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 2fpi_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 PPGRRMGXAG 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 0.000 174.664 174.600 0.107 0.000 1.055 2 S CA 0.000 58.240 58.200 0.066 0.000 1.107 2 S CB 0.000 63.230 63.200 0.049 0.000 0.593 3 Y N 1.692 121.986 120.300 -0.009 0.000 2.314 3 Y HA 0.076 4.625 4.550 -0.002 0.000 0.294 3 Y C 2.566 178.464 175.900 -0.002 0.000 1.119 3 Y CA 2.416 60.510 58.100 -0.009 0.000 1.179 3 Y CB -0.923 37.523 38.460 -0.023 0.000 1.025 3 Y HN 0.883 nan 8.280 nan 0.000 0.541 4 T N 0.468 115.033 114.554 0.019 0.000 2.653 4 T HA -0.322 4.027 4.350 -0.003 0.000 0.268 4 T C 2.054 176.689 174.700 -0.108 0.000 1.035 4 T CA 1.722 63.788 62.100 -0.056 0.000 1.154 4 T CB -1.100 67.772 68.868 0.005 0.000 0.862 4 T HN 0.412 nan 8.240 nan 0.000 0.441 5 A N 1.538 124.322 122.820 -0.059 0.000 2.272 5 A HA 0.015 4.333 4.320 -0.003 0.000 0.213 5 A C 2.337 179.880 177.584 -0.068 0.000 1.183 5 A CA 1.521 53.528 52.037 -0.051 0.000 0.719 5 A CB -0.732 18.261 19.000 -0.012 0.000 0.771 5 A HN 0.636 nan 8.150 nan 0.000 0.484 6 S N -1.602 114.025 115.700 -0.121 0.000 2.539 6 S HA 0.129 4.597 4.470 -0.003 0.000 0.221 6 S C 1.521 176.079 174.600 -0.069 0.000 0.987 6 S CA -0.008 58.196 58.200 0.005 0.000 0.929 6 S CB -0.195 62.981 63.200 -0.041 0.000 0.832 6 S HN 0.573 nan 8.310 nan 0.000 0.492 7 R N 2.491 122.881 120.500 -0.183 0.000 2.119 7 R HA -0.179 4.160 4.340 -0.003 0.000 0.246 7 R C 2.273 178.511 176.300 -0.104 0.000 1.146 7 R CA 2.019 58.019 56.100 -0.167 0.000 0.962 7 R CB -0.546 29.658 30.300 -0.159 0.000 0.863 7 R HN 0.752 nan 8.270 nan 0.000 0.442 8 K N 0.010 120.334 120.400 -0.127 0.000 2.218 8 K HA -0.194 4.124 4.320 -0.003 0.000 0.205 8 K C 1.422 177.958 176.600 -0.106 0.000 1.046 8 K CA 1.777 57.989 56.287 -0.125 0.000 0.933 8 K CB -0.436 31.950 32.500 -0.190 0.000 0.728 8 K HN 0.399 nan 8.250 nan 0.000 0.454 9 H N 0.725 119.775 119.070 -0.034 0.000 2.518 9 H HA -0.009 4.546 4.556 -0.002 0.000 0.289 9 H C 2.013 177.343 175.328 0.003 0.000 1.051 9 H CA 1.157 57.196 56.048 -0.014 0.000 1.280 9 H CB -0.082 29.656 29.762 -0.040 0.000 1.380 9 H HN 0.225 nan 8.280 nan 0.000 0.566 10 L N -0.156 121.115 121.223 0.079 0.000 2.131 10 L HA -0.188 4.150 4.340 -0.003 0.000 0.210 10 L C 1.027 177.930 176.870 0.055 0.000 1.092 10 L CA 0.652 55.506 54.840 0.023 0.000 0.759 10 L CB -0.385 41.632 42.059 -0.070 0.000 0.903 10 L HN 0.146 nan 8.230 nan 0.000 0.435 11 Y N 1.635 121.944 120.300 0.014 0.000 2.734 11 Y HA 0.131 4.682 4.550 0.001 0.000 0.353 11 Y C 0.597 176.522 175.900 0.042 0.000 1.244 11 Y CA -1.442 56.681 58.100 0.038 0.000 1.950 11 Y CB -0.837 37.640 38.460 0.029 0.000 2.028 11 Y HN -0.122 nan 8.280 nan 0.000 0.421 12 V N 0.680 120.735 119.914 0.235 0.000 3.139 12 V HA 0.374 4.493 4.120 -0.003 0.000 0.307 12 V C -0.130 176.092 176.094 0.215 0.000 1.095 12 V CA -0.315 62.091 62.300 0.177 0.000 1.160 12 V CB 1.245 33.133 31.823 0.107 0.000 1.003 12 V HN 0.577 nan 8.190 nan 0.000 0.489 13 D N 0.089 120.573 120.400 0.140 0.000 2.692 13 D HA 0.256 4.895 4.640 -0.003 0.000 0.303 13 D C 0.439 176.787 176.300 0.081 0.000 1.278 13 D CA -0.326 53.747 54.000 0.120 0.000 0.852 13 D CB 1.017 41.867 40.800 0.083 0.000 1.375 13 D HN 0.607 nan 8.370 nan 0.000 0.453 14 K N -0.619 119.820 120.400 0.064 0.000 2.362 14 K HA -0.141 4.177 4.320 -0.003 0.000 0.202 14 K C 0.621 177.241 176.600 0.033 0.000 1.045 14 K CA 1.173 57.487 56.287 0.045 0.000 0.936 14 K CB -0.421 32.096 32.500 0.029 0.000 0.747 14 K HN 0.175 nan 8.250 nan 0.000 0.467 15 N N 0.551 119.270 118.700 0.031 0.000 2.424 15 N HA -0.017 4.721 4.740 -0.003 0.000 0.178 15 N C -0.251 175.275 175.510 0.026 0.000 1.060 15 N CA 0.582 53.645 53.050 0.022 0.000 0.901 15 N CB 0.184 38.680 38.487 0.014 0.000 0.979 15 N HN 0.169 nan 8.380 nan 0.000 0.451 16 T N 2.634 117.211 114.554 0.038 0.000 2.834 16 T HA 0.133 4.481 4.350 -0.003 0.000 0.298 16 T C 0.306 175.022 174.700 0.026 0.000 0.966 16 T CA -0.004 62.118 62.100 0.038 0.000 1.141 16 T CB 0.587 69.488 68.868 0.054 0.000 0.905 16 T HN 0.096 nan 8.240 nan 0.000 0.535 17 K N 2.515 122.921 120.400 0.011 0.000 2.235 17 K HA 0.636 4.954 4.320 -0.003 0.000 0.266 17 K C -0.998 175.591 176.600 -0.018 0.000 0.980 17 K CA -0.918 55.367 56.287 -0.004 0.000 0.849 17 K CB 1.501 33.992 32.500 -0.014 0.000 1.098 17 K HN 0.248 nan 8.250 nan 0.000 0.445 18 V N 3.628 123.529 119.914 -0.023 0.000 2.581 18 V HA 0.514 4.633 4.120 -0.003 0.000 0.303 18 V C 0.044 176.091 176.094 -0.080 0.000 1.041 18 V CA -1.058 61.221 62.300 -0.034 0.000 0.907 18 V CB 1.172 32.992 31.823 -0.004 0.000 0.994 18 V HN 0.801 nan 8.190 nan 0.000 0.442 19 I N 1.073 121.584 120.570 -0.098 0.000 2.509 19 I HA 0.694 4.862 4.170 -0.003 0.000 0.293 19 I C -0.375 175.680 176.117 -0.103 0.000 1.020 19 I CA -0.490 60.714 61.300 -0.160 0.000 1.088 19 I CB 1.808 39.690 38.000 -0.197 0.000 1.267 19 I HN 0.685 nan 8.210 nan 0.000 0.430 20 C N 6.519 125.729 119.300 -0.149 0.000 2.223 20 C HA 0.392 4.851 4.460 -0.003 0.000 0.324 20 C C 0.234 175.258 174.990 0.058 0.000 1.196 20 C CA -0.287 58.732 59.018 0.002 0.000 1.628 20 C CB 0.021 27.765 27.740 0.006 0.000 2.229 20 C HN 0.884 nan 8.230 nan 0.000 0.486 21 Q N 3.983 123.850 119.800 0.111 0.000 2.281 21 Q HA 0.417 4.755 4.340 -0.003 0.000 0.267 21 Q C 0.985 177.104 176.000 0.198 0.000 1.053 21 Q CA 0.788 56.664 55.803 0.121 0.000 0.905 21 Q CB 0.878 29.670 28.738 0.090 0.000 1.195 21 Q HN 1.244 nan 8.270 nan 0.000 0.398 22 G N 2.567 111.486 108.800 0.198 0.000 2.309 22 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.183 22 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.183 22 G C -0.101 174.948 174.900 0.249 0.000 1.063 22 G CA -0.389 44.837 45.100 0.210 0.000 0.768 22 G HN 0.621 nan 8.290 nan 0.000 0.490 23 F N 1.955 121.928 119.950 0.039 0.000 2.102 23 F HA -0.043 4.483 4.527 -0.002 0.000 0.298 23 F C 2.694 178.408 175.800 -0.145 0.000 1.105 23 F CA 2.688 60.691 58.000 0.005 0.000 1.239 23 F CB -0.598 38.429 39.000 0.045 0.000 0.991 23 F HN 0.420 nan 8.300 nan 0.000 0.474 24 T N -1.881 112.498 114.554 -0.292 0.000 3.113 24 T HA 0.241 4.589 4.350 -0.003 0.000 0.256 24 T C 1.348 175.913 174.700 -0.226 0.000 1.131 24 T CA 0.310 62.048 62.100 -0.603 0.000 1.074 24 T CB -1.140 67.424 68.868 -0.506 0.000 0.944 24 T HN 0.286 nan 8.240 nan 0.000 0.516 25 G N 1.280 110.044 108.800 -0.060 0.000 2.484 25 G HA2 0.176 4.134 3.960 -0.003 0.000 0.235 25 G HA3 0.176 4.134 3.960 -0.003 0.000 0.235 25 G C 0.679 175.594 174.900 0.025 0.000 1.282 25 G CA -0.463 44.645 45.100 0.013 0.000 0.857 25 G HN 0.411 nan 8.290 nan 0.000 0.571 26 K N 0.369 120.791 120.400 0.036 0.000 2.366 26 K HA -0.169 4.149 4.320 -0.003 0.000 0.202 26 K C 1.971 178.607 176.600 0.060 0.000 1.045 26 K CA 1.601 57.913 56.287 0.043 0.000 0.934 26 K CB 0.031 32.551 32.500 0.034 0.000 0.746 26 K HN 0.569 nan 8.250 nan 0.000 0.470 27 Q N -1.070 118.778 119.800 0.082 0.000 2.263 27 Q HA 0.037 4.375 4.340 -0.003 0.000 0.196 27 Q C 2.214 178.190 176.000 -0.040 0.000 0.965 27 Q CA 1.281 57.146 55.803 0.104 0.000 0.851 27 Q CB -0.268 28.623 28.738 0.256 0.000 0.948 27 Q HN 0.463 nan 8.270 nan 0.000 0.516 28 G N 0.602 109.347 108.800 -0.092 0.000 2.501 28 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.220 28 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.220 28 G C 1.323 176.255 174.900 0.053 0.000 1.114 28 G CA 1.483 46.478 45.100 -0.175 0.000 0.757 28 G HN 0.261 nan 8.290 nan 0.000 0.559 29 T N 0.440 115.041 114.554 0.079 0.000 2.643 29 T HA -0.065 4.283 4.350 -0.003 0.000 0.256 29 T C 1.876 176.605 174.700 0.049 0.000 1.061 29 T CA 0.961 63.140 62.100 0.132 0.000 1.163 29 T CB -0.395 68.551 68.868 0.130 0.000 0.865 29 T HN 0.197 nan 8.240 nan 0.000 0.407 30 F N 1.796 121.669 119.950 -0.130 0.000 2.115 30 F HA -0.282 4.244 4.527 -0.003 0.000 0.300 30 F C 2.484 178.111 175.800 -0.288 0.000 1.092 30 F CA 1.774 59.636 58.000 -0.229 0.000 1.245 30 F CB -0.296 38.501 39.000 -0.339 0.000 0.995 30 F HN 0.341 nan 8.300 nan 0.000 0.481 31 H N -1.391 117.692 119.070 0.020 0.000 2.502 31 H HA 0.041 4.595 4.556 -0.003 0.000 0.283 31 H C 2.436 177.718 175.328 -0.076 0.000 1.015 31 H CA 1.196 57.215 56.048 -0.049 0.000 1.298 31 H CB -0.343 29.384 29.762 -0.058 0.000 1.411 31 H HN 0.265 nan 8.280 nan 0.000 0.556 32 S N 0.760 116.481 115.700 0.035 0.000 2.395 32 S HA -0.103 4.365 4.470 -0.003 0.000 0.225 32 S C 2.075 176.685 174.600 0.016 0.000 1.027 32 S CA 0.704 58.959 58.200 0.091 0.000 0.965 32 S CB 0.058 63.431 63.200 0.288 0.000 0.812 32 S HN 0.510 nan 8.310 nan 0.000 0.482 33 Q N 0.942 120.690 119.800 -0.087 0.000 2.119 33 Q HA -0.026 4.312 4.340 -0.003 0.000 0.201 33 Q C 2.213 178.124 176.000 -0.149 0.000 0.972 33 Q CA 0.933 56.653 55.803 -0.137 0.000 0.847 33 Q CB -0.115 28.484 28.738 -0.231 0.000 0.903 33 Q HN 0.445 nan 8.270 nan 0.000 0.433 34 Q N -0.084 119.585 119.800 -0.217 0.000 2.187 34 Q HA 0.019 4.358 4.340 -0.003 0.000 0.199 34 Q C 2.058 178.066 176.000 0.015 0.000 0.957 34 Q CA 1.191 56.911 55.803 -0.139 0.000 0.857 34 Q CB -0.041 28.580 28.738 -0.194 0.000 0.929 34 Q HN 0.404 nan 8.270 nan 0.000 0.453 35 A N 0.890 123.735 122.820 0.041 0.000 1.929 35 A HA -0.067 4.251 4.320 -0.003 0.000 0.216 35 A C 2.174 179.822 177.584 0.106 0.000 1.176 35 A CA 0.735 52.826 52.037 0.091 0.000 0.628 35 A CB -0.504 18.548 19.000 0.086 0.000 0.816 35 A HN 0.247 nan 8.150 nan 0.000 0.444 36 L N -1.137 120.122 121.223 0.060 0.000 2.072 36 L HA -0.153 4.185 4.340 -0.003 0.000 0.205 36 L C 2.595 179.491 176.870 0.043 0.000 1.079 36 L CA 1.593 56.461 54.840 0.047 0.000 0.752 36 L CB -0.473 41.602 42.059 0.026 0.000 0.906 36 L HN 0.417 nan 8.230 nan 0.000 0.436 37 E N -0.248 119.973 120.200 0.035 0.000 2.023 37 E HA -0.301 4.047 4.350 -0.003 0.000 0.196 37 E C 2.067 178.704 176.600 0.062 0.000 1.003 37 E CA 1.677 58.094 56.400 0.028 0.000 0.809 37 E CB -0.329 29.378 29.700 0.012 0.000 0.755 37 E HN 0.338 nan 8.360 nan 0.000 0.449 38 Y N -0.516 119.780 120.300 -0.007 0.000 2.102 38 Y HA -0.206 4.342 4.550 -0.003 0.000 0.280 38 Y C 1.285 177.189 175.900 0.007 0.000 1.178 38 Y CA 2.150 60.254 58.100 0.007 0.000 1.146 38 Y CB 0.024 38.490 38.460 0.009 0.000 0.968 38 Y HN 0.169 nan 8.280 nan 0.000 0.504 39 G N -0.288 108.543 108.800 0.052 0.000 2.244 39 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.163 39 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.163 39 G C -0.184 174.747 174.900 0.052 0.000 1.064 39 G CA -0.029 45.056 45.100 -0.024 0.000 0.757 39 G HN 0.369 nan 8.290 nan 0.000 0.484 40 T N 0.182 114.805 114.554 0.114 0.000 2.902 40 T HA 0.335 4.684 4.350 -0.003 0.000 0.283 40 T C 0.975 175.711 174.700 0.059 0.000 1.009 40 T CA -0.345 61.820 62.100 0.107 0.000 1.051 40 T CB 0.938 69.887 68.868 0.136 0.000 0.999 40 T HN 0.264 nan 8.240 nan 0.000 0.474 41 N N 2.803 121.531 118.700 0.046 0.000 2.926 41 N HA 0.032 4.770 4.740 -0.003 0.000 0.284 41 N C -0.175 175.341 175.510 0.010 0.000 1.303 41 N CA -0.403 52.662 53.050 0.025 0.000 1.062 41 N CB -0.175 38.324 38.487 0.021 0.000 1.389 41 N HN 0.283 nan 8.380 nan 0.000 0.538 42 L N 2.119 123.349 121.223 0.012 0.000 2.600 42 L HA -0.002 4.336 4.340 -0.003 0.000 0.278 42 L C 1.274 178.126 176.870 -0.030 0.000 1.139 42 L CA 0.286 55.116 54.840 -0.017 0.000 0.933 42 L CB 0.738 42.795 42.059 -0.003 0.000 1.266 42 L HN 0.113 nan 8.230 nan 0.000 0.471 43 V N 3.338 123.218 119.914 -0.056 0.000 2.649 43 V HA 0.534 4.652 4.120 -0.003 0.000 0.248 43 V C 0.951 177.021 176.094 -0.039 0.000 1.054 43 V CA 1.455 63.733 62.300 -0.037 0.000 1.073 43 V CB -0.249 31.545 31.823 -0.048 0.000 0.699 43 V HN 0.861 nan 8.190 nan 0.000 0.463 44 G N -1.030 107.666 108.800 -0.173 0.000 3.074 44 G HA2 0.569 4.527 3.960 -0.003 0.000 0.127 44 G HA3 0.569 4.527 3.960 -0.003 0.000 0.127 44 G C 0.117 174.549 174.900 -0.779 0.000 1.216 44 G CA 0.175 45.126 45.100 -0.249 0.000 1.390 44 G HN 1.622 nan 8.290 nan 0.000 0.676 45 G N -0.975 107.600 108.800 -0.375 0.000 2.322 45 G HA2 0.583 4.541 3.960 -0.003 0.000 0.289 45 G HA3 0.583 4.541 3.960 -0.003 0.000 0.289 45 G C -0.434 174.552 174.900 0.143 0.000 1.687 45 G CA 0.725 45.624 45.100 -0.335 0.000 0.944 45 G HN 1.612 nan 8.290 nan 0.000 0.718 46 T N -1.309 113.320 114.554 0.126 0.000 2.902 46 T HA 0.840 5.188 4.350 -0.003 0.000 0.280 46 T C 0.031 174.845 174.700 0.190 0.000 0.992 46 T CA -0.140 62.069 62.100 0.182 0.000 1.015 46 T CB 2.154 71.084 68.868 0.103 0.000 1.044 46 T HN 1.314 nan 8.240 nan 0.000 0.520 47 T N 2.575 117.216 114.554 0.146 0.000 4.033 47 T HA 0.256 4.604 4.350 -0.003 0.000 0.253 47 T C -3.031 171.701 174.700 0.054 0.000 0.614 47 T CA -0.739 61.416 62.100 0.091 0.000 0.886 47 T CB 0.706 69.622 68.868 0.081 0.000 1.286 47 T HN 0.489 nan 8.240 nan 0.000 0.479 48 P HA 0.315 nan 4.420 nan 0.000 0.261 48 P C 1.149 178.444 177.300 -0.007 0.000 1.173 48 P CA 1.681 64.786 63.100 0.008 0.000 0.760 48 P CB 0.441 32.130 31.700 -0.018 0.000 0.783 49 G N 3.330 112.127 108.800 -0.005 0.000 3.047 49 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.203 49 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.203 49 G C 0.918 175.811 174.900 -0.012 0.000 1.444 49 G CA -0.114 44.978 45.100 -0.014 0.000 1.020 49 G HN 0.495 nan 8.290 nan 0.000 0.563 50 K N 1.732 122.126 120.400 -0.011 0.000 2.458 50 K HA 0.299 4.618 4.320 -0.003 0.000 0.194 50 K C 1.653 178.249 176.600 -0.007 0.000 1.024 50 K CA 0.385 56.663 56.287 -0.015 0.000 1.108 50 K CB 0.065 32.548 32.500 -0.029 0.000 0.846 50 K HN 0.468 nan 8.250 nan 0.000 0.518 51 G N 0.935 109.740 108.800 0.008 0.000 2.720 51 G HA2 -0.022 3.937 3.960 -0.003 0.000 0.262 51 G HA3 -0.022 3.937 3.960 -0.003 0.000 0.262 51 G C 0.606 175.468 174.900 -0.063 0.000 0.705 51 G CA 0.646 45.752 45.100 0.011 0.000 2.018 51 G HN 0.432 nan 8.290 nan 0.000 0.570 52 G N -0.696 108.039 108.800 -0.109 0.000 4.476 52 G HA2 0.023 3.981 3.960 -0.003 0.000 0.169 52 G HA3 0.023 3.981 3.960 -0.003 0.000 0.169 52 G C 0.744 175.559 174.900 -0.141 0.000 0.802 52 G CA -0.384 44.618 45.100 -0.163 0.000 0.782 52 G HN 0.325 nan 8.290 nan 0.000 0.461 53 K N 0.871 121.220 120.400 -0.084 0.000 2.731 53 K HA 0.608 4.927 4.320 -0.003 0.000 0.284 53 K C 0.118 176.708 176.600 -0.017 0.000 1.027 53 K CA 0.407 56.668 56.287 -0.043 0.000 1.040 53 K CB 0.182 32.671 32.500 -0.018 0.000 1.334 53 K HN 0.306 nan 8.250 nan 0.000 0.498 54 T N -1.171 113.401 114.554 0.030 0.000 2.879 54 T HA 0.350 4.698 4.350 -0.003 0.000 0.290 54 T C -1.123 173.646 174.700 0.115 0.000 0.993 54 T CA -0.807 61.344 62.100 0.085 0.000 0.975 54 T CB 1.180 70.078 68.868 0.049 0.000 0.981 54 T HN 0.548 nan 8.240 nan 0.000 0.439 55 H N 3.027 122.117 119.070 0.034 0.000 2.547 55 H HA 0.592 5.146 4.556 -0.003 0.000 0.342 55 H C 0.438 175.741 175.328 -0.042 0.000 1.048 55 H CA -1.221 54.716 56.048 -0.184 0.000 1.204 55 H CB 0.834 30.143 29.762 -0.754 0.000 1.493 55 H HN 0.853 nan 8.280 nan 0.000 0.511 56 L N 4.226 125.188 121.223 -0.435 0.000 3.717 56 L HA -0.223 4.115 4.340 -0.003 0.000 0.411 56 L C 0.858 177.699 176.870 -0.049 0.000 1.233 56 L CA 0.862 55.544 54.840 -0.264 0.000 0.917 56 L CB -1.404 40.503 42.059 -0.253 0.000 1.902 56 L HN 1.138 nan 8.230 nan 0.000 0.894 57 G N -0.085 108.703 108.800 -0.020 0.000 2.298 57 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.287 57 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.287 57 G C -0.343 174.601 174.900 0.073 0.000 1.075 57 G CA 0.372 45.483 45.100 0.019 0.000 0.960 57 G HN 0.405 nan 8.290 nan 0.000 0.502 58 L N -0.281 121.020 121.223 0.130 0.000 2.643 58 L HA 0.419 4.758 4.340 -0.003 0.000 0.256 58 L C -2.242 174.794 176.870 0.277 0.000 0.931 58 L CA -2.029 52.934 54.840 0.204 0.000 0.895 58 L CB 2.896 45.118 42.059 0.271 0.000 1.430 58 L HN 0.005 nan 8.230 nan 0.000 0.419 59 P HA 0.082 nan 4.420 nan 0.000 0.267 59 P C -1.186 176.329 177.300 0.358 0.000 1.200 59 P CA -0.005 63.215 63.100 0.200 0.000 0.772 59 P CB 1.141 32.989 31.700 0.247 0.000 0.855 60 V N 3.085 123.020 119.914 0.033 0.000 2.709 60 V HA 0.494 4.613 4.120 -0.003 0.000 0.308 60 V C -0.241 175.743 176.094 -0.183 0.000 1.062 60 V CA -0.361 62.068 62.300 0.216 0.000 0.901 60 V CB 1.429 33.379 31.823 0.211 0.000 1.003 60 V HN 0.368 nan 8.190 nan 0.000 0.425 61 F N 1.256 121.258 119.950 0.087 0.000 2.611 61 F HA 0.571 5.097 4.527 -0.003 0.000 0.324 61 F C 1.161 176.986 175.800 0.042 0.000 1.061 61 F CA -1.349 56.681 58.000 0.049 0.000 0.954 61 F CB 1.359 40.378 39.000 0.031 0.000 1.301 61 F HN 0.296 nan 8.300 nan 0.000 0.482 62 N N -0.523 118.284 118.700 0.178 0.000 2.416 62 N HA -0.012 4.726 4.740 -0.003 0.000 0.177 62 N C 0.354 175.924 175.510 0.100 0.000 1.036 62 N CA 0.940 54.052 53.050 0.103 0.000 0.901 62 N CB 0.234 38.756 38.487 0.058 0.000 0.976 62 N HN 0.801 nan 8.380 nan 0.000 0.444 63 T N -4.335 110.295 114.554 0.127 0.000 2.865 63 T HA 0.423 4.771 4.350 -0.003 0.000 0.294 63 T C 1.215 175.949 174.700 0.057 0.000 1.119 63 T CA -0.765 61.383 62.100 0.079 0.000 1.007 63 T CB 1.371 70.272 68.868 0.055 0.000 1.225 63 T HN -0.274 nan 8.240 nan 0.000 0.515 64 V N 1.222 121.147 119.914 0.019 0.000 2.255 64 V HA -0.018 4.100 4.120 -0.003 0.000 0.243 64 V C 2.807 178.877 176.094 -0.039 0.000 1.038 64 V CA 2.159 64.446 62.300 -0.023 0.000 1.008 64 V CB -0.930 30.884 31.823 -0.015 0.000 0.645 64 V HN 1.043 nan 8.190 nan 0.000 0.449 65 K N 0.760 121.152 120.400 -0.013 0.000 2.107 65 K HA -0.268 4.050 4.320 -0.003 0.000 0.211 65 K C 1.777 178.371 176.600 -0.010 0.000 1.049 65 K CA 2.169 58.450 56.287 -0.011 0.000 0.927 65 K CB -0.413 32.091 32.500 0.006 0.000 0.714 65 K HN 0.637 nan 8.250 nan 0.000 0.452 66 E N -0.571 119.641 120.200 0.020 0.000 1.987 66 E HA -0.132 4.216 4.350 -0.003 0.000 0.200 66 E C 1.955 178.537 176.600 -0.031 0.000 0.990 66 E CA 1.024 57.465 56.400 0.068 0.000 0.859 66 E CB -0.497 29.321 29.700 0.198 0.000 0.805 66 E HN 0.391 nan 8.360 nan 0.000 0.499 67 A N 1.446 124.149 122.820 -0.196 0.000 2.082 67 A HA -0.383 3.936 4.320 -0.003 0.000 0.224 67 A C 1.949 179.242 177.584 -0.485 0.000 1.179 67 A CA 2.359 53.868 52.037 -0.881 0.000 0.670 67 A CB -0.783 17.541 19.000 -1.127 0.000 0.817 67 A HN 0.235 nan 8.150 nan 0.000 0.475 68 K N -0.392 119.865 120.400 -0.239 0.000 1.963 68 K HA -0.194 4.124 4.320 -0.003 0.000 0.216 68 K C 1.889 178.420 176.600 -0.115 0.000 1.045 68 K CA 1.612 57.806 56.287 -0.155 0.000 0.954 68 K CB -0.315 32.131 32.500 -0.090 0.000 0.732 68 K HN 0.584 nan 8.250 nan 0.000 0.442 69 E N 0.528 120.689 120.200 -0.064 0.000 2.028 69 E HA -0.294 4.054 4.350 -0.003 0.000 0.217 69 E C 2.257 178.847 176.600 -0.016 0.000 1.039 69 E CA 1.871 58.257 56.400 -0.024 0.000 0.882 69 E CB -0.222 29.479 29.700 0.002 0.000 0.794 69 E HN 0.318 nan 8.360 nan 0.000 0.488 70 Q N -0.598 119.212 119.800 0.016 0.000 2.124 70 Q HA -0.251 4.088 4.340 -0.003 0.000 0.215 70 Q C 2.342 178.364 176.000 0.036 0.000 1.015 70 Q CA 2.651 58.503 55.803 0.082 0.000 0.890 70 Q CB -0.642 28.260 28.738 0.273 0.000 0.966 70 Q HN 0.523 nan 8.270 nan 0.000 0.412 71 T N -4.704 109.803 114.554 -0.078 0.000 3.086 71 T HA 0.375 4.723 4.350 -0.003 0.000 0.250 71 T C 1.339 176.005 174.700 -0.056 0.000 1.074 71 T CA 0.892 62.951 62.100 -0.068 0.000 0.988 71 T CB 0.788 69.566 68.868 -0.150 0.000 0.988 71 T HN 0.503 nan 8.240 nan 0.000 0.530 72 G N 2.101 110.869 108.800 -0.053 0.000 2.507 72 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.240 72 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.240 72 G C 0.742 175.614 174.900 -0.047 0.000 1.119 72 G CA 0.220 45.298 45.100 -0.036 0.000 0.664 72 G HN 1.670 nan 8.290 nan 0.000 0.516 73 A N -0.286 122.494 122.820 -0.065 0.000 2.551 73 A HA 0.284 4.603 4.320 -0.003 0.000 0.234 73 A C 1.536 179.090 177.584 -0.050 0.000 1.365 73 A CA 2.454 54.451 52.037 -0.067 0.000 1.311 73 A CB -0.142 18.792 19.000 -0.111 0.000 0.999 73 A HN 2.174 nan 8.150 nan 0.000 0.464 74 T N -1.397 113.137 114.554 -0.033 0.000 3.058 74 T HA 0.612 4.961 4.350 -0.003 0.000 0.278 74 T C 0.120 174.806 174.700 -0.022 0.000 0.974 74 T CA 0.698 62.787 62.100 -0.018 0.000 0.893 74 T CB 0.065 68.941 68.868 0.014 0.000 1.138 74 T HN 2.156 nan 8.240 nan 0.000 0.529 75 A N 0.637 123.439 122.820 -0.029 0.000 2.520 75 A HA 0.799 5.118 4.320 -0.003 0.000 0.298 75 A C -0.732 176.833 177.584 -0.033 0.000 1.051 75 A CA -0.693 51.329 52.037 -0.025 0.000 0.690 75 A CB 1.914 20.914 19.000 -0.000 0.000 1.281 75 A HN 0.207 nan 8.150 nan 0.000 0.402 76 S N 0.710 116.392 115.700 -0.030 0.000 2.502 76 S HA 0.675 5.143 4.470 -0.003 0.000 0.304 76 S C -1.279 173.320 174.600 -0.003 0.000 1.097 76 S CA -0.453 57.734 58.200 -0.022 0.000 1.045 76 S CB 1.303 64.486 63.200 -0.029 0.000 1.019 76 S HN 1.814 nan 8.310 nan 0.000 0.481 77 V N 6.691 126.624 119.914 0.032 0.000 2.604 77 V HA 0.670 4.788 4.120 -0.003 0.000 0.305 77 V C -1.083 175.059 176.094 0.081 0.000 1.043 77 V CA -0.788 61.536 62.300 0.039 0.000 0.888 77 V CB 1.518 33.408 31.823 0.112 0.000 0.995 77 V HN 0.911 nan 8.190 nan 0.000 0.429 78 I N 6.585 127.129 120.570 -0.043 0.000 2.404 78 I HA 0.421 4.589 4.170 -0.003 0.000 0.293 78 I C -0.826 175.205 176.117 -0.142 0.000 0.992 78 I CA -0.254 61.050 61.300 0.008 0.000 1.149 78 I CB 1.820 39.817 38.000 -0.005 0.000 1.315 78 I HN 0.660 nan 8.210 nan 0.000 0.446 79 Y N 4.173 124.524 120.300 0.084 0.000 2.682 79 Y HA 0.284 4.832 4.550 -0.003 0.000 0.251 79 Y C 0.284 176.248 175.900 0.105 0.000 1.172 79 Y CA -0.368 57.793 58.100 0.102 0.000 1.186 79 Y CB 0.687 39.234 38.460 0.146 0.000 1.216 79 Y HN 0.215 nan 8.280 nan 0.000 0.540 80 V N 3.808 123.844 119.914 0.203 0.000 2.529 80 V HA 0.034 4.152 4.120 -0.003 0.000 0.292 80 V C -1.877 174.316 176.094 0.164 0.000 1.028 80 V CA -1.690 60.724 62.300 0.190 0.000 1.074 80 V CB 0.282 32.211 31.823 0.177 0.000 0.958 80 V HN 0.070 nan 8.190 nan 0.000 0.481 81 P HA 0.017 nan 4.420 nan 0.000 0.267 81 P C -1.909 175.410 177.300 0.032 0.000 1.195 81 P CA -0.763 62.408 63.100 0.118 0.000 0.773 81 P CB -0.154 31.640 31.700 0.157 0.000 0.837 82 P HA -0.227 nan 4.420 nan 0.000 0.222 82 P C -1.215 175.969 177.300 -0.194 0.000 1.159 82 P CA 2.910 65.955 63.100 -0.092 0.000 0.920 82 P CB -1.778 29.871 31.700 -0.085 0.000 0.793 83 P HA -0.102 nan 4.420 nan 0.000 0.220 83 P C 0.830 177.691 177.300 -0.732 0.000 1.148 83 P CA 1.343 64.030 63.100 -0.688 0.000 0.803 83 P CB -0.353 30.690 31.700 -1.095 0.000 0.782 84 F N -1.463 118.495 119.950 0.014 0.000 2.680 84 F HA 0.402 4.927 4.527 -0.003 0.000 0.290 84 F C 2.322 178.130 175.800 0.014 0.000 1.114 84 F CA -0.021 57.988 58.000 0.015 0.000 1.333 84 F CB -1.539 37.474 39.000 0.022 0.000 1.091 84 F HN -0.205 nan 8.300 nan 0.000 0.606 85 A N 0.930 123.829 122.820 0.131 0.000 1.985 85 A HA -0.274 4.045 4.320 -0.003 0.000 0.223 85 A C 2.395 180.011 177.584 0.053 0.000 1.189 85 A CA 2.487 54.572 52.037 0.080 0.000 0.658 85 A CB -1.235 17.783 19.000 0.031 0.000 0.820 85 A HN 0.337 nan 8.150 nan 0.000 0.464 86 A N -1.015 121.827 122.820 0.037 0.000 2.016 86 A HA 0.346 4.664 4.320 -0.003 0.000 0.217 86 A C 2.422 180.029 177.584 0.039 0.000 1.162 86 A CA 1.602 53.653 52.037 0.023 0.000 0.662 86 A CB -0.778 18.224 19.000 0.004 0.000 0.812 86 A HN 1.086 nan 8.150 nan 0.000 0.450 87 A N 0.281 123.145 122.820 0.074 0.000 1.858 87 A HA 0.163 4.481 4.320 -0.003 0.000 0.216 87 A C 2.519 180.139 177.584 0.061 0.000 1.190 87 A CA 2.013 54.097 52.037 0.078 0.000 0.617 87 A CB -1.128 17.950 19.000 0.130 0.000 0.827 87 A HN 1.021 nan 8.150 nan 0.000 0.443 88 A N 0.078 122.943 122.820 0.075 0.000 1.892 88 A HA -0.161 4.157 4.320 -0.003 0.000 0.218 88 A C 2.129 179.732 177.584 0.032 0.000 1.188 88 A CA 1.701 53.772 52.037 0.057 0.000 0.631 88 A CB -0.744 18.300 19.000 0.072 0.000 0.822 88 A HN 0.522 nan 8.150 nan 0.000 0.447 89 I N 0.011 120.596 120.570 0.025 0.000 2.069 89 I HA -0.342 3.826 4.170 -0.003 0.000 0.237 89 I C 2.194 178.315 176.117 0.007 0.000 1.053 89 I CA 1.653 62.959 61.300 0.009 0.000 1.311 89 I CB -0.619 37.382 38.000 0.001 0.000 1.030 89 I HN 0.325 nan 8.210 nan 0.000 0.398 90 N N 0.530 119.237 118.700 0.010 0.000 2.192 90 N HA -0.263 4.475 4.740 -0.003 0.000 0.188 90 N C 1.719 177.235 175.510 0.009 0.000 1.013 90 N CA 1.364 54.419 53.050 0.009 0.000 0.863 90 N CB -0.391 38.104 38.487 0.013 0.000 0.990 90 N HN 0.506 nan 8.380 nan 0.000 0.430 91 E N 0.159 120.368 120.200 0.015 0.000 2.274 91 E HA -0.013 4.335 4.350 -0.003 0.000 0.194 91 E C 1.568 178.169 176.600 0.002 0.000 0.996 91 E CA 0.584 56.991 56.400 0.012 0.000 0.840 91 E CB 0.135 29.847 29.700 0.019 0.000 0.772 91 E HN 0.336 nan 8.360 nan 0.000 0.491 92 A N 0.558 123.377 122.820 -0.001 0.000 1.903 92 A HA -0.009 4.310 4.320 -0.003 0.000 0.213 92 A C 1.952 179.525 177.584 -0.017 0.000 1.185 92 A CA 0.480 52.509 52.037 -0.013 0.000 0.628 92 A CB -0.263 18.728 19.000 -0.014 0.000 0.830 92 A HN 0.225 nan 8.150 nan 0.000 0.446 93 I N 0.475 121.039 120.570 -0.010 0.000 2.493 93 I HA -0.197 3.971 4.170 -0.003 0.000 0.254 93 I C 1.712 177.823 176.117 -0.009 0.000 1.160 93 I CA 1.112 62.406 61.300 -0.010 0.000 1.445 93 I CB -0.297 37.701 38.000 -0.003 0.000 1.086 93 I HN 0.201 nan 8.210 nan 0.000 0.433 94 D N 1.397 121.793 120.400 -0.006 0.000 2.078 94 D HA -0.096 4.542 4.640 -0.003 0.000 0.193 94 D C 2.076 178.371 176.300 -0.007 0.000 0.990 94 D CA 1.713 55.711 54.000 -0.003 0.000 0.827 94 D CB -0.211 40.589 40.800 0.001 0.000 0.975 94 D HN 0.334 nan 8.370 nan 0.000 0.451 95 A N 0.803 123.616 122.820 -0.012 0.000 2.236 95 A HA -0.067 4.252 4.320 -0.003 0.000 0.214 95 A C 0.110 177.679 177.584 -0.025 0.000 1.287 95 A CA 0.252 52.279 52.037 -0.017 0.000 0.909 95 A CB -0.963 18.024 19.000 -0.023 0.000 0.839 95 A HN 0.302 nan 8.150 nan 0.000 0.486 96 E N -0.843 119.343 120.200 -0.024 0.000 2.238 96 E HA -0.171 4.177 4.350 -0.003 0.000 0.219 96 E C -0.455 176.111 176.600 -0.057 0.000 1.275 96 E CA 0.435 56.816 56.400 -0.033 0.000 0.714 96 E CB -1.919 27.769 29.700 -0.020 0.000 1.154 96 E HN 0.394 nan 8.360 nan 0.000 0.363 97 V N 0.252 120.126 119.914 -0.067 0.000 2.715 97 V HA -0.009 4.109 4.120 -0.003 0.000 0.299 97 V C -0.973 175.024 176.094 -0.161 0.000 1.054 97 V CA -0.750 61.496 62.300 -0.089 0.000 1.077 97 V CB 0.954 32.734 31.823 -0.072 0.000 0.972 97 V HN 0.113 nan 8.190 nan 0.000 0.484 98 P HA -0.014 nan 4.420 nan 0.000 0.215 98 P C -0.202 176.823 177.300 -0.457 0.000 1.157 98 P CA 0.711 63.519 63.100 -0.487 0.000 0.859 98 P CB 0.242 31.806 31.700 -0.226 0.000 0.786 99 L N -0.745 120.371 121.223 -0.179 0.000 2.381 99 L HA 0.440 4.778 4.340 -0.003 0.000 0.274 99 L C -1.287 175.549 176.870 -0.057 0.000 0.988 99 L CA -0.774 54.013 54.840 -0.088 0.000 0.824 99 L CB 1.971 44.026 42.059 -0.007 0.000 1.263 99 L HN -0.364 nan 8.230 nan 0.000 0.410 100 V N 5.383 125.273 119.914 -0.041 0.000 2.487 100 V HA 0.581 4.699 4.120 -0.003 0.000 0.298 100 V C -0.638 175.440 176.094 -0.025 0.000 1.028 100 V CA -0.737 61.546 62.300 -0.029 0.000 0.860 100 V CB 1.884 33.694 31.823 -0.022 0.000 0.991 100 V HN 0.458 nan 8.190 nan 0.000 0.427 101 V N 3.748 123.640 119.914 -0.037 0.000 2.304 101 V HA 0.261 4.379 4.120 -0.003 0.000 0.278 101 V C -0.083 175.954 176.094 -0.096 0.000 1.018 101 V CA -0.406 61.860 62.300 -0.058 0.000 0.814 101 V CB 1.407 33.197 31.823 -0.056 0.000 1.021 101 V HN 1.016 nan 8.190 nan 0.000 0.440 102 C N 6.584 125.829 119.300 -0.092 0.000 2.246 102 C HA 0.417 4.875 4.460 -0.003 0.000 0.329 102 C C 1.746 176.639 174.990 -0.162 0.000 1.221 102 C CA -0.482 58.466 59.018 -0.116 0.000 1.697 102 C CB -0.790 26.910 27.740 -0.066 0.000 2.312 102 C HN 0.809 nan 8.230 nan 0.000 0.509 103 I N 3.438 123.840 120.570 -0.280 0.000 2.406 103 I HA -0.031 4.137 4.170 -0.003 0.000 0.249 103 I C 1.709 177.719 176.117 -0.179 0.000 1.122 103 I CA 0.865 61.983 61.300 -0.302 0.000 1.431 103 I CB -1.365 36.260 38.000 -0.626 0.000 1.087 103 I HN 0.610 nan 8.210 nan 0.000 0.424 104 T N 3.419 117.883 114.554 -0.151 0.000 2.819 104 T HA -0.123 4.226 4.350 -0.003 0.000 0.282 104 T C 0.443 175.116 174.700 -0.044 0.000 1.013 104 T CA 0.519 62.580 62.100 -0.064 0.000 1.159 104 T CB 0.200 69.052 68.868 -0.027 0.000 1.007 104 T HN 0.293 nan 8.240 nan 0.000 0.514 105 E N 1.239 121.424 120.200 -0.025 0.000 2.214 105 E HA 0.480 4.829 4.350 -0.003 0.000 0.274 105 E C 1.063 177.653 176.600 -0.017 0.000 0.977 105 E CA -0.053 56.334 56.400 -0.021 0.000 0.827 105 E CB 0.628 30.320 29.700 -0.014 0.000 1.130 105 E HN 0.796 nan 8.360 nan 0.000 0.394 106 G N 3.717 112.506 108.800 -0.019 0.000 2.179 106 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.220 106 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.220 106 G C 0.261 175.143 174.900 -0.030 0.000 0.990 106 G CA -0.045 45.041 45.100 -0.023 0.000 0.646 106 G HN 0.544 nan 8.290 nan 0.000 0.517 107 I N 2.883 123.437 120.570 -0.027 0.000 2.683 107 I HA 0.151 4.319 4.170 -0.003 0.000 0.286 107 I C -1.322 174.784 176.117 -0.019 0.000 1.175 107 I CA -1.407 59.875 61.300 -0.030 0.000 1.429 107 I CB 0.492 38.480 38.000 -0.021 0.000 1.371 107 I HN -0.078 nan 8.210 nan 0.000 0.569 108 P HA -0.050 nan 4.420 nan 0.000 0.263 108 P C 0.130 177.429 177.300 -0.002 0.000 1.175 108 P CA 0.206 63.293 63.100 -0.022 0.000 0.761 108 P CB 0.439 32.115 31.700 -0.041 0.000 0.794 109 Q N 1.729 121.543 119.800 0.024 0.000 2.170 109 Q HA -0.231 4.107 4.340 -0.003 0.000 0.203 109 Q C 1.965 177.936 176.000 -0.050 0.000 0.976 109 Q CA 1.256 57.097 55.803 0.064 0.000 0.858 109 Q CB -0.106 28.727 28.738 0.157 0.000 0.907 109 Q HN 0.600 nan 8.270 nan 0.000 0.433 110 Q N 0.780 120.540 119.800 -0.067 0.000 2.124 110 Q HA -0.203 4.135 4.340 -0.003 0.000 0.202 110 Q C 1.141 177.080 176.000 -0.103 0.000 0.977 110 Q CA 1.352 57.088 55.803 -0.111 0.000 0.850 110 Q CB 0.173 28.861 28.738 -0.083 0.000 0.901 110 Q HN 0.294 nan 8.270 nan 0.000 0.429 111 D N 0.058 120.418 120.400 -0.066 0.000 2.103 111 D HA -0.200 4.438 4.640 -0.003 0.000 0.190 111 D C 1.793 178.062 176.300 -0.053 0.000 0.997 111 D CA 1.331 55.300 54.000 -0.051 0.000 0.833 111 D CB -0.127 40.651 40.800 -0.036 0.000 0.961 111 D HN 0.264 nan 8.370 nan 0.000 0.447 112 M N 0.191 119.767 119.600 -0.041 0.000 2.267 112 M HA -0.098 4.381 4.480 -0.003 0.000 0.263 112 M C 2.076 178.328 176.300 -0.080 0.000 1.063 112 M CA 0.587 55.871 55.300 -0.026 0.000 1.090 112 M CB -0.672 31.958 32.600 0.051 0.000 1.392 112 M HN -0.050 nan 8.290 nan 0.000 0.422 113 V N -0.787 119.016 119.914 -0.184 0.000 2.788 113 V HA -0.151 3.967 4.120 -0.003 0.000 0.251 113 V C 2.330 178.353 176.094 -0.120 0.000 1.068 113 V CA 1.120 63.268 62.300 -0.253 0.000 1.090 113 V CB -0.567 31.007 31.823 -0.415 0.000 0.710 113 V HN 0.413 nan 8.190 nan 0.000 0.467 114 R N -0.411 120.031 120.500 -0.095 0.000 2.073 114 R HA -0.049 4.289 4.340 -0.003 0.000 0.229 114 R C 2.284 178.582 176.300 -0.002 0.000 1.120 114 R CA 0.997 57.067 56.100 -0.050 0.000 0.967 114 R CB -0.419 29.844 30.300 -0.061 0.000 0.862 114 R HN 0.348 nan 8.270 nan 0.000 0.436 115 V N 1.604 121.502 119.914 -0.027 0.000 2.261 115 V HA -0.263 3.855 4.120 -0.003 0.000 0.246 115 V C 2.000 178.062 176.094 -0.054 0.000 1.047 115 V CA 1.757 64.040 62.300 -0.029 0.000 1.015 115 V CB -0.313 31.492 31.823 -0.031 0.000 0.642 115 V HN 0.289 nan 8.190 nan 0.000 0.446 116 K N -1.115 119.243 120.400 -0.070 0.000 2.362 116 K HA -0.175 4.143 4.320 -0.003 0.000 0.200 116 K C 2.108 178.638 176.600 -0.117 0.000 1.046 116 K CA 0.888 57.099 56.287 -0.127 0.000 0.952 116 K CB -0.315 32.122 32.500 -0.105 0.000 0.753 116 K HN 0.620 nan 8.250 nan 0.000 0.466 117 H N 1.408 120.406 119.070 -0.121 0.000 2.290 117 H HA -0.146 4.408 4.556 -0.003 0.000 0.298 117 H C 2.301 177.573 175.328 -0.093 0.000 1.087 117 H CA 1.853 57.842 56.048 -0.099 0.000 1.291 117 H CB 0.267 29.979 29.762 -0.083 0.000 1.369 117 H HN 0.115 nan 8.280 nan 0.000 0.492 118 R N 0.146 120.601 120.500 -0.074 0.000 2.082 118 R HA -0.137 4.201 4.340 -0.003 0.000 0.228 118 R C 2.626 178.836 176.300 -0.150 0.000 1.140 118 R CA 1.475 57.515 56.100 -0.101 0.000 0.920 118 R CB -0.569 29.720 30.300 -0.019 0.000 0.828 118 R HN 0.287 nan 8.270 nan 0.000 0.430 119 L N 1.330 122.459 121.223 -0.156 0.000 2.230 119 L HA -0.193 4.145 4.340 -0.003 0.000 0.217 119 L C 1.675 178.320 176.870 -0.374 0.000 1.090 119 L CA 1.717 56.417 54.840 -0.233 0.000 0.771 119 L CB -0.270 41.606 42.059 -0.304 0.000 0.892 119 L HN 0.328 nan 8.230 nan 0.000 0.438 120 L N -1.458 119.549 121.223 -0.360 0.000 2.612 120 L HA 0.052 4.390 4.340 -0.003 0.000 0.230 120 L C 2.069 178.863 176.870 -0.126 0.000 1.140 120 L CA -0.175 54.489 54.840 -0.292 0.000 0.896 120 L CB -0.385 41.520 42.059 -0.256 0.000 1.065 120 L HN 0.164 nan 8.230 nan 0.000 0.447 121 R N 0.119 120.548 120.500 -0.119 0.000 2.140 121 R HA 0.118 4.457 4.340 -0.003 0.000 0.200 121 R C 0.728 177.024 176.300 -0.008 0.000 1.069 121 R CA 0.234 56.289 56.100 -0.075 0.000 1.088 121 R CB -0.128 30.100 30.300 -0.120 0.000 1.012 121 R HN 0.376 nan 8.270 nan 0.000 0.500 122 Q N -0.531 119.275 119.800 0.009 0.000 2.312 122 Q HA 0.438 4.776 4.340 -0.003 0.000 0.236 122 Q C 0.703 176.765 176.000 0.102 0.000 0.965 122 Q CA 0.318 56.146 55.803 0.041 0.000 0.894 122 Q CB 0.807 29.562 28.738 0.029 0.000 1.225 122 Q HN 0.121 nan 8.270 nan 0.000 0.478 123 G N 0.655 109.502 108.800 0.078 0.000 3.274 123 G HA2 0.029 3.987 3.960 -0.003 0.000 0.250 123 G HA3 0.029 3.987 3.960 -0.003 0.000 0.250 123 G C 0.602 175.542 174.900 0.067 0.000 1.024 123 G CA -0.404 44.747 45.100 0.085 0.000 0.840 123 G HN 0.432 nan 8.290 nan 0.000 0.522 124 K N 0.663 121.087 120.400 0.040 0.000 2.167 124 K HA 0.060 4.378 4.320 -0.003 0.000 0.203 124 K C 0.566 177.093 176.600 -0.122 0.000 1.052 124 K CA 0.645 56.933 56.287 0.001 0.000 0.956 124 K CB -0.181 32.314 32.500 -0.007 0.000 0.735 124 K HN 0.164 nan 8.250 nan 0.000 0.451 125 T N 1.604 116.119 114.554 -0.065 0.000 2.925 125 T HA 0.443 4.792 4.350 -0.003 0.000 0.285 125 T C -0.474 174.213 174.700 -0.022 0.000 1.021 125 T CA -0.694 61.345 62.100 -0.102 0.000 1.042 125 T CB 1.814 70.665 68.868 -0.027 0.000 1.037 125 T HN 0.028 nan 8.240 nan 0.000 0.481 126 R N 1.826 122.282 120.500 -0.074 0.000 2.564 126 R HA 0.665 5.004 4.340 -0.003 0.000 0.284 126 R C -2.197 174.131 176.300 0.046 0.000 1.031 126 R CA -0.842 55.238 56.100 -0.033 0.000 0.904 126 R CB 0.641 30.863 30.300 -0.130 0.000 1.199 126 R HN 0.550 nan 8.270 nan 0.000 0.443 127 L N 5.068 126.398 121.223 0.179 0.000 2.341 127 L HA 0.679 5.018 4.340 -0.003 0.000 0.278 127 L C -1.363 175.547 176.870 0.067 0.000 1.005 127 L CA -0.474 54.425 54.840 0.099 0.000 0.818 127 L CB 1.391 43.504 42.059 0.090 0.000 1.259 127 L HN 0.766 nan 8.230 nan 0.000 0.418 128 I N 5.734 126.308 120.570 0.007 0.000 2.362 128 I HA 0.830 4.998 4.170 -0.003 0.000 0.289 128 I C 0.604 176.698 176.117 -0.039 0.000 0.994 128 I CA -0.212 61.073 61.300 -0.024 0.000 1.158 128 I CB 1.145 39.123 38.000 -0.037 0.000 1.315 128 I HN 0.904 nan 8.210 nan 0.000 0.451 129 G N 7.294 116.065 108.800 -0.049 0.000 2.373 129 G HA2 -0.040 3.919 3.960 -0.003 0.000 0.634 129 G HA3 -0.040 3.919 3.960 -0.003 0.000 0.634 129 G C -3.281 171.594 174.900 -0.041 0.000 1.267 129 G CA -0.925 44.141 45.100 -0.056 0.000 1.008 129 G HN 0.406 nan 8.290 nan 0.000 0.497 130 P HA 0.339 nan 4.420 nan 0.000 0.323 130 P C 0.291 177.556 177.300 -0.059 0.000 1.309 130 P CA 0.176 63.246 63.100 -0.050 0.000 0.739 130 P CB 0.390 32.068 31.700 -0.037 0.000 1.454 131 N N -1.969 116.694 118.700 -0.061 0.000 2.696 131 N HA -0.157 4.581 4.740 -0.003 0.000 0.256 131 N C -1.072 174.399 175.510 -0.065 0.000 1.031 131 N CA 0.571 53.587 53.050 -0.057 0.000 0.730 131 N CB -1.875 36.584 38.487 -0.046 0.000 0.894 131 N HN 0.720 nan 8.380 nan 0.000 0.544 132 C N -1.264 117.991 119.300 -0.076 0.000 2.888 132 C HA 0.750 5.208 4.460 -0.003 0.000 0.308 132 C C -1.189 173.760 174.990 -0.067 0.000 1.213 132 C CA -1.185 57.792 59.018 -0.068 0.000 1.461 132 C CB 1.921 29.618 27.740 -0.071 0.000 1.934 132 C HN 0.256 nan 8.230 nan 0.000 0.474 133 P HA 0.262 nan 4.420 nan 0.000 0.229 133 P C 0.858 178.152 177.300 -0.011 0.000 1.160 133 P CA 2.075 65.181 63.100 0.009 0.000 0.777 133 P CB 0.231 31.991 31.700 0.101 0.000 0.814 134 G N -1.046 107.740 108.800 -0.023 0.000 2.337 134 G HA2 -0.002 3.957 3.960 -0.003 0.000 0.197 134 G HA3 -0.002 3.957 3.960 -0.003 0.000 0.197 134 G C -1.532 173.364 174.900 -0.006 0.000 1.238 134 G CA -0.233 44.849 45.100 -0.030 0.000 1.119 134 G HN 0.301 nan 8.290 nan 0.000 0.514 135 V N 0.307 120.212 119.914 -0.014 0.000 2.876 135 V HA 0.889 5.007 4.120 -0.003 0.000 0.312 135 V C -0.830 175.244 176.094 -0.034 0.000 1.085 135 V CA -0.324 61.972 62.300 -0.006 0.000 0.945 135 V CB 1.681 33.501 31.823 -0.004 0.000 1.017 135 V HN 1.492 nan 8.190 nan 0.000 0.428 136 I N 4.830 125.380 120.570 -0.033 0.000 2.610 136 I HA 0.505 4.673 4.170 -0.003 0.000 0.289 136 I C -1.495 174.618 176.117 -0.008 0.000 1.163 136 I CA -0.517 60.731 61.300 -0.087 0.000 1.044 136 I CB 1.966 39.779 38.000 -0.312 0.000 1.251 136 I HN 0.729 nan 8.210 nan 0.000 0.424 137 N N 9.088 127.817 118.700 0.049 0.000 2.699 137 N HA 0.434 5.172 4.740 -0.003 0.000 0.232 137 N C -2.714 172.881 175.510 0.142 0.000 1.027 137 N CA -2.093 51.030 53.050 0.121 0.000 0.920 137 N CB 0.944 39.544 38.487 0.188 0.000 1.148 137 N HN 0.233 nan 8.380 nan 0.000 0.509 138 P HA 0.015 nan 4.420 nan 0.000 0.261 138 P C 0.903 178.314 177.300 0.185 0.000 1.165 138 P CA 0.979 64.200 63.100 0.201 0.000 0.759 138 P CB 0.351 32.172 31.700 0.202 0.000 0.772 139 G N 2.846 111.759 108.800 0.189 0.000 2.396 139 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.242 139 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.242 139 G C 1.064 175.973 174.900 0.014 0.000 1.069 139 G CA 0.448 45.558 45.100 0.016 0.000 0.633 139 G HN 0.547 nan 8.290 nan 0.000 0.517 140 E N -1.128 119.131 120.200 0.099 0.000 2.065 140 E HA 0.330 4.678 4.350 -0.003 0.000 0.191 140 E C 0.675 177.352 176.600 0.128 0.000 0.960 140 E CA 0.947 57.402 56.400 0.092 0.000 0.824 140 E CB 0.595 30.357 29.700 0.104 0.000 0.793 140 E HN 0.492 nan 8.360 nan 0.000 0.459 141 C N 1.249 120.654 119.300 0.175 0.000 2.811 141 C HA 0.394 4.852 4.460 -0.003 0.000 0.352 141 C C -1.664 173.399 174.990 0.122 0.000 1.098 141 C CA -0.783 58.333 59.018 0.163 0.000 1.295 141 C CB 0.955 28.762 27.740 0.112 0.000 1.758 141 C HN 0.309 nan 8.230 nan 0.000 0.488 142 K N 6.222 126.674 120.400 0.087 0.000 2.502 142 K HA 0.732 5.050 4.320 -0.003 0.000 0.254 142 K C -1.558 175.025 176.600 -0.030 0.000 0.947 142 K CA -0.466 55.769 56.287 -0.087 0.000 0.834 142 K CB 0.842 33.096 32.500 -0.411 0.000 1.112 142 K HN 0.762 nan 8.250 nan 0.000 0.427 143 I N 4.490 125.045 120.570 -0.026 0.000 2.495 143 I HA 0.507 4.675 4.170 -0.003 0.000 0.277 143 I C -0.002 176.113 176.117 -0.003 0.000 1.045 143 I CA -0.482 60.826 61.300 0.013 0.000 1.135 143 I CB 1.449 39.460 38.000 0.018 0.000 1.241 143 I HN 1.023 nan 8.210 nan 0.000 0.469 144 G N 5.354 114.166 108.800 0.021 0.000 2.352 144 G HA2 0.105 4.063 3.960 -0.003 0.000 0.283 144 G HA3 0.105 4.063 3.960 -0.003 0.000 0.283 144 G C -0.365 174.506 174.900 -0.049 0.000 1.308 144 G CA -0.664 44.425 45.100 -0.019 0.000 0.892 144 G HN 0.578 nan 8.290 nan 0.000 0.504 145 I N -0.996 119.514 120.570 -0.101 0.000 3.874 145 I HA 0.479 4.648 4.170 -0.003 0.000 0.331 145 I C 0.799 176.970 176.117 0.091 0.000 1.489 145 I CA -0.586 60.644 61.300 -0.118 0.000 1.187 145 I CB 0.221 38.120 38.000 -0.168 0.000 1.150 145 I HN 0.505 nan 8.210 nan 0.000 0.412 146 M N 2.488 122.104 119.600 0.027 0.000 2.277 146 M HA 0.590 5.068 4.480 -0.003 0.000 0.350 146 M C -2.813 173.395 176.300 -0.153 0.000 1.180 146 M CA -2.129 53.133 55.300 -0.063 0.000 1.103 146 M CB 0.351 32.933 32.600 -0.030 0.000 1.577 146 M HN -0.101 nan 8.290 nan 0.000 0.459 147 P HA 0.150 nan 4.420 nan 0.000 0.270 147 P C 0.616 177.854 177.300 -0.104 0.000 1.242 147 P CA 0.209 63.256 63.100 -0.088 0.000 0.768 147 P CB 0.444 32.074 31.700 -0.117 0.000 0.820 148 G N 3.912 112.664 108.800 -0.080 0.000 2.394 148 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.214 148 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.214 148 G C 1.357 176.385 174.900 0.212 0.000 1.176 148 G CA 0.355 45.333 45.100 -0.204 0.000 0.786 148 G HN 0.728 nan 8.290 nan 0.000 0.533 149 H N 1.394 120.594 119.070 0.216 0.000 2.538 149 H HA -0.120 4.434 4.556 -0.003 0.000 0.294 149 H C 2.111 177.541 175.328 0.170 0.000 1.083 149 H CA 1.244 57.414 56.048 0.203 0.000 1.233 149 H CB -0.670 29.171 29.762 0.131 0.000 1.360 149 H HN 0.591 nan 8.280 nan 0.000 0.571 150 I N -1.693 118.656 120.570 -0.368 0.000 3.793 150 I HA 0.178 4.346 4.170 -0.003 0.000 0.315 150 I C -0.272 175.771 176.117 -0.125 0.000 1.275 150 I CA -0.353 60.783 61.300 -0.274 0.000 1.214 150 I CB -0.211 37.571 38.000 -0.364 0.000 1.018 150 I HN -0.080 nan 8.210 nan 0.000 0.439 151 H N 2.182 121.222 119.070 -0.049 0.000 2.472 151 H HA 0.584 5.138 4.556 -0.003 0.000 0.335 151 H C -0.595 174.763 175.328 0.050 0.000 1.136 151 H CA -0.694 55.359 56.048 0.009 0.000 1.264 151 H CB 1.190 30.971 29.762 0.031 0.000 1.486 151 H HN 0.064 nan 8.280 nan 0.000 0.517 152 K N 2.362 122.842 120.400 0.134 0.000 2.507 152 K HA 0.260 4.578 4.320 -0.003 0.000 0.252 152 K C -0.712 175.944 176.600 0.094 0.000 0.943 152 K CA -1.095 55.249 56.287 0.093 0.000 0.808 152 K CB 1.317 33.840 32.500 0.039 0.000 1.142 152 K HN 0.415 nan 8.250 nan 0.000 0.426 153 K N 2.034 122.493 120.400 0.098 0.000 2.524 153 K HA 0.198 4.516 4.320 -0.003 0.000 0.279 153 K C -0.036 176.604 176.600 0.067 0.000 0.993 153 K CA 1.079 57.422 56.287 0.092 0.000 1.030 153 K CB 0.550 33.101 32.500 0.085 0.000 0.891 153 K HN 0.804 nan 8.250 nan 0.000 0.488 154 G N 3.015 111.855 108.800 0.066 0.000 2.562 154 G HA2 0.153 4.111 3.960 -0.003 0.000 0.190 154 G HA3 0.153 4.111 3.960 -0.003 0.000 0.190 154 G C -0.547 174.389 174.900 0.060 0.000 1.196 154 G CA -0.636 44.495 45.100 0.052 0.000 0.986 154 G HN 0.481 nan 8.290 nan 0.000 0.512 155 R N -0.684 119.845 120.500 0.049 0.000 2.308 155 R HA 0.348 4.687 4.340 -0.003 0.000 0.202 155 R C 0.314 176.642 176.300 0.048 0.000 0.898 155 R CA 0.102 56.255 56.100 0.088 0.000 1.046 155 R CB 0.410 30.828 30.300 0.196 0.000 1.026 155 R HN 0.227 nan 8.270 nan 0.000 0.512 156 I N 1.490 122.033 120.570 -0.045 0.000 2.331 156 I HA 0.256 4.425 4.170 -0.003 0.000 0.292 156 I C 0.718 176.694 176.117 -0.235 0.000 0.998 156 I CA -0.800 60.431 61.300 -0.116 0.000 1.267 156 I CB 0.919 38.830 38.000 -0.149 0.000 1.386 156 I HN 0.037 nan 8.210 nan 0.000 0.476 157 G N 7.335 115.853 108.800 -0.470 0.000 2.339 157 G HA2 0.598 4.556 3.960 -0.003 0.000 0.287 157 G HA3 0.598 4.556 3.960 -0.003 0.000 0.287 157 G C -0.344 174.020 174.900 -0.892 0.000 1.163 157 G CA -0.356 44.058 45.100 -1.142 0.000 0.872 157 G HN 0.531 nan 8.290 nan 0.000 0.464 158 I N 1.909 122.191 120.570 -0.479 0.000 2.433 158 I HA 0.414 4.582 4.170 -0.003 0.000 0.292 158 I C -0.688 175.559 176.117 0.217 0.000 1.001 158 I CA -1.046 60.210 61.300 -0.072 0.000 1.119 158 I CB 2.291 40.291 38.000 0.001 0.000 1.289 158 I HN 0.211 nan 8.210 nan 0.000 0.438 159 V N 5.392 125.490 119.914 0.306 0.000 2.577 159 V HA 0.670 4.788 4.120 -0.003 0.000 0.303 159 V C -0.817 175.488 176.094 0.350 0.000 1.042 159 V CA 0.044 62.565 62.300 0.369 0.000 0.872 159 V CB 2.145 34.267 31.823 0.499 0.000 0.998 159 V HN 0.817 nan 8.190 nan 0.000 0.423 160 S N 4.823 120.680 115.700 0.261 0.000 2.556 160 S HA 0.590 5.058 4.470 -0.003 0.000 0.271 160 S C 0.229 174.894 174.600 0.108 0.000 1.135 160 S CA -0.670 57.674 58.200 0.240 0.000 0.858 160 S CB 2.208 65.493 63.200 0.141 0.000 1.114 160 S HN 0.777 nan 8.310 nan 0.000 0.468 161 R N 0.830 121.402 120.500 0.119 0.000 2.312 161 R HA 0.218 4.556 4.340 -0.003 0.000 0.205 161 R C 0.326 176.619 176.300 -0.012 0.000 0.904 161 R CA 0.335 56.430 56.100 -0.009 0.000 1.052 161 R CB 0.416 30.730 30.300 0.024 0.000 1.014 161 R HN 0.681 nan 8.270 nan 0.000 0.503 162 S N -2.224 113.478 115.700 0.004 0.000 2.677 162 S HA 0.584 5.052 4.470 -0.003 0.000 0.304 162 S C 0.798 175.332 174.600 -0.110 0.000 1.108 162 S CA -0.654 57.520 58.200 -0.045 0.000 0.944 162 S CB 2.061 65.243 63.200 -0.031 0.000 1.127 162 S HN 0.060 nan 8.310 nan 0.000 0.511 163 G N 0.777 109.465 108.800 -0.187 0.000 2.655 163 G HA2 0.051 4.009 3.960 -0.003 0.000 0.217 163 G HA3 0.051 4.009 3.960 -0.003 0.000 0.217 163 G C 1.402 175.757 174.900 -0.909 0.000 1.279 163 G CA 0.849 45.725 45.100 -0.374 0.000 0.870 163 G HN 0.979 nan 8.290 nan 0.000 0.560 164 T N 0.115 114.209 114.554 -0.766 0.000 2.833 164 T HA -0.103 4.246 4.350 -0.003 0.000 0.269 164 T C 2.333 176.781 174.700 -0.419 0.000 1.054 164 T CA 1.315 62.933 62.100 -0.804 0.000 1.135 164 T CB -0.298 68.426 68.868 -0.240 0.000 0.869 164 T HN 0.076 nan 8.240 nan 0.000 0.466 165 L N 2.108 123.182 121.223 -0.249 0.000 2.127 165 L HA -0.053 4.285 4.340 -0.003 0.000 0.211 165 L C 2.426 179.252 176.870 -0.074 0.000 1.089 165 L CA 1.909 56.683 54.840 -0.109 0.000 0.757 165 L CB -1.407 40.629 42.059 -0.039 0.000 0.899 165 L HN 0.299 nan 8.230 nan 0.000 0.434 166 T N -1.257 113.225 114.554 -0.120 0.000 2.821 166 T HA -0.166 4.182 4.350 -0.003 0.000 0.267 166 T C 1.690 176.480 174.700 0.150 0.000 1.046 166 T CA 1.478 63.587 62.100 0.015 0.000 1.139 166 T CB -0.408 68.483 68.868 0.039 0.000 0.871 166 T HN 0.283 nan 8.240 nan 0.000 0.454 167 Y N 1.707 122.001 120.300 -0.010 0.000 2.274 167 Y HA 0.012 4.560 4.550 -0.003 0.000 0.290 167 Y C 2.539 178.417 175.900 -0.036 0.000 1.145 167 Y CA -0.217 57.859 58.100 -0.039 0.000 1.203 167 Y CB -0.874 37.572 38.460 -0.023 0.000 0.984 167 Y HN 0.161 nan 8.280 nan 0.000 0.533 168 E N 0.221 120.496 120.200 0.125 0.000 2.038 168 E HA -0.186 4.162 4.350 -0.003 0.000 0.195 168 E C 2.474 179.111 176.600 0.061 0.000 1.000 168 E CA 1.264 57.703 56.400 0.065 0.000 0.803 168 E CB -0.450 29.244 29.700 -0.009 0.000 0.750 168 E HN 0.350 nan 8.360 nan 0.000 0.448 169 A N 0.743 123.580 122.820 0.028 0.000 1.883 169 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 169 A C 2.643 180.214 177.584 -0.021 0.000 1.186 169 A CA 1.853 53.892 52.037 0.002 0.000 0.624 169 A CB -0.834 18.174 19.000 0.013 0.000 0.822 169 A HN 0.167 nan 8.150 nan 0.000 0.444 170 V N -0.436 119.460 119.914 -0.029 0.000 2.407 170 V HA -0.278 3.840 4.120 -0.003 0.000 0.248 170 V C 2.487 178.520 176.094 -0.101 0.000 1.055 170 V CA 2.566 64.791 62.300 -0.125 0.000 1.049 170 V CB -0.962 30.678 31.823 -0.305 0.000 0.662 170 V HN 0.886 nan 8.190 nan 0.000 0.455 171 H N 0.320 119.315 119.070 -0.125 0.000 2.357 171 H HA -0.147 4.408 4.556 -0.003 0.000 0.301 171 H C 2.305 177.582 175.328 -0.085 0.000 1.082 171 H CA 2.075 58.060 56.048 -0.106 0.000 1.342 171 H CB -0.055 29.663 29.762 -0.073 0.000 1.389 171 H HN 0.465 nan 8.280 nan 0.000 0.511 172 Q N -0.507 119.224 119.800 -0.114 0.000 2.167 172 Q HA -0.117 4.221 4.340 -0.003 0.000 0.202 172 Q C 2.312 178.211 176.000 -0.168 0.000 0.970 172 Q CA 1.844 57.551 55.803 -0.160 0.000 0.855 172 Q CB 0.067 28.769 28.738 -0.061 0.000 0.911 172 Q HN 0.734 nan 8.270 nan 0.000 0.438 173 T N -1.590 112.881 114.554 -0.137 0.000 2.732 173 T HA -0.155 4.193 4.350 -0.003 0.000 0.261 173 T C 2.209 176.825 174.700 -0.139 0.000 1.040 173 T CA 1.622 63.647 62.100 -0.126 0.000 1.145 173 T CB -0.987 67.811 68.868 -0.117 0.000 0.866 173 T HN 0.409 nan 8.240 nan 0.000 0.427 174 T N 0.992 115.455 114.554 -0.152 0.000 2.665 174 T HA -0.235 4.114 4.350 -0.003 0.000 0.268 174 T C 2.101 176.703 174.700 -0.164 0.000 1.035 174 T CA 1.361 63.382 62.100 -0.132 0.000 1.151 174 T CB -0.835 67.965 68.868 -0.113 0.000 0.862 174 T HN 0.287 nan 8.240 nan 0.000 0.438 175 Q N 1.290 120.931 119.800 -0.265 0.000 2.308 175 Q HA -0.042 4.296 4.340 -0.003 0.000 0.209 175 Q C 2.499 178.379 176.000 -0.201 0.000 0.985 175 Q CA 1.513 57.161 55.803 -0.257 0.000 0.881 175 Q CB -0.831 27.682 28.738 -0.376 0.000 0.917 175 Q HN 0.826 nan 8.270 nan 0.000 0.443 176 V N -4.458 115.339 119.914 -0.193 0.000 3.542 176 V HA 0.489 4.607 4.120 -0.003 0.000 0.296 176 V C 1.188 177.217 176.094 -0.108 0.000 1.364 176 V CA 0.526 62.683 62.300 -0.238 0.000 1.118 176 V CB -0.096 31.547 31.823 -0.299 0.000 0.972 176 V HN 0.275 nan 8.190 nan 0.000 0.430 177 G N 0.907 109.662 108.800 -0.075 0.000 2.148 177 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.254 177 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.254 177 G C 0.516 175.416 174.900 -0.000 0.000 0.981 177 G CA 0.688 45.774 45.100 -0.022 0.000 0.670 177 G HN 0.499 nan 8.290 nan 0.000 0.528 178 L N 0.237 121.445 121.223 -0.026 0.000 2.179 178 L HA 0.339 4.677 4.340 -0.003 0.000 0.208 178 L C 1.978 178.814 176.870 -0.058 0.000 1.096 178 L CA 1.047 55.849 54.840 -0.063 0.000 0.779 178 L CB -0.880 41.083 42.059 -0.160 0.000 0.922 178 L HN 1.227 nan 8.230 nan 0.000 0.443 179 G N 0.299 109.068 108.800 -0.052 0.000 2.860 179 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.553 179 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.553 179 G C -0.809 174.075 174.900 -0.026 0.000 1.439 179 G CA -0.589 44.497 45.100 -0.022 0.000 0.879 179 G HN 0.297 nan 8.290 nan 0.000 0.545 180 Q N -0.916 118.892 119.800 0.014 0.000 2.394 180 Q HA 0.717 5.056 4.340 -0.003 0.000 0.273 180 Q C 0.989 177.016 176.000 0.046 0.000 1.089 180 Q CA -0.192 55.618 55.803 0.011 0.000 0.812 180 Q CB 2.055 30.818 28.738 0.041 0.000 1.353 180 Q HN 0.823 nan 8.270 nan 0.000 0.438 181 S N 0.575 116.284 115.700 0.014 0.000 2.412 181 S HA 0.326 4.794 4.470 -0.003 0.000 0.223 181 S C 0.083 174.732 174.600 0.082 0.000 1.048 181 S CA 0.122 58.370 58.200 0.080 0.000 0.954 181 S CB 0.361 63.614 63.200 0.088 0.000 0.840 181 S HN 0.432 nan 8.310 nan 0.000 0.503 182 L N 0.872 122.081 121.223 -0.022 0.000 2.641 182 L HA 0.501 4.839 4.340 -0.003 0.000 0.261 182 L C -2.057 174.828 176.870 0.025 0.000 0.926 182 L CA -0.470 54.347 54.840 -0.039 0.000 0.917 182 L CB 1.454 43.357 42.059 -0.260 0.000 1.361 182 L HN 0.321 nan 8.230 nan 0.000 0.417 183 C N 3.841 123.187 119.300 0.076 0.000 2.351 183 C HA 0.876 5.334 4.460 -0.003 0.000 0.326 183 C C -0.268 174.800 174.990 0.130 0.000 1.272 183 C CA -0.950 58.145 59.018 0.128 0.000 1.650 183 C CB 1.212 29.056 27.740 0.174 0.000 2.257 183 C HN 0.536 nan 8.230 nan 0.000 0.505 184 V N 2.696 122.713 119.914 0.172 0.000 2.447 184 V HA 0.607 4.725 4.120 -0.003 0.000 0.292 184 V C 0.536 176.680 176.094 0.083 0.000 1.021 184 V CA -0.132 62.227 62.300 0.099 0.000 0.850 184 V CB 1.628 33.486 31.823 0.058 0.000 1.005 184 V HN 1.096 nan 8.190 nan 0.000 0.426 185 G N 4.343 113.173 108.800 0.050 0.000 2.393 185 G HA2 0.442 4.400 3.960 -0.003 0.000 0.311 185 G HA3 0.442 4.400 3.960 -0.003 0.000 0.311 185 G C 0.817 175.695 174.900 -0.038 0.000 1.067 185 G CA -0.397 44.717 45.100 0.023 0.000 1.000 185 G HN 0.953 nan 8.290 nan 0.000 0.422 186 I N 1.201 121.715 120.570 -0.092 0.000 3.444 186 I HA 0.373 4.541 4.170 -0.003 0.000 0.287 186 I C 0.896 176.926 176.117 -0.145 0.000 1.302 186 I CA 0.413 61.621 61.300 -0.154 0.000 1.368 186 I CB -0.537 37.289 38.000 -0.290 0.000 1.048 186 I HN 0.638 nan 8.210 nan 0.000 0.487 187 G N 0.708 109.440 108.800 -0.114 0.000 2.663 187 G HA2 -0.089 3.869 3.960 -0.003 0.000 0.686 187 G HA3 -0.089 3.869 3.960 -0.003 0.000 0.686 187 G C 0.210 175.048 174.900 -0.103 0.000 1.246 187 G CA -0.516 44.525 45.100 -0.098 0.000 0.795 187 G HN 0.478 nan 8.290 nan 0.000 0.627 188 G N -0.136 108.617 108.800 -0.078 0.000 3.371 188 G HA2 0.438 4.396 3.960 -0.003 0.000 0.248 188 G HA3 0.438 4.396 3.960 -0.003 0.000 0.248 188 G C 0.077 174.929 174.900 -0.079 0.000 1.161 188 G CA 0.642 45.699 45.100 -0.071 0.000 0.796 188 G HN 0.667 nan 8.290 nan 0.000 0.539 189 D N 0.161 120.508 120.400 -0.089 0.000 2.294 189 D HA 0.290 4.928 4.640 -0.003 0.000 0.250 189 D C -1.060 175.143 176.300 -0.162 0.000 1.058 189 D CA -1.960 51.986 54.000 -0.090 0.000 0.950 189 D CB 2.253 43.024 40.800 -0.049 0.000 1.158 189 D HN -0.083 nan 8.370 nan 0.000 0.453 190 P HA -0.006 nan 4.420 nan 0.000 0.220 190 P C -0.223 176.593 177.300 -0.806 0.000 1.152 190 P CA 0.696 63.475 63.100 -0.534 0.000 0.812 190 P CB 0.307 31.628 31.700 -0.632 0.000 0.792 191 F N 1.424 121.344 119.950 -0.051 0.000 2.427 191 F HA 0.371 4.896 4.527 -0.003 0.000 0.348 191 F C 0.536 176.296 175.800 -0.066 0.000 1.125 191 F CA -0.851 57.115 58.000 -0.056 0.000 0.989 191 F CB 0.907 39.878 39.000 -0.049 0.000 1.165 191 F HN -0.055 nan 8.300 nan 0.000 0.442 192 N N -0.320 118.403 118.700 0.038 0.000 2.732 192 N HA 0.494 5.232 4.740 -0.003 0.000 0.259 192 N C 0.457 175.960 175.510 -0.011 0.000 1.402 192 N CA -0.897 52.148 53.050 -0.009 0.000 0.829 192 N CB 1.019 39.465 38.487 -0.068 0.000 1.495 192 N HN 0.418 nan 8.380 nan 0.000 0.511 193 G N -1.362 107.436 108.800 -0.002 0.000 2.534 193 G HA2 0.107 4.065 3.960 -0.003 0.000 0.217 193 G HA3 0.107 4.065 3.960 -0.003 0.000 0.217 193 G C -0.354 174.640 174.900 0.157 0.000 1.128 193 G CA 0.727 45.860 45.100 0.055 0.000 0.784 193 G HN 0.601 nan 8.290 nan 0.000 0.542 194 T N 0.396 114.971 114.554 0.036 0.000 2.952 194 T HA 0.447 4.796 4.350 -0.003 0.000 0.305 194 T C -1.184 173.445 174.700 -0.117 0.000 1.064 194 T CA -0.727 61.367 62.100 -0.010 0.000 1.008 194 T CB 2.699 71.531 68.868 -0.060 0.000 1.078 194 T HN 0.280 nan 8.240 nan 0.000 0.459 195 D N 1.036 121.352 120.400 -0.138 0.000 2.627 195 D HA 0.395 5.033 4.640 -0.003 0.000 0.259 195 D C 0.711 176.860 176.300 -0.251 0.000 1.164 195 D CA -0.846 53.011 54.000 -0.238 0.000 1.087 195 D CB 0.286 41.001 40.800 -0.141 0.000 1.217 195 D HN 0.275 nan 8.370 nan 0.000 0.630 196 F N 0.249 120.132 119.950 -0.110 0.000 2.060 196 F HA -0.101 4.424 4.527 -0.004 0.000 0.295 196 F C 2.857 178.515 175.800 -0.236 0.000 1.120 196 F CA 2.208 60.135 58.000 -0.122 0.000 1.205 196 F CB -1.349 37.608 39.000 -0.071 0.000 0.986 196 F HN 0.524 nan 8.300 nan 0.000 0.470 197 T N -2.216 112.280 114.554 -0.097 0.000 2.737 197 T HA -0.235 4.113 4.350 -0.003 0.000 0.269 197 T C 1.615 175.978 174.700 -0.562 0.000 1.040 197 T CA 1.751 63.532 62.100 -0.532 0.000 1.142 197 T CB -0.682 67.853 68.868 -0.554 0.000 0.861 197 T HN 0.118 nan 8.240 nan 0.000 0.456 198 D N 0.732 120.933 120.400 -0.331 0.000 2.133 198 D HA -0.069 4.569 4.640 -0.003 0.000 0.195 198 D C 2.340 178.436 176.300 -0.340 0.000 0.997 198 D CA 1.251 55.076 54.000 -0.291 0.000 0.840 198 D CB -0.713 39.969 40.800 -0.197 0.000 0.947 198 D HN 0.505 nan 8.370 nan 0.000 0.452 199 C N 0.129 119.212 119.300 -0.362 0.000 2.475 199 C HA 0.057 4.515 4.460 -0.003 0.000 0.279 199 C C 2.892 177.399 174.990 -0.804 0.000 1.322 199 C CA -0.105 58.555 59.018 -0.597 0.000 1.734 199 C CB -0.930 26.516 27.740 -0.489 0.000 2.005 199 C HN 0.338 nan 8.230 nan 0.000 0.495 200 L N 0.837 121.808 121.223 -0.421 0.000 2.141 200 L HA -0.130 4.208 4.340 -0.003 0.000 0.209 200 L C 2.635 179.484 176.870 -0.035 0.000 1.094 200 L CA 1.444 56.203 54.840 -0.135 0.000 0.763 200 L CB -0.634 41.431 42.059 0.011 0.000 0.908 200 L HN 0.315 nan 8.230 nan 0.000 0.437 201 E N 1.096 121.178 120.200 -0.196 0.000 2.012 201 E HA -0.235 4.113 4.350 -0.003 0.000 0.197 201 E C 2.139 178.744 176.600 0.008 0.000 1.007 201 E CA 1.599 58.014 56.400 0.026 0.000 0.816 201 E CB -0.144 29.499 29.700 -0.095 0.000 0.762 201 E HN 0.176 nan 8.360 nan 0.000 0.451 202 I N 0.525 121.010 120.570 -0.142 0.000 2.145 202 I HA -0.284 3.884 4.170 -0.003 0.000 0.244 202 I C 2.258 178.421 176.117 0.078 0.000 1.075 202 I CA 1.482 62.731 61.300 -0.084 0.000 1.332 202 I CB -1.339 36.522 38.000 -0.232 0.000 1.033 202 I HN 0.150 nan 8.210 nan 0.000 0.410 203 F N 0.699 120.693 119.950 0.074 0.000 2.146 203 F HA -0.119 4.405 4.527 -0.005 0.000 0.298 203 F C 2.571 178.443 175.800 0.120 0.000 1.096 203 F CA 0.726 58.782 58.000 0.092 0.000 1.275 203 F CB -1.480 37.566 39.000 0.076 0.000 1.008 203 F HN 0.002 nan 8.300 nan 0.000 0.480 204 L N -0.062 121.344 121.223 0.305 0.000 2.191 204 L HA -0.201 4.138 4.340 -0.003 0.000 0.212 204 L C 1.234 178.215 176.870 0.184 0.000 1.103 204 L CA 1.165 56.148 54.840 0.237 0.000 0.769 204 L CB -0.555 41.654 42.059 0.250 0.000 0.908 204 L HN 0.197 nan 8.230 nan 0.000 0.438 205 N N -0.848 117.959 118.700 0.178 0.000 2.230 205 N HA 0.017 4.755 4.740 -0.003 0.000 0.202 205 N C -0.136 175.464 175.510 0.150 0.000 1.119 205 N CA 0.127 53.260 53.050 0.139 0.000 0.851 205 N CB 0.151 38.707 38.487 0.115 0.000 0.990 205 N HN 0.180 nan 8.380 nan 0.000 0.497 206 D N 0.892 121.417 120.400 0.210 0.000 2.280 206 D HA 0.227 4.865 4.640 -0.003 0.000 0.243 206 D C -1.657 174.740 176.300 0.163 0.000 1.129 206 D CA -2.063 52.077 54.000 0.234 0.000 0.848 206 D CB 2.050 43.092 40.800 0.402 0.000 1.107 206 D HN -0.081 nan 8.370 nan 0.000 0.471 207 P HA -0.015 nan 4.420 nan 0.000 0.217 207 P C 0.893 178.248 177.300 0.091 0.000 1.151 207 P CA 0.885 64.032 63.100 0.079 0.000 0.828 207 P CB 0.193 31.921 31.700 0.046 0.000 0.788 208 A N -1.018 121.870 122.820 0.115 0.000 2.019 208 A HA -0.083 4.235 4.320 -0.003 0.000 0.219 208 A C 1.163 178.829 177.584 0.138 0.000 1.164 208 A CA 1.388 53.501 52.037 0.126 0.000 0.644 208 A CB -1.582 17.514 19.000 0.160 0.000 0.805 208 A HN 0.159 nan 8.150 nan 0.000 0.449 209 T N 0.656 115.306 114.554 0.159 0.000 2.729 209 T HA 0.341 4.689 4.350 -0.003 0.000 0.296 209 T C 0.469 175.240 174.700 0.117 0.000 0.928 209 T CA -0.074 62.101 62.100 0.126 0.000 1.045 209 T CB 1.215 70.171 68.868 0.147 0.000 0.902 209 T HN 0.477 nan 8.240 nan 0.000 0.500 210 E N 1.694 121.979 120.200 0.141 0.000 2.413 210 E HA 0.252 4.601 4.350 -0.003 0.000 0.203 210 E C 1.092 177.794 176.600 0.169 0.000 0.957 210 E CA -0.339 56.125 56.400 0.108 0.000 0.950 210 E CB 0.744 30.491 29.700 0.077 0.000 0.957 210 E HN 0.718 nan 8.360 nan 0.000 0.497 211 G N 0.515 109.499 108.800 0.308 0.000 2.694 211 G HA2 0.688 4.647 3.960 -0.003 0.000 0.290 211 G HA3 0.688 4.647 3.960 -0.003 0.000 0.290 211 G C -1.372 173.579 174.900 0.085 0.000 1.386 211 G CA -0.619 44.670 45.100 0.315 0.000 0.872 211 G HN -0.031 nan 8.290 nan 0.000 0.475 212 I N 0.197 120.805 120.570 0.062 0.000 2.619 212 I HA 0.429 4.597 4.170 -0.003 0.000 0.292 212 I C -0.782 175.336 176.117 0.002 0.000 1.100 212 I CA -0.646 60.639 61.300 -0.025 0.000 1.043 212 I CB 2.624 40.669 38.000 0.076 0.000 1.239 212 I HN 0.209 nan 8.210 nan 0.000 0.420 213 I N 6.323 126.874 120.570 -0.032 0.000 2.378 213 I HA 0.433 4.602 4.170 -0.003 0.000 0.291 213 I C -0.927 175.219 176.117 0.048 0.000 0.992 213 I CA -0.690 60.615 61.300 0.009 0.000 1.154 213 I CB 2.091 40.089 38.000 -0.004 0.000 1.315 213 I HN 0.350 nan 8.210 nan 0.000 0.448 214 L N 7.917 129.162 121.223 0.038 0.000 2.319 214 L HA 0.590 4.928 4.340 -0.003 0.000 0.281 214 L C -1.104 175.769 176.870 0.005 0.000 1.005 214 L CA -0.372 54.474 54.840 0.011 0.000 0.828 214 L CB 1.198 43.174 42.059 -0.138 0.000 1.227 214 L HN 0.486 nan 8.230 nan 0.000 0.415 215 I N 5.122 125.754 120.570 0.104 0.000 2.339 215 I HA 0.625 4.793 4.170 -0.003 0.000 0.290 215 I C 0.642 176.861 176.117 0.169 0.000 0.994 215 I CA 0.036 61.416 61.300 0.133 0.000 1.191 215 I CB 1.587 39.685 38.000 0.164 0.000 1.343 215 I HN 0.674 nan 8.210 nan 0.000 0.458 216 G N 4.745 113.589 108.800 0.073 0.000 3.211 216 G HA2 0.871 4.829 3.960 -0.003 0.000 0.262 216 G HA3 0.871 4.829 3.960 -0.003 0.000 0.262 216 G C -1.196 173.735 174.900 0.052 0.000 1.352 216 G CA -0.358 44.816 45.100 0.123 0.000 1.004 216 G HN 0.589 nan 8.290 nan 0.000 0.559 217 E N -1.923 118.302 120.200 0.042 0.000 2.377 217 E HA 0.392 4.740 4.350 -0.003 0.000 0.266 217 E C -0.431 176.163 176.600 -0.009 0.000 1.111 217 E CA -0.958 55.444 56.400 0.002 0.000 0.889 217 E CB 0.934 30.651 29.700 0.028 0.000 1.644 217 E HN 0.726 nan 8.360 nan 0.000 0.464 218 I N -1.288 119.272 120.570 -0.017 0.000 3.194 218 I HA 0.587 4.755 4.170 -0.003 0.000 0.283 218 I C 0.684 176.791 176.117 -0.016 0.000 1.199 218 I CA 0.464 61.752 61.300 -0.020 0.000 1.328 218 I CB 0.041 38.030 38.000 -0.019 0.000 1.404 218 I HN 0.831 nan 8.210 nan 0.000 0.618 219 G N 1.488 110.275 108.800 -0.022 0.000 2.879 219 G HA2 0.435 4.394 3.960 -0.003 0.000 0.686 219 G HA3 0.435 4.394 3.960 -0.003 0.000 0.686 219 G C 0.061 174.939 174.900 -0.037 0.000 1.115 219 G CA -0.299 44.781 45.100 -0.034 0.000 0.770 219 G HN 2.498 nan 8.290 nan 0.000 0.601 220 G N 0.961 109.729 108.800 -0.053 0.000 2.752 220 G HA2 0.009 3.967 3.960 -0.003 0.000 0.234 220 G HA3 0.009 3.967 3.960 -0.003 0.000 0.234 220 G C 0.727 175.616 174.900 -0.019 0.000 1.367 220 G CA 0.628 45.693 45.100 -0.057 0.000 0.879 220 G HN 2.415 nan 8.290 nan 0.000 0.563 221 N N -0.577 118.118 118.700 -0.008 0.000 2.159 221 N HA 0.411 5.149 4.740 -0.003 0.000 0.217 221 N C 1.954 177.498 175.510 0.057 0.000 1.223 221 N CA 0.816 53.877 53.050 0.018 0.000 0.896 221 N CB 0.616 39.111 38.487 0.013 0.000 1.064 221 N HN 0.986 nan 8.380 nan 0.000 0.518 222 A N 1.715 124.587 122.820 0.086 0.000 1.997 222 A HA -0.228 4.090 4.320 -0.003 0.000 0.221 222 A C 2.011 179.777 177.584 0.302 0.000 1.172 222 A CA 1.651 53.805 52.037 0.195 0.000 0.645 222 A CB -0.388 18.718 19.000 0.176 0.000 0.813 222 A HN 0.275 nan 8.150 nan 0.000 0.454 223 E N -0.332 119.976 120.200 0.180 0.000 2.072 223 E HA -0.093 4.255 4.350 -0.003 0.000 0.190 223 E C 1.963 178.547 176.600 -0.027 0.000 0.982 223 E CA 1.389 57.770 56.400 -0.033 0.000 0.803 223 E CB -0.210 29.443 29.700 -0.078 0.000 0.755 223 E HN 0.704 nan 8.360 nan 0.000 0.453 224 E N 0.209 120.417 120.200 0.012 0.000 2.150 224 E HA -0.087 4.262 4.350 -0.003 0.000 0.193 224 E C 1.415 178.038 176.600 0.037 0.000 0.985 224 E CA 0.958 57.365 56.400 0.012 0.000 0.814 224 E CB -0.119 29.589 29.700 0.013 0.000 0.752 224 E HN 0.307 nan 8.360 nan 0.000 0.466 225 N N -0.050 118.686 118.700 0.060 0.000 2.270 225 N HA -0.062 4.676 4.740 -0.003 0.000 0.181 225 N C 1.702 177.273 175.510 0.102 0.000 1.016 225 N CA 0.561 53.658 53.050 0.078 0.000 0.870 225 N CB -0.020 38.511 38.487 0.072 0.000 0.979 225 N HN 0.124 nan 8.380 nan 0.000 0.431 226 A N 1.552 124.421 122.820 0.081 0.000 1.858 226 A HA -0.037 4.281 4.320 -0.003 0.000 0.216 226 A C 2.368 180.014 177.584 0.104 0.000 1.190 226 A CA 1.697 53.777 52.037 0.073 0.000 0.617 226 A CB -0.962 17.994 19.000 -0.072 0.000 0.827 226 A HN 0.313 nan 8.150 nan 0.000 0.443 227 A N -0.577 122.265 122.820 0.037 0.000 1.978 227 A HA -0.178 4.141 4.320 -0.003 0.000 0.220 227 A C 1.963 179.585 177.584 0.064 0.000 1.170 227 A CA 2.290 54.346 52.037 0.033 0.000 0.636 227 A CB -0.452 18.548 19.000 0.000 0.000 0.810 227 A HN 0.565 nan 8.150 nan 0.000 0.448 228 E N -0.681 119.569 120.200 0.085 0.000 2.028 228 E HA -0.144 4.204 4.350 -0.003 0.000 0.191 228 E C 1.657 178.329 176.600 0.121 0.000 0.988 228 E CA 1.398 57.851 56.400 0.088 0.000 0.799 228 E CB -0.539 29.215 29.700 0.090 0.000 0.755 228 E HN 0.540 nan 8.360 nan 0.000 0.447 229 F N 0.545 120.496 119.950 0.002 0.000 2.161 229 F HA -0.134 4.391 4.527 -0.004 0.000 0.300 229 F C 1.725 177.535 175.800 0.017 0.000 1.089 229 F CA 1.357 59.341 58.000 -0.028 0.000 1.282 229 F CB -0.051 38.898 39.000 -0.086 0.000 1.010 229 F HN 0.054 nan 8.300 nan 0.000 0.485 230 L N -0.233 121.046 121.223 0.094 0.000 2.179 230 L HA -0.136 4.202 4.340 -0.003 0.000 0.208 230 L C 2.439 179.284 176.870 -0.042 0.000 1.096 230 L CA 1.043 55.888 54.840 0.008 0.000 0.779 230 L CB -0.612 41.507 42.059 0.100 0.000 0.922 230 L HN 0.017 nan 8.230 nan 0.000 0.443 231 K N -0.478 119.915 120.400 -0.013 0.000 2.057 231 K HA -0.185 4.134 4.320 -0.003 0.000 0.207 231 K C 2.289 178.868 176.600 -0.035 0.000 1.049 231 K CA 1.188 57.467 56.287 -0.014 0.000 0.931 231 K CB 0.124 32.626 32.500 0.003 0.000 0.714 231 K HN 0.225 nan 8.250 nan 0.000 0.440 232 Q N -0.648 119.130 119.800 -0.037 0.000 2.096 232 Q HA -0.066 4.273 4.340 -0.003 0.000 0.197 232 Q C 1.443 177.390 176.000 -0.088 0.000 0.964 232 Q CA 1.466 57.258 55.803 -0.017 0.000 0.838 232 Q CB 0.086 28.887 28.738 0.105 0.000 0.906 232 Q HN 0.599 nan 8.270 nan 0.000 0.444 233 H N -1.441 117.364 119.070 -0.443 0.000 2.652 233 H HA 0.205 4.759 4.556 -0.004 0.000 0.274 233 H C 0.399 175.583 175.328 -0.240 0.000 1.021 233 H CA -0.060 55.742 56.048 -0.408 0.000 1.187 233 H CB 0.719 30.059 29.762 -0.703 0.000 1.505 233 H HN 0.081 nan 8.280 nan 0.000 0.530 234 N N 0.476 119.136 118.700 -0.066 0.000 2.291 234 N HA 0.071 4.809 4.740 -0.003 0.000 0.244 234 N C -0.858 174.641 175.510 -0.019 0.000 1.216 234 N CA -0.018 53.022 53.050 -0.017 0.000 0.879 234 N CB 0.821 39.321 38.487 0.021 0.000 1.167 234 N HN -0.056 nan 8.380 nan 0.000 0.515 235 S N -1.051 114.627 115.700 -0.037 0.000 2.681 235 S HA 0.883 5.351 4.470 -0.003 0.000 0.299 235 S C 0.046 174.625 174.600 -0.034 0.000 1.113 235 S CA 0.005 58.187 58.200 -0.031 0.000 1.013 235 S CB 1.494 64.674 63.200 -0.034 0.000 1.076 235 S HN 0.511 nan 8.310 nan 0.000 0.534 236 G N 1.797 110.580 108.800 -0.029 0.000 2.662 236 G HA2 -0.067 3.891 3.960 -0.003 0.000 0.686 236 G HA3 -0.067 3.891 3.960 -0.003 0.000 0.686 236 G C -2.433 172.451 174.900 -0.026 0.000 1.271 236 G CA -0.848 44.234 45.100 -0.030 0.000 0.816 236 G HN 0.513 nan 8.290 nan 0.000 0.608 237 P HA -0.132 nan 4.420 nan 0.000 0.221 237 P C 1.021 178.305 177.300 -0.027 0.000 1.151 237 P CA 1.782 64.866 63.100 -0.026 0.000 0.843 237 P CB 0.037 31.722 31.700 -0.025 0.000 0.778 238 K N -1.099 119.286 120.400 -0.025 0.000 3.084 238 K HA 0.178 4.496 4.320 -0.003 0.000 0.210 238 K C -0.056 176.534 176.600 -0.017 0.000 1.137 238 K CA -0.126 56.146 56.287 -0.024 0.000 1.010 238 K CB 0.672 33.161 32.500 -0.019 0.000 0.806 238 K HN 0.112 nan 8.250 nan 0.000 0.460 239 S N 0.646 116.335 115.700 -0.017 0.000 2.565 239 S HA 0.235 4.703 4.470 -0.003 0.000 0.276 239 S C 0.029 174.625 174.600 -0.006 0.000 1.326 239 S CA -0.540 57.658 58.200 -0.004 0.000 1.045 239 S CB 1.056 64.254 63.200 -0.003 0.000 0.918 239 S HN 0.121 nan 8.310 nan 0.000 0.505 240 K N 2.883 123.295 120.400 0.020 0.000 2.174 240 K HA 0.397 4.715 4.320 -0.003 0.000 0.275 240 K C -2.421 174.202 176.600 0.038 0.000 1.015 240 K CA -1.979 54.319 56.287 0.018 0.000 0.933 240 K CB 0.338 32.875 32.500 0.062 0.000 1.025 240 K HN 0.531 nan 8.250 nan 0.000 0.463 241 P HA 0.075 nan 4.420 nan 0.000 0.275 241 P C -0.781 176.584 177.300 0.108 0.000 1.228 241 P CA -0.338 62.807 63.100 0.076 0.000 0.786 241 P CB 0.855 32.617 31.700 0.104 0.000 0.927 242 V N 3.490 123.454 119.914 0.082 0.000 2.483 242 V HA 0.273 4.391 4.120 -0.003 0.000 0.297 242 V C 0.258 176.385 176.094 0.055 0.000 1.027 242 V CA -0.720 61.624 62.300 0.073 0.000 0.855 242 V CB 2.044 33.908 31.823 0.069 0.000 0.995 242 V HN 0.280 nan 8.190 nan 0.000 0.424 243 V N 3.474 123.418 119.914 0.051 0.000 2.581 243 V HA 0.813 4.931 4.120 -0.003 0.000 0.303 243 V C 0.045 176.160 176.094 0.036 0.000 1.041 243 V CA -0.126 62.200 62.300 0.044 0.000 0.907 243 V CB 2.097 33.947 31.823 0.046 0.000 0.994 243 V HN 0.929 nan 8.190 nan 0.000 0.442 244 S N 3.547 119.270 115.700 0.037 0.000 2.556 244 S HA 0.797 5.265 4.470 -0.003 0.000 0.271 244 S C -1.745 172.902 174.600 0.080 0.000 1.135 244 S CA -0.435 57.782 58.200 0.028 0.000 0.858 244 S CB 1.583 64.753 63.200 -0.049 0.000 1.114 244 S HN 0.590 nan 8.310 nan 0.000 0.468 245 F N 4.039 123.971 119.950 -0.029 0.000 2.565 245 F HA 0.745 5.270 4.527 -0.003 0.000 0.313 245 F C -1.522 174.263 175.800 -0.024 0.000 1.091 245 F CA -0.899 57.089 58.000 -0.020 0.000 0.915 245 F CB 1.317 40.311 39.000 -0.010 0.000 1.208 245 F HN 0.479 nan 8.300 nan 0.000 0.453 246 I N 5.018 124.933 120.570 -1.092 0.000 2.436 246 I HA 0.539 4.708 4.170 -0.003 0.000 0.289 246 I C -0.202 175.494 176.117 -0.701 0.000 1.010 246 I CA -0.661 60.278 61.300 -0.603 0.000 1.098 246 I CB 1.152 38.924 38.000 -0.380 0.000 1.266 246 I HN 0.750 nan 8.210 nan 0.000 0.434 247 A N 3.628 126.322 122.820 -0.210 0.000 2.282 247 A HA 0.787 5.105 4.320 -0.003 0.000 0.319 247 A C 0.784 178.355 177.584 -0.022 0.000 1.121 247 A CA 0.272 52.315 52.037 0.010 0.000 0.836 247 A CB 1.072 20.189 19.000 0.197 0.000 1.146 247 A HN 1.311 nan 8.150 nan 0.000 0.494 248 G N -0.444 108.369 108.800 0.020 0.000 2.143 248 G HA2 -0.101 3.857 3.960 -0.003 0.000 0.175 248 G HA3 -0.101 3.857 3.960 -0.003 0.000 0.175 248 G C 0.484 175.379 174.900 -0.010 0.000 1.004 248 G CA 0.318 45.420 45.100 0.003 0.000 0.671 248 G HN 1.028 nan 8.290 nan 0.000 0.512 249 L N 1.577 122.794 121.223 -0.009 0.000 2.191 249 L HA 0.161 4.499 4.340 -0.003 0.000 0.212 249 L C 2.734 179.607 176.870 0.004 0.000 1.103 249 L CA 3.102 57.935 54.840 -0.013 0.000 0.769 249 L CB -0.232 41.823 42.059 -0.007 0.000 0.908 249 L HN 0.600 nan 8.230 nan 0.000 0.438 250 T N -3.592 110.972 114.554 0.018 0.000 3.105 250 T HA 0.456 4.805 4.350 -0.003 0.000 0.253 250 T C 0.752 175.459 174.700 0.012 0.000 1.047 250 T CA 0.103 62.213 62.100 0.016 0.000 0.944 250 T CB -0.309 68.574 68.868 0.024 0.000 1.016 250 T HN 0.243 nan 8.240 nan 0.000 0.544 251 A N 3.647 126.472 122.820 0.008 0.000 2.440 251 A HA 0.571 4.889 4.320 -0.003 0.000 0.251 251 A C -1.847 175.738 177.584 0.001 0.000 1.089 251 A CA -1.261 50.779 52.037 0.005 0.000 0.779 251 A CB -0.032 18.969 19.000 0.002 0.000 1.022 251 A HN 0.398 nan 8.150 nan 0.000 0.492 252 P HA 0.384 nan 4.420 nan 0.000 0.281 252 P C -2.784 174.515 177.300 -0.002 0.000 1.249 252 P CA -1.412 61.688 63.100 -0.000 0.000 0.810 252 P CB 0.736 32.436 31.700 0.001 0.000 1.008 253 P HA 0.121 nan 4.420 nan 0.000 0.276 253 P C 0.691 177.989 177.300 -0.003 0.000 1.244 253 P CA 0.331 63.428 63.100 -0.004 0.000 0.801 253 P CB 0.437 32.134 31.700 -0.004 0.000 1.006 254 G N 0.593 109.391 108.800 -0.004 0.000 2.179 254 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.260 254 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.260 254 G C 0.200 175.098 174.900 -0.003 0.000 0.977 254 G CA -0.155 44.943 45.100 -0.003 0.000 0.641 254 G HN 0.632 nan 8.290 nan 0.000 0.533 255 R N -0.178 120.319 120.500 -0.004 0.000 2.664 255 R HA 0.583 4.921 4.340 -0.003 0.000 0.286 255 R C 0.273 176.569 176.300 -0.006 0.000 0.967 255 R CA -1.269 54.829 56.100 -0.004 0.000 0.933 255 R CB 0.990 31.288 30.300 -0.002 0.000 1.146 255 R HN 0.375 nan 8.270 nan 0.000 0.468 256 R N 3.043 123.540 120.500 -0.006 0.000 2.235 256 R HA 0.175 4.513 4.340 -0.003 0.000 0.338 256 R C -0.315 175.980 176.300 -0.007 0.000 1.087 256 R CA -0.397 55.698 56.100 -0.008 0.000 0.948 256 R CB 0.393 30.688 30.300 -0.008 0.000 1.099 256 R HN 0.318 nan 8.270 nan 0.000 0.483 257 M N 4.326 123.922 119.600 -0.007 0.000 3.709 257 M HA 0.173 4.651 4.480 -0.003 0.000 0.197 257 M C 0.668 176.964 176.300 -0.006 0.000 1.511 257 M CA 0.455 55.752 55.300 -0.004 0.000 1.688 257 M CB -0.992 31.608 32.600 -0.001 0.000 1.109 257 M HN 0.926 nan 8.290 nan 0.000 0.561 261 G N 0.405 109.166 108.800 -0.064 0.000 2.813 261 G HA2 0.393 4.352 3.960 -0.003 0.000 0.209 261 G HA3 0.393 4.352 3.960 -0.003 0.000 0.209 261 G C 0.761 175.622 174.900 -0.065 0.000 1.150 261 G CA 1.141 46.187 45.100 -0.091 0.000 0.785 261 G HN 1.337 nan 8.290 nan 0.000 0.535 262 A N 0.666 123.460 122.820 -0.043 0.000 3.091 262 A HA 0.638 4.956 4.320 -0.003 0.000 0.264 262 A C -0.326 177.245 177.584 -0.023 0.000 1.673 262 A CA -0.257 51.763 52.037 -0.028 0.000 1.362 262 A CB -0.575 18.414 19.000 -0.018 0.000 1.137 262 A HN 0.426 nan 8.150 nan 0.000 0.617 263 I N 0.667 121.221 120.570 -0.027 0.000 2.644 263 I HA 0.458 4.627 4.170 -0.003 0.000 0.291 263 I C -1.252 174.853 176.117 -0.020 0.000 1.180 263 I CA -1.054 60.234 61.300 -0.020 0.000 1.040 263 I CB 1.684 39.673 38.000 -0.018 0.000 1.255 263 I HN 0.267 nan 8.210 nan 0.000 0.422 264 I N 7.659 128.220 120.570 -0.015 0.000 2.322 264 I HA 0.487 4.655 4.170 -0.003 0.000 0.292 264 I C 0.267 176.378 176.117 -0.010 0.000 1.060 264 I CA 0.114 61.406 61.300 -0.014 0.000 1.309 264 I CB 0.995 38.988 38.000 -0.012 0.000 1.415 264 I HN 0.642 nan 8.210 nan 0.000 0.492 265 A N 4.428 127.242 122.820 -0.010 0.000 2.386 265 A HA 0.693 5.012 4.320 -0.003 0.000 0.311 265 A C 0.699 178.282 177.584 -0.002 0.000 1.068 265 A CA -0.147 51.887 52.037 -0.005 0.000 0.743 265 A CB 1.370 20.368 19.000 -0.003 0.000 1.258 265 A HN 0.994 nan 8.150 nan 0.000 0.429 266 G N 0.536 109.336 108.800 0.000 0.000 2.341 266 G HA2 0.143 4.101 3.960 -0.003 0.000 0.292 266 G HA3 0.143 4.101 3.960 -0.003 0.000 0.292 266 G C 1.620 176.520 174.900 -0.000 0.000 1.021 266 G CA 1.416 46.517 45.100 0.001 0.000 0.905 266 G HN 2.826 nan 8.290 nan 0.000 0.508 267 G N -1.694 107.105 108.800 -0.002 0.000 2.175 267 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.265 267 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.265 267 G C 0.343 175.240 174.900 -0.005 0.000 0.979 267 G CA 1.320 46.418 45.100 -0.003 0.000 0.663 267 G HN 1.007 nan 8.290 nan 0.000 0.533 268 K N -0.828 119.569 120.400 -0.005 0.000 2.259 268 K HA 0.585 4.904 4.320 -0.003 0.000 0.252 268 K C 0.942 177.535 176.600 -0.012 0.000 0.936 268 K CA -0.250 56.032 56.287 -0.007 0.000 0.810 268 K CB 1.830 34.328 32.500 -0.004 0.000 1.143 268 K HN 1.033 nan 8.250 nan 0.000 0.427 269 G N 1.158 109.950 108.800 -0.014 0.000 2.192 269 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.193 269 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.193 269 G C 0.384 175.272 174.900 -0.021 0.000 0.999 269 G CA -0.410 44.679 45.100 -0.018 0.000 0.659 269 G HN 0.841 nan 8.290 nan 0.000 0.503 270 G N -0.187 108.600 108.800 -0.021 0.000 2.544 270 G HA2 0.618 4.576 3.960 -0.003 0.000 0.242 270 G HA3 0.618 4.576 3.960 -0.003 0.000 0.242 270 G C 1.274 176.152 174.900 -0.037 0.000 1.247 270 G CA 0.729 45.814 45.100 -0.026 0.000 0.840 270 G HN 1.247 nan 8.290 nan 0.000 0.578 271 A N 1.531 124.322 122.820 -0.048 0.000 1.902 271 A HA -0.038 4.281 4.320 -0.003 0.000 0.217 271 A C 2.406 179.944 177.584 -0.076 0.000 1.181 271 A CA 1.873 53.865 52.037 -0.075 0.000 0.623 271 A CB -0.428 18.512 19.000 -0.099 0.000 0.818 271 A HN 0.567 nan 8.150 nan 0.000 0.443 272 K N 0.275 120.641 120.400 -0.056 0.000 2.034 272 K HA -0.236 4.083 4.320 -0.003 0.000 0.214 272 K C 1.720 178.294 176.600 -0.044 0.000 1.051 272 K CA 2.326 58.585 56.287 -0.047 0.000 0.931 272 K CB -0.350 32.132 32.500 -0.031 0.000 0.715 272 K HN 0.586 nan 8.250 nan 0.000 0.446 273 E N 0.326 120.504 120.200 -0.037 0.000 2.204 273 E HA -0.097 4.251 4.350 -0.003 0.000 0.194 273 E C 2.020 178.597 176.600 -0.039 0.000 0.989 273 E CA 1.098 57.479 56.400 -0.031 0.000 0.824 273 E CB 0.013 29.700 29.700 -0.022 0.000 0.756 273 E HN 0.317 nan 8.360 nan 0.000 0.477 274 K N 0.273 120.641 120.400 -0.052 0.000 2.062 274 K HA -0.016 4.303 4.320 -0.003 0.000 0.205 274 K C 2.083 178.635 176.600 -0.081 0.000 1.051 274 K CA 0.985 57.233 56.287 -0.066 0.000 0.941 274 K CB -0.100 32.352 32.500 -0.080 0.000 0.719 274 K HN 0.121 nan 8.250 nan 0.000 0.440 275 I N 0.690 121.206 120.570 -0.089 0.000 2.252 275 I HA -0.248 3.920 4.170 -0.003 0.000 0.245 275 I C 2.214 178.295 176.117 -0.060 0.000 1.102 275 I CA 1.194 62.439 61.300 -0.092 0.000 1.385 275 I CB -0.350 37.589 38.000 -0.101 0.000 1.064 275 I HN 0.130 nan 8.210 nan 0.000 0.414 276 T N 0.565 115.091 114.554 -0.046 0.000 2.833 276 T HA -0.118 4.230 4.350 -0.003 0.000 0.269 276 T C 1.975 176.659 174.700 -0.026 0.000 1.054 276 T CA 1.380 63.461 62.100 -0.031 0.000 1.135 276 T CB -0.164 68.689 68.868 -0.024 0.000 0.869 276 T HN 0.471 nan 8.240 nan 0.000 0.466 277 A N 1.165 123.967 122.820 -0.030 0.000 1.854 277 A HA 0.069 4.388 4.320 -0.003 0.000 0.214 277 A C 2.229 179.799 177.584 -0.024 0.000 1.192 277 A CA 1.081 53.105 52.037 -0.022 0.000 0.611 277 A CB -0.854 18.134 19.000 -0.021 0.000 0.832 277 A HN 0.455 nan 8.150 nan 0.000 0.442 278 L N -0.508 120.690 121.223 -0.041 0.000 2.079 278 L HA -0.297 4.041 4.340 -0.003 0.000 0.210 278 L C 2.889 179.744 176.870 -0.025 0.000 1.081 278 L CA 1.761 56.576 54.840 -0.040 0.000 0.752 278 L CB -0.640 41.377 42.059 -0.070 0.000 0.896 278 L HN 0.482 nan 8.230 nan 0.000 0.433 279 Q N -0.380 119.405 119.800 -0.026 0.000 2.061 279 Q HA -0.232 4.106 4.340 -0.003 0.000 0.204 279 Q C 2.481 178.475 176.000 -0.009 0.000 0.984 279 Q CA 2.048 57.842 55.803 -0.015 0.000 0.846 279 Q CB -0.287 28.442 28.738 -0.016 0.000 0.902 279 Q HN 0.641 nan 8.270 nan 0.000 0.421 280 S N 0.341 116.035 115.700 -0.010 0.000 2.420 280 S HA -0.138 4.331 4.470 -0.003 0.000 0.237 280 S C 1.697 176.296 174.600 -0.003 0.000 1.023 280 S CA 1.055 59.251 58.200 -0.006 0.000 0.991 280 S CB -0.172 63.025 63.200 -0.005 0.000 0.792 280 S HN 0.361 nan 8.310 nan 0.000 0.488 281 A N -0.013 122.806 122.820 -0.001 0.000 2.370 281 A HA 0.624 4.943 4.320 -0.003 0.000 0.238 281 A C 1.595 179.183 177.584 0.006 0.000 1.289 281 A CA 0.373 52.413 52.037 0.004 0.000 0.885 281 A CB -1.160 17.847 19.000 0.012 0.000 0.961 281 A HN 1.539 nan 8.150 nan 0.000 0.499 282 G N -1.501 107.301 108.800 0.003 0.000 2.217 282 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.246 282 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.246 282 G C 0.300 175.207 174.900 0.012 0.000 0.990 282 G CA 0.052 45.156 45.100 0.007 0.000 0.627 282 G HN 0.809 nan 8.290 nan 0.000 0.522 283 V N 1.975 121.894 119.914 0.009 0.000 2.485 283 V HA 0.338 4.457 4.120 -0.003 0.000 0.287 283 V C 1.110 177.209 176.094 0.009 0.000 1.022 283 V CA -0.037 62.269 62.300 0.009 0.000 1.067 283 V CB 1.424 33.243 31.823 -0.007 0.000 0.967 283 V HN 0.343 nan 8.190 nan 0.000 0.479 284 V N 6.492 126.418 119.914 0.020 0.000 2.432 284 V HA 0.222 4.340 4.120 -0.003 0.000 0.271 284 V C 0.196 176.305 176.094 0.025 0.000 1.046 284 V CA -0.366 61.948 62.300 0.024 0.000 0.945 284 V CB 1.360 33.205 31.823 0.036 0.000 0.992 284 V HN 0.586 nan 8.190 nan 0.000 0.471 285 V N 4.706 124.631 119.914 0.018 0.000 2.350 285 V HA 0.254 4.372 4.120 -0.003 0.000 0.276 285 V C 0.624 176.753 176.094 0.058 0.000 1.028 285 V CA -0.061 62.251 62.300 0.019 0.000 0.860 285 V CB 1.707 33.517 31.823 -0.022 0.000 0.990 285 V HN 0.948 nan 8.190 nan 0.000 0.453 286 S N 5.609 121.377 115.700 0.113 0.000 2.533 286 S HA 0.147 4.615 4.470 -0.003 0.000 0.282 286 S C 1.247 175.988 174.600 0.236 0.000 1.304 286 S CA -0.528 57.766 58.200 0.157 0.000 1.063 286 S CB 0.500 63.806 63.200 0.177 0.000 0.881 286 S HN 0.576 nan 8.310 nan 0.000 0.493 287 M N 3.450 123.151 119.600 0.169 0.000 2.193 287 M HA 0.099 4.577 4.480 -0.003 0.000 0.265 287 M C 1.321 177.794 176.300 0.287 0.000 1.071 287 M CA 0.769 56.182 55.300 0.187 0.000 1.140 287 M CB -1.755 30.904 32.600 0.099 0.000 1.369 287 M HN 0.653 nan 8.290 nan 0.000 0.423 288 S N 2.120 117.905 115.700 0.141 0.000 2.525 288 S HA 0.304 4.772 4.470 -0.003 0.000 0.278 288 S C -1.744 172.711 174.600 -0.241 0.000 1.234 288 S CA -1.538 56.662 58.200 -0.001 0.000 1.058 288 S CB 1.316 64.500 63.200 -0.027 0.000 0.983 288 S HN 0.052 nan 8.310 nan 0.000 0.495 289 P HA 0.118 nan 4.420 nan 0.000 0.241 289 P C 0.861 177.908 177.300 -0.422 0.000 1.191 289 P CA 0.428 62.896 63.100 -1.054 0.000 0.771 289 P CB -0.032 30.850 31.700 -1.363 0.000 0.929 290 A N -0.063 122.602 122.820 -0.258 0.000 2.119 290 A HA -0.044 4.274 4.320 -0.003 0.000 0.216 290 A C 1.690 179.219 177.584 -0.091 0.000 1.152 290 A CA 0.958 52.912 52.037 -0.138 0.000 0.708 290 A CB -0.475 18.469 19.000 -0.093 0.000 0.805 290 A HN 0.060 nan 8.150 nan 0.000 0.460 291 Q N -0.363 119.388 119.800 -0.082 0.000 2.225 291 Q HA 0.353 4.691 4.340 -0.003 0.000 0.259 291 Q C 0.903 176.894 176.000 -0.016 0.000 0.872 291 Q CA 0.023 55.804 55.803 -0.036 0.000 1.042 291 Q CB 0.172 28.904 28.738 -0.010 0.000 1.142 291 Q HN 0.645 nan 8.270 nan 0.000 0.463 292 L N -1.100 120.105 121.223 -0.029 0.000 2.179 292 L HA 0.009 4.347 4.340 -0.003 0.000 0.208 292 L C 2.060 178.921 176.870 -0.014 0.000 1.096 292 L CA 1.225 56.063 54.840 -0.003 0.000 0.779 292 L CB -0.250 41.807 42.059 -0.003 0.000 0.922 292 L HN 0.332 nan 8.230 nan 0.000 0.443 293 G N -0.026 108.753 108.800 -0.035 0.000 2.394 293 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.214 293 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.214 293 G C 1.725 176.623 174.900 -0.003 0.000 1.176 293 G CA 1.221 46.293 45.100 -0.046 0.000 0.786 293 G HN 0.408 nan 8.290 nan 0.000 0.533 294 T N -1.429 113.119 114.554 -0.011 0.000 2.821 294 T HA -0.103 4.246 4.350 -0.003 0.000 0.267 294 T C 2.309 177.059 174.700 0.083 0.000 1.046 294 T CA 2.069 64.184 62.100 0.025 0.000 1.139 294 T CB -0.769 68.092 68.868 -0.012 0.000 0.871 294 T HN 0.142 nan 8.240 nan 0.000 0.454 295 T N 1.768 116.352 114.554 0.051 0.000 2.708 295 T HA 0.128 4.477 4.350 -0.003 0.000 0.266 295 T C 1.793 176.531 174.700 0.063 0.000 1.037 295 T CA 1.244 63.379 62.100 0.058 0.000 1.146 295 T CB -0.452 68.446 68.868 0.050 0.000 0.865 295 T HN 0.414 nan 8.240 nan 0.000 0.435 296 I N -0.022 120.570 120.570 0.035 0.000 2.676 296 I HA -0.087 4.081 4.170 -0.003 0.000 0.259 296 I C 2.049 178.147 176.117 -0.032 0.000 1.194 296 I CA 0.848 62.151 61.300 0.004 0.000 1.473 296 I CB -0.092 37.861 38.000 -0.078 0.000 1.096 296 I HN 0.261 nan 8.210 nan 0.000 0.443 297 Y N 1.855 122.095 120.300 -0.100 0.000 2.114 297 Y HA -0.286 4.263 4.550 -0.002 0.000 0.284 297 Y C 2.379 178.295 175.900 0.027 0.000 1.143 297 Y CA 1.874 59.919 58.100 -0.091 0.000 1.135 297 Y CB -0.166 38.247 38.460 -0.078 0.000 0.980 297 Y HN 0.002 nan 8.280 nan 0.000 0.499 298 K N -0.230 120.240 120.400 0.117 0.000 2.103 298 K HA -0.189 4.129 4.320 -0.003 0.000 0.207 298 K C 1.934 178.564 176.600 0.050 0.000 1.048 298 K CA 1.498 57.833 56.287 0.080 0.000 0.930 298 K CB -0.107 32.452 32.500 0.100 0.000 0.716 298 K HN 0.315 nan 8.250 nan 0.000 0.444 299 E N 0.376 120.629 120.200 0.087 0.000 2.051 299 E HA -0.156 4.192 4.350 -0.003 0.000 0.192 299 E C 1.965 178.655 176.600 0.150 0.000 0.991 299 E CA 1.174 57.644 56.400 0.116 0.000 0.799 299 E CB -0.278 29.516 29.700 0.157 0.000 0.748 299 E HN 0.199 nan 8.360 nan 0.000 0.449 300 F N 1.531 121.403 119.950 -0.130 0.000 2.126 300 F HA -0.152 4.373 4.527 -0.003 0.000 0.299 300 F C 2.508 178.200 175.800 -0.180 0.000 1.096 300 F CA 1.292 59.194 58.000 -0.164 0.000 1.255 300 F CB -0.580 38.282 39.000 -0.230 0.000 0.997 300 F HN 0.134 nan 8.300 nan 0.000 0.479 301 E N 0.262 120.435 120.200 -0.046 0.000 2.077 301 E HA -0.226 4.122 4.350 -0.003 0.000 0.193 301 E C 2.139 178.719 176.600 -0.033 0.000 0.989 301 E CA 1.331 57.682 56.400 -0.082 0.000 0.800 301 E CB 0.019 29.658 29.700 -0.101 0.000 0.746 301 E HN 0.364 nan 8.360 nan 0.000 0.452 302 K N 0.092 120.483 120.400 -0.014 0.000 2.002 302 K HA -0.120 4.198 4.320 -0.003 0.000 0.209 302 K C 2.160 178.741 176.600 -0.033 0.000 1.048 302 K CA 1.331 57.611 56.287 -0.012 0.000 0.930 302 K CB -0.136 32.365 32.500 0.001 0.000 0.714 302 K HN 0.010 nan 8.250 nan 0.000 0.438 303 R N 1.131 121.598 120.500 -0.055 0.000 2.339 303 R HA 0.029 4.367 4.340 -0.003 0.000 0.199 303 R C -0.176 176.066 176.300 -0.096 0.000 1.018 303 R CA 0.298 56.346 56.100 -0.087 0.000 1.036 303 R CB -0.065 30.153 30.300 -0.137 0.000 0.899 303 R HN 0.161 nan 8.270 nan 0.000 0.473 304 K N -0.488 119.867 120.400 -0.075 0.000 3.096 304 K HA -0.230 4.088 4.320 -0.003 0.000 0.266 304 K C 0.146 176.695 176.600 -0.086 0.000 1.043 304 K CA 0.807 57.056 56.287 -0.063 0.000 0.758 304 K CB -1.288 31.184 32.500 -0.046 0.000 1.260 304 K HN 0.293 nan 8.250 nan 0.000 0.481 305 M N 0.053 119.574 119.600 -0.133 0.000 2.495 305 M HA 0.129 4.607 4.480 -0.003 0.000 0.237 305 M C 0.855 177.136 176.300 -0.032 0.000 1.131 305 M CA 0.230 55.423 55.300 -0.179 0.000 1.032 305 M CB 0.227 32.518 32.600 -0.515 0.000 1.513 305 M HN 0.182 nan 8.290 nan 0.000 0.488 306 L N 0.000 121.230 121.223 0.012 0.000 2.949 306 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 306 L CA 0.000 54.864 54.840 0.040 0.000 0.813 306 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 306 L HN 0.000 nan 8.230 nan 0.000 0.502