 0.000 0.459 273 L N 1.661 122.699 121.223 -0.308 0.000 2.650 273 L HA 0.085 4.430 4.340 0.008 0.000 0.239 273 L C -0.141 176.678 176.870 -0.086 0.000 1.412 273 L CA -0.116 54.305 54.840 -0.698 0.000 1.219 273 L CB -0.640 41.071 42.059 -0.581 0.000 1.534 273 L HN 0.191 nan 8.230 nan 0.000 0.430 274 Q N 0.112 120.063 119.800 0.251 0.000 2.357 274 Q HA 0.145 4.490 4.340 0.008 0.000 0.266 274 Q C 0.371 176.626 176.000 0.424 0.000 1.021 274 Q CA -0.139 55.834 55.803 0.284 0.000 0.784 274 Q CB 1.984 30.805 28.738 0.139 0.000 1.243 274 Q HN 0.134 nan 8.270 nan 0.000 0.465 275 V N 3.187 123.302 119.914 0.335 0.000 2.490 275 V HA -0.081 4.044 4.120 0.008 0.000 0.250 275 V C 0.224 176.371 176.094 0.089 0.000 1.061 275 V CA 2.037 64.429 62.300 0.154 0.000 1.064 275 V CB -0.029 31.836 31.823 0.069 0.000 0.670 275 V HN 0.885 nan 8.190 nan 0.000 0.461 276 D N -0.160 120.302 120.400 0.104 0.000 2.325 276 D HA 0.125 4.770 4.640 0.008 0.000 0.251 276 D C 0.961 177.317 176.300 0.094 0.000 1.196 276 D CA 0.090 54.136 54.000 0.077 0.000 0.866 276 D CB 1.209 42.051 40.800 0.070 0.000 1.101 276 D HN 0.342 nan 8.370 nan 0.000 0.476 277 L N 2.876 124.144 121.223 0.075 0.000 2.465 277 L HA -0.086 4.259 4.340 0.008 0.000 0.224 277 L C 2.365 179.286 176.870 0.085 0.000 1.145 277 L CA 1.017 55.910 54.840 0.088 0.000 0.834 277 L CB -0.311 41.785 42.059 0.061 0.000 0.944 277 L HN 0.496 nan 8.230 nan 0.000 0.451 278 T N -4.035 110.562 114.554 0.072 0.000 3.055 278 T HA -0.089 4.265 4.350 0.008 0.000 0.265 278 T C 1.683 176.438 174.700 0.091 0.000 1.111 278 T CA 0.722 62.863 62.100 0.069 0.000 1.118 278 T CB 0.011 68.911 68.868 0.053 0.000 0.909 278 T HN 0.251 nan 8.240 nan 0.000 0.501 279 K N -0.078 120.386 120.400 0.107 0.000 2.360 279 K HA 0.273 4.598 4.320 0.008 0.000 0.196 279 K C 0.948 177.653 176.600 0.175 0.000 1.049 279 K CA -0.370 55.995 56.287 0.131 0.000 1.049 279 K CB 0.513 33.071 32.500 0.096 0.000 0.881 279 K HN 0.149 nan 8.250 nan 0.000 0.542 280 R N 1.615 122.222 120.500 0.178 0.000 2.370 280 R HA 0.041 4.385 4.340 0.008 0.000 0.309 280 R C -0.661 175.817 176.300 0.297 0.000 1.059 280 R CA -0.333 55.896 56.100 0.215 0.000 0.981 280 R CB 0.167 30.614 30.300 0.245 0.000 0.972 280 R HN -0.188 nan 8.270 nan 0.000 0.437 281 F N 2.651 122.608 119.950 0.010 0.000 2.628 281 F HA 0.073 4.605 4.527 0.008 0.000 0.362 281 F C 1.840 177.468 175.800 -0.288 0.000 1.148 281 F CA 1.320 59.257 58.000 -0.106 0.000 1.352 281 F CB 0.504 39.447 39.000 -0.097 0.000 1.081 281 F HN 0.881 nan 8.300 nan 0.000 0.605 282 G N 1.992 110.545 108.800 -0.411 0.000 2.317 282 G HA2 -0.382 3.583 3.960 0.008 0.000 0.227 282 G HA3 -0.382 3.583 3.960 0.008 0.000 0.227 282 G C 1.248 175.980 174.900 -0.280 0.000 1.042 282 G CA 0.478 44.964 45.100 -1.024 0.000 0.623 282 G HN 0.608 nan 8.290 nan 0.000 0.509 283 N N 0.199 118.884 118.700 -0.026 0.000 2.402 283 N HA 0.272 5.017 4.740 0.008 0.000 0.174 283 N C 1.557 177.088 175.510 0.035 0.000 1.027 283 N CA 0.545 53.652 53.050 0.095 0.000 0.891 283 N CB -0.091 38.482 38.487 0.143 0.000 1.016 283 N HN 0.583 nan 8.380 nan 0.000 0.439 284 L N 0.045 121.270 121.223 0.002 0.000 2.506 284 L HA 0.213 4.558 4.340 0.008 0.000 0.199 284 L C 2.207 179.060 176.870 -0.029 0.000 1.178 284 L CA 0.156 54.995 54.840 -0.001 0.000 0.868 284 L CB -0.185 41.875 42.059 0.002 0.000 1.451 284 L HN 0.061 nan 8.230 nan 0.000 0.526 285 K N 0.098 120.481 120.400 -0.029 0.000 2.031 285 K HA -0.129 4.196 4.320 0.008 0.000 0.205 285 K C 1.607 178.173 176.600 -0.056 0.000 1.049 285 K CA 2.012 58.280 56.287 -0.032 0.000 0.939 285 K CB -1.326 31.162 32.500 -0.021 0.000 0.717 285 K HN 0.688 nan 8.250 nan 0.000 0.438 286 N N -0.732 117.917 118.700 -0.085 0.000 2.364 286 N HA 0.152 4.897 4.740 0.008 0.000 0.183 286 N C 1.263 176.688 175.510 -0.142 0.000 1.022 286 N CA 1.156 54.136 53.050 -0.118 0.000 0.883 286 N CB 0.103 38.493 38.487 -0.161 0.000 0.965 286 N HN 0.796 nan 8.380 nan 0.000 0.438 287 G N -0.048 108.664 108.800 -0.147 0.000 2.514 287 G HA2 -0.355 3.610 3.960 0.008 0.000 0.265 287 G HA3 -0.355 3.610 3.960 0.008 0.000 0.265 287 G C 0.742 175.480 174.900 -0.270 0.000 1.150 287 G CA 0.063 45.074 45.100 -0.148 0.000 0.959 287 G HN 0.204 nan 8.290 nan 0.000 0.556 288 V N 1.671 121.441 119.914 -0.241 0.000 2.809 288 V HA -0.057 4.068 4.120 0.008 0.000 0.256 288 V C 2.413 178.283 176.094 -0.373 0.000 1.080 288 V CA 2.857 64.943 62.300 -0.357 0.000 1.102 288 V CB -0.887 30.840 31.823 -0.159 0.000 0.705 288 V HN 0.616 nan 8.190 nan 0.000 0.475 289 N N 0.066 118.585 118.700 -0.301 0.000 2.289 289 N HA -0.176 4.569 4.740 0.008 0.000 0.184 289 N C 1.323 176.651 175.510 -0.303 0.000 1.016 289 N CA 1.377 54.255 53.050 -0.286 0.000 0.872 289 N CB -0.125 38.238 38.487 -0.206 0.000 0.973 289 N HN 0.477 nan 8.380 nan 0.000 0.433 290 D N 0.575 120.723 120.400 -0.420 0.000 2.178 290 D HA -0.082 4.563 4.640 0.008 0.000 0.201 290 D C 1.750 177.692 176.300 -0.597 0.000 0.980 290 D CA 0.776 54.363 54.000 -0.689 0.000 0.842 290 D CB 0.028 40.153 40.800 -1.125 0.000 0.948 290 D HN 0.363 nan 8.370 nan 0.000 0.472 291 I N 0.380 120.745 120.570 -0.341 0.000 2.296 291 I HA -0.141 4.033 4.170 0.008 0.000 0.242 291 I C 2.212 178.401 176.117 0.120 0.000 1.087 291 I CA 0.686 62.000 61.300 0.024 0.000 1.393 291 I CB 0.001 37.935 38.000 -0.111 0.000 1.093 291 I HN -0.149 nan 8.210 nan 0.000 0.421 292 K N 0.774 121.041 120.400 -0.223 0.000 2.097 292 K HA -0.103 4.222 4.320 0.008 0.000 0.206 292 K C 1.041 177.744 176.600 0.172 0.000 1.049 292 K CA 1.126 57.217 56.287 -0.326 0.000 0.933 292 K CB -0.198 31.729 32.500 -0.955 0.000 0.717 292 K HN 0.279 nan 8.250 nan 0.000 0.442 293 N N 0.368 119.123 118.700 0.092 0.000 2.268 293 N HA -0.050 4.694 4.740 0.008 0.000 0.204 293 N C -0.026 175.619 175.510 0.225 0.000 1.124 293 N CA 0.160 53.295 53.050 0.142 0.000 0.838 293 N CB -0.010 38.488 38.487 0.019 0.000 0.994 293 N HN 0.248 nan 8.380 nan 0.000 0.489 294 H N 1.172 120.425 119.070 0.304 0.000 2.690 294 H HA 0.073 4.634 4.556 0.008 0.000 0.365 294 H C 0.815 176.338 175.328 0.325 0.000 1.142 294 H CA 0.633 56.896 56.048 0.358 0.000 1.417 294 H CB 1.396 31.468 29.762 0.516 0.000 1.446 294 H HN -0.096 nan 8.280 nan 0.000 0.599 295 K N 2.546 122.848 120.400 -0.164 0.000 2.148 295 K HA -0.168 4.157 4.320 0.008 0.000 0.204 295 K C 1.885 178.608 176.600 0.205 0.000 1.050 295 K CA 1.249 57.539 56.287 0.004 0.000 0.942 295 K CB -0.098 32.332 32.500 -0.116 0.000 0.724 295 K HN 0.575 nan 8.250 nan 0.000 0.446 296 W N 0.014 121.462 121.300 0.247 0.000 2.364 296 W HA -0.143 4.522 4.660 0.008 0.000 0.281 296 W C 0.638 177.074 176.519 -0.139 0.000 1.219 296 W CA 1.206 58.542 57.345 -0.015 0.000 1.220 296 W CB -0.007 29.344 29.460 -0.182 0.000 1.127 296 W HN -0.045 nan 8.180 nan 0.000 0.556 297 F N -0.058 120.035 119.950 0.237 0.000 2.660 297 F HA 0.288 4.820 4.527 0.009 0.000 0.302 297 F C 2.039 177.841 175.800 0.002 0.000 1.103 297 F CA 0.409 58.442 58.000 0.056 0.000 1.340 297 F CB -0.970 38.263 39.000 0.387 0.000 1.048 297 F HN -0.063 nan 8.300 nan 0.000 0.551 298 A N -0.157 122.736 122.820 0.121 0.000 1.969 298 A HA -0.177 4.148 4.320 0.008 0.000 0.218 298 A C 2.286 179.871 177.584 0.001 0.000 1.169 298 A CA 2.054 54.141 52.037 0.083 0.000 0.635 298 A CB -1.159 17.870 19.000 0.048 0.000 0.810 298 A HN 0.354 nan 8.150 nan 0.000 0.445 299 T N -2.938 111.568 114.554 -0.080 0.000 3.160 299 T HA 0.070 4.425 4.350 0.008 0.000 0.257 299 T C 0.504 175.110 174.700 -0.158 0.000 1.147 299 T CA 0.877 62.908 62.100 -0.116 0.000 1.064 299 T CB -0.731 68.045 68.868 -0.154 0.000 0.949 299 T HN 0.178 nan 8.240 nan 0.000 0.526 300 T N 3.370 117.806 114.554 -0.197 0.000 2.729 300 T HA 0.216 4.571 4.350 0.008 0.000 0.296 300 T C -0.439 174.007 174.700 -0.423 0.000 0.928 300 T CA -0.466 61.379 62.100 -0.424 0.000 1.045 300 T CB 0.869 69.288 68.868 -0.748 0.000 0.902 300 T HN 0.211 nan 8.240 nan 0.000 0.500 301 D N 2.589 122.814 120.400 -0.291 0.000 2.422 301 D HA 0.133 4.778 4.640 0.008 0.000 0.227 301 D C 0.301 176.527 176.300 -0.123 0.000 1.190 301 D CA -0.658 53.265 54.000 -0.128 0.000 0.905 301 D CB 0.290 41.060 40.800 -0.051 0.000 1.034 301 D HN 0.602 nan 8.370 nan 0.000 0.507 302 W N 2.997 124.315 121.300 0.031 0.000 2.402 302 W HA -0.101 4.563 4.660 0.007 0.000 0.286 302 W C 2.530 179.093 176.519 0.073 0.000 1.221 302 W CA 1.066 58.433 57.345 0.037 0.000 1.257 302 W CB -0.362 29.101 29.460 0.004 0.000 1.120 302 W HN 0.467 nan 8.180 nan 0.000 0.551 303 I N -0.281 120.450 120.570 0.268 0.000 2.406 303 I HA 0.085 4.259 4.170 0.008 0.000 0.249 303 I C 2.210 178.430 176.117 0.173 0.000 1.122 303 I CA 2.098 63.514 61.300 0.192 0.000 1.431 303 I CB -1.614 36.455 38.000 0.115 0.000 1.087 303 I HN 0.059 nan 8.210 nan 0.000 0.424 304 A N 0.256 123.146 122.820 0.116 0.000 1.972 304 A HA -0.068 4.257 4.320 0.008 0.000 0.219 304 A C 2.288 179.950 177.584 0.131 0.000 1.169 304 A CA 1.687 53.777 52.037 0.088 0.000 0.635 304 A CB -0.598 18.433 19.000 0.051 0.000 0.810 304 A HN 0.587 nan 8.150 nan 0.000 0.446 305 I N -1.576 119.088 120.570 0.157 0.000 2.202 305 I HA -0.213 3.962 4.170 0.008 0.000 0.242 305 I C 2.403 178.736 176.117 0.360 0.000 1.091 305 I CA 1.608 63.048 61.300 0.233 0.000 1.368 305 I CB -1.421 36.644 38.000 0.110 0.000 1.058 305 I HN 0.588 nan 8.210 nan 0.000 0.410 306 Y N 2.429 122.844 120.300 0.191 0.000 2.207 306 Y HA -0.298 4.256 4.550 0.007 0.000 0.287 306 Y C 2.606 178.416 175.900 -0.149 0.000 1.156 306 Y CA 2.661 60.773 58.100 0.021 0.000 1.182 306 Y CB -0.600 37.810 38.460 -0.083 0.000 0.979 306 Y HN 0.332 nan 8.280 nan 0.000 0.521 307 Q N 0.946 120.646 119.800 -0.167 0.000 2.403 307 Q HA 0.234 4.579 4.340 0.008 0.000 0.203 307 Q C 1.100 176.937 176.000 -0.272 0.000 0.932 307 Q CA 0.645 56.278 55.803 -0.283 0.000 0.945 307 Q CB -0.740 27.947 28.738 -0.085 0.000 1.045 307 Q HN 0.647 nan 8.270 nan 0.000 0.511 308 R N -2.518 117.843 120.500 -0.232 0.000 3.651 308 R HA -0.198 4.146 4.340 0.008 0.000 0.292 308 R C 1.219 177.464 176.300 -0.092 0.000 1.161 308 R CA 0.971 56.833 56.100 -0.398 0.000 0.787 308 R CB -2.767 27.123 30.300 -0.684 0.000 1.249 308 R HN 0.597 nan 8.270 nan 0.000 0.476 309 K N 0.303 120.723 120.400 0.032 0.000 2.367 309 K HA 0.289 4.614 4.320 0.008 0.000 0.194 309 K C 0.685 177.345 176.600 0.101 0.000 1.027 309 K CA 1.016 57.331 56.287 0.045 0.000 1.075 309 K CB 0.717 33.224 32.500 0.012 0.000 0.845 309 K HN 0.120 nan 8.250 nan 0.000 0.529 310 V N 1.922 121.963 119.914 0.211 0.000 2.649 310 V HA 0.209 4.334 4.120 0.008 0.000 0.292 310 V C 0.185 176.359 176.094 0.133 0.000 1.055 310 V CA -0.847 61.550 62.300 0.161 0.000 1.023 310 V CB 1.499 33.445 31.823 0.205 0.000 0.992 310 V HN 0.575 nan 8.190 nan 0.000 0.480 311 E N 2.314 122.478 120.200 -0.060 0.000 2.229 311 E HA 0.536 4.891 4.350 0.008 0.000 0.283 311 E C -0.012 176.315 176.600 -0.455 0.000 1.030 311 E CA -0.493 55.813 56.400 -0.156 0.000 0.836 311 E CB 1.201 30.814 29.700 -0.145 0.000 1.068 311 E HN 0.889 nan 8.360 nan 0.000 0.401 312 A N 5.289 127.782 122.820 -0.546 0.000 2.425 312 A HA 0.214 4.539 4.320 0.008 0.000 0.249 312 A C -1.561 175.544 177.584 -0.799 0.000 1.084 312 A CA -1.069 50.334 52.037 -1.055 0.000 0.781 312 A CB 0.105 18.716 19.000 -0.649 0.000 1.019 312 A HN 0.621 nan 8.150 nan 0.000 0.490 313 P HA 0.056 nan 4.420 nan 0.000 0.237 313 P C -0.396 176.689 177.300 -0.358 0.000 1.178 313 P CA 0.924 63.630 63.100 -0.658 0.000 0.766 313 P CB -0.088 31.093 31.700 -0.866 0.000 0.876 314 F N 0.299 119.941 119.950 -0.514 0.000 2.839 314 F HA 0.407 4.939 4.527 0.008 0.000 0.344 314 F C -1.671 173.998 175.800 -0.218 0.000 1.242 314 F CA -1.203 56.626 58.000 -0.284 0.000 1.091 314 F CB 0.716 39.615 39.000 -0.169 0.000 1.374 314 F HN -0.418 nan 8.300 nan 0.000 0.553 315 I N 8.320 128.429 120.570 -0.768 0.000 2.336 315 I HA 0.461 4.636 4.170 0.008 0.000 0.292 315 I C -1.974 173.549 176.117 -0.990 0.000 0.991 315 I CA -2.071 58.847 61.300 -0.636 0.000 1.227 315 I CB 1.206 39.003 38.000 -0.339 0.000 1.366 315 I HN 0.368 nan 8.210 nan 0.000 0.466 316 P HA 0.246 nan 4.420 nan 0.000 0.274 316 P C -0.553 176.586 177.300 -0.269 0.000 1.237 316 P CA -0.661 62.104 63.100 -0.558 0.000 0.793 316 P CB 0.368 31.972 31.700 -0.161 0.000 0.977 317 K N -0.284 120.039 120.400 -0.128 0.000 2.484 317 K HA 0.406 4.731 4.320 0.008 0.000 0.280 317 K C -0.035 176.554 176.600 -0.018 0.000 1.013 317 K CA 0.284 56.538 56.287 -0.054 0.000 1.029 317 K CB -1.138 nan 32.500 nan 0.000 0.902 317 K HN 0.563 nan 8.250 nan 0.000 0.481 318 F N 1.236 121.175 119.950 -0.019 0.000 2.443 318 F HA 0.612 5.144 4.527 0.008 0.000 0.369 318 F C 1.070 176.885 175.800 0.024 0.000 1.090 318 F CA -0.595 57.409 58.000 0.007 0.000 1.129 318 F CB 0.192 nan 39.000 nan 0.000 1.367 318 F HN 0.917 nan 8.300 nan 0.000 0.465 319 K N 1.895 122.323 120.400 0.048 0.000 2.911 319 K HA 0.574 4.899 4.320 0.008 0.000 0.239 319 K C 1.033 177.662 176.600 0.049 0.000 1.090 319 K CA 0.274 56.590 56.287 0.048 0.000 1.225 319 K CB -0.604 nan 32.500 nan 0.000 1.087 319 K HN 2.776 nan 8.250 nan 0.000 0.464 320 G N 1.072 109.900 108.800 0.046 0.000 2.730 320 G HA2 -0.103 3.861 3.960 0.008 0.000 0.686 320 G HA3 -0.103 3.861 3.960 0.008 0.000 0.686 320 G C -2.624 172.310 174.900 0.057 0.000 1.343 320 G CA -0.482 44.648 45.100 0.049 0.000 0.826 320 G HN 0.432 nan 8.290 nan 0.000 0.582 321 P HA 0.386 nan 4.420 nan 0.000 0.267 321 P C 1.209 178.423 177.300 -0.144 0.000 1.200 321 P CA 1.675 64.796 63.100 0.035 0.000 0.772 321 P CB 0.652 32.449 31.700 0.161 0.000 0.855 322 G N 1.066 109.571 108.800 -0.492 0.000 2.205 322 G HA2 -0.241 3.724 3.960 0.008 0.000 0.261 322 G HA3 -0.241 3.724 3.960 0.008 0.000 0.261 322 G C 0.065 174.855 174.900 -0.183 0.000 0.980 322 G CA 0.389 45.098 45.100 -0.652 0.000 0.632 322 G HN 0.713 nan 8.290 nan 0.000 0.533 323 D N 0.612 121.012 120.400 -0.001 0.000 2.304 323 D HA 0.551 5.196 4.640 0.008 0.000 0.250 323 D C 1.476 177.910 176.300 0.223 0.000 1.107 323 D CA 0.825 54.882 54.000 0.095 0.000 0.885 323 D CB 0.812 41.676 40.800 0.106 0.000 1.192 323 D HN 0.288 nan 8.370 nan 0.000 0.436 324 T N -1.005 113.680 114.554 0.218 0.000 3.252 324 T HA 0.081 4.436 4.350 0.008 0.000 0.286 324 T C 1.365 176.297 174.700 0.386 0.000 1.013 324 T CA 0.055 62.373 62.100 0.365 0.000 0.914 324 T CB -0.279 68.704 68.868 0.190 0.000 1.131 324 T HN 0.250 nan 8.240 nan 0.000 0.529 325 S N 1.663 117.521 115.700 0.263 0.000 2.507 325 S HA -0.045 4.430 4.470 0.008 0.000 0.235 325 S C 1.412 176.118 174.600 0.178 0.000 0.988 325 S CA 0.240 58.554 58.200 0.190 0.000 0.944 325 S CB -0.549 62.730 63.200 0.132 0.000 0.762 325 S HN 0.467 nan 8.310 nan 0.000 0.526 326 N N 0.449 119.265 118.700 0.193 0.000 2.336 326 N HA 0.292 5.037 4.740 0.008 0.000 0.189 326 N C -0.887 174.467 175.510 -0.259 0.000 1.113 326 N CA 0.213 53.259 53.050 -0.008 0.000 0.858 326 N CB 0.004 38.470 38.487 -0.035 0.000 0.970 326 N HN 0.429 nan 8.380 nan 0.000 0.471 327 F N 0.472 120.508 119.950 0.143 0.000 2.538 327 F HA 0.317 4.849 4.527 0.008 0.000 0.325 327 F C 0.859 176.727 175.800 0.114 0.000 1.066 327 F CA -1.128 56.967 58.000 0.158 0.000 0.946 327 F CB 1.142 40.273 39.000 0.217 0.000 1.199 327 F HN -0.257 nan 8.300 nan 0.000 0.473 328 D N 0.597 121.165 120.400 0.280 0.000 2.371 328 D HA 0.112 4.757 4.640 0.008 0.000 0.242 328 D C -0.699 175.606 176.300 0.008 0.000 1.218 328 D CA 0.087 54.120 54.000 0.054 0.000 0.945 328 D CB 0.602 41.326 40.800 -0.127 0.000 1.137 328 D HN 0.357 nan 8.370 nan 0.000 0.464 329 D N -0.170 120.149 120.400 -0.135 0.000 2.225 329 D HA 0.312 4.957 4.640 0.008 0.000 0.249 329 D C -0.530 175.597 176.300 -0.289 0.000 1.052 329 D CA 0.059 54.011 54.000 -0.080 0.000 0.909 329 D CB 0.814 41.599 40.800 -0.025 0.000 1.186 329 D HN 0.234 nan 8.370 nan 0.000 0.431 330 Y N -0.605 119.727 120.300 0.053 0.000 2.553 330 Y HA 0.378 4.933 4.550 0.008 0.000 0.347 330 Y C 0.881 176.798 175.900 0.029 0.000 1.019 330 Y CA -1.028 57.095 58.100 0.039 0.000 1.032 330 Y CB 0.970 39.450 38.460 0.035 0.000 1.284 330 Y HN 0.342 nan 8.280 nan 0.000 0.466 331 E N 1.952 122.260 120.200 0.179 0.000 2.417 331 E HA 0.159 4.514 4.350 0.008 0.000 0.261 331 E C -0.386 176.274 176.600 0.101 0.000 1.000 331 E CA -0.451 56.014 56.400 0.108 0.000 0.919 331 E CB 0.099 29.848 29.700 0.081 0.000 0.955 331 E HN 0.443 nan 8.360 nan 0.000 0.455 332 E N 1.340 121.585 120.200 0.074 0.000 2.349 332 E HA 0.413 4.768 4.350 0.008 0.000 0.265 332 E C -0.333 176.292 176.600 0.042 0.000 1.064 332 E CA -0.185 56.249 56.400 0.056 0.000 0.886 332 E CB 1.360 31.090 29.700 0.049 0.000 1.036 332 E HN 0.724 nan 8.360 nan 0.000 0.413 333 E N 1.369 121.589 120.200 0.033 0.000 2.291 333 E HA 0.111 4.466 4.350 0.008 0.000 0.276 333 E C -0.928 175.688 176.600 0.025 0.000 0.896 333 E CA -0.521 55.895 56.400 0.026 0.000 0.774 333 E CB 1.344 31.056 29.700 0.020 0.000 1.227 333 E HN 0.194 nan 8.360 nan 0.000 0.413 334 E N 2.928 123.144 120.200 0.027 0.000 2.384 334 E HA 0.072 4.426 4.350 0.008 0.000 0.266 334 E C 0.137 176.755 176.600 0.030 0.000 1.012 334 E CA -0.180 56.239 56.400 0.031 0.000 0.901 334 E CB 0.479 30.197 29.700 0.030 0.000 0.967 334 E HN 0.387 nan 8.360 nan 0.000 0.435 335 I N 3.345 123.940 120.570 0.042 0.000 2.517 335 I HA 0.034 4.209 4.170 0.008 0.000 0.285 335 I C 1.033 177.177 176.117 0.046 0.000 1.106 335 I CA 0.370 61.701 61.300 0.051 0.000 1.402 335 I CB -0.392 37.663 38.000 0.092 0.000 1.399 335 I HN 0.151 nan 8.210 nan 0.000 0.535 336 R N 5.517 126.037 120.500 0.033 0.000 2.295 336 R HA 0.663 5.008 4.340 0.008 0.000 0.324 336 R C -0.914 175.405 176.300 0.031 0.000 0.968 336 R CA -0.435 55.682 56.100 0.029 0.000 0.837 336 R CB 1.429 31.739 30.300 0.016 0.000 1.133 336 R HN 0.458 nan 8.270 nan 0.000 0.450 340 N N 3.496 122.205 118.700 0.015 0.000 2.443 340 N HA 0.259 5.004 4.740 0.008 0.000 0.295 340 N C -0.795 174.723 175.510 0.013 0.000 1.076 340 N CA -0.370 52.688 53.050 0.014 0.000 0.919 340 N CB 2.063 40.557 38.487 0.011 0.000 1.176 340 N HN 0.313 nan 8.380 nan 0.000 0.487 341 E N 1.829 122.040 120.200 0.017 0.000 2.299 341 E HA -0.013 4.342 4.350 0.008 0.000 0.272 341 E C -0.673 175.936 176.600 0.015 0.000 1.043 341 E CA -0.188 56.223 56.400 0.018 0.000 0.895 341 E CB 0.393 30.109 29.700 0.028 0.000 1.011 341 E HN 0.128 nan 8.360 nan 0.000 0.432 342 K N 3.412 123.814 120.400 0.004 0.000 2.183 342 K HA 0.189 4.514 4.320 0.008 0.000 0.274 342 K C -0.041 176.585 176.600 0.042 0.000 1.009 342 K CA -0.546 55.745 56.287 0.007 0.000 0.888 342 K CB 1.136 33.623 32.500 -0.022 0.000 1.078 342 K HN 0.742 nan 8.250 nan 0.000 0.459 343 C N 2.051 121.395 119.300 0.073 0.000 4.235 343 C HA -0.135 4.330 4.460 0.008 0.000 0.301 343 C C 1.943 177.040 174.990 0.179 0.000 1.409 343 C CA 0.536 59.640 59.018 0.143 0.000 2.024 343 C CB -2.497 25.420 27.740 0.295 0.000 1.286 343 C HN 1.060 nan 8.230 nan 0.000 0.746 344 G N 1.572 110.432 108.800 0.099 0.000 2.446 344 G HA2 -0.252 3.713 3.960 0.008 0.000 0.217 344 G HA3 -0.252 3.713 3.960 0.008 0.000 0.217 344 G C 1.511 176.460 174.900 0.080 0.000 1.168 344 G CA 1.721 46.878 45.100 0.094 0.000 0.771 344 G HN 1.011 nan 8.290 nan 0.000 0.551 345 K N 0.344 120.764 120.400 0.034 0.000 2.155 345 K HA 0.147 4.472 4.320 0.008 0.000 0.203 345 K C 2.168 178.734 176.600 -0.056 0.000 1.052 345 K CA 1.564 57.849 56.287 -0.004 0.000 0.948 345 K CB -0.529 31.962 32.500 -0.015 0.000 0.728 345 K HN 0.442 nan 8.250 nan 0.000 0.448 346 E N 0.078 120.209 120.200 -0.115 0.000 2.152 346 E HA 0.104 4.458 4.350 0.008 0.000 0.192 346 E C 0.984 177.276 176.600 -0.513 0.000 0.983 346 E CA 1.266 57.456 56.400 -0.351 0.000 0.818 346 E CB -0.210 29.183 29.700 -0.512 0.000 0.758 346 E HN 0.650 nan 8.360 nan 0.000 0.467 347 F N -0.033 119.904 119.950 -0.022 0.000 2.684 347 F HA 0.169 4.700 4.527 0.007 0.000 0.298 347 F C 1.683 177.515 175.800 0.052 0.000 1.120 347 F CA -0.155 57.847 58.000 0.002 0.000 1.332 347 F CB 0.142 39.099 39.000 -0.071 0.000 0.986 347 F HN -0.057 nan 8.300 nan 0.000 0.524 348 S N 0.063 115.835 115.700 0.120 0.000 2.400 348 S HA -0.273 4.202 4.470 0.008 0.000 0.232 348 S C 1.725 176.388 174.600 0.106 0.000 1.025 348 S CA 1.558 59.819 58.200 0.102 0.000 0.993 348 S CB -0.593 62.634 63.200 0.044 0.000 0.808 348 S HN 0.711 nan 8.310 nan 0.000 0.478 349 E N -0.216 120.037 120.200 0.088 0.000 2.481 349 E HA 0.131 4.486 4.350 0.008 0.000 0.195 349 E C 0.580 177.236 176.600 0.093 0.000 1.047 349 E CA -0.477 55.952 56.400 0.048 0.000 0.867 349 E CB -0.238 29.450 29.700 -0.021 0.000 0.858 349 E HN 0.525 nan 8.360 nan 0.000 0.513 350 F N 0.000 119.984 119.950 0.056 0.000 2.286 350 F HA 0.000 4.533 4.527 0.010 0.000 0.279 350 F CA 0.000 58.040 58.000 0.066 0.000 1.383 350 F CB 0.000 39.069 39.000 0.116 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574