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 3mp3_1_C DATA FIRST_RESID 28 DATA SEQUENCE TLPKRVKIVE VGPRDGLQNE KNIVSTPVKI KLIDMLSEAG LSVIETTSFV DATA SEQUENCE SPKWVPQMGD HTEVLKGIQK FPGINYPVLT PNLKGFEAAV AAGAKEVVIF DATA SEQUENCE GAASELFTKK NINCSIEESF QRFDAILKAA QSANISVRGY VSCALGCPYE DATA SEQUENCE GKISPAKVAE VTKKFYSMGC YEISLGDTIG VGTPGIMKDM LSAVMQEVPL DATA SEQUENCE AALAVHCHDT YGQALANTLM ALQMGVSVVD SSVAGLGGCP YAQGASGNLA DATA SEQUENCE TEDLVYMLEG LGIHTGVNLQ KLLEAGNFIC QALNRKTSSK VAQATC 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 28 T HA 0.000 nan 4.350 nan 0.000 0.228 28 T C 0.000 174.695 174.700 -0.008 0.000 1.109 28 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 28 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 29 L N 3.090 124.308 121.223 -0.007 0.000 2.375 29 L HA 0.492 4.831 4.340 -0.002 0.000 0.271 29 L C -1.881 174.986 176.870 -0.004 0.000 1.107 29 L CA -1.785 53.051 54.840 -0.007 0.000 0.806 29 L CB 0.525 42.579 42.059 -0.009 0.000 1.146 29 L HN 0.480 nan 8.230 nan 0.000 0.447 30 P HA 0.141 nan 4.420 nan 0.000 0.274 30 P C -0.418 176.888 177.300 0.010 0.000 1.231 30 P CA -0.549 62.553 63.100 0.003 0.000 0.790 30 P CB 1.006 32.709 31.700 0.004 0.000 0.951 31 K N 1.405 121.813 120.400 0.013 0.000 2.288 31 K HA -0.040 4.278 4.320 -0.002 0.000 0.201 31 K C 1.008 177.638 176.600 0.050 0.000 1.048 31 K CA 1.062 57.361 56.287 0.020 0.000 0.956 31 K CB -0.059 32.446 32.500 0.008 0.000 0.746 31 K HN 0.640 nan 8.250 nan 0.000 0.461 32 R N -0.976 119.557 120.500 0.055 0.000 2.594 32 R HA 0.480 4.818 4.340 -0.002 0.000 0.265 32 R C -1.279 175.060 176.300 0.066 0.000 1.070 32 R CA -0.719 55.443 56.100 0.103 0.000 0.909 32 R CB 1.255 31.656 30.300 0.168 0.000 1.243 32 R HN -0.265 nan 8.270 nan 0.000 0.455 33 V N 1.847 121.791 119.914 0.049 0.000 2.555 33 V HA 0.405 4.524 4.120 -0.002 0.000 0.302 33 V C -0.186 175.915 176.094 0.011 0.000 1.038 33 V CA -0.866 61.444 62.300 0.017 0.000 0.887 33 V CB 1.900 33.720 31.823 -0.005 0.000 0.991 33 V HN 0.669 nan 8.190 nan 0.000 0.434 34 K N 5.184 125.590 120.400 0.010 0.000 2.250 34 K HA 0.472 4.791 4.320 -0.002 0.000 0.280 34 K C -0.676 175.917 176.600 -0.011 0.000 1.098 34 K CA -0.358 55.932 56.287 0.006 0.000 0.916 34 K CB 0.402 32.913 32.500 0.018 0.000 1.209 34 K HN 0.626 nan 8.250 nan 0.000 0.461 35 I N 4.162 124.719 120.570 -0.023 0.000 2.416 35 I HA 0.055 4.223 4.170 -0.002 0.000 0.288 35 I C 0.039 176.142 176.117 -0.022 0.000 1.051 35 I CA -0.719 60.566 61.300 -0.026 0.000 1.375 35 I CB 1.396 39.376 38.000 -0.033 0.000 1.407 35 I HN 0.148 nan 8.210 nan 0.000 0.516 36 V N 5.841 125.746 119.914 -0.014 0.000 2.304 36 V HA 0.119 4.238 4.120 -0.002 0.000 0.269 36 V C 0.230 176.329 176.094 0.008 0.000 1.036 36 V CA -0.561 61.738 62.300 -0.002 0.000 0.840 36 V CB 1.023 32.849 31.823 0.005 0.000 1.036 36 V HN 0.649 nan 8.190 nan 0.000 0.466 37 E N 4.503 124.705 120.200 0.003 0.000 2.166 37 E HA 0.149 4.497 4.350 -0.002 0.000 0.279 37 E C 0.511 177.137 176.600 0.043 0.000 1.095 37 E CA -0.119 56.288 56.400 0.011 0.000 0.888 37 E CB 1.111 30.812 29.700 0.002 0.000 1.041 37 E HN 0.539 nan 8.360 nan 0.000 0.414 38 V N 2.518 122.464 119.914 0.053 0.000 3.376 38 V HA 0.408 4.527 4.120 -0.002 0.000 0.313 38 V C 1.452 177.585 176.094 0.065 0.000 1.393 38 V CA 0.407 62.763 62.300 0.093 0.000 1.125 38 V CB 0.231 32.162 31.823 0.179 0.000 1.037 38 V HN 0.562 nan 8.190 nan 0.000 0.440 39 G N 2.559 111.380 108.800 0.034 0.000 2.514 39 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.217 39 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.217 39 G C 0.243 175.158 174.900 0.024 0.000 1.198 39 G CA 1.530 46.640 45.100 0.016 0.000 0.780 39 G HN 0.613 nan 8.290 nan 0.000 0.565 40 P HA -0.131 nan 4.420 nan 0.000 0.224 40 P C 1.322 178.642 177.300 0.033 0.000 1.142 40 P CA 1.123 64.245 63.100 0.037 0.000 0.778 40 P CB 0.159 31.895 31.700 0.059 0.000 0.764 41 R N -0.046 120.480 120.500 0.043 0.000 2.450 41 R HA 0.054 4.393 4.340 -0.002 0.000 0.149 41 R C 1.830 178.147 176.300 0.029 0.000 1.895 41 R CA 0.709 56.829 56.100 0.034 0.000 1.488 41 R CB -1.029 29.300 30.300 0.048 0.000 1.316 41 R HN -0.190 nan 8.270 nan 0.000 0.474 42 D N -0.022 120.409 120.400 0.052 0.000 2.133 42 D HA -0.115 4.523 4.640 -0.002 0.000 0.192 42 D C 1.591 177.918 176.300 0.044 0.000 1.001 42 D CA 2.137 56.176 54.000 0.064 0.000 0.844 42 D CB -0.572 40.326 40.800 0.164 0.000 0.944 42 D HN 0.476 nan 8.370 nan 0.000 0.447 43 G N 0.158 108.973 108.800 0.026 0.000 2.524 43 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.215 43 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.215 43 G C 1.515 176.409 174.900 -0.010 0.000 1.239 43 G CA 0.848 45.944 45.100 -0.007 0.000 0.798 43 G HN 0.284 nan 8.290 nan 0.000 0.557 44 L N 0.830 122.048 121.223 -0.009 0.000 2.043 44 L HA -0.150 4.188 4.340 -0.002 0.000 0.212 44 L C 2.913 179.779 176.870 -0.006 0.000 1.075 44 L CA 2.123 56.954 54.840 -0.015 0.000 0.752 44 L CB -1.112 40.938 42.059 -0.016 0.000 0.891 44 L HN 0.462 nan 8.230 nan 0.000 0.432 45 Q N -0.121 119.682 119.800 0.005 0.000 2.045 45 Q HA -0.254 4.085 4.340 -0.002 0.000 0.206 45 Q C 1.179 177.189 176.000 0.017 0.000 0.991 45 Q CA 2.308 58.120 55.803 0.014 0.000 0.851 45 Q CB -0.092 28.658 28.738 0.019 0.000 0.911 45 Q HN 0.596 nan 8.270 nan 0.000 0.418 46 N N 0.429 119.140 118.700 0.019 0.000 2.362 46 N HA 0.036 4.775 4.740 -0.002 0.000 0.211 46 N C -0.931 174.578 175.510 -0.002 0.000 1.170 46 N CA -0.205 52.857 53.050 0.019 0.000 0.828 46 N CB 0.442 38.954 38.487 0.042 0.000 1.034 46 N HN 0.165 nan 8.380 nan 0.000 0.475 47 E N 0.372 120.566 120.200 -0.010 0.000 2.277 47 E HA 0.202 4.550 4.350 -0.002 0.000 0.274 47 E C 0.497 177.084 176.600 -0.021 0.000 1.022 47 E CA -0.377 56.010 56.400 -0.023 0.000 0.853 47 E CB 0.867 30.548 29.700 -0.032 0.000 1.086 47 E HN -0.133 nan 8.360 nan 0.000 0.397 48 K N 1.140 121.525 120.400 -0.025 0.000 2.097 48 K HA 0.061 4.379 4.320 -0.002 0.000 0.205 48 K C 0.141 176.726 176.600 -0.024 0.000 1.050 48 K CA 0.936 57.209 56.287 -0.023 0.000 0.938 48 K CB -0.045 32.440 32.500 -0.025 0.000 0.718 48 K HN 0.351 nan 8.250 nan 0.000 0.442 49 N N 0.967 119.648 118.700 -0.031 0.000 2.456 49 N HA 0.288 5.026 4.740 -0.002 0.000 0.296 49 N C -0.321 175.167 175.510 -0.036 0.000 1.102 49 N CA -0.519 52.511 53.050 -0.034 0.000 0.924 49 N CB 1.596 40.057 38.487 -0.043 0.000 1.186 49 N HN 0.057 nan 8.380 nan 0.000 0.492 50 I N -1.356 119.194 120.570 -0.034 0.000 2.404 50 I HA 0.536 4.704 4.170 -0.002 0.000 0.293 50 I C 0.249 176.342 176.117 -0.040 0.000 0.992 50 I CA -1.110 60.170 61.300 -0.034 0.000 1.149 50 I CB 1.417 39.402 38.000 -0.025 0.000 1.315 50 I HN 0.087 nan 8.210 nan 0.000 0.446 51 V N 1.981 121.867 119.914 -0.046 0.000 2.966 51 V HA 0.661 4.780 4.120 -0.002 0.000 0.317 51 V C 0.676 176.750 176.094 -0.033 0.000 1.070 51 V CA -0.610 61.661 62.300 -0.049 0.000 1.008 51 V CB 1.285 33.063 31.823 -0.075 0.000 1.070 51 V HN 0.970 nan 8.190 nan 0.000 0.457 52 S N 0.665 116.352 115.700 -0.022 0.000 2.593 52 S HA 0.118 4.587 4.470 -0.002 0.000 0.269 52 S C 1.067 175.664 174.600 -0.006 0.000 1.334 52 S CA 0.451 58.644 58.200 -0.012 0.000 1.015 52 S CB 0.793 63.993 63.200 0.000 0.000 0.912 52 S HN 0.870 nan 8.310 nan 0.000 0.541 53 T N 3.056 117.602 114.554 -0.014 0.000 2.720 53 T HA -0.021 4.328 4.350 -0.002 0.000 0.268 53 T C -0.759 173.946 174.700 0.009 0.000 1.037 53 T CA 1.667 63.758 62.100 -0.015 0.000 1.144 53 T CB -1.238 67.612 68.868 -0.030 0.000 0.864 53 T HN 0.711 nan 8.240 nan 0.000 0.444 54 P HA 0.072 nan 4.420 nan 0.000 0.221 54 P C 1.614 178.962 177.300 0.082 0.000 1.150 54 P CA 0.575 63.698 63.100 0.038 0.000 0.800 54 P CB -0.138 31.581 31.700 0.032 0.000 0.787 55 V N 1.215 121.183 119.914 0.089 0.000 2.307 55 V HA -0.215 3.904 4.120 -0.002 0.000 0.245 55 V C 2.650 178.838 176.094 0.157 0.000 1.045 55 V CA 1.889 64.284 62.300 0.158 0.000 1.024 55 V CB -0.990 30.864 31.823 0.052 0.000 0.651 55 V HN 0.129 nan 8.190 nan 0.000 0.449 56 K N -0.111 120.330 120.400 0.068 0.000 2.032 56 K HA -0.149 4.170 4.320 -0.002 0.000 0.209 56 K C 2.013 178.663 176.600 0.083 0.000 1.048 56 K CA 1.761 58.081 56.287 0.056 0.000 0.927 56 K CB -0.371 32.138 32.500 0.015 0.000 0.712 56 K HN 0.406 nan 8.250 nan 0.000 0.441 57 I N 1.220 121.828 120.570 0.064 0.000 2.361 57 I HA -0.270 3.898 4.170 -0.002 0.000 0.251 57 I C 2.588 178.743 176.117 0.064 0.000 1.133 57 I CA 1.140 62.467 61.300 0.045 0.000 1.413 57 I CB -0.283 37.730 38.000 0.022 0.000 1.073 57 I HN 0.196 nan 8.210 nan 0.000 0.424 58 K N 1.088 121.553 120.400 0.109 0.000 2.025 58 K HA -0.214 4.104 4.320 -0.002 0.000 0.207 58 K C 2.220 178.871 176.600 0.084 0.000 1.049 58 K CA 1.310 57.625 56.287 0.047 0.000 0.933 58 K CB -0.129 32.360 32.500 -0.018 0.000 0.714 58 K HN 0.095 nan 8.250 nan 0.000 0.438 59 L N 1.984 123.423 121.223 0.360 0.000 1.956 59 L HA -0.240 4.099 4.340 -0.002 0.000 0.216 59 L C 2.050 179.002 176.870 0.137 0.000 1.073 59 L CA 1.770 56.825 54.840 0.358 0.000 0.762 59 L CB -0.569 41.661 42.059 0.285 0.000 0.889 59 L HN 0.241 nan 8.230 nan 0.000 0.433 60 I N -0.112 120.518 120.570 0.100 0.000 2.074 60 I HA -0.407 3.761 4.170 -0.002 0.000 0.238 60 I C 2.151 178.274 176.117 0.009 0.000 1.037 60 I CA 1.976 63.316 61.300 0.068 0.000 1.301 60 I CB -0.728 37.309 38.000 0.063 0.000 1.016 60 I HN 0.386 nan 8.210 nan 0.000 0.400 61 D N 0.042 120.428 120.400 -0.024 0.000 2.218 61 D HA -0.192 4.447 4.640 -0.002 0.000 0.204 61 D C 2.060 178.268 176.300 -0.153 0.000 0.976 61 D CA 1.120 55.058 54.000 -0.104 0.000 0.853 61 D CB -0.171 40.662 40.800 0.054 0.000 0.939 61 D HN 0.360 nan 8.370 nan 0.000 0.481 62 M N -0.247 119.309 119.600 -0.073 0.000 2.254 62 M HA -0.051 4.428 4.480 -0.002 0.000 0.265 62 M C 1.784 178.041 176.300 -0.071 0.000 1.066 62 M CA 0.881 56.137 55.300 -0.072 0.000 1.123 62 M CB 0.199 32.754 32.600 -0.074 0.000 1.388 62 M HN -0.026 nan 8.290 nan 0.000 0.425 63 L N -1.288 119.904 121.223 -0.053 0.000 2.156 63 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 63 L C 2.332 179.126 176.870 -0.127 0.000 1.095 63 L CA 0.681 55.492 54.840 -0.049 0.000 0.770 63 L CB -0.507 41.550 42.059 -0.003 0.000 0.914 63 L HN 0.211 nan 8.230 nan 0.000 0.439 64 S N -0.381 115.170 115.700 -0.248 0.000 2.447 64 S HA -0.143 4.326 4.470 -0.002 0.000 0.233 64 S C 1.637 175.926 174.600 -0.518 0.000 1.006 64 S CA 1.041 58.942 58.200 -0.498 0.000 0.957 64 S CB -0.105 62.476 63.200 -1.032 0.000 0.773 64 S HN 0.456 nan 8.310 nan 0.000 0.507 65 E N 0.413 120.416 120.200 -0.328 0.000 2.478 65 E HA 0.188 4.536 4.350 -0.002 0.000 0.194 65 E C 1.677 178.255 176.600 -0.037 0.000 1.045 65 E CA 0.313 56.660 56.400 -0.089 0.000 0.868 65 E CB 0.082 29.787 29.700 0.008 0.000 0.885 65 E HN 0.446 nan 8.360 nan 0.000 0.505 66 A N 0.282 123.064 122.820 -0.064 0.000 2.178 66 A HA 0.289 4.607 4.320 -0.002 0.000 0.211 66 A C 1.759 179.324 177.584 -0.031 0.000 1.157 66 A CA 0.851 52.868 52.037 -0.033 0.000 0.780 66 A CB 0.008 18.990 19.000 -0.030 0.000 0.828 66 A HN 0.315 nan 8.150 nan 0.000 0.476 67 G N -1.661 107.113 108.800 -0.044 0.000 2.195 67 G HA2 -0.153 3.805 3.960 -0.002 0.000 0.224 67 G HA3 -0.153 3.805 3.960 -0.002 0.000 0.224 67 G C 0.003 174.874 174.900 -0.048 0.000 0.990 67 G CA -0.049 45.033 45.100 -0.030 0.000 0.639 67 G HN 0.261 nan 8.290 nan 0.000 0.514 68 L N 2.142 123.326 121.223 -0.066 0.000 2.540 68 L HA 0.269 4.607 4.340 -0.002 0.000 0.276 68 L C 2.016 178.833 176.870 -0.089 0.000 1.212 68 L CA 1.575 56.373 54.840 -0.070 0.000 0.893 68 L CB 0.910 42.929 42.059 -0.066 0.000 1.138 68 L HN 0.587 nan 8.230 nan 0.000 0.491 69 S N 2.124 117.779 115.700 -0.075 0.000 2.524 69 S HA 0.106 4.575 4.470 -0.002 0.000 0.216 69 S C 0.336 174.855 174.600 -0.136 0.000 0.987 69 S CA -0.089 58.060 58.200 -0.084 0.000 0.909 69 S CB 0.451 63.632 63.200 -0.031 0.000 0.781 69 S HN 0.415 nan 8.310 nan 0.000 0.521 70 V N 1.101 120.941 119.914 -0.124 0.000 2.668 70 V HA 0.647 4.765 4.120 -0.002 0.000 0.304 70 V C -1.995 174.040 176.094 -0.097 0.000 1.071 70 V CA -1.063 61.159 62.300 -0.129 0.000 0.894 70 V CB 1.735 33.530 31.823 -0.048 0.000 1.008 70 V HN 0.421 nan 8.190 nan 0.000 0.425 71 I N 5.187 125.690 120.570 -0.113 0.000 2.497 71 I HA 0.419 4.588 4.170 -0.002 0.000 0.284 71 I C -0.046 176.130 176.117 0.099 0.000 1.060 71 I CA -0.456 60.850 61.300 0.010 0.000 1.071 71 I CB 2.022 40.060 38.000 0.063 0.000 1.216 71 I HN 0.664 nan 8.210 nan 0.000 0.442 72 E N 4.076 124.339 120.200 0.104 0.000 2.341 72 E HA 0.045 4.393 4.350 -0.002 0.000 0.256 72 E C 0.463 177.147 176.600 0.139 0.000 1.125 72 E CA 0.157 56.637 56.400 0.134 0.000 0.939 72 E CB 0.793 30.579 29.700 0.144 0.000 0.991 72 E HN 0.597 nan 8.360 nan 0.000 0.458 73 T N 2.303 116.959 114.554 0.171 0.000 2.852 73 T HA -0.017 4.332 4.350 -0.002 0.000 0.256 73 T C 0.784 175.536 174.700 0.087 0.000 1.038 73 T CA 0.887 63.077 62.100 0.150 0.000 1.141 73 T CB 0.232 69.213 68.868 0.188 0.000 0.869 73 T HN 0.484 nan 8.240 nan 0.000 0.439 74 T N -0.562 114.043 114.554 0.084 0.000 2.649 74 T HA 0.490 4.838 4.350 -0.002 0.000 0.305 74 T C -2.023 172.683 174.700 0.009 0.000 1.409 74 T CA -0.557 61.550 62.100 0.010 0.000 1.021 74 T CB 1.468 70.288 68.868 -0.080 0.000 1.726 74 T HN 0.016 nan 8.240 nan 0.000 0.475 75 S N 0.359 116.015 115.700 -0.073 0.000 2.733 75 S HA 0.599 5.068 4.470 -0.002 0.000 0.294 75 S C -1.285 173.173 174.600 -0.236 0.000 1.149 75 S CA -0.535 57.635 58.200 -0.049 0.000 1.034 75 S CB 0.147 63.329 63.200 -0.030 0.000 1.015 75 S HN 0.487 nan 8.310 nan 0.000 0.486 76 F N 4.404 124.214 119.950 -0.234 0.000 2.669 76 F HA 0.322 4.848 4.527 -0.002 0.000 0.353 76 F C 0.508 176.084 175.800 -0.375 0.000 1.192 76 F CA -0.109 57.515 58.000 -0.627 0.000 1.317 76 F CB 0.482 39.267 39.000 -0.358 0.000 1.652 76 F HN 0.353 nan 8.300 nan 0.000 0.608 77 V N 0.268 120.089 119.914 -0.156 0.000 2.881 77 V HA 0.477 4.596 4.120 -0.002 0.000 0.316 77 V C 0.273 176.380 176.094 0.022 0.000 1.070 77 V CA -0.786 61.543 62.300 0.047 0.000 0.976 77 V CB 2.010 33.955 31.823 0.202 0.000 1.038 77 V HN 0.269 nan 8.190 nan 0.000 0.446 78 S N 5.199 120.806 115.700 -0.156 0.000 2.702 78 S HA 0.084 4.553 4.470 -0.002 0.000 0.314 78 S C -1.554 172.951 174.600 -0.157 0.000 1.244 78 S CA 0.289 58.275 58.200 -0.358 0.000 1.058 78 S CB 0.575 63.077 63.200 -1.163 0.000 0.783 78 S HN 0.774 nan 8.310 nan 0.000 0.503 79 P HA -0.047 nan 4.420 nan 0.000 0.225 79 P C 1.033 178.318 177.300 -0.026 0.000 1.148 79 P CA 0.740 63.829 63.100 -0.019 0.000 0.779 79 P CB 0.148 31.822 31.700 -0.044 0.000 0.780 80 K N -1.450 118.882 120.400 -0.114 0.000 2.148 80 K HA -0.092 4.226 4.320 -0.002 0.000 0.204 80 K C 1.712 178.417 176.600 0.175 0.000 1.050 80 K CA 1.160 57.425 56.287 -0.036 0.000 0.942 80 K CB -0.742 31.676 32.500 -0.137 0.000 0.724 80 K HN 0.324 nan 8.250 nan 0.000 0.446 81 W N 0.433 121.765 121.300 0.053 0.000 2.633 81 W HA 0.139 4.797 4.660 -0.003 0.000 0.295 81 W C 0.991 177.538 176.519 0.048 0.000 1.133 81 W CA -0.236 57.140 57.345 0.051 0.000 1.490 81 W CB -0.648 28.852 29.460 0.067 0.000 1.127 81 W HN -0.249 nan 8.180 nan 0.000 0.538 82 V N 4.758 124.851 119.914 0.299 0.000 2.276 82 V HA 0.309 4.428 4.120 -0.002 0.000 0.268 82 V C -1.456 174.706 176.094 0.113 0.000 1.032 82 V CA -2.012 60.397 62.300 0.181 0.000 0.810 82 V CB 1.483 33.418 31.823 0.186 0.000 1.060 82 V HN -0.213 nan 8.190 nan 0.000 0.446 83 P HA -0.069 nan 4.420 nan 0.000 0.229 83 P C 0.727 178.030 177.300 0.006 0.000 1.160 83 P CA 0.774 63.891 63.100 0.028 0.000 0.777 83 P CB 0.518 32.232 31.700 0.023 0.000 0.814 84 Q N -0.977 118.834 119.800 0.017 0.000 2.291 84 Q HA 0.040 4.378 4.340 -0.002 0.000 0.205 84 Q C 1.847 177.842 176.000 -0.008 0.000 0.970 84 Q CA 1.188 56.991 55.803 -0.000 0.000 0.876 84 Q CB -0.653 28.089 28.738 0.006 0.000 0.935 84 Q HN 0.260 nan 8.270 nan 0.000 0.455 85 M N -0.860 118.748 119.600 0.013 0.000 2.371 85 M HA 0.274 4.753 4.480 -0.002 0.000 0.246 85 M C 1.595 177.889 176.300 -0.010 0.000 1.103 85 M CA 0.500 55.812 55.300 0.020 0.000 1.010 85 M CB -0.450 32.189 32.600 0.066 0.000 1.457 85 M HN 0.304 nan 8.290 nan 0.000 0.486 86 G N 2.442 111.201 108.800 -0.067 0.000 2.606 86 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.221 86 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.221 86 G C 0.811 175.412 174.900 -0.499 0.000 1.152 86 G CA 1.652 46.624 45.100 -0.214 0.000 0.765 86 G HN 0.608 nan 8.290 nan 0.000 0.595 87 D N 0.829 121.035 120.400 -0.323 0.000 2.332 87 D HA 0.007 4.646 4.640 -0.002 0.000 0.244 87 D C 1.570 177.668 176.300 -0.338 0.000 1.136 87 D CA 0.615 54.432 54.000 -0.306 0.000 0.884 87 D CB -1.060 39.647 40.800 -0.156 0.000 0.906 87 D HN 0.658 nan 8.370 nan 0.000 0.520 88 H N -1.067 117.837 119.070 -0.276 0.000 2.466 88 H HA -0.147 4.407 4.556 -0.002 0.000 0.297 88 H C 1.353 176.367 175.328 -0.523 0.000 1.113 88 H CA 1.882 57.604 56.048 -0.544 0.000 1.273 88 H CB -1.206 27.982 29.762 -0.957 0.000 1.371 88 H HN 0.074 nan 8.280 nan 0.000 0.528 89 T N 1.203 115.687 114.554 -0.116 0.000 2.809 89 T HA -0.112 4.237 4.350 -0.002 0.000 0.260 89 T C 1.673 176.413 174.700 0.067 0.000 1.039 89 T CA 1.264 63.452 62.100 0.148 0.000 1.141 89 T CB -0.061 68.913 68.868 0.177 0.000 0.869 89 T HN 0.647 nan 8.240 nan 0.000 0.437 90 E N 1.572 121.761 120.200 -0.017 0.000 2.338 90 E HA -0.022 4.327 4.350 -0.002 0.000 0.197 90 E C 2.050 178.643 176.600 -0.012 0.000 1.007 90 E CA 0.547 56.940 56.400 -0.012 0.000 0.849 90 E CB -0.573 29.106 29.700 -0.035 0.000 0.774 90 E HN 0.367 nan 8.360 nan 0.000 0.506 91 V N 1.076 120.974 119.914 -0.025 0.000 2.599 91 V HA -0.126 3.993 4.120 -0.002 0.000 0.245 91 V C 2.219 178.316 176.094 0.005 0.000 1.046 91 V CA 0.858 63.147 62.300 -0.019 0.000 1.065 91 V CB -0.354 31.446 31.823 -0.038 0.000 0.703 91 V HN 0.149 nan 8.190 nan 0.000 0.464 92 L N 0.416 121.672 121.223 0.055 0.000 2.056 92 L HA -0.057 4.282 4.340 -0.002 0.000 0.207 92 L C 2.259 179.160 176.870 0.052 0.000 1.078 92 L CA 1.944 56.844 54.840 0.100 0.000 0.749 92 L CB -0.699 41.529 42.059 0.281 0.000 0.901 92 L HN 0.177 nan 8.230 nan 0.000 0.433 93 K N -0.770 119.668 120.400 0.063 0.000 2.155 93 K HA 0.006 4.324 4.320 -0.002 0.000 0.203 93 K C 1.970 178.572 176.600 0.003 0.000 1.052 93 K CA 0.881 57.188 56.287 0.034 0.000 0.948 93 K CB -0.455 32.071 32.500 0.044 0.000 0.728 93 K HN 0.528 nan 8.250 nan 0.000 0.448 94 G N 2.807 111.606 108.800 -0.002 0.000 2.414 94 G HA2 -0.132 3.826 3.960 -0.002 0.000 0.215 94 G HA3 -0.132 3.826 3.960 -0.002 0.000 0.215 94 G C 0.912 175.795 174.900 -0.028 0.000 1.188 94 G CA 0.544 45.637 45.100 -0.012 0.000 0.783 94 G HN 0.361 nan 8.290 nan 0.000 0.537 95 I N -0.669 119.866 120.570 -0.059 0.000 3.003 95 I HA 0.116 4.285 4.170 -0.002 0.000 0.294 95 I C -0.142 175.919 176.117 -0.092 0.000 1.237 95 I CA -0.193 61.046 61.300 -0.101 0.000 1.417 95 I CB 0.310 38.165 38.000 -0.241 0.000 1.340 95 I HN 0.135 nan 8.210 nan 0.000 0.594 96 Q N 3.740 123.545 119.800 0.008 0.000 2.314 96 Q HA 0.261 4.600 4.340 -0.002 0.000 0.258 96 Q C -0.792 175.279 176.000 0.118 0.000 0.954 96 Q CA -0.696 55.167 55.803 0.100 0.000 0.890 96 Q CB 1.008 29.912 28.738 0.276 0.000 1.210 96 Q HN 0.410 nan 8.270 nan 0.000 0.410 97 K N 3.079 123.531 120.400 0.088 0.000 2.231 97 K HA 0.247 4.566 4.320 -0.002 0.000 0.275 97 K C -0.769 176.023 176.600 0.320 0.000 1.105 97 K CA -0.121 56.285 56.287 0.199 0.000 0.931 97 K CB -0.089 32.481 32.500 0.116 0.000 1.296 97 K HN 0.357 nan 8.250 nan 0.000 0.446 98 F N 2.915 123.014 119.950 0.248 0.000 2.418 98 F HA 0.234 4.760 4.527 -0.002 0.000 0.341 98 F C -1.415 174.469 175.800 0.140 0.000 1.120 98 F CA -2.261 55.841 58.000 0.170 0.000 1.232 98 F CB -0.124 38.985 39.000 0.181 0.000 1.175 98 F HN 0.301 nan 8.300 nan 0.000 0.569 99 P HA 0.164 nan 4.420 nan 0.000 0.267 99 P C 0.525 177.902 177.300 0.129 0.000 1.200 99 P CA 0.698 63.878 63.100 0.134 0.000 0.772 99 P CB 0.522 32.268 31.700 0.077 0.000 0.855 100 G N 1.750 110.598 108.800 0.081 0.000 2.200 100 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.268 100 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.268 100 G C 0.126 175.037 174.900 0.017 0.000 0.986 100 G CA 0.003 45.131 45.100 0.047 0.000 0.677 100 G HN 0.483 nan 8.290 nan 0.000 0.532 101 I N 0.136 120.715 120.570 0.016 0.000 2.441 101 I HA 0.365 4.534 4.170 -0.002 0.000 0.295 101 I C -0.378 175.569 176.117 -0.285 0.000 0.994 101 I CA -1.035 60.172 61.300 -0.154 0.000 1.144 101 I CB 1.768 39.656 38.000 -0.187 0.000 1.314 101 I HN -0.057 nan 8.210 nan 0.000 0.445 102 N N 4.296 122.762 118.700 -0.389 0.000 2.405 102 N HA 0.452 5.191 4.740 -0.002 0.000 0.299 102 N C -1.492 173.726 175.510 -0.488 0.000 1.075 102 N CA -0.398 52.484 53.050 -0.279 0.000 0.884 102 N CB 1.126 39.552 38.487 -0.102 0.000 1.194 102 N HN 0.327 nan 8.380 nan 0.000 0.491 103 Y N 1.136 121.474 120.300 0.063 0.000 2.787 103 Y HA 0.336 4.885 4.550 -0.003 0.000 0.352 103 Y C -2.148 173.804 175.900 0.086 0.000 1.027 103 Y CA -1.958 56.184 58.100 0.070 0.000 1.219 103 Y CB 0.903 39.407 38.460 0.073 0.000 1.110 103 Y HN 0.383 nan 8.280 nan 0.000 0.614 104 P HA 0.266 nan 4.420 nan 0.000 0.275 104 P C -0.567 176.847 177.300 0.192 0.000 1.228 104 P CA -0.122 63.078 63.100 0.168 0.000 0.786 104 P CB 2.335 34.121 31.700 0.144 0.000 0.927 105 V N 0.194 120.228 119.914 0.200 0.000 2.876 105 V HA 0.503 4.622 4.120 -0.002 0.000 0.312 105 V C -0.521 175.702 176.094 0.215 0.000 1.085 105 V CA -1.295 61.150 62.300 0.241 0.000 0.945 105 V CB 1.639 33.711 31.823 0.416 0.000 1.017 105 V HN 0.176 nan 8.190 nan 0.000 0.428 106 L N 3.403 124.732 121.223 0.177 0.000 2.349 106 L HA 0.673 5.011 4.340 -0.002 0.000 0.275 106 L C 0.875 177.875 176.870 0.217 0.000 1.115 106 L CA 0.746 55.657 54.840 0.117 0.000 0.820 106 L CB 1.570 43.576 42.059 -0.087 0.000 1.135 106 L HN 1.083 nan 8.230 nan 0.000 0.445 107 T N 0.284 114.999 114.554 0.267 0.000 3.141 107 T HA 0.344 4.692 4.350 -0.002 0.000 0.377 107 T C -1.762 173.197 174.700 0.432 0.000 1.258 107 T CA -1.436 60.857 62.100 0.321 0.000 1.263 107 T CB 1.159 70.221 68.868 0.323 0.000 1.066 107 T HN 0.421 nan 8.240 nan 0.000 0.546 108 P HA -0.180 nan 4.420 nan 0.000 0.217 108 P C 0.257 177.821 177.300 0.439 0.000 1.151 108 P CA 1.508 65.000 63.100 0.652 0.000 0.849 108 P CB 0.135 32.196 31.700 0.602 0.000 0.787 109 N N -2.808 116.098 118.700 0.343 0.000 3.439 109 N HA 0.192 4.931 4.740 -0.002 0.000 0.343 109 N C 0.460 176.115 175.510 0.241 0.000 1.597 109 N CA -0.830 52.380 53.050 0.267 0.000 0.733 109 N CB -0.365 38.251 38.487 0.216 0.000 1.973 109 N HN -0.267 nan 8.380 nan 0.000 0.646 110 L N 0.088 121.419 121.223 0.179 0.000 2.102 110 L HA 0.308 4.647 4.340 -0.002 0.000 0.202 110 L C 1.809 178.797 176.870 0.196 0.000 1.076 110 L CA 1.768 56.707 54.840 0.165 0.000 0.761 110 L CB -0.939 41.175 42.059 0.092 0.000 0.921 110 L HN 0.629 nan 8.230 nan 0.000 0.444 111 K N -0.808 119.677 120.400 0.141 0.000 2.063 111 K HA -0.120 4.199 4.320 -0.002 0.000 0.208 111 K C 1.919 178.586 176.600 0.111 0.000 1.048 111 K CA 1.293 57.646 56.287 0.111 0.000 0.928 111 K CB -0.662 31.884 32.500 0.078 0.000 0.713 111 K HN 0.506 nan 8.250 nan 0.000 0.442 112 G N 0.420 109.301 108.800 0.136 0.000 2.422 112 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.218 112 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.218 112 G C 1.306 176.241 174.900 0.058 0.000 1.140 112 G CA 0.234 45.407 45.100 0.123 0.000 0.775 112 G HN 0.284 nan 8.290 nan 0.000 0.545 113 F N 1.404 121.346 119.950 -0.014 0.000 2.186 113 F HA 0.053 4.578 4.527 -0.002 0.000 0.299 113 F C 2.472 178.193 175.800 -0.132 0.000 1.090 113 F CA 1.534 59.496 58.000 -0.064 0.000 1.307 113 F CB 0.131 39.136 39.000 0.008 0.000 1.019 113 F HN 0.107 nan 8.300 nan 0.000 0.489 114 E N 0.931 121.132 120.200 0.002 0.000 2.012 114 E HA -0.191 4.157 4.350 -0.002 0.000 0.197 114 E C 2.418 178.866 176.600 -0.252 0.000 1.007 114 E CA 1.669 58.016 56.400 -0.088 0.000 0.816 114 E CB -1.090 28.630 29.700 0.034 0.000 0.762 114 E HN 0.414 nan 8.360 nan 0.000 0.451 115 A N 1.029 123.735 122.820 -0.190 0.000 1.940 115 A HA -0.297 4.022 4.320 -0.002 0.000 0.221 115 A C 2.371 179.556 177.584 -0.665 0.000 1.190 115 A CA 2.867 54.779 52.037 -0.208 0.000 0.647 115 A CB -1.196 17.846 19.000 0.070 0.000 0.821 115 A HN 0.322 nan 8.150 nan 0.000 0.457 116 A N -0.735 121.378 122.820 -1.178 0.000 1.849 116 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 116 A C 2.254 179.410 177.584 -0.713 0.000 1.202 116 A CA 2.214 53.394 52.037 -1.428 0.000 0.629 116 A CB -1.305 17.068 19.000 -1.044 0.000 0.834 116 A HN 0.579 nan 8.150 nan 0.000 0.447 117 V N -0.009 119.518 119.914 -0.645 0.000 2.250 117 V HA -0.342 3.776 4.120 -0.002 0.000 0.250 117 V C 3.083 179.031 176.094 -0.243 0.000 1.060 117 V CA 2.383 64.435 62.300 -0.414 0.000 1.030 117 V CB -1.449 30.140 31.823 -0.390 0.000 0.643 117 V HN 0.680 nan 8.190 nan 0.000 0.445 118 A N -0.239 122.454 122.820 -0.213 0.000 1.986 118 A HA -0.154 4.164 4.320 -0.002 0.000 0.220 118 A C 2.183 179.732 177.584 -0.059 0.000 1.171 118 A CA 2.222 54.198 52.037 -0.102 0.000 0.640 118 A CB -0.649 18.311 19.000 -0.065 0.000 0.811 118 A HN 0.703 nan 8.150 nan 0.000 0.451 119 A N -2.230 120.546 122.820 -0.074 0.000 2.251 119 A HA 0.435 4.754 4.320 -0.002 0.000 0.209 119 A C 1.665 179.257 177.584 0.012 0.000 1.187 119 A CA 1.113 53.174 52.037 0.040 0.000 0.823 119 A CB -0.791 18.349 19.000 0.234 0.000 0.846 119 A HN 1.928 nan 8.150 nan 0.000 0.486 120 G N -1.811 106.956 108.800 -0.055 0.000 2.141 120 G HA2 0.126 4.085 3.960 -0.002 0.000 0.231 120 G HA3 0.126 4.085 3.960 -0.002 0.000 0.231 120 G C 0.430 175.306 174.900 -0.040 0.000 0.984 120 G CA 0.122 45.199 45.100 -0.038 0.000 0.660 120 G HN 1.586 nan 8.290 nan 0.000 0.525 121 A N -0.156 122.604 122.820 -0.100 0.000 2.540 121 A HA 0.549 4.867 4.320 -0.002 0.000 0.239 121 A C 1.156 178.704 177.584 -0.060 0.000 1.061 121 A CA 1.316 53.309 52.037 -0.074 0.000 0.758 121 A CB 0.203 19.091 19.000 -0.186 0.000 0.991 121 A HN 0.529 nan 8.150 nan 0.000 0.502 122 K N 0.395 120.799 120.400 0.006 0.000 2.374 122 K HA 0.214 4.532 4.320 -0.002 0.000 0.202 122 K C -0.057 176.555 176.600 0.019 0.000 1.040 122 K CA 0.276 56.568 56.287 0.009 0.000 1.085 122 K CB 0.809 33.327 32.500 0.031 0.000 0.873 122 K HN 0.808 nan 8.250 nan 0.000 0.539 123 E N 1.409 121.633 120.200 0.040 0.000 2.481 123 E HA 0.127 4.476 4.350 -0.002 0.000 0.301 123 E C -1.488 175.180 176.600 0.114 0.000 0.948 123 E CA -0.584 55.863 56.400 0.078 0.000 0.804 123 E CB 1.846 31.590 29.700 0.074 0.000 1.265 123 E HN -0.013 nan 8.360 nan 0.000 0.406 124 V N 0.376 120.386 119.914 0.160 0.000 3.096 124 V HA 0.827 4.945 4.120 -0.002 0.000 0.319 124 V C -0.701 175.513 176.094 0.200 0.000 1.103 124 V CA -0.604 61.806 62.300 0.183 0.000 1.016 124 V CB 1.861 33.833 31.823 0.247 0.000 1.090 124 V HN 0.366 nan 8.190 nan 0.000 0.449 125 V N 3.273 123.305 119.914 0.196 0.000 2.531 125 V HA 0.547 4.665 4.120 -0.002 0.000 0.301 125 V C -0.116 176.107 176.094 0.214 0.000 1.034 125 V CA -0.358 62.053 62.300 0.185 0.000 0.865 125 V CB 1.336 33.277 31.823 0.196 0.000 0.995 125 V HN 0.942 nan 8.190 nan 0.000 0.424 126 I N 2.100 122.764 120.570 0.157 0.000 2.525 126 I HA 0.811 4.980 4.170 -0.002 0.000 0.301 126 I C -0.973 175.311 176.117 0.279 0.000 0.992 126 I CA -0.579 60.786 61.300 0.109 0.000 1.162 126 I CB 1.861 39.573 38.000 -0.480 0.000 1.332 126 I HN 0.528 nan 8.210 nan 0.000 0.458 127 F N 2.410 122.397 119.950 0.062 0.000 2.507 127 F HA 0.944 5.470 4.527 -0.002 0.000 0.328 127 F C 0.045 176.137 175.800 0.487 0.000 1.136 127 F CA -1.462 56.656 58.000 0.196 0.000 0.930 127 F CB 0.725 39.798 39.000 0.121 0.000 1.166 127 F HN 0.694 nan 8.300 nan 0.000 0.436 128 G N 0.876 109.969 108.800 0.488 0.000 3.008 128 G HA2 0.899 4.857 3.960 -0.002 0.000 0.181 128 G HA3 0.899 4.857 3.960 -0.002 0.000 0.181 128 G C -1.543 173.497 174.900 0.233 0.000 1.309 128 G CA -0.670 44.737 45.100 0.512 0.000 1.009 128 G HN 1.410 nan 8.290 nan 0.000 0.584 129 A N -2.909 120.021 122.820 0.184 0.000 2.590 129 A HA 0.659 4.978 4.320 -0.002 0.000 0.296 129 A C 0.053 177.680 177.584 0.071 0.000 1.050 129 A CA 0.453 52.522 52.037 0.052 0.000 0.697 129 A CB 0.675 19.698 19.000 0.038 0.000 1.277 129 A HN 1.929 nan 8.150 nan 0.000 0.411 130 A N 0.506 123.337 122.820 0.019 0.000 2.302 130 A HA 0.541 4.860 4.320 -0.002 0.000 0.219 130 A C 0.912 178.516 177.584 0.034 0.000 1.243 130 A CA 1.052 53.118 52.037 0.048 0.000 0.856 130 A CB -0.368 18.648 19.000 0.027 0.000 0.893 130 A HN 1.850 nan 8.150 nan 0.000 0.491 131 S N -0.247 115.475 115.700 0.037 0.000 2.596 131 S HA 0.338 4.807 4.470 -0.002 0.000 0.318 131 S C 0.635 175.305 174.600 0.116 0.000 1.097 131 S CA -0.582 57.665 58.200 0.078 0.000 1.080 131 S CB 0.676 63.933 63.200 0.095 0.000 0.991 131 S HN 0.319 nan 8.310 nan 0.000 0.471 132 E N 3.627 123.871 120.200 0.074 0.000 2.049 132 E HA -0.143 4.205 4.350 -0.002 0.000 0.198 132 E C 1.616 178.238 176.600 0.037 0.000 1.007 132 E CA 1.386 57.811 56.400 0.041 0.000 0.809 132 E CB -0.307 29.406 29.700 0.021 0.000 0.749 132 E HN 0.672 nan 8.360 nan 0.000 0.450 133 L N -0.180 121.078 121.223 0.058 0.000 2.191 133 L HA -0.113 4.226 4.340 -0.002 0.000 0.212 133 L C 2.230 179.104 176.870 0.006 0.000 1.103 133 L CA 1.074 55.914 54.840 0.000 0.000 0.769 133 L CB -0.654 41.423 42.059 0.031 0.000 0.908 133 L HN 0.059 nan 8.230 nan 0.000 0.438 134 F N -0.031 119.951 119.950 0.055 0.000 2.234 134 F HA -0.139 4.386 4.527 -0.003 0.000 0.296 134 F C 2.339 178.133 175.800 -0.010 0.000 1.089 134 F CA 1.391 59.450 58.000 0.099 0.000 1.343 134 F CB -0.235 38.809 39.000 0.073 0.000 1.040 134 F HN -0.020 nan 8.300 nan 0.000 0.498 135 T N 0.203 114.842 114.554 0.141 0.000 2.857 135 T HA -0.132 4.217 4.350 -0.002 0.000 0.266 135 T C 1.886 176.524 174.700 -0.103 0.000 1.048 135 T CA 1.293 63.401 62.100 0.013 0.000 1.139 135 T CB -0.165 68.691 68.868 -0.019 0.000 0.874 135 T HN 0.197 nan 8.240 nan 0.000 0.455 136 K N 0.787 121.122 120.400 -0.109 0.000 2.217 136 K HA 0.063 4.382 4.320 -0.002 0.000 0.202 136 K C 2.110 178.595 176.600 -0.193 0.000 1.051 136 K CA 0.600 56.802 56.287 -0.140 0.000 0.952 136 K CB 0.086 32.514 32.500 -0.120 0.000 0.736 136 K HN 0.108 nan 8.250 nan 0.000 0.453 137 K N 0.595 120.837 120.400 -0.264 0.000 2.486 137 K HA 0.009 4.328 4.320 -0.002 0.000 0.194 137 K C 0.956 177.398 176.600 -0.263 0.000 1.033 137 K CA 0.668 56.764 56.287 -0.317 0.000 1.004 137 K CB 0.182 32.383 32.500 -0.498 0.000 0.798 137 K HN 0.229 nan 8.250 nan 0.000 0.495 138 N N 0.118 118.668 118.700 -0.250 0.000 2.612 138 N HA 0.046 4.785 4.740 -0.002 0.000 0.224 138 N C 1.123 176.515 175.510 -0.196 0.000 1.051 138 N CA 0.404 53.328 53.050 -0.210 0.000 0.889 138 N CB 0.808 39.181 38.487 -0.190 0.000 1.449 138 N HN 0.100 nan 8.380 nan 0.000 0.442 139 I N -1.188 119.274 120.570 -0.180 0.000 3.491 139 I HA 0.315 4.484 4.170 -0.002 0.000 0.332 139 I C -0.715 175.312 176.117 -0.149 0.000 1.565 139 I CA -0.308 60.889 61.300 -0.172 0.000 1.050 139 I CB -1.131 36.761 38.000 -0.180 0.000 1.348 139 I HN -0.111 nan 8.210 nan 0.000 0.506 140 N N 2.406 121.020 118.700 -0.142 0.000 2.693 140 N HA -0.204 4.535 4.740 -0.002 0.000 0.255 140 N C 0.072 175.518 175.510 -0.107 0.000 0.975 140 N CA 1.319 54.298 53.050 -0.118 0.000 0.792 140 N CB -0.879 37.546 38.487 -0.103 0.000 0.931 140 N HN 0.872 nan 8.380 nan 0.000 0.541 141 C N -2.597 116.631 119.300 -0.119 0.000 2.880 141 C HA 0.726 5.185 4.460 -0.002 0.000 0.320 141 C C 0.918 175.838 174.990 -0.117 0.000 1.176 141 C CA -1.020 57.928 59.018 -0.115 0.000 1.390 141 C CB 1.172 28.829 27.740 -0.138 0.000 1.846 141 C HN 0.369 nan 8.230 nan 0.000 0.478 142 S N 1.780 117.424 115.700 -0.093 0.000 2.614 142 S HA 0.170 4.638 4.470 -0.002 0.000 0.251 142 S C 0.976 175.507 174.600 -0.113 0.000 1.388 142 S CA -0.116 58.039 58.200 -0.076 0.000 0.973 142 S CB 0.095 63.267 63.200 -0.046 0.000 0.926 142 S HN 0.770 nan 8.310 nan 0.000 0.580 143 I N 0.176 120.697 120.570 -0.082 0.000 2.546 143 I HA -0.094 4.074 4.170 -0.002 0.000 0.255 143 I C 2.711 178.715 176.117 -0.189 0.000 1.163 143 I CA 1.501 62.715 61.300 -0.144 0.000 1.457 143 I CB -0.434 37.553 38.000 -0.022 0.000 1.092 143 I HN 0.741 nan 8.210 nan 0.000 0.434 144 E N 1.355 121.555 120.200 0.000 0.000 2.112 144 E HA -0.175 4.174 4.350 -0.002 0.000 0.190 144 E C 1.915 178.530 176.600 0.026 0.000 0.979 144 E CA 1.181 57.676 56.400 0.157 0.000 0.814 144 E CB 0.058 29.825 29.700 0.111 0.000 0.762 144 E HN 0.407 nan 8.360 nan 0.000 0.460 145 E N -0.057 120.091 120.200 -0.088 0.000 2.077 145 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 145 E C 2.045 178.491 176.600 -0.257 0.000 0.989 145 E CA 1.322 57.646 56.400 -0.127 0.000 0.800 145 E CB -0.212 29.415 29.700 -0.123 0.000 0.746 145 E HN 0.361 nan 8.360 nan 0.000 0.452 146 S N 0.758 116.203 115.700 -0.425 0.000 2.407 146 S HA -0.207 4.261 4.470 -0.002 0.000 0.235 146 S C 1.779 175.798 174.600 -0.969 0.000 1.036 146 S CA 1.091 58.844 58.200 -0.745 0.000 1.013 146 S CB -0.718 61.994 63.200 -0.813 0.000 0.820 146 S HN 0.243 nan 8.310 nan 0.000 0.476 147 F N 1.962 121.659 119.950 -0.421 0.000 2.456 147 F HA 0.073 4.598 4.527 -0.002 0.000 0.298 147 F C 2.866 178.558 175.800 -0.181 0.000 1.104 147 F CA 0.583 58.413 58.000 -0.283 0.000 1.435 147 F CB -0.265 38.621 39.000 -0.190 0.000 1.078 147 F HN 0.244 nan 8.300 nan 0.000 0.546 148 Q N 0.563 120.342 119.800 -0.035 0.000 1.990 148 Q HA -0.171 4.167 4.340 -0.002 0.000 0.200 148 Q C 2.197 178.174 176.000 -0.037 0.000 0.980 148 Q CA 1.487 57.275 55.803 -0.025 0.000 0.832 148 Q CB -0.315 28.393 28.738 -0.050 0.000 0.897 148 Q HN 0.404 nan 8.270 nan 0.000 0.427 149 R N 0.048 120.466 120.500 -0.136 0.000 2.139 149 R HA -0.132 4.207 4.340 -0.002 0.000 0.243 149 R C 2.029 178.377 176.300 0.080 0.000 1.145 149 R CA 1.360 57.405 56.100 -0.092 0.000 0.976 149 R CB -0.375 29.795 30.300 -0.216 0.000 0.866 149 R HN 0.293 nan 8.270 nan 0.000 0.449 150 F N 0.779 120.735 119.950 0.010 0.000 2.293 150 F HA -0.078 4.448 4.527 -0.002 0.000 0.297 150 F C 2.107 177.912 175.800 0.009 0.000 1.089 150 F CA -0.066 57.955 58.000 0.035 0.000 1.377 150 F CB 0.002 39.044 39.000 0.070 0.000 1.051 150 F HN -0.024 nan 8.300 nan 0.000 0.511 151 D N 0.796 121.309 120.400 0.188 0.000 2.221 151 D HA -0.170 4.469 4.640 -0.002 0.000 0.204 151 D C 2.160 178.474 176.300 0.025 0.000 0.982 151 D CA 1.148 55.196 54.000 0.081 0.000 0.857 151 D CB 0.010 40.838 40.800 0.046 0.000 0.934 151 D HN 0.279 nan 8.370 nan 0.000 0.475 152 A N 0.618 123.450 122.820 0.020 0.000 1.854 152 A HA -0.081 4.238 4.320 -0.002 0.000 0.214 152 A C 2.380 179.890 177.584 -0.124 0.000 1.192 152 A CA 0.533 52.550 52.037 -0.034 0.000 0.611 152 A CB -0.587 18.405 19.000 -0.014 0.000 0.832 152 A HN 0.145 nan 8.150 nan 0.000 0.442 153 I N -0.157 120.336 120.570 -0.129 0.000 2.091 153 I HA -0.312 3.857 4.170 -0.002 0.000 0.239 153 I C 2.409 178.305 176.117 -0.369 0.000 1.061 153 I CA 1.529 62.608 61.300 -0.370 0.000 1.317 153 I CB -0.443 37.459 38.000 -0.164 0.000 1.031 153 I HN 0.285 nan 8.210 nan 0.000 0.401 154 L N 0.149 121.294 121.223 -0.130 0.000 2.127 154 L HA -0.238 4.101 4.340 -0.002 0.000 0.211 154 L C 2.450 179.272 176.870 -0.080 0.000 1.089 154 L CA 1.258 56.056 54.840 -0.069 0.000 0.757 154 L CB -0.495 41.569 42.059 0.008 0.000 0.899 154 L HN 0.139 nan 8.230 nan 0.000 0.434 155 K N -0.141 120.206 120.400 -0.088 0.000 2.103 155 K HA 0.012 4.330 4.320 -0.002 0.000 0.204 155 K C 2.131 178.682 176.600 -0.082 0.000 1.052 155 K CA 1.246 57.494 56.287 -0.065 0.000 0.945 155 K CB -0.516 31.956 32.500 -0.046 0.000 0.722 155 K HN 0.247 nan 8.250 nan 0.000 0.443 156 A N 0.704 123.424 122.820 -0.166 0.000 1.872 156 A HA 0.033 4.352 4.320 -0.002 0.000 0.214 156 A C 2.341 179.883 177.584 -0.069 0.000 1.187 156 A CA 1.697 53.647 52.037 -0.145 0.000 0.614 156 A CB -1.000 17.832 19.000 -0.280 0.000 0.826 156 A HN 0.238 nan 8.150 nan 0.000 0.442 157 A N -0.307 122.385 122.820 -0.214 0.000 1.903 157 A HA -0.302 4.017 4.320 -0.002 0.000 0.219 157 A C 2.107 179.756 177.584 0.108 0.000 1.191 157 A CA 1.959 54.061 52.037 0.109 0.000 0.638 157 A CB -0.763 18.271 19.000 0.057 0.000 0.823 157 A HN 0.670 nan 8.150 nan 0.000 0.451 158 Q N -0.962 118.858 119.800 0.032 0.000 2.224 158 Q HA -0.099 4.240 4.340 -0.002 0.000 0.203 158 Q C 2.367 178.386 176.000 0.031 0.000 0.970 158 Q CA 1.244 57.065 55.803 0.029 0.000 0.865 158 Q CB -0.196 28.546 28.738 0.007 0.000 0.922 158 Q HN 0.685 nan 8.270 nan 0.000 0.445 159 S N 0.618 116.338 115.700 0.034 0.000 2.345 159 S HA -0.057 4.411 4.470 -0.002 0.000 0.220 159 S C 1.554 176.185 174.600 0.052 0.000 1.031 159 S CA 1.026 59.248 58.200 0.036 0.000 0.996 159 S CB -0.048 63.172 63.200 0.034 0.000 0.882 159 S HN 0.409 nan 8.310 nan 0.000 0.445 160 A N 1.475 124.347 122.820 0.087 0.000 2.648 160 A HA 0.345 4.663 4.320 -0.002 0.000 0.269 160 A C 0.287 177.913 177.584 0.069 0.000 1.392 160 A CA -0.389 51.698 52.037 0.083 0.000 1.019 160 A CB -0.769 18.301 19.000 0.116 0.000 1.009 160 A HN 0.576 nan 8.150 nan 0.000 0.565 161 N N 0.226 118.957 118.700 0.052 0.000 2.696 161 N HA -0.163 4.575 4.740 -0.002 0.000 0.271 161 N C -0.599 174.935 175.510 0.039 0.000 0.997 161 N CA 1.180 54.250 53.050 0.034 0.000 0.801 161 N CB -0.845 37.651 38.487 0.015 0.000 0.913 161 N HN 0.658 nan 8.380 nan 0.000 0.557 162 I N 0.118 120.734 120.570 0.076 0.000 2.474 162 I HA 0.168 4.336 4.170 -0.002 0.000 0.294 162 I C 0.560 176.723 176.117 0.077 0.000 1.005 162 I CA -0.662 60.690 61.300 0.088 0.000 1.113 162 I CB 1.900 40.009 38.000 0.183 0.000 1.289 162 I HN -0.064 nan 8.210 nan 0.000 0.436 163 S N 4.176 119.893 115.700 0.028 0.000 2.545 163 S HA 0.409 4.878 4.470 -0.002 0.000 0.275 163 S C -0.279 174.412 174.600 0.151 0.000 1.299 163 S CA -0.524 57.670 58.200 -0.009 0.000 1.048 163 S CB 1.156 64.219 63.200 -0.229 0.000 0.938 163 S HN 0.305 nan 8.310 nan 0.000 0.496 164 V N 4.518 124.585 119.914 0.255 0.000 2.409 164 V HA 0.483 4.602 4.120 -0.002 0.000 0.291 164 V C 0.198 176.492 176.094 0.332 0.000 1.020 164 V CA -0.833 61.628 62.300 0.268 0.000 0.848 164 V CB 1.375 33.311 31.823 0.188 0.000 0.990 164 V HN 0.781 nan 8.190 nan 0.000 0.430 165 R N 2.779 123.417 120.500 0.231 0.000 2.573 165 R HA 0.783 5.122 4.340 -0.002 0.000 0.272 165 R C 0.049 176.318 176.300 -0.051 0.000 1.009 165 R CA -0.195 55.919 56.100 0.023 0.000 1.059 165 R CB 1.789 32.091 30.300 0.003 0.000 1.112 165 R HN 0.878 nan 8.270 nan 0.000 0.517 166 G N 1.400 110.072 108.800 -0.213 0.000 2.542 166 G HA2 0.448 4.407 3.960 -0.002 0.000 0.311 166 G HA3 0.448 4.407 3.960 -0.002 0.000 0.311 166 G C -1.996 172.646 174.900 -0.430 0.000 1.298 166 G CA -0.333 44.558 45.100 -0.347 0.000 0.973 166 G HN 0.428 nan 8.290 nan 0.000 0.487 167 Y N 0.916 120.961 120.300 -0.425 0.000 2.364 167 Y HA 0.530 5.078 4.550 -0.003 0.000 0.340 167 Y C -0.189 175.496 175.900 -0.358 0.000 0.975 167 Y CA -0.579 57.349 58.100 -0.286 0.000 1.089 167 Y CB 2.688 41.083 38.460 -0.109 0.000 1.192 167 Y HN 0.339 nan 8.280 nan 0.000 0.454 168 V N 4.517 124.377 119.914 -0.090 0.000 2.409 168 V HA 0.353 4.472 4.120 -0.002 0.000 0.290 168 V C -0.431 175.633 176.094 -0.049 0.000 1.017 168 V CA -0.834 61.430 62.300 -0.060 0.000 0.841 168 V CB 1.252 33.051 31.823 -0.039 0.000 1.003 168 V HN 0.839 nan 8.190 nan 0.000 0.426 169 S N 2.197 117.841 115.700 -0.092 0.000 2.693 169 S HA 0.441 4.910 4.470 -0.002 0.000 0.276 169 S C 0.502 174.913 174.600 -0.315 0.000 1.192 169 S CA -0.218 57.837 58.200 -0.243 0.000 0.994 169 S CB 1.206 64.183 63.200 -0.371 0.000 1.012 169 S HN 1.167 nan 8.310 nan 0.000 0.550 170 C N -0.193 118.881 119.300 -0.377 0.000 4.454 170 C HA -0.100 4.359 4.460 -0.002 0.000 0.301 170 C C 1.633 176.514 174.990 -0.182 0.000 1.366 170 C CA 0.176 58.998 59.018 -0.328 0.000 2.016 170 C CB -3.063 24.428 27.740 -0.416 0.000 1.253 170 C HN 1.100 nan 8.230 nan 0.000 0.770 171 A N -0.970 121.765 122.820 -0.141 0.000 2.123 171 A HA 0.334 4.653 4.320 -0.002 0.000 0.214 171 A C 1.411 178.949 177.584 -0.077 0.000 1.152 171 A CA 1.166 53.152 52.037 -0.086 0.000 0.728 171 A CB -0.034 18.927 19.000 -0.066 0.000 0.814 171 A HN 0.758 nan 8.150 nan 0.000 0.464 172 L N -0.839 120.327 121.223 -0.095 0.000 3.066 172 L HA 0.464 4.803 4.340 -0.002 0.000 0.265 172 L C 0.597 177.406 176.870 -0.102 0.000 1.232 172 L CA 0.211 54.999 54.840 -0.085 0.000 1.031 172 L CB 0.266 42.278 42.059 -0.078 0.000 1.379 172 L HN 0.453 nan 8.230 nan 0.000 0.563 173 G N -0.419 108.314 108.800 -0.111 0.000 2.317 173 G HA2 0.036 3.995 3.960 -0.002 0.000 0.445 173 G HA3 0.036 3.995 3.960 -0.002 0.000 0.445 173 G C -1.832 172.980 174.900 -0.145 0.000 1.486 173 G CA -0.577 44.455 45.100 -0.114 0.000 0.991 173 G HN -0.038 nan 8.290 nan 0.000 0.660 174 C N 2.943 122.170 119.300 -0.120 0.000 2.498 174 C HA 0.857 5.316 4.460 -0.002 0.000 0.316 174 C C -1.177 173.719 174.990 -0.158 0.000 1.209 174 C CA -1.538 57.396 59.018 -0.141 0.000 1.518 174 C CB 1.707 29.420 27.740 -0.044 0.000 2.147 174 C HN 0.673 nan 8.230 nan 0.000 0.483 175 P HA -0.017 nan 4.420 nan 0.000 0.239 175 P C 0.223 177.280 177.300 -0.406 0.000 1.184 175 P CA 1.376 64.253 63.100 -0.371 0.000 0.760 175 P CB -0.010 31.388 31.700 -0.504 0.000 0.884 176 Y N -0.051 120.283 120.300 0.057 0.000 2.673 176 Y HA 0.213 4.762 4.550 -0.002 0.000 0.278 176 Y C 2.468 178.386 175.900 0.030 0.000 1.127 176 Y CA -0.110 58.019 58.100 0.048 0.000 1.261 176 Y CB -0.133 38.359 38.460 0.053 0.000 1.412 176 Y HN -0.143 nan 8.280 nan 0.000 0.496 177 E N 0.384 120.685 120.200 0.169 0.000 2.385 177 E HA 0.171 4.520 4.350 -0.002 0.000 0.194 177 E C 1.403 178.029 176.600 0.042 0.000 1.013 177 E CA 0.595 57.051 56.400 0.093 0.000 0.866 177 E CB 0.266 30.012 29.700 0.077 0.000 0.832 177 E HN 0.564 nan 8.360 nan 0.000 0.500 178 G N 2.153 110.963 108.800 0.016 0.000 2.779 178 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.284 178 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.284 178 G C -0.081 174.802 174.900 -0.028 0.000 1.326 178 G CA 0.006 45.100 45.100 -0.011 0.000 0.983 178 G HN 0.168 nan 8.290 nan 0.000 0.555 179 K N 0.906 121.294 120.400 -0.019 0.000 2.218 179 K HA 0.558 4.876 4.320 -0.002 0.000 0.276 179 K C -0.264 176.324 176.600 -0.020 0.000 1.022 179 K CA -0.302 55.969 56.287 -0.026 0.000 0.946 179 K CB 1.054 33.542 32.500 -0.020 0.000 1.000 179 K HN 0.293 nan 8.250 nan 0.000 0.468 180 I N 2.384 122.937 120.570 -0.029 0.000 2.418 180 I HA 0.051 4.220 4.170 -0.002 0.000 0.287 180 I C 0.498 176.605 176.117 -0.017 0.000 1.008 180 I CA -0.489 60.798 61.300 -0.021 0.000 1.104 180 I CB 1.404 39.382 38.000 -0.036 0.000 1.264 180 I HN 0.655 nan 8.210 nan 0.000 0.438 181 S N 7.296 122.993 115.700 -0.006 0.000 2.562 181 S HA 0.267 4.735 4.470 -0.002 0.000 0.281 181 S C -1.827 172.771 174.600 -0.003 0.000 1.333 181 S CA -0.583 57.615 58.200 -0.004 0.000 1.052 181 S CB 1.202 64.404 63.200 0.003 0.000 0.884 181 S HN 0.404 nan 8.310 nan 0.000 0.506 182 P HA -0.028 nan 4.420 nan 0.000 0.215 182 P C 1.633 178.934 177.300 0.003 0.000 1.153 182 P CA 1.844 64.941 63.100 -0.006 0.000 0.853 182 P CB -0.194 31.500 31.700 -0.010 0.000 0.788 183 A N -0.362 122.461 122.820 0.005 0.000 1.978 183 A HA -0.244 4.075 4.320 -0.002 0.000 0.220 183 A C 2.229 179.826 177.584 0.022 0.000 1.170 183 A CA 2.108 54.151 52.037 0.010 0.000 0.636 183 A CB -1.030 17.975 19.000 0.009 0.000 0.810 183 A HN 0.075 nan 8.150 nan 0.000 0.448 184 K N -0.584 119.831 120.400 0.025 0.000 2.243 184 K HA 0.089 4.408 4.320 -0.002 0.000 0.201 184 K C 1.517 178.150 176.600 0.056 0.000 1.051 184 K CA 1.299 57.611 56.287 0.041 0.000 0.970 184 K CB -0.290 32.231 32.500 0.036 0.000 0.755 184 K HN 0.186 nan 8.250 nan 0.000 0.465 185 V N 0.648 120.584 119.914 0.037 0.000 2.407 185 V HA -0.060 4.059 4.120 -0.002 0.000 0.245 185 V C 2.243 178.369 176.094 0.052 0.000 1.041 185 V CA 1.603 63.927 62.300 0.041 0.000 1.040 185 V CB -0.508 31.320 31.823 0.008 0.000 0.671 185 V HN 0.411 nan 8.190 nan 0.000 0.455 186 A N -0.017 122.823 122.820 0.032 0.000 1.902 186 A HA -0.283 4.035 4.320 -0.002 0.000 0.217 186 A C 2.260 179.874 177.584 0.051 0.000 1.181 186 A CA 2.071 54.123 52.037 0.026 0.000 0.623 186 A CB -0.520 18.485 19.000 0.008 0.000 0.818 186 A HN 0.633 nan 8.150 nan 0.000 0.443 187 E N 0.176 120.410 120.200 0.058 0.000 2.085 187 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 187 E C 1.940 178.604 176.600 0.108 0.000 0.994 187 E CA 2.142 58.581 56.400 0.064 0.000 0.801 187 E CB -0.251 29.483 29.700 0.058 0.000 0.743 187 E HN 0.552 nan 8.360 nan 0.000 0.453 188 V N -1.583 118.443 119.914 0.186 0.000 2.548 188 V HA -0.109 4.010 4.120 -0.002 0.000 0.249 188 V C 2.173 178.527 176.094 0.433 0.000 1.055 188 V CA 1.848 64.363 62.300 0.358 0.000 1.065 188 V CB -0.850 31.231 31.823 0.429 0.000 0.681 188 V HN 0.150 nan 8.190 nan 0.000 0.462 189 T N 0.633 115.355 114.554 0.281 0.000 2.788 189 T HA -0.160 4.188 4.350 -0.002 0.000 0.268 189 T C 1.834 176.675 174.700 0.235 0.000 1.044 189 T CA 2.200 64.444 62.100 0.239 0.000 1.139 189 T CB -0.299 68.619 68.868 0.083 0.000 0.867 189 T HN 0.571 nan 8.240 nan 0.000 0.454 190 K N 1.620 122.110 120.400 0.150 0.000 2.026 190 K HA -0.068 4.251 4.320 -0.002 0.000 0.208 190 K C 2.185 178.852 176.600 0.112 0.000 1.048 190 K CA 1.470 57.834 56.287 0.129 0.000 0.929 190 K CB -0.282 32.255 32.500 0.062 0.000 0.713 190 K HN -0.000 nan 8.250 nan 0.000 0.439 191 K N -0.055 120.334 120.400 -0.018 0.000 2.032 191 K HA -0.067 4.252 4.320 -0.002 0.000 0.209 191 K C 1.886 178.372 176.600 -0.190 0.000 1.048 191 K CA 1.794 57.907 56.287 -0.290 0.000 0.927 191 K CB -0.698 31.298 32.500 -0.840 0.000 0.712 191 K HN 0.205 nan 8.250 nan 0.000 0.441 192 F N -0.736 119.232 119.950 0.029 0.000 2.126 192 F HA -0.207 4.319 4.527 -0.002 0.000 0.299 192 F C 2.255 178.117 175.800 0.104 0.000 1.096 192 F CA 1.827 59.910 58.000 0.138 0.000 1.255 192 F CB -0.569 38.548 39.000 0.196 0.000 0.997 192 F HN 0.147 nan 8.300 nan 0.000 0.479 193 Y N 0.627 121.037 120.300 0.183 0.000 2.114 193 Y HA -0.305 4.244 4.550 -0.002 0.000 0.284 193 Y C 2.784 178.713 175.900 0.048 0.000 1.143 193 Y CA 1.720 59.875 58.100 0.091 0.000 1.135 193 Y CB -0.474 38.019 38.460 0.054 0.000 0.980 193 Y HN 0.074 nan 8.280 nan 0.000 0.499 194 S N -0.285 115.412 115.700 -0.005 0.000 2.447 194 S HA -0.236 4.233 4.470 -0.002 0.000 0.233 194 S C 1.934 176.461 174.600 -0.122 0.000 1.006 194 S CA 1.251 59.380 58.200 -0.118 0.000 0.957 194 S CB -0.564 62.610 63.200 -0.042 0.000 0.773 194 S HN 0.663 nan 8.310 nan 0.000 0.507 195 M N 0.493 120.041 119.600 -0.087 0.000 2.558 195 M HA 0.240 4.719 4.480 -0.002 0.000 0.255 195 M C 1.444 177.726 176.300 -0.029 0.000 1.113 195 M CA 1.046 56.305 55.300 -0.068 0.000 1.097 195 M CB 0.129 32.678 32.600 -0.085 0.000 1.426 195 M HN 0.646 nan 8.290 nan 0.000 0.488 196 G N -1.042 107.737 108.800 -0.035 0.000 3.675 196 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.206 196 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.206 196 G C -0.101 174.830 174.900 0.050 0.000 1.086 196 G CA -0.284 44.812 45.100 -0.005 0.000 0.894 196 G HN 0.334 nan 8.290 nan 0.000 0.412 197 C N 2.664 122.039 119.300 0.124 0.000 2.437 197 C HA 0.281 4.739 4.460 -0.002 0.000 0.399 197 C C 1.792 176.881 174.990 0.164 0.000 1.478 197 C CA 1.122 60.242 59.018 0.170 0.000 1.538 197 C CB -1.301 26.559 27.740 0.201 0.000 2.506 197 C HN 0.627 nan 8.230 nan 0.000 0.603 198 Y N 0.393 120.746 120.300 0.089 0.000 2.523 198 Y HA 0.342 4.891 4.550 -0.002 0.000 0.279 198 Y C 0.601 176.596 175.900 0.159 0.000 1.139 198 Y CA 0.196 58.364 58.100 0.114 0.000 1.296 198 Y CB -0.118 38.381 38.460 0.064 0.000 1.045 198 Y HN 0.748 nan 8.280 nan 0.000 0.538 199 E N 0.583 120.394 120.200 -0.648 0.000 2.343 199 E HA 0.473 4.822 4.350 -0.002 0.000 0.286 199 E C -2.130 174.237 176.600 -0.388 0.000 0.915 199 E CA -0.738 55.311 56.400 -0.585 0.000 0.784 199 E CB 1.355 30.455 29.700 -1.000 0.000 1.251 199 E HN 0.164 nan 8.360 nan 0.000 0.407 200 I N 2.618 123.037 120.570 -0.252 0.000 2.404 200 I HA 0.269 4.437 4.170 -0.002 0.000 0.293 200 I C -0.076 175.871 176.117 -0.284 0.000 0.992 200 I CA -0.419 60.724 61.300 -0.261 0.000 1.149 200 I CB 2.006 39.913 38.000 -0.156 0.000 1.315 200 I HN 0.336 nan 8.210 nan 0.000 0.446 201 S N 6.799 122.269 115.700 -0.383 0.000 2.404 201 S HA 0.539 5.008 4.470 -0.002 0.000 0.309 201 S C -0.339 174.128 174.600 -0.223 0.000 1.076 201 S CA -0.620 57.355 58.200 -0.374 0.000 1.095 201 S CB -0.109 62.640 63.200 -0.751 0.000 0.972 201 S HN 0.446 nan 8.310 nan 0.000 0.484 202 L N 5.329 126.476 121.223 -0.127 0.000 2.407 202 L HA 0.412 4.750 4.340 -0.002 0.000 0.282 202 L C 1.088 177.939 176.870 -0.031 0.000 1.110 202 L CA -0.451 54.345 54.840 -0.073 0.000 0.863 202 L CB 0.258 42.282 42.059 -0.059 0.000 1.207 202 L HN 0.675 nan 8.230 nan 0.000 0.454 203 G N 1.258 110.032 108.800 -0.044 0.000 2.356 203 G HA2 0.313 4.272 3.960 -0.002 0.000 0.322 203 G HA3 0.313 4.272 3.960 -0.002 0.000 0.322 203 G C -0.857 173.975 174.900 -0.115 0.000 1.125 203 G CA -0.311 44.752 45.100 -0.061 0.000 0.885 203 G HN 0.578 nan 8.290 nan 0.000 0.467 204 D N 1.957 122.309 120.400 -0.080 0.000 2.557 204 D HA 0.212 4.851 4.640 -0.002 0.000 0.236 204 D C 1.673 177.837 176.300 -0.227 0.000 1.154 204 D CA -0.422 53.506 54.000 -0.121 0.000 0.985 204 D CB 0.311 41.081 40.800 -0.051 0.000 1.010 204 D HN 0.170 nan 8.370 nan 0.000 0.516 205 T N 2.604 116.962 114.554 -0.327 0.000 2.592 205 T HA -0.229 4.119 4.350 -0.002 0.000 0.267 205 T C 1.823 176.361 174.700 -0.271 0.000 1.060 205 T CA 1.975 63.817 62.100 -0.430 0.000 1.167 205 T CB -0.266 68.378 68.868 -0.374 0.000 0.863 205 T HN 0.684 nan 8.240 nan 0.000 0.431 206 I N -0.713 119.787 120.570 -0.117 0.000 3.428 206 I HA 0.363 4.532 4.170 -0.002 0.000 0.286 206 I C 1.639 177.835 176.117 0.131 0.000 1.287 206 I CA 0.444 61.774 61.300 0.050 0.000 1.396 206 I CB -1.037 36.972 38.000 0.014 0.000 1.062 206 I HN 0.392 nan 8.210 nan 0.000 0.471 207 G N 2.477 111.313 108.800 0.061 0.000 2.249 207 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.273 207 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.273 207 G C 0.746 175.648 174.900 0.004 0.000 1.036 207 G CA 0.603 45.773 45.100 0.117 0.000 0.824 207 G HN 0.698 nan 8.290 nan 0.000 0.504 208 V N -2.217 117.585 119.914 -0.187 0.000 3.506 208 V HA 0.563 4.682 4.120 -0.002 0.000 0.263 208 V C 1.621 177.540 176.094 -0.292 0.000 1.203 208 V CA 0.962 62.974 62.300 -0.481 0.000 1.133 208 V CB -0.276 31.281 31.823 -0.444 0.000 0.802 208 V HN 1.134 nan 8.190 nan 0.000 0.459 209 G N 1.575 110.282 108.800 -0.155 0.000 2.594 209 G HA2 0.444 4.403 3.960 -0.002 0.000 0.243 209 G HA3 0.444 4.403 3.960 -0.002 0.000 0.243 209 G C 0.076 174.931 174.900 -0.075 0.000 1.229 209 G CA 0.689 45.727 45.100 -0.103 0.000 0.843 209 G HN 0.793 nan 8.290 nan 0.000 0.578 210 T N -1.069 113.451 114.554 -0.058 0.000 2.908 210 T HA 0.597 4.946 4.350 -0.002 0.000 0.290 210 T C -1.423 173.262 174.700 -0.025 0.000 1.034 210 T CA -1.651 60.428 62.100 -0.035 0.000 1.010 210 T CB 2.750 71.597 68.868 -0.035 0.000 1.068 210 T HN 0.267 nan 8.240 nan 0.000 0.481 211 P HA -0.150 nan 4.420 nan 0.000 0.218 211 P C 1.551 178.843 177.300 -0.015 0.000 1.147 211 P CA 1.639 64.732 63.100 -0.012 0.000 0.827 211 P CB -0.446 31.250 31.700 -0.006 0.000 0.778 212 G N -0.065 108.725 108.800 -0.017 0.000 2.396 212 G HA2 -0.138 3.820 3.960 -0.002 0.000 0.214 212 G HA3 -0.138 3.820 3.960 -0.002 0.000 0.214 212 G C 1.530 176.418 174.900 -0.021 0.000 1.166 212 G CA 0.233 45.322 45.100 -0.017 0.000 0.793 212 G HN 0.126 nan 8.290 nan 0.000 0.533 213 I N 0.866 121.419 120.570 -0.027 0.000 2.202 213 I HA -0.065 4.103 4.170 -0.002 0.000 0.242 213 I C 2.599 178.698 176.117 -0.030 0.000 1.091 213 I CA 1.115 62.396 61.300 -0.032 0.000 1.368 213 I CB -1.032 36.941 38.000 -0.044 0.000 1.058 213 I HN 0.228 nan 8.210 nan 0.000 0.410 214 M N 1.294 120.877 119.600 -0.028 0.000 2.108 214 M HA -0.241 4.238 4.480 -0.002 0.000 0.261 214 M C 2.183 178.469 176.300 -0.022 0.000 1.066 214 M CA 1.900 57.185 55.300 -0.025 0.000 1.107 214 M CB -0.598 31.990 32.600 -0.019 0.000 1.356 214 M HN 0.085 nan 8.290 nan 0.000 0.406 215 K N -0.567 119.821 120.400 -0.020 0.000 2.103 215 K HA -0.151 4.167 4.320 -0.002 0.000 0.204 215 K C 1.330 177.918 176.600 -0.019 0.000 1.052 215 K CA 1.664 57.941 56.287 -0.018 0.000 0.945 215 K CB -0.172 32.319 32.500 -0.015 0.000 0.722 215 K HN 0.414 nan 8.250 nan 0.000 0.443 216 D N 0.691 121.080 120.400 -0.019 0.000 2.178 216 D HA -0.180 4.458 4.640 -0.002 0.000 0.202 216 D C 1.847 178.136 176.300 -0.019 0.000 0.974 216 D CA 0.811 54.800 54.000 -0.018 0.000 0.841 216 D CB -0.035 40.755 40.800 -0.017 0.000 0.953 216 D HN 0.266 nan 8.370 nan 0.000 0.478 217 M N 0.703 120.290 119.600 -0.022 0.000 2.098 217 M HA -0.075 4.404 4.480 -0.002 0.000 0.262 217 M C 2.110 178.395 176.300 -0.025 0.000 1.072 217 M CA 1.009 56.296 55.300 -0.023 0.000 1.133 217 M CB -0.543 32.040 32.600 -0.027 0.000 1.344 217 M HN -0.035 nan 8.290 nan 0.000 0.414 218 L N -0.203 121.003 121.223 -0.027 0.000 2.079 218 L HA -0.217 4.121 4.340 -0.002 0.000 0.210 218 L C 2.713 179.564 176.870 -0.031 0.000 1.081 218 L CA 1.541 56.362 54.840 -0.032 0.000 0.752 218 L CB -0.781 41.260 42.059 -0.030 0.000 0.896 218 L HN 0.433 nan 8.230 nan 0.000 0.433 219 S N -0.327 115.358 115.700 -0.025 0.000 2.356 219 S HA -0.211 4.258 4.470 -0.002 0.000 0.223 219 S C 2.117 176.703 174.600 -0.023 0.000 1.032 219 S CA 1.381 59.567 58.200 -0.023 0.000 1.005 219 S CB -0.079 63.110 63.200 -0.018 0.000 0.867 219 S HN 0.455 nan 8.310 nan 0.000 0.449 220 A N 0.748 123.557 122.820 -0.020 0.000 1.898 220 A HA 0.017 4.336 4.320 -0.002 0.000 0.216 220 A C 2.353 179.924 177.584 -0.021 0.000 1.181 220 A CA 1.738 53.765 52.037 -0.016 0.000 0.620 220 A CB -1.040 17.953 19.000 -0.010 0.000 0.819 220 A HN 0.463 nan 8.150 nan 0.000 0.442 221 V N -0.019 119.880 119.914 -0.026 0.000 2.343 221 V HA -0.330 3.789 4.120 -0.002 0.000 0.247 221 V C 2.595 178.655 176.094 -0.058 0.000 1.051 221 V CA 2.275 64.552 62.300 -0.037 0.000 1.036 221 V CB -0.778 31.019 31.823 -0.043 0.000 0.654 221 V HN 0.581 nan 8.190 nan 0.000 0.451 222 M N -0.621 118.945 119.600 -0.056 0.000 2.346 222 M HA -0.201 4.278 4.480 -0.002 0.000 0.263 222 M C 2.271 178.539 176.300 -0.054 0.000 1.064 222 M CA 1.406 56.668 55.300 -0.063 0.000 1.083 222 M CB -0.368 32.202 32.600 -0.049 0.000 1.399 222 M HN 0.377 nan 8.290 nan 0.000 0.435 223 Q N 0.108 119.885 119.800 -0.039 0.000 2.119 223 Q HA -0.102 4.237 4.340 -0.002 0.000 0.201 223 Q C 1.616 177.597 176.000 -0.031 0.000 0.972 223 Q CA 1.160 56.945 55.803 -0.029 0.000 0.847 223 Q CB -0.116 28.611 28.738 -0.018 0.000 0.903 223 Q HN 0.568 nan 8.270 nan 0.000 0.433 224 E N -0.123 120.054 120.200 -0.039 0.000 2.340 224 E HA 0.118 4.466 4.350 -0.002 0.000 0.198 224 E C 0.072 176.621 176.600 -0.085 0.000 0.961 224 E CA 0.157 56.536 56.400 -0.035 0.000 0.905 224 E CB 1.178 30.871 29.700 -0.012 0.000 0.884 224 E HN -0.000 nan 8.360 nan 0.000 0.491 225 V N 4.186 124.002 119.914 -0.163 0.000 2.531 225 V HA 0.248 4.366 4.120 -0.002 0.000 0.301 225 V C -2.374 173.530 176.094 -0.316 0.000 1.034 225 V CA -2.092 59.984 62.300 -0.373 0.000 0.865 225 V CB 1.993 33.560 31.823 -0.427 0.000 0.995 225 V HN -0.025 nan 8.190 nan 0.000 0.424 226 P HA -0.020 nan 4.420 nan 0.000 0.264 226 P C 0.705 177.904 177.300 -0.168 0.000 1.179 226 P CA -0.110 62.882 63.100 -0.181 0.000 0.763 226 P CB 1.118 32.751 31.700 -0.113 0.000 0.806 227 L N 4.138 125.302 121.223 -0.099 0.000 2.012 227 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 227 L C 2.605 179.432 176.870 -0.071 0.000 1.073 227 L CA 2.489 57.281 54.840 -0.080 0.000 0.748 227 L CB -1.882 40.146 42.059 -0.051 0.000 0.891 227 L HN 0.531 nan 8.230 nan 0.000 0.431 228 A N -0.869 121.923 122.820 -0.046 0.000 1.986 228 A HA -0.140 4.178 4.320 -0.002 0.000 0.220 228 A C 2.187 179.751 177.584 -0.033 0.000 1.171 228 A CA 1.690 53.714 52.037 -0.022 0.000 0.640 228 A CB -0.964 18.043 19.000 0.011 0.000 0.811 228 A HN 0.502 nan 8.150 nan 0.000 0.451 229 A N -1.708 121.074 122.820 -0.064 0.000 2.259 229 A HA 0.473 4.792 4.320 -0.002 0.000 0.208 229 A C 0.307 177.800 177.584 -0.152 0.000 1.201 229 A CA 0.138 52.123 52.037 -0.087 0.000 0.824 229 A CB -0.291 18.673 19.000 -0.061 0.000 0.838 229 A HN 0.305 nan 8.150 nan 0.000 0.485 230 L N -0.212 120.931 121.223 -0.133 0.000 2.317 230 L HA 0.761 5.100 4.340 -0.002 0.000 0.281 230 L C 0.240 177.042 176.870 -0.113 0.000 1.024 230 L CA -0.387 54.374 54.840 -0.133 0.000 0.810 230 L CB 1.359 43.348 42.059 -0.116 0.000 1.240 230 L HN 0.218 nan 8.230 nan 0.000 0.427 231 A N 3.013 125.757 122.820 -0.127 0.000 2.485 231 A HA 0.920 5.238 4.320 -0.002 0.000 0.292 231 A C -1.455 176.082 177.584 -0.077 0.000 1.147 231 A CA -0.557 51.417 52.037 -0.105 0.000 0.750 231 A CB 1.890 20.805 19.000 -0.143 0.000 1.331 231 A HN 0.375 nan 8.150 nan 0.000 0.419 232 V N 0.366 120.259 119.914 -0.035 0.000 2.823 232 V HA 0.557 4.676 4.120 -0.002 0.000 0.312 232 V C -1.049 175.098 176.094 0.088 0.000 1.072 232 V CA -0.322 61.984 62.300 0.010 0.000 0.937 232 V CB 2.002 33.827 31.823 0.003 0.000 1.013 232 V HN 1.034 nan 8.190 nan 0.000 0.430 233 H N 3.336 122.407 119.070 0.003 0.000 3.177 233 H HA 0.543 5.098 4.556 -0.002 0.000 0.314 233 H C -1.183 174.190 175.328 0.075 0.000 1.059 233 H CA -0.402 55.688 56.048 0.070 0.000 1.515 233 H CB 0.857 30.704 29.762 0.142 0.000 1.672 233 H HN 0.734 nan 8.280 nan 0.000 0.514 234 C N 4.177 123.573 119.300 0.160 0.000 2.411 234 C HA 0.362 4.821 4.460 -0.002 0.000 0.330 234 C C 0.090 175.242 174.990 0.271 0.000 1.224 234 C CA -0.655 58.466 59.018 0.171 0.000 1.770 234 C CB 0.540 28.334 27.740 0.090 0.000 2.297 234 C HN 0.850 nan 8.230 nan 0.000 0.507 235 H N 0.514 119.639 119.070 0.091 0.000 2.467 235 H HA 0.125 4.680 4.556 -0.002 0.000 0.331 235 H C -0.248 175.126 175.328 0.077 0.000 1.120 235 H CA -0.224 55.871 56.048 0.079 0.000 1.270 235 H CB 1.515 31.347 29.762 0.116 0.000 1.466 235 H HN 0.647 nan 8.280 nan 0.000 0.504 236 D N 1.521 122.006 120.400 0.141 0.000 2.352 236 D HA -0.008 4.631 4.640 -0.002 0.000 0.236 236 D C 1.118 177.490 176.300 0.119 0.000 1.148 236 D CA 0.171 54.234 54.000 0.105 0.000 0.844 236 D CB 0.171 40.997 40.800 0.043 0.000 0.933 236 D HN 0.524 nan 8.370 nan 0.000 0.507 237 T N -0.498 114.165 114.554 0.181 0.000 2.680 237 T HA -0.254 4.095 4.350 -0.002 0.000 0.268 237 T C 0.954 175.685 174.700 0.052 0.000 1.033 237 T CA 1.419 63.607 62.100 0.146 0.000 1.152 237 T CB -0.293 68.751 68.868 0.292 0.000 0.859 237 T HN 0.426 nan 8.240 nan 0.000 0.452 238 Y N -0.158 120.163 120.300 0.036 0.000 2.636 238 Y HA 0.438 4.987 4.550 -0.002 0.000 0.260 238 Y C 1.566 177.478 175.900 0.019 0.000 1.177 238 Y CA -0.423 57.691 58.100 0.024 0.000 1.209 238 Y CB 0.529 39.002 38.460 0.021 0.000 1.166 238 Y HN 0.284 nan 8.280 nan 0.000 0.531 239 G N 0.724 109.608 108.800 0.139 0.000 2.198 239 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.257 239 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.257 239 G C 0.693 175.645 174.900 0.087 0.000 1.042 239 G CA 0.347 45.498 45.100 0.086 0.000 0.791 239 G HN 0.358 nan 8.290 nan 0.000 0.502 240 Q N -1.276 118.586 119.800 0.103 0.000 2.246 240 Q HA 0.453 4.792 4.340 -0.002 0.000 0.222 240 Q C 2.559 178.592 176.000 0.056 0.000 0.851 240 Q CA 0.875 56.720 55.803 0.070 0.000 0.945 240 Q CB 0.128 28.901 28.738 0.058 0.000 1.122 240 Q HN 0.782 nan 8.270 nan 0.000 0.508 241 A N 1.429 124.289 122.820 0.067 0.000 1.859 241 A HA -0.199 4.119 4.320 -0.002 0.000 0.217 241 A C 2.027 179.633 177.584 0.037 0.000 1.198 241 A CA 1.627 53.699 52.037 0.058 0.000 0.629 241 A CB -0.666 18.371 19.000 0.062 0.000 0.830 241 A HN 0.309 nan 8.150 nan 0.000 0.446 242 L N -0.886 120.357 121.223 0.033 0.000 2.217 242 L HA 0.063 4.402 4.340 -0.002 0.000 0.211 242 L C 2.618 179.501 176.870 0.022 0.000 1.107 242 L CA 1.720 56.576 54.840 0.026 0.000 0.783 242 L CB -0.531 41.547 42.059 0.031 0.000 0.919 242 L HN 0.373 nan 8.230 nan 0.000 0.442 243 A N -0.535 122.299 122.820 0.024 0.000 1.854 243 A HA -0.187 4.131 4.320 -0.002 0.000 0.214 243 A C 2.096 179.687 177.584 0.012 0.000 1.192 243 A CA 1.772 53.820 52.037 0.018 0.000 0.611 243 A CB -0.802 18.211 19.000 0.020 0.000 0.832 243 A HN 0.592 nan 8.150 nan 0.000 0.442 244 N N -0.639 118.069 118.700 0.014 0.000 2.149 244 N HA -0.127 4.612 4.740 -0.002 0.000 0.188 244 N C 1.592 177.106 175.510 0.006 0.000 1.019 244 N CA 1.662 54.717 53.050 0.008 0.000 0.857 244 N CB -0.222 38.271 38.487 0.010 0.000 0.997 244 N HN 0.457 nan 8.380 nan 0.000 0.426 245 T N 1.744 116.304 114.554 0.011 0.000 2.746 245 T HA -0.088 4.260 4.350 -0.002 0.000 0.267 245 T C 1.867 176.567 174.700 0.000 0.000 1.039 245 T CA 0.508 62.611 62.100 0.006 0.000 1.142 245 T CB -0.192 68.680 68.868 0.007 0.000 0.866 245 T HN 0.207 nan 8.240 nan 0.000 0.444 246 L N 0.391 121.615 121.223 0.002 0.000 2.017 246 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 246 L C 2.532 179.399 176.870 -0.005 0.000 1.073 246 L CA 1.793 56.632 54.840 -0.002 0.000 0.745 246 L CB -0.386 41.674 42.059 0.001 0.000 0.894 246 L HN 0.313 nan 8.230 nan 0.000 0.432 247 M N 0.129 119.727 119.600 -0.004 0.000 2.108 247 M HA -0.185 4.294 4.480 -0.002 0.000 0.261 247 M C 2.173 178.467 176.300 -0.010 0.000 1.066 247 M CA 2.205 57.502 55.300 -0.007 0.000 1.107 247 M CB -0.566 32.030 32.600 -0.007 0.000 1.356 247 M HN 0.271 nan 8.290 nan 0.000 0.406 248 A N -0.098 122.716 122.820 -0.010 0.000 1.902 248 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 248 A C 2.177 179.752 177.584 -0.015 0.000 1.181 248 A CA 1.785 53.813 52.037 -0.014 0.000 0.623 248 A CB -1.085 17.908 19.000 -0.013 0.000 0.818 248 A HN 0.592 nan 8.150 nan 0.000 0.443 249 L N -0.779 120.437 121.223 -0.012 0.000 2.017 249 L HA -0.269 4.069 4.340 -0.002 0.000 0.208 249 L C 2.832 179.695 176.870 -0.012 0.000 1.073 249 L CA 1.672 56.504 54.840 -0.012 0.000 0.745 249 L CB -0.692 41.361 42.059 -0.011 0.000 0.894 249 L HN 0.480 nan 8.230 nan 0.000 0.432 250 Q N -0.787 119.006 119.800 -0.011 0.000 2.297 250 Q HA -0.190 4.149 4.340 -0.002 0.000 0.208 250 Q C 2.040 178.032 176.000 -0.013 0.000 0.981 250 Q CA 1.093 56.890 55.803 -0.011 0.000 0.876 250 Q CB -0.064 28.668 28.738 -0.010 0.000 0.921 250 Q HN 0.492 nan 8.270 nan 0.000 0.446 251 M N -1.881 117.710 119.600 -0.015 0.000 2.514 251 M HA 0.119 4.597 4.480 -0.002 0.000 0.258 251 M C 1.238 177.526 176.300 -0.020 0.000 1.119 251 M CA 1.099 56.388 55.300 -0.018 0.000 1.111 251 M CB 0.371 32.959 32.600 -0.021 0.000 1.390 251 M HN 0.398 nan 8.290 nan 0.000 0.475 252 G N 0.223 109.012 108.800 -0.018 0.000 2.175 252 G HA2 -0.149 3.809 3.960 -0.002 0.000 0.182 252 G HA3 -0.149 3.809 3.960 -0.002 0.000 0.182 252 G C 0.006 174.893 174.900 -0.022 0.000 1.003 252 G CA -0.249 44.840 45.100 -0.019 0.000 0.666 252 G HN 0.266 nan 8.290 nan 0.000 0.506 253 V N 2.264 122.164 119.914 -0.024 0.000 2.521 253 V HA 0.456 4.575 4.120 -0.002 0.000 0.286 253 V C 1.464 177.545 176.094 -0.020 0.000 1.034 253 V CA 1.096 63.378 62.300 -0.029 0.000 1.045 253 V CB 1.466 33.270 31.823 -0.031 0.000 0.974 253 V HN 0.907 nan 8.190 nan 0.000 0.480 254 S N 3.206 118.895 115.700 -0.019 0.000 2.593 254 S HA 0.304 4.772 4.470 -0.002 0.000 0.236 254 S C -0.147 174.448 174.600 -0.008 0.000 0.991 254 S CA -0.159 58.036 58.200 -0.008 0.000 0.963 254 S CB 0.773 63.974 63.200 0.001 0.000 0.865 254 S HN 0.777 nan 8.310 nan 0.000 0.488 255 V N 0.716 120.618 119.914 -0.020 0.000 2.655 255 V HA 0.829 4.947 4.120 -0.002 0.000 0.301 255 V C -1.095 174.981 176.094 -0.031 0.000 1.082 255 V CA -0.356 61.929 62.300 -0.024 0.000 0.899 255 V CB 1.608 33.413 31.823 -0.030 0.000 1.014 255 V HN 0.548 nan 8.190 nan 0.000 0.429 256 V N 4.319 124.219 119.914 -0.023 0.000 2.789 256 V HA 0.773 4.892 4.120 -0.002 0.000 0.311 256 V C -0.877 175.206 176.094 -0.018 0.000 1.073 256 V CA -0.384 61.906 62.300 -0.018 0.000 0.921 256 V CB 2.215 34.029 31.823 -0.014 0.000 1.009 256 V HN 0.907 nan 8.190 nan 0.000 0.426 257 D N 3.436 123.830 120.400 -0.010 0.000 2.312 257 D HA 0.793 5.432 4.640 -0.002 0.000 0.248 257 D C -0.041 176.194 176.300 -0.108 0.000 1.086 257 D CA 0.406 54.389 54.000 -0.029 0.000 0.948 257 D CB 1.675 42.511 40.800 0.060 0.000 1.162 257 D HN 1.183 nan 8.370 nan 0.000 0.446 258 S N -1.085 114.551 115.700 -0.106 0.000 2.597 258 S HA 0.472 4.940 4.470 -0.002 0.000 0.274 258 S C -0.990 173.565 174.600 -0.075 0.000 1.132 258 S CA -1.054 57.082 58.200 -0.106 0.000 0.835 258 S CB 1.403 64.567 63.200 -0.059 0.000 1.092 258 S HN 0.216 nan 8.310 nan 0.000 0.457 259 S N 0.571 116.225 115.700 -0.077 0.000 2.549 259 S HA 0.561 5.030 4.470 -0.002 0.000 0.297 259 S C 1.438 176.017 174.600 -0.035 0.000 1.115 259 S CA -0.363 57.807 58.200 -0.050 0.000 1.059 259 S CB 0.898 64.058 63.200 -0.068 0.000 1.046 259 S HN 1.078 nan 8.310 nan 0.000 0.506 260 V N 3.526 123.428 119.914 -0.019 0.000 2.233 260 V HA -0.249 3.870 4.120 -0.002 0.000 0.256 260 V C 1.606 177.690 176.094 -0.017 0.000 1.069 260 V CA 2.428 64.722 62.300 -0.010 0.000 1.054 260 V CB -1.109 30.714 31.823 -0.001 0.000 0.664 260 V HN 1.035 nan 8.190 nan 0.000 0.453 261 A N -1.333 121.471 122.820 -0.027 0.000 2.806 261 A HA 0.582 4.901 4.320 -0.002 0.000 0.266 261 A C 0.987 178.547 177.584 -0.041 0.000 0.926 261 A CA 0.571 52.590 52.037 -0.030 0.000 1.068 261 A CB 0.314 19.298 19.000 -0.027 0.000 1.189 261 A HN 1.751 nan 8.150 nan 0.000 0.481 262 G N 0.039 108.810 108.800 -0.049 0.000 2.182 262 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.248 262 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.248 262 G C 0.029 174.888 174.900 -0.069 0.000 1.042 262 G CA 0.275 45.338 45.100 -0.062 0.000 0.775 262 G HN 0.629 nan 8.290 nan 0.000 0.501 263 L N 0.079 121.263 121.223 -0.065 0.000 2.397 263 L HA 0.525 4.863 4.340 -0.002 0.000 0.271 263 L C 1.306 178.131 176.870 -0.075 0.000 1.148 263 L CA 0.665 55.468 54.840 -0.061 0.000 0.825 263 L CB 1.001 43.032 42.059 -0.047 0.000 1.117 263 L HN 1.234 nan 8.230 nan 0.000 0.456 264 G N 2.147 110.909 108.800 -0.063 0.000 3.445 264 G HA2 -0.026 3.932 3.960 -0.002 0.000 0.680 264 G HA3 -0.026 3.932 3.960 -0.002 0.000 0.680 264 G C -0.020 174.826 174.900 -0.090 0.000 0.972 264 G CA -0.419 44.644 45.100 -0.061 0.000 0.798 264 G HN 1.029 nan 8.290 nan 0.000 0.461 265 G N -0.271 108.501 108.800 -0.046 0.000 2.531 265 G HA2 0.651 4.609 3.960 -0.002 0.000 0.281 265 G HA3 0.651 4.609 3.960 -0.002 0.000 0.281 265 G C 0.341 175.258 174.900 0.028 0.000 1.382 265 G CA 0.183 45.265 45.100 -0.031 0.000 1.045 265 G HN 1.761 nan 8.290 nan 0.000 0.533 266 C N -0.290 119.062 119.300 0.087 0.000 2.456 266 C HA 0.680 5.139 4.460 -0.002 0.000 0.325 266 C C -1.067 173.991 174.990 0.114 0.000 1.217 266 C CA -1.405 57.725 59.018 0.187 0.000 1.687 266 C CB 1.409 29.325 27.740 0.293 0.000 2.270 266 C HN 0.512 nan 8.230 nan 0.000 0.499 267 P HA -0.011 nan 4.420 nan 0.000 0.214 267 P C -0.088 177.115 177.300 -0.162 0.000 1.162 267 P CA 1.391 64.403 63.100 -0.146 0.000 0.874 267 P CB -0.030 31.434 31.700 -0.393 0.000 0.784 268 Y N -0.485 119.869 120.300 0.090 0.000 2.706 268 Y HA 0.537 5.085 4.550 -0.002 0.000 0.362 268 Y C 0.472 176.404 175.900 0.055 0.000 1.107 268 Y CA -0.827 57.309 58.100 0.059 0.000 1.477 268 Y CB -1.068 37.411 38.460 0.033 0.000 1.326 268 Y HN -0.142 nan 8.280 nan 0.000 0.499 269 A N 0.147 123.070 122.820 0.171 0.000 2.442 269 A HA 0.345 4.664 4.320 -0.002 0.000 0.284 269 A C -0.517 177.107 177.584 0.067 0.000 1.058 269 A CA -0.905 51.215 52.037 0.140 0.000 0.738 269 A CB 0.747 19.858 19.000 0.184 0.000 1.242 269 A HN 0.330 nan 8.150 nan 0.000 0.421 270 Q N 1.000 120.823 119.800 0.038 0.000 2.485 270 Q HA 0.050 4.389 4.340 -0.002 0.000 0.348 270 Q C 1.412 177.402 176.000 -0.016 0.000 1.097 270 Q CA 0.949 56.753 55.803 0.002 0.000 1.079 270 Q CB 0.410 29.137 28.738 -0.017 0.000 1.108 270 Q HN 1.211 nan 8.270 nan 0.000 0.400 271 G N 2.633 111.424 108.800 -0.016 0.000 2.823 271 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.224 271 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.224 271 G C 0.403 175.283 174.900 -0.034 0.000 0.795 271 G CA 0.744 45.830 45.100 -0.022 0.000 1.579 271 G HN 0.676 nan 8.290 nan 0.000 0.568 272 A N -0.118 122.679 122.820 -0.039 0.000 3.711 272 A HA 0.866 5.184 4.320 -0.002 0.000 0.185 272 A C 1.113 178.675 177.584 -0.037 0.000 1.697 272 A CA 0.341 52.346 52.037 -0.055 0.000 1.787 272 A CB 0.174 19.115 19.000 -0.099 0.000 1.545 272 A HN 0.426 nan 8.150 nan 0.000 0.553 273 S N -2.064 113.618 115.700 -0.031 0.000 2.738 273 S HA 0.664 5.133 4.470 -0.002 0.000 0.284 273 S C 0.501 175.086 174.600 -0.024 0.000 1.146 273 S CA -0.131 58.052 58.200 -0.028 0.000 0.997 273 S CB 1.403 64.589 63.200 -0.023 0.000 1.081 273 S HN 1.097 nan 8.310 nan 0.000 0.553 274 G N 0.326 109.067 108.800 -0.098 0.000 3.366 274 G HA2 0.293 4.251 3.960 -0.002 0.000 0.179 274 G HA3 0.293 4.251 3.960 -0.002 0.000 0.179 274 G C -0.760 173.849 174.900 -0.484 0.000 1.143 274 G CA -0.584 44.350 45.100 -0.277 0.000 0.810 274 G HN 0.582 nan 8.290 nan 0.000 0.697 275 N N 0.620 118.944 118.700 -0.626 0.000 2.374 275 N HA 0.090 4.829 4.740 -0.002 0.000 0.241 275 N C -0.146 175.260 175.510 -0.173 0.000 1.262 275 N CA -0.219 52.581 53.050 -0.417 0.000 0.880 275 N CB 1.399 39.716 38.487 -0.283 0.000 1.105 275 N HN 0.308 nan 8.380 nan 0.000 0.438 276 L N 1.332 122.494 121.223 -0.101 0.000 2.453 276 L HA 0.222 4.561 4.340 -0.002 0.000 0.272 276 L C 0.121 176.956 176.870 -0.059 0.000 1.182 276 L CA -0.261 54.548 54.840 -0.051 0.000 0.858 276 L CB 0.162 42.204 42.059 -0.028 0.000 1.120 276 L HN 0.595 nan 8.230 nan 0.000 0.474 277 A N 3.603 126.400 122.820 -0.039 0.000 2.409 277 A HA 0.356 4.675 4.320 -0.002 0.000 0.267 277 A C 1.180 178.751 177.584 -0.021 0.000 1.127 277 A CA 0.230 52.246 52.037 -0.034 0.000 0.795 277 A CB -0.070 18.913 19.000 -0.028 0.000 1.061 277 A HN 0.956 nan 8.150 nan 0.000 0.502 278 T N 2.186 116.727 114.554 -0.022 0.000 2.833 278 T HA -0.122 4.227 4.350 -0.002 0.000 0.269 278 T C 1.473 176.175 174.700 0.003 0.000 1.054 278 T CA 2.227 64.320 62.100 -0.013 0.000 1.135 278 T CB -0.138 68.720 68.868 -0.016 0.000 0.869 278 T HN 0.817 nan 8.240 nan 0.000 0.466 279 E N 1.237 121.439 120.200 0.005 0.000 2.106 279 E HA -0.074 4.274 4.350 -0.002 0.000 0.192 279 E C 1.937 178.566 176.600 0.048 0.000 0.984 279 E CA 0.956 57.368 56.400 0.019 0.000 0.806 279 E CB -0.181 29.518 29.700 -0.000 0.000 0.750 279 E HN 0.369 nan 8.360 nan 0.000 0.458 280 D N -0.095 120.324 120.400 0.032 0.000 2.219 280 D HA -0.098 4.540 4.640 -0.002 0.000 0.205 280 D C 1.714 178.076 176.300 0.102 0.000 0.970 280 D CA 0.458 54.494 54.000 0.061 0.000 0.851 280 D CB -0.033 40.782 40.800 0.024 0.000 0.943 280 D HN 0.099 nan 8.370 nan 0.000 0.488 281 L N 0.480 121.737 121.223 0.057 0.000 2.179 281 L HA -0.023 4.316 4.340 -0.002 0.000 0.208 281 L C 2.069 178.959 176.870 0.033 0.000 1.096 281 L CA 0.947 55.809 54.840 0.038 0.000 0.779 281 L CB -0.368 41.696 42.059 0.009 0.000 0.922 281 L HN 0.041 nan 8.230 nan 0.000 0.443 282 V N -2.307 117.631 119.914 0.040 0.000 2.548 282 V HA -0.205 3.914 4.120 -0.002 0.000 0.249 282 V C 2.399 178.516 176.094 0.038 0.000 1.055 282 V CA 1.482 63.792 62.300 0.017 0.000 1.065 282 V CB -1.548 30.281 31.823 0.009 0.000 0.681 282 V HN 0.536 nan 8.190 nan 0.000 0.462 283 Y N 0.958 121.244 120.300 -0.022 0.000 2.097 283 Y HA -0.242 4.308 4.550 -0.001 0.000 0.282 283 Y C 2.664 178.555 175.900 -0.014 0.000 1.152 283 Y CA 2.734 60.824 58.100 -0.017 0.000 1.136 283 Y CB -0.279 38.173 38.460 -0.013 0.000 0.975 283 Y HN 0.274 nan 8.280 nan 0.000 0.498 284 M N -0.710 118.864 119.600 -0.043 0.000 2.086 284 M HA -0.228 4.251 4.480 -0.002 0.000 0.261 284 M C 2.039 178.259 176.300 -0.133 0.000 1.067 284 M CA 1.933 57.167 55.300 -0.110 0.000 1.116 284 M CB -0.375 32.222 32.600 -0.005 0.000 1.348 284 M HN 0.421 nan 8.290 nan 0.000 0.407 285 L N -0.097 121.077 121.223 -0.082 0.000 2.017 285 L HA -0.239 4.100 4.340 -0.002 0.000 0.208 285 L C 2.341 179.153 176.870 -0.097 0.000 1.073 285 L CA 1.641 56.437 54.840 -0.073 0.000 0.745 285 L CB -0.867 41.160 42.059 -0.053 0.000 0.894 285 L HN 0.399 nan 8.230 nan 0.000 0.432 286 E N 0.022 120.150 120.200 -0.120 0.000 2.031 286 E HA -0.191 4.157 4.350 -0.002 0.000 0.193 286 E C 2.147 178.651 176.600 -0.159 0.000 0.994 286 E CA 1.181 57.509 56.400 -0.120 0.000 0.800 286 E CB -0.355 29.283 29.700 -0.104 0.000 0.752 286 E HN 0.548 nan 8.360 nan 0.000 0.447 287 G N 0.862 109.492 108.800 -0.282 0.000 2.470 287 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.220 287 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.220 287 G C 1.407 176.211 174.900 -0.161 0.000 1.121 287 G CA 0.210 45.146 45.100 -0.275 0.000 0.766 287 G HN 0.089 nan 8.290 nan 0.000 0.553 288 L N 0.390 121.532 121.223 -0.134 0.000 2.395 288 L HA 0.304 4.642 4.340 -0.002 0.000 0.218 288 L C 2.083 178.920 176.870 -0.054 0.000 1.130 288 L CA 1.219 56.010 54.840 -0.081 0.000 0.826 288 L CB -0.299 41.720 42.059 -0.067 0.000 0.941 288 L HN 0.419 nan 8.230 nan 0.000 0.451 289 G N -0.449 108.319 108.800 -0.054 0.000 2.141 289 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.242 289 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.242 289 G C 0.382 175.278 174.900 -0.006 0.000 0.982 289 G CA 0.212 45.296 45.100 -0.027 0.000 0.662 289 G HN 0.302 nan 8.290 nan 0.000 0.527 290 I N 1.105 121.667 120.570 -0.012 0.000 2.353 290 I HA 0.338 4.506 4.170 -0.002 0.000 0.293 290 I C 0.940 177.073 176.117 0.028 0.000 0.992 290 I CA -1.163 60.145 61.300 0.013 0.000 1.268 290 I CB 0.988 38.986 38.000 -0.004 0.000 1.387 290 I HN 0.284 nan 8.210 nan 0.000 0.478 291 H N 4.685 123.745 119.070 -0.017 0.000 2.871 291 H HA 0.075 4.630 4.556 -0.002 0.000 0.355 291 H C 0.777 176.098 175.328 -0.012 0.000 1.092 291 H CA 1.007 57.047 56.048 -0.013 0.000 1.420 291 H CB 0.976 30.733 29.762 -0.009 0.000 1.400 291 H HN 0.744 nan 8.280 nan 0.000 0.604 292 T N -0.376 113.683 114.554 -0.825 0.000 3.154 292 T HA 0.201 4.550 4.350 -0.002 0.000 0.258 292 T C 1.534 175.878 174.700 -0.592 0.000 0.899 292 T CA 0.380 62.177 62.100 -0.505 0.000 0.908 292 T CB -0.366 68.357 68.868 -0.241 0.000 1.260 292 T HN 1.082 nan 8.240 nan 0.000 0.521 293 G N 1.295 109.641 108.800 -0.757 0.000 2.148 293 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.254 293 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.254 293 G C -0.008 174.819 174.900 -0.123 0.000 0.981 293 G CA 0.133 45.065 45.100 -0.280 0.000 0.670 293 G HN 0.937 nan 8.290 nan 0.000 0.528 294 V N 1.099 120.931 119.914 -0.138 0.000 2.427 294 V HA 0.428 4.547 4.120 -0.002 0.000 0.286 294 V C 0.444 176.512 176.094 -0.043 0.000 1.034 294 V CA -1.091 61.166 62.300 -0.072 0.000 0.893 294 V CB 1.821 33.603 31.823 -0.068 0.000 0.982 294 V HN 0.359 nan 8.190 nan 0.000 0.452 295 N N 3.556 122.243 118.700 -0.021 0.000 2.469 295 N HA 0.091 4.829 4.740 -0.002 0.000 0.239 295 N C 0.781 176.291 175.510 0.001 0.000 1.053 295 N CA -0.413 52.635 53.050 -0.004 0.000 0.937 295 N CB 1.329 39.818 38.487 0.005 0.000 1.163 295 N HN 0.655 nan 8.380 nan 0.000 0.509 296 L N 4.288 125.516 121.223 0.008 0.000 2.081 296 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 296 L C 2.202 179.082 176.870 0.017 0.000 1.080 296 L CA 1.788 56.639 54.840 0.019 0.000 0.754 296 L CB -0.259 41.824 42.059 0.041 0.000 0.893 296 L HN 0.598 nan 8.230 nan 0.000 0.433 297 Q N -0.308 119.501 119.800 0.016 0.000 2.020 297 Q HA -0.187 4.152 4.340 -0.002 0.000 0.202 297 Q C 2.208 178.216 176.000 0.012 0.000 0.982 297 Q CA 1.441 57.252 55.803 0.014 0.000 0.838 297 Q CB -0.268 28.478 28.738 0.014 0.000 0.899 297 Q HN 0.510 nan 8.270 nan 0.000 0.423 298 K N 0.865 121.271 120.400 0.010 0.000 2.044 298 K HA -0.135 4.184 4.320 -0.002 0.000 0.210 298 K C 2.228 178.833 176.600 0.009 0.000 1.049 298 K CA 0.740 57.031 56.287 0.007 0.000 0.927 298 K CB -0.742 31.760 32.500 0.003 0.000 0.713 298 K HN 0.237 nan 8.250 nan 0.000 0.443 299 L N 0.961 122.188 121.223 0.007 0.000 1.989 299 L HA -0.187 4.151 4.340 -0.002 0.000 0.211 299 L C 2.462 179.343 176.870 0.018 0.000 1.071 299 L CA 1.148 55.994 54.840 0.010 0.000 0.749 299 L CB -0.291 41.770 42.059 0.004 0.000 0.890 299 L HN 0.151 nan 8.230 nan 0.000 0.431 300 L N -0.437 120.794 121.223 0.015 0.000 2.127 300 L HA -0.260 4.078 4.340 -0.002 0.000 0.211 300 L C 2.518 179.403 176.870 0.025 0.000 1.089 300 L CA 1.352 56.200 54.840 0.013 0.000 0.757 300 L CB -0.417 41.645 42.059 0.006 0.000 0.899 300 L HN 0.366 nan 8.230 nan 0.000 0.434 301 E N -0.023 120.196 120.200 0.031 0.000 2.008 301 E HA -0.194 4.155 4.350 -0.002 0.000 0.191 301 E C 2.341 178.993 176.600 0.086 0.000 0.986 301 E CA 1.050 57.477 56.400 0.046 0.000 0.807 301 E CB -0.268 29.449 29.700 0.029 0.000 0.766 301 E HN 0.469 nan 8.360 nan 0.000 0.450 302 A N 1.569 124.437 122.820 0.080 0.000 1.997 302 A HA -0.208 4.111 4.320 -0.002 0.000 0.221 302 A C 2.397 180.070 177.584 0.149 0.000 1.172 302 A CA 2.046 54.166 52.037 0.139 0.000 0.645 302 A CB -1.356 17.695 19.000 0.084 0.000 0.813 302 A HN 0.380 nan 8.150 nan 0.000 0.454 303 G N -0.184 108.662 108.800 0.076 0.000 2.421 303 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.216 303 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.216 303 G C 1.497 176.415 174.900 0.031 0.000 1.171 303 G CA 1.303 46.426 45.100 0.039 0.000 0.775 303 G HN 0.639 nan 8.290 nan 0.000 0.543 304 N N -0.109 118.621 118.700 0.050 0.000 2.188 304 N HA -0.116 4.623 4.740 -0.002 0.000 0.184 304 N C 1.847 177.391 175.510 0.057 0.000 1.018 304 N CA 1.151 54.224 53.050 0.039 0.000 0.858 304 N CB -0.369 38.145 38.487 0.045 0.000 0.989 304 N HN 0.240 nan 8.380 nan 0.000 0.426 305 F N 1.108 121.052 119.950 -0.010 0.000 2.065 305 F HA -0.176 4.350 4.527 -0.002 0.000 0.298 305 F C 2.038 177.832 175.800 -0.009 0.000 1.112 305 F CA 1.404 59.399 58.000 -0.008 0.000 1.212 305 F CB -1.006 37.990 39.000 -0.006 0.000 0.975 305 F HN 0.171 nan 8.300 nan 0.000 0.476 306 I N 0.161 120.429 120.570 -0.502 0.000 2.394 306 I HA -0.225 3.944 4.170 -0.002 0.000 0.251 306 I C 2.225 178.154 176.117 -0.313 0.000 1.136 306 I CA 1.359 62.327 61.300 -0.554 0.000 1.425 306 I CB -1.068 36.783 38.000 -0.248 0.000 1.079 306 I HN 0.362 nan 8.210 nan 0.000 0.425 307 C N 0.419 119.611 119.300 -0.179 0.000 2.453 307 C HA -0.151 4.308 4.460 -0.002 0.000 0.277 307 C C 2.691 177.611 174.990 -0.118 0.000 1.262 307 C CA 1.135 60.083 59.018 -0.117 0.000 1.718 307 C CB -1.154 26.546 27.740 -0.067 0.000 2.031 307 C HN 0.574 nan 8.230 nan 0.000 0.480 308 Q N 0.892 120.624 119.800 -0.114 0.000 1.993 308 Q HA -0.156 4.183 4.340 -0.002 0.000 0.202 308 Q C 2.571 178.500 176.000 -0.117 0.000 0.984 308 Q CA 1.832 57.585 55.803 -0.083 0.000 0.837 308 Q CB -0.491 28.225 28.738 -0.036 0.000 0.902 308 Q HN 0.705 nan 8.270 nan 0.000 0.423 309 A N 0.989 123.683 122.820 -0.211 0.000 1.903 309 A HA -0.223 4.096 4.320 -0.002 0.000 0.219 309 A C 2.006 179.496 177.584 -0.157 0.000 1.191 309 A CA 1.602 53.507 52.037 -0.220 0.000 0.638 309 A CB -0.696 18.037 19.000 -0.445 0.000 0.823 309 A HN 0.317 nan 8.150 nan 0.000 0.451 310 L N -0.292 120.829 121.223 -0.170 0.000 2.478 310 L HA 0.051 4.390 4.340 -0.002 0.000 0.223 310 L C 0.891 177.711 176.870 -0.082 0.000 1.140 310 L CA 1.236 56.006 54.840 -0.117 0.000 0.842 310 L CB -1.267 40.720 42.059 -0.120 0.000 0.953 310 L HN 0.711 nan 8.230 nan 0.000 0.452 311 N N 0.199 118.852 118.700 -0.079 0.000 2.663 311 N HA -0.243 4.495 4.740 -0.002 0.000 0.263 311 N C -0.288 175.192 175.510 -0.050 0.000 1.109 311 N CA 0.655 53.672 53.050 -0.055 0.000 0.701 311 N CB -0.368 38.093 38.487 -0.044 0.000 0.879 311 N HN 0.572 nan 8.380 nan 0.000 0.550 312 R N -0.653 119.815 120.500 -0.054 0.000 2.747 312 R HA 0.514 4.853 4.340 -0.002 0.000 0.272 312 R C -1.591 174.682 176.300 -0.044 0.000 1.032 312 R CA -1.162 54.910 56.100 -0.047 0.000 0.896 312 R CB 0.431 30.700 30.300 -0.051 0.000 1.253 312 R HN -0.091 nan 8.270 nan 0.000 0.461 313 K N 0.653 121.030 120.400 -0.039 0.000 2.156 313 K HA 0.288 4.607 4.320 -0.002 0.000 0.271 313 K C -0.395 176.182 176.600 -0.038 0.000 0.995 313 K CA -0.710 55.556 56.287 -0.035 0.000 0.890 313 K CB 1.754 34.236 32.500 -0.031 0.000 1.073 313 K HN 0.718 nan 8.250 nan 0.000 0.454 314 T N 0.751 115.284 114.554 -0.035 0.000 2.940 314 T HA 0.028 4.377 4.350 -0.002 0.000 0.309 314 T C 0.906 175.585 174.700 -0.036 0.000 1.056 314 T CA 0.126 62.205 62.100 -0.035 0.000 1.137 314 T CB 0.291 69.141 68.868 -0.030 0.000 0.976 314 T HN 0.505 nan 8.240 nan 0.000 0.547 315 S N 2.683 118.361 115.700 -0.038 0.000 2.486 315 S HA 0.091 4.559 4.470 -0.002 0.000 0.220 315 S C 1.078 175.657 174.600 -0.035 0.000 1.011 315 S CA -0.042 58.135 58.200 -0.037 0.000 0.921 315 S CB 0.079 63.254 63.200 -0.041 0.000 0.785 315 S HN 0.826 nan 8.310 nan 0.000 0.517 316 S N 2.625 118.305 115.700 -0.035 0.000 2.670 316 S HA -0.003 4.466 4.470 -0.002 0.000 0.308 316 S C 1.327 175.900 174.600 -0.044 0.000 1.232 316 S CA -0.242 57.936 58.200 -0.035 0.000 1.126 316 S CB 0.128 63.308 63.200 -0.032 0.000 0.897 316 S HN 0.181 nan 8.310 nan 0.000 0.508 317 K N 4.100 124.473 120.400 -0.046 0.000 2.063 317 K HA -0.099 4.220 4.320 -0.002 0.000 0.208 317 K C 2.051 178.599 176.600 -0.086 0.000 1.048 317 K CA 1.292 57.545 56.287 -0.056 0.000 0.928 317 K CB -0.762 31.709 32.500 -0.049 0.000 0.713 317 K HN 0.604 nan 8.250 nan 0.000 0.442 318 V N 1.729 121.575 119.914 -0.112 0.000 2.231 318 V HA -0.303 3.816 4.120 -0.002 0.000 0.248 318 V C 2.544 178.566 176.094 -0.120 0.000 1.054 318 V CA 2.203 64.399 62.300 -0.174 0.000 1.015 318 V CB -0.975 30.734 31.823 -0.191 0.000 0.638 318 V HN 0.351 nan 8.190 nan 0.000 0.444 319 A N -0.736 122.038 122.820 -0.077 0.000 1.958 319 A HA -0.351 3.967 4.320 -0.002 0.000 0.221 319 A C 2.147 179.701 177.584 -0.051 0.000 1.178 319 A CA 2.371 54.376 52.037 -0.053 0.000 0.642 319 A CB -0.565 18.414 19.000 -0.035 0.000 0.816 319 A HN 0.724 nan 8.150 nan 0.000 0.453 320 Q N -0.873 118.894 119.800 -0.054 0.000 2.084 320 Q HA -0.049 4.289 4.340 -0.002 0.000 0.202 320 Q C 2.330 178.300 176.000 -0.051 0.000 0.978 320 Q CA 1.483 57.258 55.803 -0.047 0.000 0.844 320 Q CB -0.344 28.367 28.738 -0.045 0.000 0.898 320 Q HN 0.686 nan 8.270 nan 0.000 0.426 321 A N 0.142 122.919 122.820 -0.071 0.000 2.072 321 A HA -0.037 4.282 4.320 -0.002 0.000 0.216 321 A C 2.041 179.583 177.584 -0.071 0.000 1.156 321 A CA 1.169 53.162 52.037 -0.074 0.000 0.701 321 A CB -0.208 18.732 19.000 -0.100 0.000 0.816 321 A HN 0.238 nan 8.150 nan 0.000 0.458 322 T N -1.499 113.010 114.554 -0.076 0.000 2.814 322 T HA 0.043 4.392 4.350 -0.002 0.000 0.254 322 T C 1.012 175.690 174.700 -0.036 0.000 1.037 322 T CA 1.134 63.199 62.100 -0.059 0.000 1.143 322 T CB -0.368 68.462 68.868 -0.062 0.000 0.866 322 T HN 0.534 nan 8.240 nan 0.000 0.431 323 C N 0.000 119.280 119.300 -0.033 0.000 2.653 323 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 323 C CA 0.000 59.005 59.018 -0.021 0.000 1.963 323 C CB 0.000 27.731 27.740 -0.014 0.000 2.134 323 C HN 0.000 nan 8.230 nan 0.000 0.568