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 2fpg_1_A DATA FIRST_RESID 2 DATA SEQUENCE SYTASRKHLY VDKNTKVICQ GFTGKQGTFH SQQALEYGTN LVGGTTPGKG DATA SEQUENCE GKTHLGLPVF NTVKEAKEQT GATASVIYVP PPFAAAAINE AIDAEVPLVV DATA SEQUENCE CITEGIPQQD MVRVKHRLLR QGKTRLIGPN CPGVINPGEC KIGIMPGHIH DATA SEQUENCE KKGRIGIVSR SGTLTYEAVH QTTQVGLGQS LCVGIGGDPF NGTDFTDCLE DATA SEQUENCE IFLNDPATEG IILIGEIGGN AEENAAEFLK QHNSGPKSKP VVSFIAGLTA DATA SEQUENCE PPGRRMGHAG AIIAGGKGGA KEKITALQSA GVVVSMSPAQ LGTTIYKEFE DATA SEQUENCE KRKML 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.642 174.600 0.070 0.000 1.055 2 S CA 0.000 58.228 58.200 0.047 0.000 1.107 2 S CB 0.000 63.234 63.200 0.057 0.000 0.593 3 Y N 3.153 123.438 120.300 -0.024 0.000 2.224 3 Y HA -0.054 4.496 4.550 -0.000 0.000 0.289 3 Y C 2.577 178.456 175.900 -0.034 0.000 1.146 3 Y CA 3.050 61.135 58.100 -0.025 0.000 1.182 3 Y CB -0.785 37.657 38.460 -0.031 0.000 0.983 3 Y HN 0.638 nan 8.280 nan 0.000 0.524 4 T N -1.954 112.568 114.554 -0.053 0.000 2.977 4 T HA -0.109 4.241 4.350 -0.000 0.000 0.271 4 T C 2.030 176.629 174.700 -0.168 0.000 1.105 4 T CA 0.879 62.899 62.100 -0.133 0.000 1.116 4 T CB -0.767 68.076 68.868 -0.042 0.000 0.878 4 T HN 0.354 nan 8.240 nan 0.000 0.509 5 A N 2.144 124.883 122.820 -0.136 0.000 2.014 5 A HA 0.056 4.376 4.320 -0.000 0.000 0.218 5 A C 2.556 179.997 177.584 -0.240 0.000 1.163 5 A CA 1.443 53.396 52.037 -0.140 0.000 0.652 5 A CB -0.790 18.161 19.000 -0.081 0.000 0.808 5 A HN 0.679 nan 8.150 nan 0.000 0.449 6 S N -0.534 114.987 115.700 -0.298 0.000 2.607 6 S HA -0.013 4.457 4.470 -0.000 0.000 0.224 6 S C 1.674 176.049 174.600 -0.375 0.000 0.969 6 S CA 0.368 58.360 58.200 -0.347 0.000 0.927 6 S CB -0.418 62.634 63.200 -0.247 0.000 0.772 6 S HN 0.596 nan 8.310 nan 0.000 0.533 7 R N 2.366 122.661 120.500 -0.342 0.000 2.091 7 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 7 R C 2.361 178.539 176.300 -0.203 0.000 1.136 7 R CA 1.815 57.760 56.100 -0.259 0.000 0.959 7 R CB -0.552 29.621 30.300 -0.211 0.000 0.856 7 R HN 0.753 nan 8.270 nan 0.000 0.437 8 K N 0.126 120.374 120.400 -0.253 0.000 2.144 8 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 8 K C 1.388 177.917 176.600 -0.119 0.000 1.047 8 K CA 1.890 58.052 56.287 -0.208 0.000 0.927 8 K CB -0.580 31.734 32.500 -0.309 0.000 0.716 8 K HN 0.364 nan 8.250 nan 0.000 0.454 9 H N 0.714 119.759 119.070 -0.041 0.000 2.561 9 H HA 0.074 4.630 4.556 -0.000 0.000 0.278 9 H C 1.925 177.244 175.328 -0.014 0.000 1.014 9 H CA 0.704 56.737 56.048 -0.025 0.000 1.211 9 H CB -0.145 29.588 29.762 -0.049 0.000 1.365 9 H HN 0.236 nan 8.280 nan 0.000 0.594 10 L N -0.483 120.774 121.223 0.057 0.000 2.376 10 L HA -0.128 4.212 4.340 -0.000 0.000 0.219 10 L C 0.529 177.415 176.870 0.026 0.000 1.133 10 L CA 0.446 55.285 54.840 -0.002 0.000 0.816 10 L CB -0.189 41.811 42.059 -0.098 0.000 0.933 10 L HN 0.131 nan 8.230 nan 0.000 0.449 11 Y N 1.493 121.796 120.300 0.005 0.000 2.724 11 Y HA 0.213 4.763 4.550 -0.000 0.000 0.332 11 Y C 0.460 176.382 175.900 0.038 0.000 1.276 11 Y CA -1.543 56.573 58.100 0.027 0.000 1.597 11 Y CB -0.188 38.287 38.460 0.025 0.000 1.584 11 Y HN -0.161 nan 8.280 nan 0.000 0.478 12 V N 1.167 121.214 119.914 0.222 0.000 3.185 12 V HA 0.541 4.661 4.120 -0.000 0.000 0.305 12 V C -0.239 175.986 176.094 0.219 0.000 1.090 12 V CA -0.302 62.097 62.300 0.166 0.000 1.107 12 V CB 1.404 33.280 31.823 0.088 0.000 1.061 12 V HN 0.638 nan 8.190 nan 0.000 0.480 13 D N -0.076 120.409 120.400 0.142 0.000 2.768 13 D HA 0.286 4.926 4.640 -0.000 0.000 0.327 13 D C 0.566 176.913 176.300 0.078 0.000 1.302 13 D CA -0.326 53.749 54.000 0.124 0.000 0.897 13 D CB 0.958 41.816 40.800 0.096 0.000 1.420 13 D HN 0.575 nan 8.370 nan 0.000 0.494 14 K N -0.369 120.068 120.400 0.061 0.000 2.218 14 K HA -0.184 4.136 4.320 -0.000 0.000 0.205 14 K C 0.705 177.322 176.600 0.029 0.000 1.046 14 K CA 1.542 57.852 56.287 0.039 0.000 0.933 14 K CB -0.584 31.932 32.500 0.026 0.000 0.728 14 K HN 0.217 nan 8.250 nan 0.000 0.454 15 N N 0.520 119.237 118.700 0.028 0.000 2.457 15 N HA -0.030 4.710 4.740 -0.000 0.000 0.180 15 N C -0.428 175.092 175.510 0.017 0.000 1.050 15 N CA 0.763 53.824 53.050 0.018 0.000 0.906 15 N CB 0.130 38.625 38.487 0.013 0.000 0.968 15 N HN 0.149 nan 8.380 nan 0.000 0.445 16 T N 1.751 116.322 114.554 0.027 0.000 2.784 16 T HA 0.068 4.417 4.350 -0.000 0.000 0.291 16 T C 0.129 174.833 174.700 0.006 0.000 0.942 16 T CA 0.268 62.379 62.100 0.018 0.000 1.161 16 T CB 0.243 69.131 68.868 0.034 0.000 0.885 16 T HN 0.046 nan 8.240 nan 0.000 0.534 17 K N 2.778 123.170 120.400 -0.013 0.000 2.211 17 K HA 0.537 4.857 4.320 -0.000 0.000 0.275 17 K C -0.645 175.929 176.600 -0.042 0.000 1.024 17 K CA -0.688 55.584 56.287 -0.024 0.000 0.887 17 K CB 1.328 33.808 32.500 -0.033 0.000 1.084 17 K HN 0.304 nan 8.250 nan 0.000 0.463 18 V N 4.758 124.648 119.914 -0.040 0.000 2.555 18 V HA 0.504 4.624 4.120 -0.000 0.000 0.302 18 V C -0.008 176.032 176.094 -0.091 0.000 1.038 18 V CA -1.029 61.238 62.300 -0.054 0.000 0.887 18 V CB 1.314 33.125 31.823 -0.020 0.000 0.991 18 V HN 0.706 nan 8.190 nan 0.000 0.434 19 I N 0.976 121.473 120.570 -0.121 0.000 2.797 19 I HA 0.823 4.993 4.170 -0.000 0.000 0.307 19 I C -0.540 175.492 176.117 -0.143 0.000 1.033 19 I CA -0.498 60.692 61.300 -0.182 0.000 1.071 19 I CB 2.044 39.910 38.000 -0.224 0.000 1.255 19 I HN 0.680 nan 8.210 nan 0.000 0.445 20 C N 3.906 123.085 119.300 -0.202 0.000 2.379 20 C HA 0.481 4.941 4.460 -0.000 0.000 0.323 20 C C -0.236 174.775 174.990 0.035 0.000 1.262 20 C CA -0.164 58.835 59.018 -0.032 0.000 1.581 20 C CB 1.128 28.927 27.740 0.098 0.000 2.221 20 C HN 0.887 nan 8.230 nan 0.000 0.497 21 Q N 3.151 123.001 119.800 0.083 0.000 2.278 21 Q HA 0.478 4.818 4.340 -0.000 0.000 0.257 21 Q C 0.799 176.913 176.000 0.191 0.000 0.928 21 Q CA 0.388 56.251 55.803 0.101 0.000 0.932 21 Q CB 1.602 30.366 28.738 0.044 0.000 1.221 21 Q HN 1.263 nan 8.270 nan 0.000 0.434 22 G N 2.231 111.152 108.800 0.201 0.000 2.171 22 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.238 22 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.238 22 G C 0.116 175.197 174.900 0.301 0.000 1.039 22 G CA 0.045 45.270 45.100 0.208 0.000 0.759 22 G HN 0.691 nan 8.290 nan 0.000 0.501 23 F N 2.017 122.040 119.950 0.121 0.000 2.091 23 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 23 F C 2.645 178.486 175.800 0.069 0.000 1.103 23 F CA 2.794 60.880 58.000 0.145 0.000 1.228 23 F CB -0.645 38.443 39.000 0.147 0.000 0.984 23 F HN 0.473 nan 8.300 nan 0.000 0.477 24 T N -1.723 112.718 114.554 -0.189 0.000 3.169 24 T HA 0.353 4.703 4.350 -0.000 0.000 0.250 24 T C 1.143 175.712 174.700 -0.217 0.000 1.111 24 T CA 0.179 61.927 62.100 -0.588 0.000 1.010 24 T CB -1.036 67.460 68.868 -0.620 0.000 0.984 24 T HN 0.302 nan 8.240 nan 0.000 0.537 25 G N 0.843 109.627 108.800 -0.028 0.000 2.616 25 G HA2 0.304 4.264 3.960 -0.000 0.000 0.268 25 G HA3 0.304 4.264 3.960 -0.000 0.000 0.268 25 G C 0.730 175.660 174.900 0.050 0.000 1.213 25 G CA -0.633 44.484 45.100 0.028 0.000 0.926 25 G HN 0.297 nan 8.290 nan 0.000 0.523 26 K N -0.691 119.740 120.400 0.052 0.000 2.032 26 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 26 K C 2.439 179.084 176.600 0.075 0.000 1.048 26 K CA 1.663 57.982 56.287 0.052 0.000 0.927 26 K CB -0.043 32.474 32.500 0.029 0.000 0.712 26 K HN 0.435 nan 8.250 nan 0.000 0.441 27 Q N -0.429 119.420 119.800 0.082 0.000 2.020 27 Q HA -0.034 4.306 4.340 -0.000 0.000 0.198 27 Q C 2.279 178.256 176.000 -0.038 0.000 0.974 27 Q CA 1.650 57.495 55.803 0.069 0.000 0.829 27 Q CB -0.857 27.948 28.738 0.110 0.000 0.894 27 Q HN 0.508 nan 8.270 nan 0.000 0.433 28 G N 0.690 109.525 108.800 0.057 0.000 2.529 28 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.219 28 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.219 28 G C 1.520 176.540 174.900 0.201 0.000 1.177 28 G CA 1.811 47.025 45.100 0.190 0.000 0.773 28 G HN 0.366 nan 8.290 nan 0.000 0.573 29 T N 0.589 115.248 114.554 0.175 0.000 2.652 29 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 29 T C 1.937 176.673 174.700 0.060 0.000 1.039 29 T CA 1.338 63.537 62.100 0.164 0.000 1.153 29 T CB -0.356 68.640 68.868 0.212 0.000 0.863 29 T HN 0.261 nan 8.240 nan 0.000 0.428 30 F N 1.794 121.688 119.950 -0.094 0.000 2.069 30 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 30 F C 2.444 178.087 175.800 -0.263 0.000 1.113 30 F CA 1.631 59.509 58.000 -0.204 0.000 1.214 30 F CB -0.364 38.452 39.000 -0.306 0.000 0.978 30 F HN 0.294 nan 8.300 nan 0.000 0.474 31 H N -0.978 118.032 119.070 -0.099 0.000 2.555 31 H HA 0.065 4.621 4.556 -0.000 0.000 0.269 31 H C 2.198 177.475 175.328 -0.084 0.000 0.988 31 H CA 1.004 56.951 56.048 -0.167 0.000 1.178 31 H CB 0.003 29.617 29.762 -0.246 0.000 1.373 31 H HN 0.308 nan 8.280 nan 0.000 0.588 32 S N 0.072 115.803 115.700 0.052 0.000 2.441 32 S HA -0.037 4.433 4.470 -0.000 0.000 0.224 32 S C 2.051 176.671 174.600 0.033 0.000 1.043 32 S CA 0.149 58.438 58.200 0.149 0.000 0.948 32 S CB 0.291 63.710 63.200 0.365 0.000 0.810 32 S HN 0.456 nan 8.310 nan 0.000 0.504 33 Q N 1.065 120.809 119.800 -0.094 0.000 2.124 33 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 33 Q C 2.128 178.045 176.000 -0.138 0.000 0.977 33 Q CA 1.152 56.873 55.803 -0.137 0.000 0.850 33 Q CB -0.146 28.463 28.738 -0.215 0.000 0.901 33 Q HN 0.613 nan 8.270 nan 0.000 0.429 34 Q N -0.400 119.268 119.800 -0.220 0.000 2.269 34 Q HA 0.054 4.394 4.340 -0.000 0.000 0.201 34 Q C 2.030 178.031 176.000 0.000 0.000 0.946 34 Q CA 0.803 56.515 55.803 -0.151 0.000 0.877 34 Q CB 0.003 28.572 28.738 -0.281 0.000 0.963 34 Q HN 0.292 nan 8.270 nan 0.000 0.472 35 A N 1.397 124.239 122.820 0.037 0.000 2.019 35 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 35 A C 2.075 179.729 177.584 0.116 0.000 1.164 35 A CA 0.914 53.016 52.037 0.108 0.000 0.644 35 A CB -0.500 18.580 19.000 0.133 0.000 0.805 35 A HN 0.227 nan 8.150 nan 0.000 0.449 36 L N -1.047 120.218 121.223 0.071 0.000 1.961 36 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 36 L C 2.429 179.333 176.870 0.057 0.000 1.075 36 L CA 1.631 56.504 54.840 0.056 0.000 0.749 36 L CB -0.811 41.265 42.059 0.029 0.000 0.890 36 L HN 0.370 nan 8.230 nan 0.000 0.433 37 E N -0.947 119.276 120.200 0.038 0.000 2.352 37 E HA -0.303 4.047 4.350 -0.000 0.000 0.203 37 E C 1.720 178.374 176.600 0.092 0.000 1.024 37 E CA 1.464 57.887 56.400 0.040 0.000 0.842 37 E CB -0.109 29.600 29.700 0.014 0.000 0.753 37 E HN 0.414 nan 8.360 nan 0.000 0.508 38 Y N -0.777 119.525 120.300 0.003 0.000 2.397 38 Y HA 0.135 4.685 4.550 -0.000 0.000 0.292 38 Y C 1.577 177.487 175.900 0.017 0.000 1.115 38 Y CA 1.316 59.427 58.100 0.017 0.000 1.208 38 Y CB 0.922 39.394 38.460 0.021 0.000 1.046 38 Y HN 0.004 nan 8.280 nan 0.000 0.552 39 G N -0.280 108.533 108.800 0.022 0.000 2.173 39 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.142 39 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.142 39 G C 0.097 175.017 174.900 0.033 0.000 1.019 39 G CA 0.026 45.103 45.100 -0.039 0.000 0.699 39 G HN 0.253 nan 8.290 nan 0.000 0.495 40 T N 1.854 116.475 114.554 0.111 0.000 2.918 40 T HA 0.304 4.654 4.350 -0.000 0.000 0.302 40 T C 0.491 175.228 174.700 0.062 0.000 1.045 40 T CA -0.001 62.163 62.100 0.107 0.000 1.114 40 T CB 0.574 69.522 68.868 0.133 0.000 0.965 40 T HN 0.189 nan 8.240 nan 0.000 0.540 41 N N 3.171 121.898 118.700 0.044 0.000 2.968 41 N HA 0.136 4.876 4.740 -0.000 0.000 0.271 41 N C -0.733 174.786 175.510 0.016 0.000 1.174 41 N CA -0.281 52.784 53.050 0.026 0.000 1.096 41 N CB 0.031 38.527 38.487 0.016 0.000 1.403 41 N HN 0.372 nan 8.380 nan 0.000 0.522 42 L N 2.621 123.858 121.223 0.024 0.000 2.342 42 L HA 0.083 4.423 4.340 -0.000 0.000 0.285 42 L C 1.248 178.113 176.870 -0.008 0.000 1.095 42 L CA -0.018 54.823 54.840 0.003 0.000 0.843 42 L CB 0.869 42.949 42.059 0.035 0.000 1.201 42 L HN 0.225 nan 8.230 nan 0.000 0.445 43 V N 2.276 122.166 119.914 -0.039 0.000 3.647 43 V HA 0.747 4.867 4.120 -0.000 0.000 0.279 43 V C 0.751 176.843 176.094 -0.003 0.000 1.314 43 V CA 0.698 62.989 62.300 -0.015 0.000 1.125 43 V CB -0.761 31.045 31.823 -0.028 0.000 0.907 43 V HN 0.876 nan 8.190 nan 0.000 0.434 44 G N -1.632 107.100 108.800 -0.115 0.000 2.327 44 G HA2 0.565 4.525 3.960 -0.000 0.000 0.291 44 G HA3 0.565 4.525 3.960 -0.000 0.000 0.291 44 G C -0.525 174.021 174.900 -0.589 0.000 1.290 44 G CA 0.083 45.099 45.100 -0.139 0.000 0.857 44 G HN 1.096 nan 8.290 nan 0.000 0.520 45 G N -1.857 106.602 108.800 -0.568 0.000 2.782 45 G HA2 1.020 4.980 3.960 -0.000 0.000 0.304 45 G HA3 1.020 4.980 3.960 -0.000 0.000 0.304 45 G C -0.523 174.410 174.900 0.054 0.000 1.315 45 G CA 0.979 45.692 45.100 -0.645 0.000 0.791 45 G HN 1.938 nan 8.290 nan 0.000 0.519 46 T N -3.316 111.348 114.554 0.184 0.000 2.883 46 T HA 0.814 5.164 4.350 -0.000 0.000 0.301 46 T C -0.901 173.923 174.700 0.207 0.000 1.158 46 T CA -0.740 61.487 62.100 0.212 0.000 1.007 46 T CB 2.152 71.088 68.868 0.114 0.000 1.186 46 T HN 0.963 nan 8.240 nan 0.000 0.499 47 T N 2.436 117.078 114.554 0.146 0.000 3.343 47 T HA 0.435 4.785 4.350 -0.000 0.000 0.383 47 T C -3.172 171.559 174.700 0.053 0.000 1.615 47 T CA -0.714 61.435 62.100 0.081 0.000 1.153 47 T CB 1.819 70.721 68.868 0.058 0.000 1.434 47 T HN 0.536 nan 8.240 nan 0.000 0.476 48 P HA 0.412 nan 4.420 nan 0.000 0.270 48 P C 0.838 178.139 177.300 0.001 0.000 1.242 48 P CA 0.836 63.941 63.100 0.009 0.000 0.768 48 P CB 0.352 32.044 31.700 -0.013 0.000 0.820 49 G N 2.974 111.779 108.800 0.009 0.000 2.144 49 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 49 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 49 G C 0.519 175.417 174.900 -0.002 0.000 0.988 49 G CA -0.291 44.809 45.100 -0.000 0.000 0.659 49 G HN 0.542 nan 8.290 nan 0.000 0.522 50 K N 0.193 120.598 120.400 0.008 0.000 2.564 50 K HA 0.319 4.639 4.320 -0.000 0.000 0.201 50 K C 1.206 177.803 176.600 -0.005 0.000 1.086 50 K CA -0.044 56.243 56.287 0.001 0.000 1.062 50 K CB 1.304 33.806 32.500 0.002 0.000 0.849 50 K HN 0.421 nan 8.250 nan 0.000 0.529 51 G N 0.349 109.146 108.800 -0.006 0.000 2.225 51 G HA2 0.260 4.220 3.960 -0.000 0.000 0.245 51 G HA3 0.260 4.220 3.960 -0.000 0.000 0.245 51 G C 0.985 175.821 174.900 -0.107 0.000 1.249 51 G CA 0.892 45.961 45.100 -0.051 0.000 0.919 51 G HN 0.369 nan 8.290 nan 0.000 0.486 52 G N 2.102 110.775 108.800 -0.211 0.000 2.349 52 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.213 52 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.213 52 G C 0.912 175.738 174.900 -0.123 0.000 1.044 52 G CA 0.440 45.432 45.100 -0.180 0.000 0.633 52 G HN 0.784 nan 8.290 nan 0.000 0.506 53 K N 1.498 121.856 120.400 -0.071 0.000 2.170 53 K HA 0.502 4.821 4.320 -0.000 0.000 0.241 53 K C 0.783 177.387 176.600 0.007 0.000 1.071 53 K CA 1.069 57.341 56.287 -0.024 0.000 0.822 53 K CB -0.276 32.220 32.500 -0.006 0.000 1.097 53 K HN 0.935 nan 8.250 nan 0.000 0.522 54 T N -1.980 112.602 114.554 0.048 0.000 2.909 54 T HA 0.473 4.823 4.350 -0.000 0.000 0.299 54 T C -1.239 173.550 174.700 0.149 0.000 1.073 54 T CA -0.826 61.337 62.100 0.105 0.000 0.999 54 T CB 1.659 70.568 68.868 0.067 0.000 1.098 54 T HN 0.611 nan 8.240 nan 0.000 0.477 55 H N 1.742 120.840 119.070 0.047 0.000 2.865 55 H HA 0.521 5.077 4.556 -0.000 0.000 0.362 55 H C 0.393 175.705 175.328 -0.026 0.000 1.114 55 H CA -1.291 54.685 56.048 -0.119 0.000 1.208 55 H CB 0.902 30.370 29.762 -0.490 0.000 1.727 55 H HN 0.887 nan 8.280 nan 0.000 0.534 56 L N 4.053 125.024 121.223 -0.420 0.000 3.839 56 L HA -0.282 4.058 4.340 -0.000 0.000 0.416 56 L C 1.109 177.957 176.870 -0.038 0.000 1.195 56 L CA 0.962 55.648 54.840 -0.257 0.000 0.946 56 L CB -1.763 40.133 42.059 -0.270 0.000 1.891 56 L HN 1.117 nan 8.230 nan 0.000 0.963 57 G N -0.837 107.962 108.800 -0.002 0.000 2.153 57 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.252 57 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.252 57 G C -0.010 174.943 174.900 0.088 0.000 0.994 57 G CA 0.669 45.791 45.100 0.036 0.000 0.698 57 G HN 0.375 nan 8.290 nan 0.000 0.521 58 L N 0.591 121.911 121.223 0.162 0.000 2.333 58 L HA 0.631 4.971 4.340 -0.000 0.000 0.263 58 L C -1.950 175.085 176.870 0.274 0.000 1.014 58 L CA -2.731 52.247 54.840 0.229 0.000 0.820 58 L CB 2.624 44.874 42.059 0.319 0.000 1.352 58 L HN -0.116 nan 8.230 nan 0.000 0.421 59 P HA 0.125 nan 4.420 nan 0.000 0.275 59 P C -1.172 176.303 177.300 0.292 0.000 1.228 59 P CA -0.213 62.972 63.100 0.141 0.000 0.786 59 P CB 1.512 33.243 31.700 0.051 0.000 0.927 60 V N 3.601 123.590 119.914 0.125 0.000 2.357 60 V HA 0.256 4.375 4.120 -0.000 0.000 0.281 60 V C 0.045 176.204 176.094 0.110 0.000 1.015 60 V CA -0.392 62.080 62.300 0.287 0.000 0.827 60 V CB -0.028 31.949 31.823 0.257 0.000 1.018 60 V HN 0.327 nan 8.190 nan 0.000 0.432 61 F N 2.069 122.063 119.950 0.074 0.000 2.368 61 F HA 0.461 4.988 4.527 -0.000 0.000 0.315 61 F C 1.646 177.469 175.800 0.038 0.000 1.145 61 F CA -0.837 57.188 58.000 0.041 0.000 1.095 61 F CB 0.519 39.530 39.000 0.018 0.000 1.286 61 F HN 0.288 nan 8.300 nan 0.000 0.530 62 N N -0.807 118.025 118.700 0.219 0.000 2.336 62 N HA -0.030 4.710 4.740 -0.000 0.000 0.177 62 N C 0.284 175.858 175.510 0.106 0.000 1.018 62 N CA 1.083 54.206 53.050 0.122 0.000 0.878 62 N CB 0.137 38.670 38.487 0.077 0.000 0.997 62 N HN 0.705 nan 8.380 nan 0.000 0.433 63 T N -2.612 112.012 114.554 0.117 0.000 2.908 63 T HA 0.397 4.746 4.350 -0.000 0.000 0.290 63 T C 1.381 176.097 174.700 0.027 0.000 1.034 63 T CA -0.766 61.371 62.100 0.062 0.000 1.010 63 T CB 2.167 71.062 68.868 0.046 0.000 1.068 63 T HN -0.250 nan 8.240 nan 0.000 0.481 64 V N 1.740 121.650 119.914 -0.007 0.000 2.490 64 V HA -0.118 4.002 4.120 -0.000 0.000 0.250 64 V C 2.814 178.861 176.094 -0.078 0.000 1.061 64 V CA 1.401 63.667 62.300 -0.057 0.000 1.064 64 V CB -0.774 31.023 31.823 -0.044 0.000 0.670 64 V HN 0.827 nan 8.190 nan 0.000 0.461 65 K N 0.439 120.817 120.400 -0.037 0.000 2.001 65 K HA -0.209 4.111 4.320 -0.000 0.000 0.214 65 K C 2.102 178.677 176.600 -0.041 0.000 1.050 65 K CA 1.920 58.188 56.287 -0.032 0.000 0.934 65 K CB -0.403 32.094 32.500 -0.005 0.000 0.718 65 K HN 0.639 nan 8.250 nan 0.000 0.443 66 E N 0.082 120.281 120.200 -0.003 0.000 2.005 66 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 66 E C 2.020 178.542 176.600 -0.130 0.000 1.010 66 E CA 1.206 57.633 56.400 0.044 0.000 0.825 66 E CB -0.307 29.516 29.700 0.205 0.000 0.769 66 E HN 0.324 nan 8.360 nan 0.000 0.456 67 A N 1.694 124.280 122.820 -0.391 0.000 1.969 67 A HA -0.379 3.941 4.320 -0.000 0.000 0.223 67 A C 2.082 179.265 177.584 -0.669 0.000 1.218 67 A CA 2.414 53.745 52.037 -1.178 0.000 0.667 67 A CB -0.694 17.823 19.000 -0.805 0.000 0.826 67 A HN 0.167 nan 8.150 nan 0.000 0.472 68 K N -0.672 119.527 120.400 -0.335 0.000 2.044 68 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 68 K C 1.833 178.344 176.600 -0.149 0.000 1.049 68 K CA 1.408 57.566 56.287 -0.215 0.000 0.945 68 K CB -0.165 32.249 32.500 -0.143 0.000 0.724 68 K HN 0.609 nan 8.250 nan 0.000 0.440 69 E N 0.179 120.317 120.200 -0.104 0.000 2.409 69 E HA -0.136 4.214 4.350 -0.000 0.000 0.198 69 E C 1.683 178.272 176.600 -0.019 0.000 1.024 69 E CA 0.749 57.121 56.400 -0.045 0.000 0.861 69 E CB 0.267 29.958 29.700 -0.015 0.000 0.788 69 E HN 0.387 nan 8.360 nan 0.000 0.521 70 Q N -0.893 118.885 119.800 -0.037 0.000 2.350 70 Q HA 0.029 4.369 4.340 -0.000 0.000 0.225 70 Q C 1.658 177.681 176.000 0.038 0.000 0.878 70 Q CA 1.183 57.030 55.803 0.073 0.000 0.935 70 Q CB 1.058 30.005 28.738 0.348 0.000 1.099 70 Q HN 0.291 nan 8.270 nan 0.000 0.527 71 T N -4.714 109.781 114.554 -0.098 0.000 2.958 71 T HA 0.271 4.621 4.350 -0.000 0.000 0.256 71 T C 1.309 175.966 174.700 -0.071 0.000 0.983 71 T CA 0.599 62.653 62.100 -0.076 0.000 0.924 71 T CB 0.764 69.532 68.868 -0.166 0.000 1.136 71 T HN 0.272 nan 8.240 nan 0.000 0.506 72 G N 2.031 110.778 108.800 -0.088 0.000 2.198 72 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.260 72 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.260 72 G C 0.308 175.160 174.900 -0.079 0.000 1.025 72 G CA 0.032 45.091 45.100 -0.068 0.000 0.769 72 G HN 1.302 nan 8.290 nan 0.000 0.507 73 A N 0.114 122.867 122.820 -0.113 0.000 2.520 73 A HA 0.603 4.923 4.320 -0.000 0.000 0.245 73 A C 1.540 179.063 177.584 -0.102 0.000 1.072 73 A CA 1.415 53.387 52.037 -0.110 0.000 0.761 73 A CB 0.241 19.152 19.000 -0.148 0.000 1.004 73 A HN 1.614 nan 8.150 nan 0.000 0.499 74 T N -0.865 113.637 114.554 -0.087 0.000 3.105 74 T HA 0.567 4.917 4.350 -0.000 0.000 0.253 74 T C 0.305 174.936 174.700 -0.115 0.000 1.047 74 T CA 0.501 62.539 62.100 -0.103 0.000 0.944 74 T CB -0.266 68.556 68.868 -0.077 0.000 1.016 74 T HN 1.691 nan 8.240 nan 0.000 0.544 75 A N 0.318 123.080 122.820 -0.096 0.000 2.612 75 A HA 0.801 5.121 4.320 -0.000 0.000 0.293 75 A C -0.817 176.714 177.584 -0.088 0.000 1.075 75 A CA -0.736 51.249 52.037 -0.086 0.000 0.680 75 A CB 1.621 20.586 19.000 -0.057 0.000 1.279 75 A HN 0.360 nan 8.150 nan 0.000 0.411 76 S N -0.282 115.368 115.700 -0.083 0.000 2.540 76 S HA 0.707 5.177 4.470 -0.000 0.000 0.275 76 S C -1.730 172.814 174.600 -0.093 0.000 1.123 76 S CA -0.346 57.802 58.200 -0.086 0.000 0.907 76 S CB 1.641 64.790 63.200 -0.085 0.000 1.081 76 S HN 1.994 nan 8.310 nan 0.000 0.476 77 V N 5.292 125.142 119.914 -0.106 0.000 2.680 77 V HA 0.712 4.832 4.120 -0.000 0.000 0.309 77 V C -1.258 174.682 176.094 -0.256 0.000 1.052 77 V CA -0.846 61.332 62.300 -0.204 0.000 0.908 77 V CB 1.690 33.383 31.823 -0.218 0.000 1.001 77 V HN 0.902 nan 8.190 nan 0.000 0.431 78 I N 6.269 126.618 120.570 -0.368 0.000 2.418 78 I HA 0.403 4.573 4.170 -0.000 0.000 0.287 78 I C -0.842 175.063 176.117 -0.353 0.000 1.008 78 I CA -0.252 60.900 61.300 -0.247 0.000 1.104 78 I CB 1.834 39.774 38.000 -0.100 0.000 1.264 78 I HN 0.654 nan 8.210 nan 0.000 0.438 79 Y N 3.937 124.288 120.300 0.085 0.000 2.426 79 Y HA 0.240 4.790 4.550 -0.000 0.000 0.249 79 Y C 1.011 176.975 175.900 0.107 0.000 1.103 79 Y CA -0.325 57.831 58.100 0.093 0.000 1.256 79 Y CB 0.242 38.784 38.460 0.137 0.000 1.208 79 Y HN 0.228 nan 8.280 nan 0.000 0.519 80 V N 3.219 123.274 119.914 0.235 0.000 3.103 80 V HA -0.174 3.946 4.120 -0.000 0.000 0.292 80 V C -1.886 174.336 176.094 0.213 0.000 1.269 80 V CA -0.714 61.717 62.300 0.219 0.000 1.370 80 V CB -0.021 31.923 31.823 0.202 0.000 0.945 80 V HN 0.048 nan 8.190 nan 0.000 0.521 81 P HA 0.164 nan 4.420 nan 0.000 0.272 81 P C -1.994 175.350 177.300 0.073 0.000 1.240 81 P CA -1.141 62.072 63.100 0.190 0.000 0.791 81 P CB 0.086 31.946 31.700 0.266 0.000 0.978 82 P HA -0.163 nan 4.420 nan 0.000 0.216 82 P C -1.312 175.850 177.300 -0.231 0.000 1.157 82 P CA 2.591 65.635 63.100 -0.092 0.000 0.880 82 P CB -1.712 29.942 31.700 -0.078 0.000 0.791 83 P HA -0.025 nan 4.420 nan 0.000 0.239 83 P C 0.037 176.759 177.300 -0.963 0.000 1.184 83 P CA 1.138 63.755 63.100 -0.805 0.000 0.760 83 P CB -0.466 30.582 31.700 -1.087 0.000 0.884 84 F N -3.405 116.553 119.950 0.013 0.000 2.915 84 F HA 0.419 4.946 4.527 -0.000 0.000 0.347 84 F C 1.901 177.708 175.800 0.012 0.000 1.104 84 F CA -0.384 57.624 58.000 0.014 0.000 1.126 84 F CB -0.940 38.073 39.000 0.022 0.000 1.145 84 F HN -0.207 nan 8.300 nan 0.000 0.541 85 A N 0.723 123.605 122.820 0.103 0.000 1.930 85 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 85 A C 2.429 180.038 177.584 0.042 0.000 1.175 85 A CA 1.796 53.875 52.037 0.070 0.000 0.627 85 A CB -0.951 18.067 19.000 0.031 0.000 0.815 85 A HN 0.256 nan 8.150 nan 0.000 0.443 86 A N 0.220 123.051 122.820 0.020 0.000 1.859 86 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 86 A C 2.563 180.162 177.584 0.026 0.000 1.198 86 A CA 2.585 54.626 52.037 0.007 0.000 0.629 86 A CB -1.276 17.715 19.000 -0.014 0.000 0.830 86 A HN 1.141 nan 8.150 nan 0.000 0.446 87 A N -0.251 122.601 122.820 0.054 0.000 1.883 87 A HA 0.075 4.395 4.320 -0.000 0.000 0.217 87 A C 2.555 180.169 177.584 0.051 0.000 1.186 87 A CA 2.600 54.673 52.037 0.060 0.000 0.624 87 A CB -1.252 17.808 19.000 0.099 0.000 0.822 87 A HN 1.305 nan 8.150 nan 0.000 0.444 88 A N -0.208 122.652 122.820 0.066 0.000 1.986 88 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 88 A C 2.114 179.710 177.584 0.020 0.000 1.171 88 A CA 1.770 53.836 52.037 0.047 0.000 0.640 88 A CB -0.657 18.380 19.000 0.061 0.000 0.811 88 A HN 0.566 nan 8.150 nan 0.000 0.451 89 I N -0.644 119.935 120.570 0.014 0.000 2.233 89 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 89 I C 2.106 178.225 176.117 0.002 0.000 1.093 89 I CA 1.636 62.937 61.300 0.001 0.000 1.380 89 I CB -0.658 37.340 38.000 -0.003 0.000 1.067 89 I HN 0.365 nan 8.210 nan 0.000 0.413 90 N N 0.717 119.420 118.700 0.006 0.000 2.205 90 N HA -0.233 4.507 4.740 -0.000 0.000 0.186 90 N C 1.771 177.285 175.510 0.006 0.000 1.015 90 N CA 1.022 54.076 53.050 0.006 0.000 0.862 90 N CB -0.134 38.358 38.487 0.008 0.000 0.986 90 N HN 0.363 nan 8.380 nan 0.000 0.429 91 E N 0.362 120.567 120.200 0.008 0.000 2.110 91 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 91 E C 1.850 178.447 176.600 -0.005 0.000 0.988 91 E CA 0.934 57.337 56.400 0.006 0.000 0.804 91 E CB -0.001 29.706 29.700 0.011 0.000 0.745 91 E HN 0.455 nan 8.360 nan 0.000 0.458 92 A N 0.812 123.626 122.820 -0.009 0.000 1.929 92 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 92 A C 2.083 179.657 177.584 -0.017 0.000 1.176 92 A CA 0.813 52.837 52.037 -0.022 0.000 0.628 92 A CB -0.439 18.544 19.000 -0.027 0.000 0.816 92 A HN 0.258 nan 8.150 nan 0.000 0.444 93 I N 0.129 120.697 120.570 -0.004 0.000 2.179 93 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 93 I C 1.845 177.964 176.117 0.003 0.000 1.088 93 I CA 1.522 62.825 61.300 0.006 0.000 1.357 93 I CB -0.607 37.400 38.000 0.012 0.000 1.051 93 I HN 0.290 nan 8.210 nan 0.000 0.409 94 D N 1.509 121.909 120.400 0.001 0.000 2.097 94 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 94 D C 2.117 178.413 176.300 -0.006 0.000 0.989 94 D CA 1.708 55.709 54.000 0.001 0.000 0.827 94 D CB -0.133 40.668 40.800 0.002 0.000 0.966 94 D HN 0.359 nan 8.370 nan 0.000 0.456 95 A N 0.647 123.458 122.820 -0.014 0.000 2.248 95 A HA -0.104 4.215 4.320 -0.000 0.000 0.210 95 A C 0.281 177.845 177.584 -0.033 0.000 1.174 95 A CA 0.329 52.351 52.037 -0.026 0.000 0.750 95 A CB -0.614 18.363 19.000 -0.037 0.000 0.780 95 A HN 0.298 nan 8.150 nan 0.000 0.478 96 E N -0.848 119.338 120.200 -0.025 0.000 2.222 96 E HA -0.148 4.202 4.350 -0.000 0.000 0.189 96 E C -0.812 175.751 176.600 -0.061 0.000 1.415 96 E CA 0.377 56.760 56.400 -0.029 0.000 0.689 96 E CB -1.899 27.789 29.700 -0.019 0.000 1.107 96 E HN 0.279 nan 8.360 nan 0.000 0.350 97 V N 1.164 121.035 119.914 -0.071 0.000 2.408 97 V HA 0.050 4.170 4.120 -0.000 0.000 0.267 97 V C -0.998 175.003 176.094 -0.155 0.000 1.047 97 V CA -1.209 61.027 62.300 -0.107 0.000 0.937 97 V CB 1.128 32.895 31.823 -0.093 0.000 0.999 97 V HN 0.177 nan 8.190 nan 0.000 0.472 98 P HA -0.160 nan 4.420 nan 0.000 0.219 98 P C -0.059 177.016 177.300 -0.375 0.000 1.151 98 P CA 1.268 64.019 63.100 -0.582 0.000 0.850 98 P CB 0.193 31.414 31.700 -0.799 0.000 0.784 99 L N -1.755 119.352 121.223 -0.194 0.000 2.436 99 L HA 0.468 4.807 4.340 -0.000 0.000 0.268 99 L C -1.374 175.458 176.870 -0.064 0.000 0.974 99 L CA -0.776 54.013 54.840 -0.085 0.000 0.826 99 L CB 2.420 44.447 42.059 -0.054 0.000 1.291 99 L HN -0.454 nan 8.230 nan 0.000 0.406 100 V N 5.114 125.005 119.914 -0.038 0.000 2.577 100 V HA 0.608 4.727 4.120 -0.000 0.000 0.303 100 V C -0.896 175.169 176.094 -0.047 0.000 1.042 100 V CA -0.683 61.591 62.300 -0.044 0.000 0.872 100 V CB 2.082 33.890 31.823 -0.025 0.000 0.998 100 V HN 0.469 nan 8.190 nan 0.000 0.423 101 V N 3.615 123.482 119.914 -0.078 0.000 2.407 101 V HA 0.375 4.495 4.120 -0.000 0.000 0.291 101 V C -0.155 175.860 176.094 -0.132 0.000 1.018 101 V CA -0.501 61.742 62.300 -0.094 0.000 0.842 101 V CB 1.617 33.376 31.823 -0.105 0.000 0.996 101 V HN 0.981 nan 8.190 nan 0.000 0.426 102 C N 6.411 125.650 119.300 -0.102 0.000 2.295 102 C HA 0.528 4.988 4.460 -0.000 0.000 0.331 102 C C 1.480 176.404 174.990 -0.109 0.000 1.280 102 C CA -0.405 58.548 59.018 -0.108 0.000 1.746 102 C CB -0.118 27.587 27.740 -0.059 0.000 2.328 102 C HN 0.830 nan 8.230 nan 0.000 0.521 103 I N 2.987 123.469 120.570 -0.147 0.000 2.556 103 I HA 0.021 4.191 4.170 -0.000 0.000 0.251 103 I C 1.659 177.770 176.117 -0.010 0.000 1.105 103 I CA 0.808 62.058 61.300 -0.083 0.000 1.436 103 I CB -1.534 36.410 38.000 -0.093 0.000 1.139 103 I HN 0.632 nan 8.210 nan 0.000 0.438 104 T N 3.845 118.404 114.554 0.008 0.000 2.657 104 T HA -0.168 4.181 4.350 -0.000 0.000 0.245 104 T C 0.428 175.143 174.700 0.025 0.000 1.021 104 T CA 0.686 62.810 62.100 0.041 0.000 1.155 104 T CB -0.074 68.819 68.868 0.042 0.000 1.022 104 T HN 0.303 nan 8.240 nan 0.000 0.477 105 E N 1.484 121.707 120.200 0.038 0.000 2.204 105 E HA 0.482 4.832 4.350 -0.000 0.000 0.276 105 E C 0.940 177.553 176.600 0.022 0.000 0.974 105 E CA -0.160 56.259 56.400 0.032 0.000 0.815 105 E CB 0.695 30.425 29.700 0.050 0.000 1.119 105 E HN 0.833 nan 8.360 nan 0.000 0.393 106 G N 4.026 112.833 108.800 0.013 0.000 2.168 106 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.197 106 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.197 106 G C 0.120 175.006 174.900 -0.023 0.000 0.997 106 G CA -0.158 44.941 45.100 -0.002 0.000 0.658 106 G HN 0.531 nan 8.290 nan 0.000 0.513 107 I N 2.229 122.787 120.570 -0.021 0.000 2.556 107 I HA 0.220 4.390 4.170 -0.000 0.000 0.284 107 I C -1.517 174.578 176.117 -0.037 0.000 1.114 107 I CA -1.764 59.514 61.300 -0.037 0.000 1.418 107 I CB 0.729 38.712 38.000 -0.028 0.000 1.394 107 I HN -0.105 nan 8.210 nan 0.000 0.552 108 P HA -0.035 nan 4.420 nan 0.000 0.264 108 P C 0.219 177.480 177.300 -0.065 0.000 1.183 108 P CA 0.140 63.206 63.100 -0.057 0.000 0.763 108 P CB 0.488 32.146 31.700 -0.070 0.000 0.807 109 Q N 1.949 121.711 119.800 -0.063 0.000 2.030 109 Q HA -0.302 4.038 4.340 -0.000 0.000 0.204 109 Q C 2.043 177.898 176.000 -0.243 0.000 0.986 109 Q CA 1.742 57.477 55.803 -0.114 0.000 0.843 109 Q CB -0.278 28.414 28.738 -0.077 0.000 0.904 109 Q HN 0.592 nan 8.270 nan 0.000 0.420 110 Q N 0.762 120.436 119.800 -0.211 0.000 2.156 110 Q HA -0.268 4.072 4.340 -0.000 0.000 0.211 110 Q C 1.225 177.117 176.000 -0.181 0.000 0.995 110 Q CA 1.996 57.670 55.803 -0.215 0.000 0.877 110 Q CB -0.005 28.647 28.738 -0.144 0.000 0.920 110 Q HN 0.326 nan 8.270 nan 0.000 0.416 111 D N -0.244 120.078 120.400 -0.131 0.000 2.104 111 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 111 D C 1.807 178.048 176.300 -0.098 0.000 0.994 111 D CA 1.132 55.074 54.000 -0.097 0.000 0.830 111 D CB -0.152 40.604 40.800 -0.073 0.000 0.959 111 D HN 0.310 nan 8.370 nan 0.000 0.452 112 M N 0.300 119.835 119.600 -0.108 0.000 2.213 112 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 112 M C 2.184 178.417 176.300 -0.111 0.000 1.062 112 M CA 0.504 55.758 55.300 -0.076 0.000 1.105 112 M CB -0.676 31.915 32.600 -0.014 0.000 1.385 112 M HN -0.105 nan 8.290 nan 0.000 0.417 113 V N -0.189 119.580 119.914 -0.242 0.000 2.358 113 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 113 V C 2.369 178.405 176.094 -0.098 0.000 1.047 113 V CA 1.543 63.698 62.300 -0.241 0.000 1.035 113 V CB -0.461 31.130 31.823 -0.386 0.000 0.658 113 V HN 0.438 nan 8.190 nan 0.000 0.452 114 R N -0.711 119.729 120.500 -0.101 0.000 2.092 114 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 114 R C 2.195 178.490 176.300 -0.009 0.000 1.119 114 R CA 1.214 57.279 56.100 -0.059 0.000 0.970 114 R CB -0.520 29.731 30.300 -0.082 0.000 0.864 114 R HN 0.374 nan 8.270 nan 0.000 0.440 115 V N 1.550 121.445 119.914 -0.031 0.000 2.358 115 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 115 V C 2.214 178.283 176.094 -0.041 0.000 1.047 115 V CA 1.572 63.856 62.300 -0.026 0.000 1.035 115 V CB -0.335 31.470 31.823 -0.031 0.000 0.658 115 V HN 0.213 nan 8.190 nan 0.000 0.452 116 K N -0.782 119.592 120.400 -0.043 0.000 2.152 116 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 116 K C 2.110 178.658 176.600 -0.087 0.000 1.048 116 K CA 1.316 57.552 56.287 -0.086 0.000 0.933 116 K CB -0.555 31.931 32.500 -0.023 0.000 0.721 116 K HN 0.604 nan 8.250 nan 0.000 0.447 117 H N 1.046 120.056 119.070 -0.100 0.000 2.299 117 H HA -0.095 4.461 4.556 -0.000 0.000 0.302 117 H C 2.257 177.534 175.328 -0.085 0.000 1.078 117 H CA 1.926 57.924 56.048 -0.083 0.000 1.323 117 H CB 0.311 30.034 29.762 -0.066 0.000 1.381 117 H HN -0.008 nan 8.280 nan 0.000 0.498 118 R N 0.864 121.411 120.500 0.078 0.000 2.097 118 R HA -0.144 4.195 4.340 -0.000 0.000 0.236 118 R C 2.585 178.842 176.300 -0.072 0.000 1.135 118 R CA 1.716 57.830 56.100 0.024 0.000 0.934 118 R CB -1.273 29.042 30.300 0.025 0.000 0.846 118 R HN 0.327 nan 8.270 nan 0.000 0.431 119 L N 0.621 121.772 121.223 -0.120 0.000 1.978 119 L HA -0.180 4.160 4.340 -0.000 0.000 0.218 119 L C 2.157 178.827 176.870 -0.333 0.000 1.075 119 L CA 1.991 56.699 54.840 -0.222 0.000 0.767 119 L CB -0.698 41.160 42.059 -0.335 0.000 0.890 119 L HN 0.380 nan 8.230 nan 0.000 0.434 120 L N -1.090 119.892 121.223 -0.401 0.000 2.353 120 L HA -0.164 4.176 4.340 -0.000 0.000 0.220 120 L C 1.417 178.208 176.870 -0.131 0.000 1.133 120 L CA 0.715 55.363 54.840 -0.319 0.000 0.798 120 L CB -0.570 41.328 42.059 -0.268 0.000 0.922 120 L HN 0.242 nan 8.230 nan 0.000 0.445 121 R N 0.793 121.216 120.500 -0.129 0.000 3.179 121 R HA 0.141 4.481 4.340 -0.000 0.000 0.317 121 R C -0.594 175.699 176.300 -0.013 0.000 1.331 121 R CA -0.119 55.937 56.100 -0.073 0.000 1.184 121 R CB 0.221 30.455 30.300 -0.110 0.000 1.408 121 R HN 0.384 nan 8.270 nan 0.000 0.598 122 Q N -3.167 116.655 119.800 0.036 0.000 2.702 122 Q HA 0.414 4.754 4.340 -0.000 0.000 0.289 122 Q C -0.288 175.798 176.000 0.143 0.000 0.923 122 Q CA -0.836 55.009 55.803 0.070 0.000 0.787 122 Q CB 0.737 29.507 28.738 0.054 0.000 1.476 122 Q HN 0.003 nan 8.270 nan 0.000 0.402 123 G N -0.123 108.742 108.800 0.109 0.000 3.528 123 G HA2 0.117 4.076 3.960 -0.000 0.000 0.266 123 G HA3 0.117 4.076 3.960 -0.000 0.000 0.266 123 G C 0.317 175.282 174.900 0.108 0.000 1.004 123 G CA -0.300 44.862 45.100 0.103 0.000 0.853 123 G HN 0.283 nan 8.290 nan 0.000 0.501 124 K N 0.609 121.071 120.400 0.103 0.000 2.076 124 K HA 0.062 4.382 4.320 -0.000 0.000 0.204 124 K C 0.547 177.198 176.600 0.085 0.000 1.051 124 K CA 0.748 57.090 56.287 0.092 0.000 0.949 124 K CB -0.186 32.341 32.500 0.044 0.000 0.726 124 K HN 0.164 nan 8.250 nan 0.000 0.443 125 T N 1.838 116.453 114.554 0.101 0.000 2.824 125 T HA 0.346 4.696 4.350 -0.000 0.000 0.280 125 T C -0.423 174.385 174.700 0.179 0.000 0.995 125 T CA -0.655 61.500 62.100 0.091 0.000 1.009 125 T CB 1.813 70.720 68.868 0.065 0.000 0.955 125 T HN -0.042 nan 8.240 nan 0.000 0.452 126 R N 2.943 123.515 120.500 0.121 0.000 2.393 126 R HA 0.642 4.982 4.340 -0.000 0.000 0.315 126 R C -1.571 174.789 176.300 0.100 0.000 0.952 126 R CA -0.934 55.208 56.100 0.071 0.000 0.842 126 R CB 0.295 30.592 30.300 -0.005 0.000 1.163 126 R HN 0.493 nan 8.270 nan 0.000 0.450 127 L N 5.228 126.564 121.223 0.189 0.000 2.325 127 L HA 0.648 4.988 4.340 -0.000 0.000 0.278 127 L C -1.143 175.760 176.870 0.055 0.000 1.023 127 L CA -0.433 54.468 54.840 0.102 0.000 0.811 127 L CB 1.216 43.334 42.059 0.098 0.000 1.249 127 L HN 0.757 nan 8.230 nan 0.000 0.431 128 I N 5.153 125.723 120.570 -0.000 0.000 2.433 128 I HA 0.768 4.938 4.170 -0.000 0.000 0.292 128 I C 0.601 176.692 176.117 -0.043 0.000 1.001 128 I CA -0.136 61.145 61.300 -0.032 0.000 1.119 128 I CB 1.311 39.283 38.000 -0.047 0.000 1.289 128 I HN 0.920 nan 8.210 nan 0.000 0.438 129 G N 7.346 116.113 108.800 -0.055 0.000 2.500 129 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.209 129 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.209 129 G C -3.106 171.770 174.900 -0.041 0.000 1.283 129 G CA -0.852 44.213 45.100 -0.058 0.000 0.960 129 G HN 0.437 nan 8.290 nan 0.000 0.528 130 P HA 0.262 nan 4.420 nan 0.000 0.302 130 P C 0.339 177.611 177.300 -0.048 0.000 1.301 130 P CA 0.605 63.684 63.100 -0.036 0.000 0.745 130 P CB 0.204 31.892 31.700 -0.020 0.000 1.331 131 N N -2.180 116.500 118.700 -0.034 0.000 2.696 131 N HA -0.170 4.570 4.740 -0.000 0.000 0.256 131 N C -0.864 174.611 175.510 -0.058 0.000 1.031 131 N CA 0.639 53.670 53.050 -0.032 0.000 0.730 131 N CB -1.740 36.724 38.487 -0.038 0.000 0.894 131 N HN 0.755 nan 8.380 nan 0.000 0.544 132 C N -1.625 117.651 119.300 -0.040 0.000 3.171 132 C HA 0.783 5.243 4.460 -0.000 0.000 0.308 132 C C -1.391 173.601 174.990 0.003 0.000 1.334 132 C CA -0.949 58.046 59.018 -0.038 0.000 1.473 132 C CB 1.650 29.354 27.740 -0.060 0.000 1.866 132 C HN 0.264 nan 8.230 nan 0.000 0.465 133 P HA 0.287 nan 4.420 nan 0.000 0.224 133 P C 0.806 178.138 177.300 0.053 0.000 1.157 133 P CA 2.122 65.278 63.100 0.093 0.000 0.799 133 P CB 0.308 32.113 31.700 0.176 0.000 0.809 134 G N -0.888 107.922 108.800 0.016 0.000 2.342 134 G HA2 0.026 3.986 3.960 -0.000 0.000 0.220 134 G HA3 0.026 3.986 3.960 -0.000 0.000 0.220 134 G C -1.607 173.288 174.900 -0.008 0.000 1.243 134 G CA -0.219 44.873 45.100 -0.015 0.000 1.083 134 G HN 0.304 nan 8.290 nan 0.000 0.500 135 V N 0.237 120.136 119.914 -0.025 0.000 2.876 135 V HA 0.901 5.021 4.120 -0.000 0.000 0.312 135 V C -0.740 175.324 176.094 -0.051 0.000 1.085 135 V CA -0.552 61.731 62.300 -0.028 0.000 0.945 135 V CB 1.688 33.491 31.823 -0.033 0.000 1.017 135 V HN 1.254 nan 8.190 nan 0.000 0.428 136 I N 4.370 124.903 120.570 -0.062 0.000 2.752 136 I HA 0.500 4.670 4.170 -0.000 0.000 0.295 136 I C -1.420 174.677 176.117 -0.034 0.000 1.219 136 I CA -0.623 60.618 61.300 -0.100 0.000 1.030 136 I CB 2.272 40.084 38.000 -0.314 0.000 1.259 136 I HN 0.712 nan 8.210 nan 0.000 0.423 137 N N 8.163 126.883 118.700 0.032 0.000 2.800 137 N HA 0.409 5.149 4.740 -0.000 0.000 0.240 137 N C -2.719 172.874 175.510 0.138 0.000 1.096 137 N CA -1.949 51.160 53.050 0.098 0.000 0.877 137 N CB 1.052 39.631 38.487 0.154 0.000 1.138 137 N HN 0.162 nan 8.380 nan 0.000 0.509 138 P HA -0.053 nan 4.420 nan 0.000 0.258 138 P C 0.881 178.286 177.300 0.174 0.000 1.136 138 P CA 1.305 64.526 63.100 0.202 0.000 0.761 138 P CB 0.178 31.993 31.700 0.191 0.000 0.724 139 G N 3.287 112.188 108.800 0.169 0.000 2.417 139 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.233 139 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.233 139 G C 0.981 175.878 174.900 -0.005 0.000 1.103 139 G CA 0.422 45.528 45.100 0.010 0.000 0.647 139 G HN 0.552 nan 8.290 nan 0.000 0.512 140 E N -1.298 118.949 120.200 0.079 0.000 2.330 140 E HA 0.415 4.765 4.350 -0.000 0.000 0.200 140 E C 0.536 177.196 176.600 0.099 0.000 0.922 140 E CA 0.665 57.108 56.400 0.070 0.000 0.935 140 E CB 1.157 30.909 29.700 0.086 0.000 0.917 140 E HN 0.518 nan 8.360 nan 0.000 0.491 141 C N 0.969 120.364 119.300 0.158 0.000 3.241 141 C HA 0.425 4.885 4.460 -0.000 0.000 0.348 141 C C -1.974 173.112 174.990 0.160 0.000 1.180 141 C CA -0.766 58.344 59.018 0.153 0.000 1.273 141 C CB 1.294 29.096 27.740 0.104 0.000 1.620 141 C HN 0.227 nan 8.230 nan 0.000 0.510 142 K N 5.641 126.122 120.400 0.136 0.000 2.668 142 K HA 0.639 4.959 4.320 -0.000 0.000 0.246 142 K C -1.798 174.814 176.600 0.019 0.000 0.976 142 K CA -0.419 55.875 56.287 0.012 0.000 0.902 142 K CB 0.799 33.215 32.500 -0.140 0.000 1.172 142 K HN 0.753 nan 8.250 nan 0.000 0.452 143 I N 4.377 124.945 120.570 -0.003 0.000 2.382 143 I HA 0.573 4.742 4.170 -0.000 0.000 0.285 143 I C 0.329 176.443 176.117 -0.005 0.000 1.007 143 I CA -0.249 61.056 61.300 0.008 0.000 1.142 143 I CB 1.500 39.494 38.000 -0.011 0.000 1.289 143 I HN 1.010 nan 8.210 nan 0.000 0.453 144 G N 5.905 114.731 108.800 0.045 0.000 2.302 144 G HA2 0.021 3.981 3.960 -0.000 0.000 0.276 144 G HA3 0.021 3.981 3.960 -0.000 0.000 0.276 144 G C -0.390 174.561 174.900 0.086 0.000 1.316 144 G CA -0.423 44.701 45.100 0.041 0.000 0.988 144 G HN 0.691 nan 8.290 nan 0.000 0.479 145 I N -1.284 119.316 120.570 0.051 0.000 3.762 145 I HA 0.510 4.680 4.170 -0.000 0.000 0.333 145 I C 0.770 176.972 176.117 0.141 0.000 1.566 145 I CA -0.671 60.666 61.300 0.062 0.000 1.129 145 I CB 0.441 38.406 38.000 -0.058 0.000 1.218 145 I HN 0.570 nan 8.210 nan 0.000 0.456 146 M N 1.915 121.542 119.600 0.046 0.000 2.288 146 M HA 0.576 5.056 4.480 -0.000 0.000 0.334 146 M C -2.682 173.504 176.300 -0.189 0.000 1.150 146 M CA -2.214 53.024 55.300 -0.103 0.000 1.118 146 M CB -0.063 32.489 32.600 -0.080 0.000 1.501 146 M HN -0.094 nan 8.290 nan 0.000 0.462 147 P HA 0.151 nan 4.420 nan 0.000 0.268 147 P C 0.923 178.113 177.300 -0.183 0.000 1.485 147 P CA 0.135 63.139 63.100 -0.161 0.000 1.102 147 P CB -0.252 31.324 31.700 -0.207 0.000 1.501 148 G N 3.667 112.310 108.800 -0.262 0.000 2.503 148 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.221 148 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.221 148 G C 1.271 176.193 174.900 0.037 0.000 1.131 148 G CA 1.239 46.020 45.100 -0.531 0.000 0.756 148 G HN 0.648 nan 8.290 nan 0.000 0.572 149 H N 0.535 119.706 119.070 0.168 0.000 2.456 149 H HA 0.014 4.570 4.556 -0.000 0.000 0.296 149 H C 2.266 177.694 175.328 0.167 0.000 1.079 149 H CA 1.206 57.389 56.048 0.224 0.000 1.322 149 H CB -0.535 29.313 29.762 0.144 0.000 1.388 149 H HN 0.505 nan 8.280 nan 0.000 0.538 150 I N -1.376 118.826 120.570 -0.612 0.000 3.001 150 I HA 0.058 4.228 4.170 -0.000 0.000 0.268 150 I C -0.036 175.960 176.117 -0.201 0.000 1.267 150 I CA 0.208 61.279 61.300 -0.382 0.000 1.472 150 I CB -0.426 37.297 38.000 -0.462 0.000 1.089 150 I HN 0.123 nan 8.210 nan 0.000 0.468 151 H N 2.280 121.297 119.070 -0.088 0.000 2.505 151 H HA 0.578 5.134 4.556 -0.000 0.000 0.355 151 H C -0.381 174.981 175.328 0.056 0.000 1.179 151 H CA -0.498 55.548 56.048 -0.004 0.000 1.343 151 H CB 0.940 30.707 29.762 0.009 0.000 1.501 151 H HN 0.095 nan 8.280 nan 0.000 0.569 152 K N 2.085 122.582 120.400 0.162 0.000 2.581 152 K HA 0.230 4.550 4.320 -0.000 0.000 0.249 152 K C -0.963 175.699 176.600 0.103 0.000 0.966 152 K CA -1.022 55.333 56.287 0.114 0.000 0.811 152 K CB 1.338 33.872 32.500 0.057 0.000 1.223 152 K HN 0.402 nan 8.250 nan 0.000 0.438 153 K N 1.995 122.459 120.400 0.107 0.000 2.586 153 K HA 0.146 4.466 4.320 -0.000 0.000 0.280 153 K C 0.036 176.679 176.600 0.071 0.000 0.972 153 K CA 1.561 57.906 56.287 0.096 0.000 1.040 153 K CB 0.376 32.928 32.500 0.087 0.000 0.870 153 K HN 0.817 nan 8.250 nan 0.000 0.497 154 G N 2.859 111.701 108.800 0.071 0.000 2.562 154 G HA2 0.198 4.158 3.960 -0.000 0.000 0.190 154 G HA3 0.198 4.158 3.960 -0.000 0.000 0.190 154 G C -0.418 174.517 174.900 0.058 0.000 1.196 154 G CA -0.454 44.676 45.100 0.049 0.000 0.986 154 G HN 0.495 nan 8.290 nan 0.000 0.512 155 R N -0.726 119.795 120.500 0.035 0.000 2.257 155 R HA 0.341 4.681 4.340 -0.000 0.000 0.195 155 R C 0.687 177.009 176.300 0.037 0.000 0.921 155 R CA -0.047 56.096 56.100 0.071 0.000 1.069 155 R CB 0.196 30.581 30.300 0.141 0.000 1.115 155 R HN 0.321 nan 8.270 nan 0.000 0.571 156 I N 2.167 122.703 120.570 -0.057 0.000 2.556 156 I HA 0.159 4.329 4.170 -0.000 0.000 0.284 156 I C 0.736 176.752 176.117 -0.169 0.000 1.114 156 I CA 0.005 61.239 61.300 -0.110 0.000 1.418 156 I CB 0.191 38.098 38.000 -0.155 0.000 1.394 156 I HN 0.087 nan 8.210 nan 0.000 0.552 157 G N 7.177 115.758 108.800 -0.366 0.000 2.322 157 G HA2 0.656 4.616 3.960 -0.000 0.000 0.309 157 G HA3 0.656 4.616 3.960 -0.000 0.000 0.309 157 G C -0.472 173.976 174.900 -0.753 0.000 1.121 157 G CA -0.494 44.109 45.100 -0.828 0.000 0.886 157 G HN 0.552 nan 8.290 nan 0.000 0.447 158 I N 1.914 122.296 120.570 -0.314 0.000 2.433 158 I HA 0.490 4.660 4.170 -0.000 0.000 0.292 158 I C -0.642 175.647 176.117 0.286 0.000 1.001 158 I CA -1.164 60.133 61.300 -0.004 0.000 1.119 158 I CB 2.220 40.253 38.000 0.056 0.000 1.289 158 I HN 0.262 nan 8.210 nan 0.000 0.438 159 V N 5.274 125.396 119.914 0.347 0.000 2.638 159 V HA 0.800 4.920 4.120 -0.000 0.000 0.306 159 V C -0.871 175.424 176.094 0.335 0.000 1.052 159 V CA 0.098 62.620 62.300 0.369 0.000 0.885 159 V CB 2.111 34.221 31.823 0.478 0.000 0.999 159 V HN 0.865 nan 8.190 nan 0.000 0.424 160 S N 5.487 121.318 115.700 0.219 0.000 2.565 160 S HA 0.569 5.039 4.470 -0.000 0.000 0.269 160 S C 0.104 174.738 174.600 0.056 0.000 1.153 160 S CA -0.702 57.633 58.200 0.224 0.000 0.835 160 S CB 2.219 65.521 63.200 0.171 0.000 1.122 160 S HN 0.807 nan 8.310 nan 0.000 0.462 161 R N 0.771 121.323 120.500 0.088 0.000 2.312 161 R HA 0.222 4.562 4.340 -0.000 0.000 0.205 161 R C 0.260 176.552 176.300 -0.014 0.000 0.904 161 R CA 0.211 56.286 56.100 -0.042 0.000 1.052 161 R CB 0.534 30.836 30.300 0.004 0.000 1.014 161 R HN 0.527 nan 8.270 nan 0.000 0.503 162 S N -1.297 114.451 115.700 0.079 0.000 2.513 162 S HA 0.460 4.930 4.470 -0.000 0.000 0.299 162 S C 0.781 175.360 174.600 -0.034 0.000 1.087 162 S CA -0.653 57.617 58.200 0.117 0.000 1.012 162 S CB 1.931 65.220 63.200 0.148 0.000 1.044 162 S HN 0.193 nan 8.310 nan 0.000 0.485 163 G N 1.871 110.597 108.800 -0.122 0.000 2.439 163 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.212 163 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.212 163 G C 1.515 175.815 174.900 -1.000 0.000 1.199 163 G CA 1.167 46.011 45.100 -0.426 0.000 0.807 163 G HN 0.966 nan 8.290 nan 0.000 0.537 164 T N 0.112 114.247 114.554 -0.698 0.000 2.737 164 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 164 T C 2.243 176.754 174.700 -0.315 0.000 1.040 164 T CA 1.354 63.133 62.100 -0.534 0.000 1.142 164 T CB -0.332 68.426 68.868 -0.183 0.000 0.861 164 T HN -0.022 nan 8.240 nan 0.000 0.456 165 L N 1.345 122.454 121.223 -0.190 0.000 2.275 165 L HA 0.097 4.437 4.340 -0.000 0.000 0.215 165 L C 2.775 179.622 176.870 -0.038 0.000 1.119 165 L CA 1.393 56.194 54.840 -0.066 0.000 0.790 165 L CB -1.413 40.664 42.059 0.029 0.000 0.919 165 L HN 0.379 nan 8.230 nan 0.000 0.443 166 T N -1.778 112.725 114.554 -0.085 0.000 2.809 166 T HA -0.134 4.216 4.350 -0.000 0.000 0.260 166 T C 1.726 176.532 174.700 0.177 0.000 1.039 166 T CA 0.934 63.070 62.100 0.060 0.000 1.141 166 T CB -0.169 68.770 68.868 0.119 0.000 0.869 166 T HN 0.124 nan 8.240 nan 0.000 0.437 167 Y N 2.038 122.347 120.300 0.015 0.000 2.165 167 Y HA -0.065 4.485 4.550 -0.000 0.000 0.286 167 Y C 2.582 178.464 175.900 -0.030 0.000 1.155 167 Y CA 0.093 58.174 58.100 -0.033 0.000 1.164 167 Y CB -1.095 37.358 38.460 -0.011 0.000 0.978 167 Y HN 0.169 nan 8.280 nan 0.000 0.513 168 E N 0.109 120.383 120.200 0.125 0.000 2.070 168 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 168 E C 2.457 179.095 176.600 0.063 0.000 1.004 168 E CA 1.345 57.780 56.400 0.059 0.000 0.805 168 E CB -0.499 29.192 29.700 -0.015 0.000 0.744 168 E HN 0.391 nan 8.360 nan 0.000 0.451 169 A N 0.696 123.540 122.820 0.039 0.000 1.877 169 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 169 A C 2.657 180.240 177.584 -0.002 0.000 1.186 169 A CA 1.689 53.736 52.037 0.017 0.000 0.620 169 A CB -0.816 18.202 19.000 0.030 0.000 0.822 169 A HN 0.154 nan 8.150 nan 0.000 0.443 170 V N -0.288 119.620 119.914 -0.009 0.000 2.287 170 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 170 V C 2.504 178.541 176.094 -0.096 0.000 1.053 170 V CA 2.665 64.897 62.300 -0.114 0.000 1.027 170 V CB -1.020 30.591 31.823 -0.353 0.000 0.646 170 V HN 0.863 nan 8.190 nan 0.000 0.447 171 H N 0.370 119.368 119.070 -0.119 0.000 2.319 171 H HA -0.196 4.360 4.556 -0.000 0.000 0.299 171 H C 2.343 177.629 175.328 -0.071 0.000 1.092 171 H CA 2.293 58.286 56.048 -0.092 0.000 1.302 171 H CB -0.096 29.631 29.762 -0.058 0.000 1.373 171 H HN 0.498 nan 8.280 nan 0.000 0.497 172 Q N -0.818 118.930 119.800 -0.087 0.000 2.170 172 Q HA -0.098 4.242 4.340 -0.000 0.000 0.203 172 Q C 1.923 177.836 176.000 -0.144 0.000 0.976 172 Q CA 1.760 57.484 55.803 -0.131 0.000 0.858 172 Q CB 0.065 28.777 28.738 -0.044 0.000 0.907 172 Q HN 0.693 nan 8.270 nan 0.000 0.433 173 T N -2.930 111.551 114.554 -0.121 0.000 3.129 173 T HA 0.026 4.376 4.350 -0.000 0.000 0.251 173 T C 1.685 176.320 174.700 -0.108 0.000 1.117 173 T CA 0.884 62.919 62.100 -0.108 0.000 1.034 173 T CB 0.048 68.852 68.868 -0.105 0.000 0.968 173 T HN 0.305 nan 8.240 nan 0.000 0.526 174 T N -1.641 112.826 114.554 -0.145 0.000 3.023 174 T HA 0.142 4.492 4.350 -0.000 0.000 0.249 174 T C 1.905 176.518 174.700 -0.146 0.000 1.050 174 T CA -0.250 61.777 62.100 -0.122 0.000 1.088 174 T CB -0.018 68.778 68.868 -0.120 0.000 0.946 174 T HN 0.089 nan 8.240 nan 0.000 0.480 175 Q N 1.763 121.423 119.800 -0.233 0.000 2.079 175 Q HA 0.006 4.346 4.340 -0.000 0.000 0.200 175 Q C 2.564 178.478 176.000 -0.143 0.000 0.974 175 Q CA 1.683 57.352 55.803 -0.222 0.000 0.840 175 Q CB -0.684 27.870 28.738 -0.306 0.000 0.898 175 Q HN 0.682 nan 8.270 nan 0.000 0.430 176 V N -2.253 117.584 119.914 -0.128 0.000 3.592 176 V HA 0.287 4.407 4.120 -0.000 0.000 0.272 176 V C 1.098 177.205 176.094 0.021 0.000 1.228 176 V CA 0.695 62.942 62.300 -0.087 0.000 1.173 176 V CB -1.049 30.750 31.823 -0.040 0.000 0.873 176 V HN 0.376 nan 8.190 nan 0.000 0.476 177 G N 0.622 109.410 108.800 -0.020 0.000 2.305 177 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.287 177 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.287 177 G C 0.354 175.260 174.900 0.009 0.000 1.036 177 G CA 0.938 46.039 45.100 0.003 0.000 0.887 177 G HN 0.571 nan 8.290 nan 0.000 0.505 178 L N -0.382 120.825 121.223 -0.028 0.000 2.425 178 L HA 0.433 4.773 4.340 -0.000 0.000 0.215 178 L C 1.828 178.654 176.870 -0.073 0.000 1.065 178 L CA 0.749 55.539 54.840 -0.084 0.000 0.842 178 L CB -0.163 41.782 42.059 -0.190 0.000 1.033 178 L HN 1.096 nan 8.230 nan 0.000 0.474 179 G N 0.767 109.535 108.800 -0.055 0.000 2.825 179 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.684 179 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.684 179 G C -0.791 174.097 174.900 -0.019 0.000 1.528 179 G CA -0.626 44.461 45.100 -0.022 0.000 0.963 179 G HN 0.237 nan 8.290 nan 0.000 0.577 180 Q N -0.206 119.608 119.800 0.024 0.000 2.309 180 Q HA 0.679 5.019 4.340 -0.000 0.000 0.264 180 Q C 1.273 177.313 176.000 0.066 0.000 1.008 180 Q CA -0.152 55.671 55.803 0.034 0.000 0.853 180 Q CB 1.885 30.670 28.738 0.078 0.000 1.314 180 Q HN 0.919 nan 8.270 nan 0.000 0.448 181 S N 1.611 117.342 115.700 0.051 0.000 2.341 181 S HA 0.206 4.676 4.470 -0.000 0.000 0.216 181 S C 0.226 174.888 174.600 0.104 0.000 1.034 181 S CA 0.224 58.490 58.200 0.109 0.000 0.964 181 S CB 0.192 63.470 63.200 0.129 0.000 0.882 181 S HN 0.457 nan 8.310 nan 0.000 0.469 182 L N 0.258 121.509 121.223 0.047 0.000 2.513 182 L HA 0.620 4.959 4.340 -0.000 0.000 0.261 182 L C -2.049 174.884 176.870 0.105 0.000 0.945 182 L CA -0.596 54.247 54.840 0.005 0.000 0.848 182 L CB 1.833 43.754 42.059 -0.230 0.000 1.334 182 L HN 0.396 nan 8.230 nan 0.000 0.407 183 C N 3.910 123.265 119.300 0.092 0.000 2.340 183 C HA 0.819 5.279 4.460 -0.000 0.000 0.323 183 C C -0.476 174.577 174.990 0.105 0.000 1.260 183 C CA -0.887 58.216 59.018 0.143 0.000 1.464 183 C CB 1.220 29.065 27.740 0.174 0.000 2.156 183 C HN 0.539 nan 8.230 nan 0.000 0.476 184 V N 2.913 122.910 119.914 0.138 0.000 2.444 184 V HA 0.686 4.806 4.120 -0.000 0.000 0.294 184 V C 0.593 176.719 176.094 0.054 0.000 1.022 184 V CA -0.128 62.205 62.300 0.054 0.000 0.850 184 V CB 1.729 33.547 31.823 -0.007 0.000 0.992 184 V HN 1.044 nan 8.190 nan 0.000 0.426 185 G N 4.074 112.889 108.800 0.025 0.000 2.504 185 G HA2 0.446 4.406 3.960 -0.000 0.000 0.326 185 G HA3 0.446 4.406 3.960 -0.000 0.000 0.326 185 G C 0.830 175.694 174.900 -0.060 0.000 1.073 185 G CA -0.412 44.692 45.100 0.007 0.000 1.030 185 G HN 0.939 nan 8.290 nan 0.000 0.448 186 I N 1.100 121.596 120.570 -0.122 0.000 2.830 186 I HA 0.351 4.521 4.170 -0.000 0.000 0.263 186 I C 0.938 176.945 176.117 -0.184 0.000 1.230 186 I CA 0.605 61.793 61.300 -0.186 0.000 1.480 186 I CB -0.285 37.521 38.000 -0.323 0.000 1.095 186 I HN 0.619 nan 8.210 nan 0.000 0.455 187 G N 0.209 108.901 108.800 -0.180 0.000 2.423 187 G HA2 0.073 4.033 3.960 -0.000 0.000 0.684 187 G HA3 0.073 4.033 3.960 -0.000 0.000 0.684 187 G C 0.082 174.795 174.900 -0.312 0.000 1.309 187 G CA -0.515 44.466 45.100 -0.199 0.000 0.950 187 G HN 0.350 nan 8.290 nan 0.000 0.587 188 G N -0.819 107.735 108.800 -0.410 0.000 3.192 188 G HA2 0.433 4.393 3.960 -0.000 0.000 0.239 188 G HA3 0.433 4.393 3.960 -0.000 0.000 0.239 188 G C -0.003 174.710 174.900 -0.311 0.000 1.084 188 G CA 0.642 45.319 45.100 -0.706 0.000 0.784 188 G HN 0.626 nan 8.290 nan 0.000 0.540 189 D N 0.649 120.941 120.400 -0.179 0.000 2.312 189 D HA 0.245 4.885 4.640 -0.000 0.000 0.248 189 D C -1.095 175.153 176.300 -0.088 0.000 1.086 189 D CA -1.755 52.203 54.000 -0.070 0.000 0.948 189 D CB 2.178 42.971 40.800 -0.013 0.000 1.162 189 D HN -0.030 nan 8.370 nan 0.000 0.446 190 P HA 0.003 nan 4.420 nan 0.000 0.225 190 P C -0.325 176.642 177.300 -0.555 0.000 1.156 190 P CA 0.584 63.522 63.100 -0.271 0.000 0.787 190 P CB 0.319 31.901 31.700 -0.197 0.000 0.802 191 F N 1.454 121.369 119.950 -0.057 0.000 2.610 191 F HA 0.315 4.841 4.527 -0.000 0.000 0.355 191 F C 0.246 176.005 175.800 -0.069 0.000 1.140 191 F CA -1.008 56.957 58.000 -0.058 0.000 1.037 191 F CB 0.728 39.699 39.000 -0.047 0.000 1.287 191 F HN -0.111 nan 8.300 nan 0.000 0.457 192 N N -0.459 118.261 118.700 0.033 0.000 2.509 192 N HA 0.584 5.324 4.740 -0.000 0.000 0.280 192 N C 0.643 176.148 175.510 -0.009 0.000 1.306 192 N CA -0.971 52.075 53.050 -0.007 0.000 0.782 192 N CB 1.112 39.559 38.487 -0.067 0.000 1.493 192 N HN 0.355 nan 8.380 nan 0.000 0.498 193 G N -1.590 107.213 108.800 0.006 0.000 2.813 193 G HA2 0.145 4.104 3.960 -0.000 0.000 0.209 193 G HA3 0.145 4.104 3.960 -0.000 0.000 0.209 193 G C -0.454 174.534 174.900 0.147 0.000 1.150 193 G CA 0.468 45.611 45.100 0.072 0.000 0.785 193 G HN 0.565 nan 8.290 nan 0.000 0.535 194 T N 0.741 115.305 114.554 0.017 0.000 2.971 194 T HA 0.420 4.770 4.350 -0.000 0.000 0.304 194 T C -1.211 173.407 174.700 -0.136 0.000 1.038 194 T CA -0.779 61.299 62.100 -0.038 0.000 1.007 194 T CB 2.658 71.480 68.868 -0.076 0.000 1.055 194 T HN 0.283 nan 8.240 nan 0.000 0.451 195 D N 1.287 121.595 120.400 -0.153 0.000 2.627 195 D HA 0.356 4.995 4.640 -0.000 0.000 0.259 195 D C 0.700 176.856 176.300 -0.239 0.000 1.164 195 D CA -0.822 53.037 54.000 -0.236 0.000 1.087 195 D CB 0.492 41.208 40.800 -0.139 0.000 1.217 195 D HN 0.283 nan 8.370 nan 0.000 0.630 196 F N 0.109 119.997 119.950 -0.104 0.000 2.171 196 F HA -0.091 4.436 4.527 -0.000 0.000 0.300 196 F C 2.705 178.392 175.800 -0.188 0.000 1.090 196 F CA 1.376 59.318 58.000 -0.096 0.000 1.293 196 F CB -0.812 38.159 39.000 -0.049 0.000 1.013 196 F HN 0.285 nan 8.300 nan 0.000 0.486 197 T N -0.946 113.556 114.554 -0.087 0.000 2.904 197 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 197 T C 1.511 175.938 174.700 -0.455 0.000 1.059 197 T CA 1.318 63.157 62.100 -0.435 0.000 1.137 197 T CB -0.289 68.269 68.868 -0.516 0.000 0.879 197 T HN 0.164 nan 8.240 nan 0.000 0.467 198 D N 0.734 120.962 120.400 -0.286 0.000 2.149 198 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 198 D C 2.163 178.277 176.300 -0.311 0.000 0.990 198 D CA 0.908 54.750 54.000 -0.264 0.000 0.839 198 D CB -0.194 40.486 40.800 -0.200 0.000 0.948 198 D HN 0.412 nan 8.370 nan 0.000 0.460 199 C N 0.177 119.273 119.300 -0.341 0.000 2.492 199 C HA 0.112 4.572 4.460 -0.000 0.000 0.279 199 C C 2.889 177.469 174.990 -0.682 0.000 1.335 199 C CA -0.276 58.390 59.018 -0.587 0.000 1.734 199 C CB -0.840 26.597 27.740 -0.504 0.000 2.027 199 C HN 0.338 nan 8.230 nan 0.000 0.496 200 L N 1.134 122.201 121.223 -0.261 0.000 2.131 200 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 200 L C 2.727 179.656 176.870 0.100 0.000 1.092 200 L CA 1.540 56.419 54.840 0.064 0.000 0.759 200 L CB -0.666 41.471 42.059 0.130 0.000 0.903 200 L HN 0.327 nan 8.230 nan 0.000 0.435 201 E N 0.961 121.077 120.200 -0.141 0.000 2.058 201 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 201 E C 2.086 178.719 176.600 0.056 0.000 0.997 201 E CA 1.538 57.962 56.400 0.040 0.000 0.801 201 E CB -0.066 29.559 29.700 -0.124 0.000 0.746 201 E HN 0.239 nan 8.360 nan 0.000 0.450 202 I N 0.273 120.779 120.570 -0.107 0.000 2.163 202 I HA -0.215 3.955 4.170 -0.000 0.000 0.240 202 I C 2.109 178.291 176.117 0.107 0.000 1.081 202 I CA 1.066 62.334 61.300 -0.054 0.000 1.353 202 I CB -1.277 36.604 38.000 -0.198 0.000 1.054 202 I HN 0.099 nan 8.210 nan 0.000 0.407 203 F N 1.374 121.392 119.950 0.114 0.000 2.043 203 F HA -0.228 4.299 4.527 -0.000 0.000 0.297 203 F C 2.631 178.516 175.800 0.141 0.000 1.121 203 F CA 1.155 59.231 58.000 0.127 0.000 1.199 203 F CB -1.642 37.426 39.000 0.114 0.000 0.968 203 F HN -0.008 nan 8.300 nan 0.000 0.478 204 L N -0.292 121.151 121.223 0.366 0.000 2.129 204 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 204 L C 1.390 178.374 176.870 0.189 0.000 1.087 204 L CA 1.450 56.445 54.840 0.258 0.000 0.757 204 L CB -0.590 41.635 42.059 0.277 0.000 0.896 204 L HN 0.244 nan 8.230 nan 0.000 0.434 205 N N -0.758 118.053 118.700 0.186 0.000 2.235 205 N HA 0.021 4.761 4.740 -0.000 0.000 0.209 205 N C -0.291 175.299 175.510 0.133 0.000 1.122 205 N CA 0.126 53.255 53.050 0.132 0.000 0.845 205 N CB 0.245 38.796 38.487 0.106 0.000 1.004 205 N HN 0.225 nan 8.380 nan 0.000 0.499 206 D N 1.316 121.831 120.400 0.192 0.000 2.329 206 D HA 0.198 4.838 4.640 -0.000 0.000 0.232 206 D C -1.420 174.977 176.300 0.160 0.000 1.088 206 D CA -2.134 51.990 54.000 0.207 0.000 0.835 206 D CB 2.010 43.041 40.800 0.386 0.000 1.078 206 D HN -0.061 nan 8.370 nan 0.000 0.495 207 P HA -0.127 nan 4.420 nan 0.000 0.218 207 P C 1.009 178.363 177.300 0.090 0.000 1.149 207 P CA 0.684 63.829 63.100 0.075 0.000 0.817 207 P CB 0.200 31.926 31.700 0.042 0.000 0.785 208 A N -0.245 122.645 122.820 0.117 0.000 2.019 208 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 208 A C 1.189 178.863 177.584 0.149 0.000 1.164 208 A CA 1.171 53.288 52.037 0.133 0.000 0.644 208 A CB -1.405 17.696 19.000 0.168 0.000 0.805 208 A HN 0.221 nan 8.150 nan 0.000 0.449 209 T N 0.628 115.284 114.554 0.170 0.000 2.738 209 T HA 0.363 4.713 4.350 -0.000 0.000 0.298 209 T C 0.387 175.158 174.700 0.120 0.000 0.962 209 T CA -0.227 61.954 62.100 0.136 0.000 0.972 209 T CB 1.367 70.323 68.868 0.147 0.000 0.928 209 T HN 0.460 nan 8.240 nan 0.000 0.474 210 E N 1.847 122.133 120.200 0.144 0.000 2.307 210 E HA 0.227 4.577 4.350 -0.000 0.000 0.195 210 E C 1.176 177.839 176.600 0.106 0.000 0.975 210 E CA -0.271 56.182 56.400 0.089 0.000 0.878 210 E CB 0.563 30.310 29.700 0.078 0.000 0.845 210 E HN 0.708 nan 8.360 nan 0.000 0.488 211 G N 0.527 109.532 108.800 0.341 0.000 2.680 211 G HA2 0.694 4.654 3.960 -0.000 0.000 0.290 211 G HA3 0.694 4.654 3.960 -0.000 0.000 0.290 211 G C -1.256 173.692 174.900 0.080 0.000 1.355 211 G CA -0.648 44.662 45.100 0.351 0.000 0.903 211 G HN -0.030 nan 8.290 nan 0.000 0.474 212 I N 0.104 120.697 120.570 0.039 0.000 2.656 212 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 212 I C -0.946 175.155 176.117 -0.027 0.000 1.144 212 I CA -0.608 60.632 61.300 -0.099 0.000 1.038 212 I CB 2.665 40.643 38.000 -0.038 0.000 1.244 212 I HN 0.203 nan 8.210 nan 0.000 0.420 213 I N 6.290 126.825 120.570 -0.059 0.000 2.362 213 I HA 0.415 4.585 4.170 -0.000 0.000 0.289 213 I C -0.829 175.327 176.117 0.066 0.000 0.994 213 I CA -0.546 60.761 61.300 0.012 0.000 1.158 213 I CB 1.961 39.963 38.000 0.002 0.000 1.315 213 I HN 0.352 nan 8.210 nan 0.000 0.451 214 L N 7.917 129.182 121.223 0.071 0.000 2.307 214 L HA 0.619 4.958 4.340 -0.000 0.000 0.284 214 L C -0.949 175.965 176.870 0.073 0.000 1.023 214 L CA -0.379 54.505 54.840 0.073 0.000 0.810 214 L CB 1.178 43.198 42.059 -0.065 0.000 1.231 214 L HN 0.491 nan 8.230 nan 0.000 0.423 215 I N 5.037 125.710 120.570 0.173 0.000 2.410 215 I HA 0.499 4.669 4.170 -0.000 0.000 0.286 215 I C 0.378 176.651 176.117 0.259 0.000 1.009 215 I CA -0.354 61.064 61.300 0.196 0.000 1.111 215 I CB 1.577 39.705 38.000 0.214 0.000 1.262 215 I HN 0.707 nan 8.210 nan 0.000 0.443 216 G N 5.027 113.907 108.800 0.132 0.000 3.217 216 G HA2 0.868 4.828 3.960 -0.000 0.000 0.213 216 G HA3 0.868 4.828 3.960 -0.000 0.000 0.213 216 G C -1.012 173.958 174.900 0.117 0.000 1.294 216 G CA -0.231 44.989 45.100 0.200 0.000 0.987 216 G HN 0.677 nan 8.290 nan 0.000 0.584 217 E N -2.025 118.223 120.200 0.080 0.000 2.421 217 E HA 0.227 4.577 4.350 -0.000 0.000 0.276 217 E C -0.489 176.126 176.600 0.026 0.000 1.154 217 E CA -0.962 55.462 56.400 0.040 0.000 0.883 217 E CB 0.534 30.297 29.700 0.105 0.000 1.429 217 E HN 0.830 nan 8.360 nan 0.000 0.436 218 I N -0.864 119.713 120.570 0.012 0.000 3.161 218 I HA 0.531 4.701 4.170 -0.000 0.000 0.284 218 I C 0.687 176.816 176.117 0.020 0.000 1.252 218 I CA 0.845 62.149 61.300 0.005 0.000 1.374 218 I CB -0.115 37.887 38.000 0.002 0.000 1.359 218 I HN 0.921 nan 8.210 nan 0.000 0.606 219 G N 1.985 110.789 108.800 0.007 0.000 2.788 219 G HA2 0.429 4.389 3.960 -0.000 0.000 0.686 219 G HA3 0.429 4.389 3.960 -0.000 0.000 0.686 219 G C 0.068 174.960 174.900 -0.012 0.000 1.147 219 G CA -0.350 44.750 45.100 -0.001 0.000 0.755 219 G HN 2.396 nan 8.290 nan 0.000 0.634 220 G N 1.310 110.088 108.800 -0.037 0.000 2.591 220 G HA2 0.093 4.053 3.960 -0.000 0.000 0.278 220 G HA3 0.093 4.053 3.960 -0.000 0.000 0.278 220 G C 0.734 175.619 174.900 -0.025 0.000 1.293 220 G CA 0.943 46.010 45.100 -0.056 0.000 0.930 220 G HN 2.605 nan 8.290 nan 0.000 0.562 221 N N -0.604 118.083 118.700 -0.021 0.000 2.307 221 N HA 0.437 5.177 4.740 -0.000 0.000 0.248 221 N C 1.527 177.059 175.510 0.036 0.000 1.322 221 N CA 1.240 54.291 53.050 0.001 0.000 0.861 221 N CB 0.067 38.548 38.487 -0.010 0.000 1.303 221 N HN 1.198 nan 8.380 nan 0.000 0.498 222 A N 1.304 124.173 122.820 0.081 0.000 1.940 222 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 222 A C 1.921 179.666 177.584 0.270 0.000 1.176 222 A CA 1.590 53.748 52.037 0.202 0.000 0.631 222 A CB -0.383 18.766 19.000 0.248 0.000 0.814 222 A HN 0.313 nan 8.150 nan 0.000 0.446 223 E N -0.085 120.192 120.200 0.129 0.000 2.106 223 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 223 E C 1.954 178.506 176.600 -0.081 0.000 0.984 223 E CA 1.508 57.824 56.400 -0.140 0.000 0.806 223 E CB -0.205 29.402 29.700 -0.155 0.000 0.750 223 E HN 0.724 nan 8.360 nan 0.000 0.458 224 E N 0.292 120.479 120.200 -0.021 0.000 2.028 224 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 224 E C 1.693 178.298 176.600 0.009 0.000 0.988 224 E CA 1.275 57.667 56.400 -0.013 0.000 0.799 224 E CB -0.222 29.474 29.700 -0.007 0.000 0.755 224 E HN 0.293 nan 8.360 nan 0.000 0.447 225 N N 0.286 119.001 118.700 0.026 0.000 2.137 225 N HA -0.226 4.514 4.740 -0.000 0.000 0.190 225 N C 1.758 177.304 175.510 0.061 0.000 1.017 225 N CA 0.915 53.988 53.050 0.038 0.000 0.859 225 N CB -0.173 38.333 38.487 0.032 0.000 1.002 225 N HN 0.148 nan 8.380 nan 0.000 0.428 226 A N 1.312 124.164 122.820 0.053 0.000 1.858 226 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 226 A C 2.379 180.018 177.584 0.092 0.000 1.190 226 A CA 1.744 53.820 52.037 0.065 0.000 0.617 226 A CB -1.018 17.962 19.000 -0.033 0.000 0.827 226 A HN 0.343 nan 8.150 nan 0.000 0.443 227 A N -0.280 122.551 122.820 0.019 0.000 1.940 227 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 227 A C 1.952 179.561 177.584 0.041 0.000 1.176 227 A CA 2.219 54.266 52.037 0.016 0.000 0.631 227 A CB -0.543 18.446 19.000 -0.018 0.000 0.814 227 A HN 0.672 nan 8.150 nan 0.000 0.446 228 E N -0.678 119.552 120.200 0.051 0.000 2.023 228 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 228 E C 1.700 178.337 176.600 0.061 0.000 1.003 228 E CA 1.745 58.174 56.400 0.048 0.000 0.809 228 E CB -0.540 29.191 29.700 0.051 0.000 0.755 228 E HN 0.519 nan 8.360 nan 0.000 0.449 229 F N 0.946 120.851 119.950 -0.074 0.000 2.087 229 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 229 F C 1.852 177.597 175.800 -0.092 0.000 1.100 229 F CA 1.868 59.777 58.000 -0.152 0.000 1.226 229 F CB -0.310 38.593 39.000 -0.161 0.000 0.983 229 F HN 0.090 nan 8.300 nan 0.000 0.479 230 L N -0.067 121.166 121.223 0.018 0.000 2.046 230 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 230 L C 2.577 179.385 176.870 -0.103 0.000 1.077 230 L CA 1.784 56.589 54.840 -0.059 0.000 0.747 230 L CB -0.762 41.337 42.059 0.066 0.000 0.896 230 L HN 0.124 nan 8.230 nan 0.000 0.432 231 K N -0.561 119.805 120.400 -0.056 0.000 2.057 231 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 231 K C 2.313 178.882 176.600 -0.052 0.000 1.049 231 K CA 1.264 57.526 56.287 -0.040 0.000 0.931 231 K CB 0.135 32.625 32.500 -0.017 0.000 0.714 231 K HN 0.265 nan 8.250 nan 0.000 0.440 232 Q N -0.722 119.037 119.800 -0.068 0.000 2.049 232 Q HA -0.112 4.228 4.340 -0.000 0.000 0.198 232 Q C 1.704 177.741 176.000 0.062 0.000 0.971 232 Q CA 1.567 57.383 55.803 0.022 0.000 0.833 232 Q CB -0.107 28.694 28.738 0.105 0.000 0.896 232 Q HN 0.653 nan 8.270 nan 0.000 0.434 233 H N -1.202 117.589 119.070 -0.465 0.000 2.648 233 H HA 0.152 4.708 4.556 -0.000 0.000 0.265 233 H C 0.699 175.851 175.328 -0.294 0.000 0.961 233 H CA 0.042 55.814 56.048 -0.460 0.000 1.185 233 H CB 0.595 29.860 29.762 -0.829 0.000 1.449 233 H HN 0.108 nan 8.280 nan 0.000 0.523 234 N N 0.600 119.228 118.700 -0.120 0.000 2.275 234 N HA 0.048 4.788 4.740 -0.000 0.000 0.236 234 N C -0.843 174.645 175.510 -0.036 0.000 1.154 234 N CA -0.076 52.945 53.050 -0.048 0.000 0.866 234 N CB 0.674 39.156 38.487 -0.007 0.000 1.093 234 N HN -0.054 nan 8.380 nan 0.000 0.515 235 S N -1.056 114.616 115.700 -0.047 0.000 2.654 235 S HA 0.885 5.355 4.470 -0.000 0.000 0.283 235 S C 0.368 174.945 174.600 -0.038 0.000 1.180 235 S CA 0.065 58.243 58.200 -0.036 0.000 1.021 235 S CB 1.502 64.682 63.200 -0.035 0.000 1.018 235 S HN 0.558 nan 8.310 nan 0.000 0.532 236 G N 1.964 110.745 108.800 -0.032 0.000 2.298 236 G HA2 0.033 3.993 3.960 -0.000 0.000 0.309 236 G HA3 0.033 3.993 3.960 -0.000 0.000 0.309 236 G C -2.736 172.146 174.900 -0.031 0.000 1.279 236 G CA -0.458 44.622 45.100 -0.033 0.000 1.042 236 G HN 0.521 nan 8.290 nan 0.000 0.480 237 P HA 0.243 nan 4.420 nan 0.000 0.214 237 P C 1.194 178.472 177.300 -0.037 0.000 1.152 237 P CA 0.886 63.967 63.100 -0.032 0.000 0.874 237 P CB 0.093 31.775 31.700 -0.030 0.000 0.782 238 K N 0.974 121.353 120.400 -0.036 0.000 2.630 238 K HA 0.110 4.429 4.320 -0.000 0.000 0.204 238 K C 0.295 176.874 176.600 -0.035 0.000 1.024 238 K CA -0.048 56.217 56.287 -0.037 0.000 1.157 238 K CB -0.475 32.008 32.500 -0.030 0.000 0.899 238 K HN 0.214 nan 8.250 nan 0.000 0.501 239 S N 0.853 116.532 115.700 -0.035 0.000 2.549 239 S HA 0.110 4.580 4.470 -0.000 0.000 0.283 239 S C -0.122 174.458 174.600 -0.035 0.000 1.320 239 S CA -0.644 57.540 58.200 -0.026 0.000 1.058 239 S CB 0.810 63.996 63.200 -0.024 0.000 0.882 239 S HN 0.086 nan 8.310 nan 0.000 0.498 240 K N 3.517 123.909 120.400 -0.013 0.000 2.205 240 K HA 0.381 4.701 4.320 -0.000 0.000 0.279 240 K C -2.387 174.209 176.600 -0.006 0.000 1.027 240 K CA -2.084 54.187 56.287 -0.026 0.000 0.932 240 K CB 0.489 33.002 32.500 0.023 0.000 1.032 240 K HN 0.537 nan 8.250 nan 0.000 0.466 241 P HA 0.013 nan 4.420 nan 0.000 0.268 241 P C -0.706 176.648 177.300 0.090 0.000 1.205 241 P CA -0.174 62.946 63.100 0.034 0.000 0.771 241 P CB 0.751 32.479 31.700 0.047 0.000 0.858 242 V N 4.018 123.977 119.914 0.076 0.000 2.525 242 V HA 0.253 4.373 4.120 -0.000 0.000 0.299 242 V C 0.192 176.324 176.094 0.063 0.000 1.034 242 V CA -0.650 61.694 62.300 0.073 0.000 0.863 242 V CB 2.237 34.101 31.823 0.069 0.000 0.999 242 V HN 0.285 nan 8.190 nan 0.000 0.423 243 V N 3.563 123.514 119.914 0.063 0.000 2.628 243 V HA 0.847 4.967 4.120 -0.000 0.000 0.306 243 V C 0.009 176.136 176.094 0.056 0.000 1.045 243 V CA -0.179 62.156 62.300 0.059 0.000 0.905 243 V CB 2.110 33.971 31.823 0.062 0.000 0.997 243 V HN 0.901 nan 8.190 nan 0.000 0.436 244 S N 2.754 118.492 115.700 0.064 0.000 2.671 244 S HA 0.863 5.333 4.470 -0.000 0.000 0.277 244 S C -1.978 172.714 174.600 0.152 0.000 1.165 244 S CA -0.457 57.786 58.200 0.071 0.000 0.822 244 S CB 1.785 64.980 63.200 -0.008 0.000 1.150 244 S HN 0.749 nan 8.310 nan 0.000 0.479 245 F N 2.517 122.458 119.950 -0.015 0.000 2.651 245 F HA 0.584 5.110 4.527 -0.000 0.000 0.329 245 F C -1.889 173.908 175.800 -0.006 0.000 1.186 245 F CA -0.741 57.255 58.000 -0.007 0.000 1.046 245 F CB 0.864 39.867 39.000 0.005 0.000 1.296 245 F HN 0.452 nan 8.300 nan 0.000 0.497 246 I N 5.003 125.127 120.570 -0.742 0.000 2.392 246 I HA 0.612 4.782 4.170 -0.000 0.000 0.295 246 I C 0.294 175.949 176.117 -0.769 0.000 0.985 246 I CA -0.769 60.231 61.300 -0.501 0.000 1.221 246 I CB 1.124 38.932 38.000 -0.320 0.000 1.366 246 I HN 0.739 nan 8.210 nan 0.000 0.467 247 A N 3.546 126.209 122.820 -0.263 0.000 2.306 247 A HA 0.698 5.018 4.320 -0.000 0.000 0.314 247 A C 0.707 178.259 177.584 -0.053 0.000 1.164 247 A CA 0.253 52.249 52.037 -0.068 0.000 0.822 247 A CB 0.943 20.048 19.000 0.174 0.000 1.130 247 A HN 1.303 nan 8.150 nan 0.000 0.496 248 G N 0.728 109.515 108.800 -0.022 0.000 2.141 248 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.164 248 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.164 248 G C 0.481 175.361 174.900 -0.034 0.000 1.009 248 G CA 0.238 45.329 45.100 -0.014 0.000 0.677 248 G HN 1.275 nan 8.290 nan 0.000 0.508 249 L N 1.582 122.772 121.223 -0.055 0.000 2.447 249 L HA 0.173 4.512 4.340 -0.000 0.000 0.225 249 L C 2.377 179.236 176.870 -0.018 0.000 1.148 249 L CA 3.002 57.811 54.840 -0.051 0.000 0.808 249 L CB -0.131 41.894 42.059 -0.057 0.000 0.928 249 L HN 0.720 nan 8.230 nan 0.000 0.448 250 T N -4.173 110.379 114.554 -0.003 0.000 3.200 250 T HA 0.557 4.907 4.350 -0.000 0.000 0.284 250 T C 0.552 175.254 174.700 0.003 0.000 1.009 250 T CA 0.051 62.153 62.100 0.004 0.000 0.907 250 T CB -0.173 68.703 68.868 0.014 0.000 1.120 250 T HN 0.225 nan 8.240 nan 0.000 0.534 251 A N 3.482 126.302 122.820 0.000 0.000 2.388 251 A HA 0.638 4.958 4.320 -0.000 0.000 0.257 251 A C -2.024 175.560 177.584 0.000 0.000 1.095 251 A CA -1.407 50.631 52.037 0.002 0.000 0.791 251 A CB -0.011 18.990 19.000 0.002 0.000 1.029 251 A HN 0.399 nan 8.150 nan 0.000 0.489 252 P HA 0.316 nan 4.420 nan 0.000 0.275 252 P C -2.681 174.620 177.300 0.002 0.000 1.227 252 P CA -1.112 61.989 63.100 0.001 0.000 0.781 252 P CB 0.173 31.874 31.700 0.002 0.000 0.906 253 P HA 0.017 nan 4.420 nan 0.000 0.272 253 P C 1.120 178.423 177.300 0.004 0.000 1.248 253 P CA 0.706 63.807 63.100 0.002 0.000 0.799 253 P CB -0.133 31.568 31.700 0.001 0.000 0.997 254 G N -0.769 108.034 108.800 0.006 0.000 2.219 254 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.271 254 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.271 254 G C 0.030 174.935 174.900 0.009 0.000 0.991 254 G CA 0.260 45.364 45.100 0.007 0.000 0.685 254 G HN 0.457 nan 8.290 nan 0.000 0.531 255 R N -0.380 120.125 120.500 0.009 0.000 2.445 255 R HA 0.486 4.826 4.340 -0.000 0.000 0.308 255 R C 0.241 176.549 176.300 0.013 0.000 0.961 255 R CA -1.178 54.928 56.100 0.009 0.000 0.862 255 R CB 0.957 31.260 30.300 0.006 0.000 1.144 255 R HN 0.267 nan 8.270 nan 0.000 0.447 256 R N 2.747 123.256 120.500 0.016 0.000 2.291 256 R HA 0.181 4.521 4.340 -0.000 0.000 0.333 256 R C 0.187 176.497 176.300 0.017 0.000 1.082 256 R CA -0.082 56.032 56.100 0.024 0.000 0.948 256 R CB 0.501 30.818 30.300 0.028 0.000 1.009 256 R HN 0.318 nan 8.270 nan 0.000 0.460 257 M N 3.613 123.223 119.600 0.017 0.000 3.690 257 M HA 0.149 4.629 4.480 -0.000 0.000 0.209 257 M C 1.178 177.446 176.300 -0.054 0.000 1.403 257 M CA 0.091 55.385 55.300 -0.011 0.000 1.621 257 M CB -0.379 32.215 32.600 -0.010 0.000 1.056 257 M HN 0.982 nan 8.290 nan 0.000 0.593 258 G N 0.460 109.236 108.800 -0.039 0.000 2.328 258 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.256 258 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.256 258 G C 0.163 175.050 174.900 -0.022 0.000 1.014 258 G CA 0.101 45.154 45.100 -0.077 0.000 0.620 258 G HN 0.645 nan 8.290 nan 0.000 0.530 259 H N -0.139 118.935 119.070 0.006 0.000 2.539 259 H HA 0.550 5.106 4.556 -0.000 0.000 0.332 259 H C 1.349 176.681 175.328 0.007 0.000 1.031 259 H CA -0.397 55.653 56.048 0.004 0.000 1.206 259 H CB 1.649 31.411 29.762 0.001 0.000 1.446 259 H HN 0.314 nan 8.280 nan 0.000 0.496 260 A N 3.155 126.055 122.820 0.134 0.000 2.009 260 A HA -0.207 4.113 4.320 -0.000 0.000 0.222 260 A C 2.271 179.894 177.584 0.065 0.000 1.175 260 A CA 2.036 54.120 52.037 0.078 0.000 0.651 260 A CB -0.645 18.391 19.000 0.061 0.000 0.815 260 A HN 0.849 nan 8.150 nan 0.000 0.459 261 G N -1.707 107.124 108.800 0.052 0.000 2.838 261 G HA2 0.380 4.340 3.960 -0.000 0.000 0.210 261 G HA3 0.380 4.340 3.960 -0.000 0.000 0.210 261 G C 0.614 175.535 174.900 0.036 0.000 1.153 261 G CA 0.598 45.705 45.100 0.012 0.000 0.778 261 G HN 0.859 nan 8.290 nan 0.000 0.539 262 A N 0.864 123.740 122.820 0.093 0.000 2.807 262 A HA 0.678 4.998 4.320 -0.000 0.000 0.307 262 A C -0.538 177.076 177.584 0.049 0.000 1.532 262 A CA -0.269 51.820 52.037 0.086 0.000 1.215 262 A CB -0.471 18.608 19.000 0.133 0.000 1.127 262 A HN 0.535 nan 8.150 nan 0.000 0.543 263 I N 2.091 122.679 120.570 0.030 0.000 2.753 263 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 263 I C -1.606 174.517 176.117 0.011 0.000 1.425 263 I CA -0.974 60.338 61.300 0.020 0.000 1.039 263 I CB 1.539 39.552 38.000 0.023 0.000 1.349 263 I HN 0.403 nan 8.210 nan 0.000 0.430 264 I N 7.184 127.758 120.570 0.007 0.000 2.325 264 I HA 0.643 4.813 4.170 -0.000 0.000 0.291 264 I C 0.199 176.318 176.117 0.004 0.000 1.019 264 I CA -0.187 61.114 61.300 0.002 0.000 1.302 264 I CB 1.342 39.342 38.000 -0.001 0.000 1.401 264 I HN 0.620 nan 8.210 nan 0.000 0.485 265 A N 4.193 127.015 122.820 0.004 0.000 2.422 265 A HA 0.682 5.002 4.320 -0.000 0.000 0.302 265 A C 0.561 178.148 177.584 0.005 0.000 1.041 265 A CA -0.139 51.902 52.037 0.006 0.000 0.708 265 A CB 1.438 20.445 19.000 0.011 0.000 1.257 265 A HN 1.069 nan 8.150 nan 0.000 0.414 266 G N 0.643 109.446 108.800 0.005 0.000 2.321 266 G HA2 0.133 4.093 3.960 -0.000 0.000 0.287 266 G HA3 0.133 4.093 3.960 -0.000 0.000 0.287 266 G C 1.679 176.580 174.900 0.002 0.000 1.018 266 G CA 1.619 46.722 45.100 0.005 0.000 0.855 266 G HN 2.880 nan 8.290 nan 0.000 0.507 267 G N -1.671 107.129 108.800 0.001 0.000 2.253 267 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.251 267 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.251 267 G C 0.426 175.324 174.900 -0.004 0.000 0.998 267 G CA 1.086 46.185 45.100 -0.002 0.000 0.621 267 G HN 1.042 nan 8.290 nan 0.000 0.524 268 K N -0.124 120.274 120.400 -0.003 0.000 2.110 268 K HA 0.560 4.880 4.320 -0.000 0.000 0.263 268 K C 1.183 177.778 176.600 -0.008 0.000 0.975 268 K CA 0.112 56.395 56.287 -0.006 0.000 0.895 268 K CB 1.584 34.081 32.500 -0.006 0.000 1.060 268 K HN 1.091 nan 8.250 nan 0.000 0.448 269 G N 1.294 110.087 108.800 -0.011 0.000 2.253 269 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.209 269 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.209 269 G C 0.538 175.430 174.900 -0.014 0.000 0.997 269 G CA -0.433 44.660 45.100 -0.011 0.000 0.640 269 G HN 0.887 nan 8.290 nan 0.000 0.496 270 G N 0.348 109.139 108.800 -0.016 0.000 2.568 270 G HA2 0.497 4.457 3.960 -0.000 0.000 0.231 270 G HA3 0.497 4.457 3.960 -0.000 0.000 0.231 270 G C 1.282 176.161 174.900 -0.036 0.000 1.261 270 G CA 1.017 46.103 45.100 -0.023 0.000 0.855 270 G HN 1.403 nan 8.290 nan 0.000 0.576 271 A N 1.655 124.446 122.820 -0.048 0.000 1.898 271 A HA 0.052 4.372 4.320 -0.000 0.000 0.214 271 A C 2.423 179.958 177.584 -0.080 0.000 1.183 271 A CA 1.625 53.615 52.037 -0.077 0.000 0.622 271 A CB -0.325 18.613 19.000 -0.104 0.000 0.824 271 A HN 0.512 nan 8.150 nan 0.000 0.444 272 K N 0.328 120.690 120.400 -0.062 0.000 2.113 272 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 272 K C 1.755 178.326 176.600 -0.048 0.000 1.047 272 K CA 1.967 58.222 56.287 -0.054 0.000 0.928 272 K CB -0.352 32.126 32.500 -0.038 0.000 0.716 272 K HN 0.596 nan 8.250 nan 0.000 0.446 273 E N 0.406 120.582 120.200 -0.041 0.000 2.051 273 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 273 E C 1.955 178.528 176.600 -0.045 0.000 0.991 273 E CA 1.427 57.806 56.400 -0.035 0.000 0.799 273 E CB -0.081 29.603 29.700 -0.028 0.000 0.748 273 E HN 0.277 nan 8.360 nan 0.000 0.449 274 K N 0.262 120.627 120.400 -0.057 0.000 2.113 274 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 274 K C 2.053 178.602 176.600 -0.086 0.000 1.047 274 K CA 1.347 57.589 56.287 -0.075 0.000 0.928 274 K CB -0.203 32.243 32.500 -0.090 0.000 0.716 274 K HN 0.199 nan 8.250 nan 0.000 0.446 275 I N 0.276 120.794 120.570 -0.085 0.000 2.500 275 I HA -0.160 4.010 4.170 -0.000 0.000 0.252 275 I C 1.997 178.083 176.117 -0.052 0.000 1.142 275 I CA 0.930 62.182 61.300 -0.080 0.000 1.451 275 I CB -0.411 37.536 38.000 -0.089 0.000 1.093 275 I HN 0.106 nan 8.210 nan 0.000 0.430 276 T N 1.070 115.598 114.554 -0.043 0.000 2.821 276 T HA -0.058 4.292 4.350 -0.000 0.000 0.267 276 T C 2.096 176.780 174.700 -0.027 0.000 1.046 276 T CA 1.412 63.494 62.100 -0.030 0.000 1.139 276 T CB -0.116 68.737 68.868 -0.025 0.000 0.871 276 T HN 0.442 nan 8.240 nan 0.000 0.454 277 A N 1.275 124.076 122.820 -0.032 0.000 1.855 277 A HA 0.057 4.377 4.320 -0.000 0.000 0.215 277 A C 2.269 179.836 177.584 -0.028 0.000 1.191 277 A CA 1.113 53.134 52.037 -0.027 0.000 0.613 277 A CB -0.917 18.065 19.000 -0.030 0.000 0.829 277 A HN 0.443 nan 8.150 nan 0.000 0.442 278 L N -0.560 120.638 121.223 -0.043 0.000 2.042 278 L HA -0.298 4.042 4.340 -0.000 0.000 0.210 278 L C 2.926 179.781 176.870 -0.024 0.000 1.076 278 L CA 1.758 56.573 54.840 -0.041 0.000 0.749 278 L CB -0.573 41.445 42.059 -0.068 0.000 0.893 278 L HN 0.507 nan 8.230 nan 0.000 0.432 279 Q N -0.659 119.128 119.800 -0.023 0.000 2.124 279 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 279 Q C 2.438 178.433 176.000 -0.009 0.000 0.977 279 Q CA 1.809 57.605 55.803 -0.012 0.000 0.850 279 Q CB -0.232 28.499 28.738 -0.012 0.000 0.901 279 Q HN 0.616 nan 8.270 nan 0.000 0.429 280 S N 0.530 116.223 115.700 -0.011 0.000 2.419 280 S HA -0.094 4.376 4.470 -0.000 0.000 0.235 280 S C 1.741 176.337 174.600 -0.007 0.000 1.019 280 S CA 0.947 59.142 58.200 -0.008 0.000 0.982 280 S CB -0.131 63.063 63.200 -0.009 0.000 0.789 280 S HN 0.339 nan 8.310 nan 0.000 0.490 281 A N 0.324 123.140 122.820 -0.007 0.000 2.411 281 A HA 0.603 4.923 4.320 -0.000 0.000 0.251 281 A C 1.495 179.078 177.584 -0.002 0.000 1.317 281 A CA 0.245 52.279 52.037 -0.005 0.000 0.904 281 A CB -1.415 17.585 19.000 -0.000 0.000 0.993 281 A HN 1.545 nan 8.150 nan 0.000 0.504 282 G N -0.957 107.842 108.800 -0.002 0.000 2.198 282 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.260 282 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.260 282 G C 0.159 175.064 174.900 0.009 0.000 1.025 282 G CA 0.351 45.452 45.100 0.002 0.000 0.769 282 G HN 0.790 nan 8.290 nan 0.000 0.507 283 V N 0.406 120.324 119.914 0.007 0.000 2.546 283 V HA 0.425 4.545 4.120 -0.000 0.000 0.284 283 V C 0.964 177.067 176.094 0.016 0.000 1.050 283 V CA -0.604 61.704 62.300 0.013 0.000 0.981 283 V CB 1.836 33.660 31.823 0.001 0.000 0.990 283 V HN 0.281 nan 8.190 nan 0.000 0.474 284 V N 6.004 125.935 119.914 0.029 0.000 2.368 284 V HA 0.247 4.367 4.120 -0.000 0.000 0.266 284 V C 0.102 176.221 176.094 0.041 0.000 1.045 284 V CA -0.405 61.916 62.300 0.035 0.000 0.899 284 V CB 1.071 32.922 31.823 0.046 0.000 1.006 284 V HN 0.591 nan 8.190 nan 0.000 0.470 285 V N 4.234 124.169 119.914 0.035 0.000 2.407 285 V HA 0.320 4.440 4.120 -0.000 0.000 0.278 285 V C 0.613 176.754 176.094 0.080 0.000 1.037 285 V CA -0.087 62.241 62.300 0.047 0.000 0.900 285 V CB 1.733 33.563 31.823 0.012 0.000 0.983 285 V HN 0.885 nan 8.190 nan 0.000 0.459 286 S N 4.985 120.765 115.700 0.133 0.000 2.523 286 S HA 0.295 4.765 4.470 -0.000 0.000 0.275 286 S C 0.863 175.620 174.600 0.261 0.000 1.281 286 S CA -0.666 57.630 58.200 0.161 0.000 1.050 286 S CB 0.578 63.868 63.200 0.150 0.000 0.937 286 S HN 0.609 nan 8.310 nan 0.000 0.492 287 M N 3.364 123.078 119.600 0.189 0.000 2.495 287 M HA 0.213 4.693 4.480 -0.000 0.000 0.237 287 M C 0.702 177.181 176.300 0.299 0.000 1.131 287 M CA 0.272 55.705 55.300 0.221 0.000 1.032 287 M CB -0.752 31.916 32.600 0.113 0.000 1.513 287 M HN 0.592 nan 8.290 nan 0.000 0.488 288 S N 1.395 117.204 115.700 0.181 0.000 2.561 288 S HA 0.464 4.934 4.470 -0.000 0.000 0.303 288 S C -1.934 172.468 174.600 -0.328 0.000 1.110 288 S CA -1.337 56.856 58.200 -0.011 0.000 1.034 288 S CB 1.764 64.952 63.200 -0.020 0.000 1.010 288 S HN 0.003 nan 8.310 nan 0.000 0.482 289 P HA -0.000 nan 4.420 nan 0.000 0.228 289 P C 0.949 178.000 177.300 -0.415 0.000 1.151 289 P CA 0.777 63.251 63.100 -1.044 0.000 0.770 289 P CB 0.034 31.071 31.700 -1.104 0.000 0.786 290 A N -0.429 122.237 122.820 -0.257 0.000 2.169 290 A HA -0.021 4.299 4.320 -0.000 0.000 0.212 290 A C 1.904 179.435 177.584 -0.090 0.000 1.153 290 A CA 0.764 52.721 52.037 -0.132 0.000 0.756 290 A CB -0.419 18.527 19.000 -0.090 0.000 0.813 290 A HN 0.049 nan 8.150 nan 0.000 0.471 291 Q N -0.381 119.365 119.800 -0.090 0.000 2.220 291 Q HA 0.300 4.640 4.340 -0.000 0.000 0.205 291 Q C 1.473 177.457 176.000 -0.027 0.000 0.865 291 Q CA -0.044 55.733 55.803 -0.042 0.000 0.960 291 Q CB -0.066 28.664 28.738 -0.014 0.000 1.097 291 Q HN 0.654 nan 8.270 nan 0.000 0.493 292 L N -0.239 120.954 121.223 -0.049 0.000 1.989 292 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 292 L C 2.169 179.031 176.870 -0.014 0.000 1.071 292 L CA 1.771 56.599 54.840 -0.020 0.000 0.749 292 L CB -0.874 41.165 42.059 -0.033 0.000 0.890 292 L HN 0.331 nan 8.230 nan 0.000 0.431 293 G N -0.422 108.359 108.800 -0.031 0.000 2.491 293 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.218 293 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.218 293 G C 1.661 176.561 174.900 0.001 0.000 1.180 293 G CA 1.637 46.715 45.100 -0.035 0.000 0.774 293 G HN 0.477 nan 8.290 nan 0.000 0.562 294 T N -1.557 112.991 114.554 -0.011 0.000 2.777 294 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 294 T C 2.304 177.058 174.700 0.090 0.000 1.040 294 T CA 2.231 64.339 62.100 0.013 0.000 1.141 294 T CB -0.892 67.958 68.868 -0.031 0.000 0.868 294 T HN 0.185 nan 8.240 nan 0.000 0.444 295 T N 2.074 116.663 114.554 0.058 0.000 2.595 295 T HA 0.004 4.354 4.350 -0.000 0.000 0.264 295 T C 1.804 176.559 174.700 0.092 0.000 1.058 295 T CA 1.572 63.715 62.100 0.072 0.000 1.166 295 T CB -0.605 68.297 68.868 0.057 0.000 0.863 295 T HN 0.435 nan 8.240 nan 0.000 0.415 296 I N -0.023 120.585 120.570 0.063 0.000 2.454 296 I HA -0.182 3.988 4.170 -0.000 0.000 0.254 296 I C 2.169 178.304 176.117 0.030 0.000 1.156 296 I CA 1.211 62.541 61.300 0.049 0.000 1.433 296 I CB -0.144 37.834 38.000 -0.037 0.000 1.082 296 I HN 0.291 nan 8.210 nan 0.000 0.432 297 Y N 1.793 122.048 120.300 -0.076 0.000 2.181 297 Y HA -0.272 4.278 4.550 -0.000 0.000 0.288 297 Y C 2.320 178.244 175.900 0.040 0.000 1.146 297 Y CA 1.802 59.860 58.100 -0.070 0.000 1.164 297 Y CB -0.156 38.262 38.460 -0.070 0.000 0.982 297 Y HN 0.050 nan 8.280 nan 0.000 0.515 298 K N -0.254 120.287 120.400 0.236 0.000 2.097 298 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 298 K C 1.889 178.554 176.600 0.108 0.000 1.050 298 K CA 1.387 57.777 56.287 0.171 0.000 0.938 298 K CB -0.091 32.495 32.500 0.143 0.000 0.718 298 K HN 0.269 nan 8.250 nan 0.000 0.442 299 E N 0.486 120.768 120.200 0.136 0.000 2.077 299 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 299 E C 1.900 178.589 176.600 0.148 0.000 0.989 299 E CA 1.213 57.697 56.400 0.141 0.000 0.800 299 E CB -0.265 29.543 29.700 0.180 0.000 0.746 299 E HN 0.231 nan 8.360 nan 0.000 0.452 300 F N 1.314 121.197 119.950 -0.111 0.000 2.234 300 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 300 F C 2.434 178.134 175.800 -0.166 0.000 1.087 300 F CA 0.901 58.812 58.000 -0.149 0.000 1.340 300 F CB -0.313 38.556 39.000 -0.218 0.000 1.031 300 F HN 0.105 nan 8.300 nan 0.000 0.500 301 E N 0.585 120.784 120.200 -0.001 0.000 2.028 301 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 301 E C 1.978 178.574 176.600 -0.007 0.000 0.988 301 E CA 1.175 57.552 56.400 -0.038 0.000 0.799 301 E CB -0.038 29.660 29.700 -0.003 0.000 0.755 301 E HN 0.257 nan 8.360 nan 0.000 0.447 302 K N -0.085 120.321 120.400 0.010 0.000 2.442 302 K HA -0.132 4.188 4.320 -0.000 0.000 0.200 302 K C 1.189 177.776 176.600 -0.023 0.000 1.045 302 K CA 0.971 57.259 56.287 0.003 0.000 0.937 302 K CB -0.012 32.495 32.500 0.012 0.000 0.757 302 K HN 0.088 nan 8.250 nan 0.000 0.474 303 R N 0.393 120.863 120.500 -0.049 0.000 2.629 303 R HA 0.152 4.492 4.340 -0.000 0.000 0.386 303 R C -0.581 175.671 176.300 -0.080 0.000 1.071 303 R CA -0.209 55.845 56.100 -0.077 0.000 1.104 303 R CB 0.407 30.630 30.300 -0.130 0.000 1.370 303 R HN 0.009 nan 8.270 nan 0.000 0.574 304 K N 0.670 121.038 120.400 -0.053 0.000 3.003 304 K HA -0.226 4.094 4.320 -0.000 0.000 0.257 304 K C 0.447 177.012 176.600 -0.058 0.000 0.958 304 K CA 0.839 57.101 56.287 -0.043 0.000 0.707 304 K CB -0.983 31.497 32.500 -0.032 0.000 1.279 304 K HN 0.355 nan 8.250 nan 0.000 0.479 305 M N -0.086 119.463 119.600 -0.085 0.000 2.428 305 M HA 0.123 4.603 4.480 -0.000 0.000 0.239 305 M C 0.700 177.006 176.300 0.009 0.000 1.121 305 M CA 0.211 55.446 55.300 -0.108 0.000 1.019 305 M CB 0.234 32.628 32.600 -0.344 0.000 1.485 305 M HN 0.179 nan 8.290 nan 0.000 0.484 306 L N 0.000 121.222 121.223 -0.002 0.000 2.949 306 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 306 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 306 L CB 0.000 41.999 42.059 -0.101 0.000 0.961 306 L HN 0.000 nan 8.230 nan 0.000 0.502