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 3cqd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVRIYTLTLA PSLDSATITP QIYPEGKLRC TAPVFEPGGG GINVARAIAH DATA SEQUENCE LGGSATAIFP AGGATGEHLV SLLADENVPV ATVEAKDWTR QNLHVHVEAS DATA SEQUENCE GEQYRFVMPG AALNEDEFRQ LEEQVLEIES GAILVISGSL PPGVKLEKLT DATA SEQUENCE QLISAAQKQG IRCIVDSSGE ALSAALAIGN IELVKPNQKE LSALVNRELT DATA SEQUENCE QPDDVRKAAQ EIVNSGKAKR VVVSLGPQGA LGVDSENCIQ VVPPPVKSQS DATA SEQUENCE TVGAGDSMVG AMTLKLAENA SLEEMVRFGV AAGSAATLNQ GTRLCSHDDT DATA SEQUENCE QKIYAYLS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 V N 1.911 121.826 119.914 0.002 0.000 3.264 2 V HA 0.640 4.761 4.120 0.002 0.000 0.304 2 V C 0.426 176.521 176.094 0.002 0.000 1.086 2 V CA -0.577 61.731 62.300 0.014 0.000 1.090 2 V CB 0.770 32.611 31.823 0.031 0.000 1.112 2 V HN 0.871 nan 8.190 nan 0.000 0.472 3 R N 1.203 121.715 120.500 0.021 0.000 2.590 3 R HA 0.550 4.891 4.340 0.002 0.000 0.274 3 R C -0.601 175.661 176.300 -0.063 0.000 1.061 3 R CA -0.032 56.042 56.100 -0.044 0.000 1.081 3 R CB 0.410 30.741 30.300 0.052 0.000 0.984 3 R HN 0.680 nan 8.270 nan 0.000 0.448 4 I N 2.841 123.254 120.570 -0.261 0.000 2.509 4 I HA 0.358 4.529 4.170 0.002 0.000 0.293 4 I C -0.904 174.958 176.117 -0.425 0.000 1.020 4 I CA -0.837 60.360 61.300 -0.170 0.000 1.088 4 I CB 1.352 39.301 38.000 -0.086 0.000 1.267 4 I HN 0.437 nan 8.210 nan 0.000 0.430 5 Y N 2.141 122.450 120.300 0.015 0.000 2.576 5 Y HA 0.638 5.190 4.550 0.002 0.000 0.346 5 Y C 0.274 176.188 175.900 0.023 0.000 1.018 5 Y CA -0.863 57.248 58.100 0.018 0.000 1.050 5 Y CB 2.385 40.851 38.460 0.010 0.000 1.280 5 Y HN 0.541 nan 8.280 nan 0.000 0.474 6 T N -0.142 114.524 114.554 0.187 0.000 2.907 6 T HA 0.736 5.087 4.350 0.002 0.000 0.292 6 T C -1.845 172.937 174.700 0.137 0.000 1.043 6 T CA -0.781 61.394 62.100 0.125 0.000 1.003 6 T CB 1.820 70.734 68.868 0.077 0.000 1.084 6 T HN 0.506 nan 8.240 nan 0.000 0.483 7 L N 1.709 122.993 121.223 0.101 0.000 2.381 7 L HA 0.723 5.064 4.340 0.002 0.000 0.274 7 L C -0.745 176.180 176.870 0.091 0.000 0.988 7 L CA -0.114 54.783 54.840 0.095 0.000 0.824 7 L CB 2.169 44.260 42.059 0.052 0.000 1.263 7 L HN 0.965 nan 8.230 nan 0.000 0.410 8 T N 6.450 121.079 114.554 0.125 0.000 2.912 8 T HA 0.359 4.710 4.350 0.002 0.000 0.326 8 T C 1.290 176.064 174.700 0.122 0.000 1.080 8 T CA -0.319 61.838 62.100 0.094 0.000 1.000 8 T CB 0.738 69.628 68.868 0.037 0.000 1.008 8 T HN 0.555 nan 8.240 nan 0.000 0.473 9 L N 1.300 122.585 121.223 0.104 0.000 2.313 9 L HA 0.234 4.575 4.340 0.002 0.000 0.214 9 L C 1.553 178.483 176.870 0.100 0.000 1.119 9 L CA 0.489 55.403 54.840 0.122 0.000 0.809 9 L CB -0.008 42.147 42.059 0.160 0.000 0.933 9 L HN 0.606 nan 8.230 nan 0.000 0.449 10 A N 0.515 123.377 122.820 0.069 0.000 2.938 10 A HA 0.528 4.848 4.320 0.002 0.000 0.344 10 A C -2.449 175.147 177.584 0.020 0.000 1.142 10 A CA -1.174 50.888 52.037 0.042 0.000 0.841 10 A CB -0.144 18.872 19.000 0.027 0.000 1.083 10 A HN -0.091 nan 8.150 nan 0.000 0.479 11 P HA 0.585 nan 4.420 nan 0.000 0.282 11 P C -0.084 177.201 177.300 -0.025 0.000 1.287 11 P CA -0.258 62.815 63.100 -0.045 0.000 0.792 11 P CB 1.255 32.892 31.700 -0.105 0.000 1.163 12 S N -1.160 114.512 115.700 -0.046 0.000 2.596 12 S HA 0.589 5.060 4.470 0.002 0.000 0.270 12 S C -1.449 173.145 174.600 -0.010 0.000 1.155 12 S CA -0.797 57.397 58.200 -0.010 0.000 0.827 12 S CB 0.893 64.092 63.200 -0.002 0.000 1.130 12 S HN 0.326 nan 8.310 nan 0.000 0.467 13 L N 2.071 123.309 121.223 0.025 0.000 2.301 13 L HA 0.579 4.920 4.340 0.002 0.000 0.278 13 L C -1.473 175.448 176.870 0.085 0.000 1.022 13 L CA -0.107 54.759 54.840 0.043 0.000 0.854 13 L CB 0.502 42.562 42.059 0.001 0.000 1.226 13 L HN 0.666 nan 8.230 nan 0.000 0.429 14 D N 2.727 123.171 120.400 0.074 0.000 2.255 14 D HA 0.265 4.906 4.640 0.002 0.000 0.249 14 D C -0.360 176.028 176.300 0.148 0.000 1.078 14 D CA -0.000 54.001 54.000 0.003 0.000 0.896 14 D CB 1.563 42.207 40.800 -0.259 0.000 1.194 14 D HN 0.412 nan 8.370 nan 0.000 0.429 15 S N 0.633 116.398 115.700 0.108 0.000 2.422 15 S HA 0.564 5.035 4.470 0.002 0.000 0.298 15 S C -0.134 174.471 174.600 0.007 0.000 1.118 15 S CA -0.743 57.510 58.200 0.088 0.000 1.083 15 S CB 1.086 64.363 63.200 0.128 0.000 0.971 15 S HN 0.500 nan 8.310 nan 0.000 0.478 16 A N 3.324 126.138 122.820 -0.010 0.000 2.260 16 A HA 0.723 5.044 4.320 0.002 0.000 0.314 16 A C 0.203 177.794 177.584 0.013 0.000 1.257 16 A CA -0.494 51.583 52.037 0.067 0.000 0.871 16 A CB 0.873 19.929 19.000 0.093 0.000 1.166 16 A HN 0.614 nan 8.150 nan 0.000 0.522 17 T N 1.829 116.425 114.554 0.070 0.000 2.883 17 T HA 0.702 5.052 4.350 0.002 0.000 0.296 17 T C -0.998 173.759 174.700 0.096 0.000 1.117 17 T CA -0.363 61.762 62.100 0.042 0.000 1.006 17 T CB 0.628 69.511 68.868 0.026 0.000 1.191 17 T HN 0.478 nan 8.240 nan 0.000 0.508 18 I N 1.749 122.362 120.570 0.073 0.000 2.569 18 I HA 0.588 4.759 4.170 0.002 0.000 0.296 18 I C -0.205 175.955 176.117 0.072 0.000 1.028 18 I CA -0.710 60.659 61.300 0.115 0.000 1.082 18 I CB 2.475 40.534 38.000 0.098 0.000 1.264 18 I HN 0.505 nan 8.210 nan 0.000 0.429 19 T N 5.406 120.004 114.554 0.074 0.000 2.956 19 T HA 0.393 4.744 4.350 0.002 0.000 0.312 19 T C -2.155 172.565 174.700 0.034 0.000 1.151 19 T CA -1.656 60.460 62.100 0.026 0.000 1.024 19 T CB 1.973 70.828 68.868 -0.022 0.000 1.140 19 T HN 0.305 nan 8.240 nan 0.000 0.473 20 P HA -0.022 nan 4.420 nan 0.000 0.217 20 P C 0.018 177.347 177.300 0.049 0.000 1.150 20 P CA 1.152 64.282 63.100 0.051 0.000 0.832 20 P CB 0.393 32.128 31.700 0.059 0.000 0.787 21 Q N -1.313 118.509 119.800 0.037 0.000 2.501 21 Q HA 0.553 4.894 4.340 0.002 0.000 0.288 21 Q C -0.850 175.102 176.000 -0.080 0.000 1.051 21 Q CA -0.809 55.032 55.803 0.063 0.000 0.788 21 Q CB 2.769 31.653 28.738 0.243 0.000 1.469 21 Q HN 0.035 nan 8.270 nan 0.000 0.416 22 I N 1.707 122.243 120.570 -0.057 0.000 2.498 22 I HA 0.588 4.759 4.170 0.002 0.000 0.290 22 I C -1.812 174.255 176.117 -0.083 0.000 1.032 22 I CA -0.683 60.482 61.300 -0.225 0.000 1.073 22 I CB 1.128 38.961 38.000 -0.278 0.000 1.251 22 I HN 0.626 nan 8.210 nan 0.000 0.426 23 Y N 5.666 125.928 120.300 -0.064 0.000 2.641 23 Y HA 0.710 5.261 4.550 0.002 0.000 0.333 23 Y C -3.015 172.857 175.900 -0.047 0.000 1.174 23 Y CA -2.105 55.968 58.100 -0.044 0.000 1.057 23 Y CB -0.018 38.427 38.460 -0.025 0.000 1.322 23 Y HN 0.315 nan 8.280 nan 0.000 0.457 24 P HA 0.295 nan 4.420 nan 0.000 0.277 24 P C -0.159 177.228 177.300 0.146 0.000 1.271 24 P CA 0.326 63.473 63.100 0.080 0.000 0.795 24 P CB 1.932 33.668 31.700 0.060 0.000 1.101 25 E N -0.910 119.329 120.200 0.066 0.000 4.308 25 E HA -0.161 4.190 4.350 0.002 0.000 0.178 25 E C 0.849 177.496 176.600 0.078 0.000 1.202 25 E CA 2.177 58.616 56.400 0.065 0.000 2.440 25 E CB -2.102 27.641 29.700 0.072 0.000 1.767 25 E HN 0.766 nan 8.360 nan 0.000 0.455 26 G N 1.017 109.923 108.800 0.177 0.000 2.636 26 G HA2 0.381 4.342 3.960 0.002 0.000 0.246 26 G HA3 0.381 4.342 3.960 0.002 0.000 0.246 26 G C -0.658 174.280 174.900 0.064 0.000 1.216 26 G CA 0.161 45.375 45.100 0.190 0.000 0.854 26 G HN 0.157 nan 8.290 nan 0.000 0.572 27 K N 0.570 120.998 120.400 0.047 0.000 2.378 27 K HA 0.163 4.484 4.320 0.002 0.000 0.288 27 K C -0.150 176.418 176.600 -0.052 0.000 1.057 27 K CA 0.100 56.379 56.287 -0.014 0.000 0.971 27 K CB 0.770 33.272 32.500 0.002 0.000 0.975 27 K HN 0.225 nan 8.250 nan 0.000 0.475 28 L N 4.151 125.290 121.223 -0.140 0.000 2.283 28 L HA 0.268 4.609 4.340 0.002 0.000 0.287 28 L C 0.614 177.428 176.870 -0.092 0.000 1.073 28 L CA -0.514 54.215 54.840 -0.186 0.000 0.822 28 L CB 0.489 42.379 42.059 -0.282 0.000 1.186 28 L HN 0.490 nan 8.230 nan 0.000 0.436 29 R N 3.149 123.619 120.500 -0.049 0.000 2.351 29 R HA 0.278 4.619 4.340 0.002 0.000 0.318 29 R C -1.099 175.188 176.300 -0.023 0.000 1.055 29 R CA -0.257 55.830 56.100 -0.023 0.000 0.968 29 R CB 0.310 30.609 30.300 -0.001 0.000 0.974 29 R HN 0.642 nan 8.270 nan 0.000 0.439 30 C N 3.505 122.792 119.300 -0.022 0.000 2.411 30 C HA 0.399 4.860 4.460 0.002 0.000 0.330 30 C C 0.602 175.585 174.990 -0.012 0.000 1.224 30 C CA -0.703 58.308 59.018 -0.012 0.000 1.770 30 C CB 1.491 29.224 27.740 -0.011 0.000 2.297 30 C HN 0.920 nan 8.230 nan 0.000 0.507 31 T N 0.611 115.160 114.554 -0.007 0.000 2.856 31 T HA 0.443 4.794 4.350 0.002 0.000 0.306 31 T C 0.398 175.071 174.700 -0.045 0.000 1.062 31 T CA -0.272 61.816 62.100 -0.020 0.000 1.083 31 T CB 0.503 69.362 68.868 -0.015 0.000 0.984 31 T HN 1.117 nan 8.240 nan 0.000 0.542 32 A N 4.156 126.942 122.820 -0.056 0.000 2.573 32 A HA 0.350 4.671 4.320 0.002 0.000 0.250 32 A C -1.369 176.118 177.584 -0.162 0.000 1.049 32 A CA -1.002 50.979 52.037 -0.092 0.000 0.767 32 A CB -0.947 18.007 19.000 -0.076 0.000 0.965 32 A HN 0.817 nan 8.150 nan 0.000 0.514 33 P HA 0.208 nan 4.420 nan 0.000 0.271 33 P C -0.550 176.410 177.300 -0.566 0.000 1.218 33 P CA -0.135 62.734 63.100 -0.384 0.000 0.780 33 P CB 0.769 32.181 31.700 -0.480 0.000 0.901 34 V N 3.849 123.534 119.914 -0.382 0.000 2.407 34 V HA 0.227 4.348 4.120 0.002 0.000 0.278 34 V C 0.360 176.274 176.094 -0.299 0.000 1.037 34 V CA -0.306 61.812 62.300 -0.302 0.000 0.900 34 V CB -0.158 31.603 31.823 -0.102 0.000 0.983 34 V HN 0.351 nan 8.190 nan 0.000 0.459 35 F N 3.282 123.284 119.950 0.087 0.000 2.399 35 F HA 0.473 5.001 4.527 0.001 0.000 0.342 35 F C 0.804 176.667 175.800 0.104 0.000 1.106 35 F CA -0.205 57.860 58.000 0.109 0.000 1.196 35 F CB 0.817 39.933 39.000 0.193 0.000 1.163 35 F HN 0.462 nan 8.300 nan 0.000 0.547 36 E N 3.167 123.528 120.200 0.268 0.000 2.317 36 E HA 0.346 4.697 4.350 0.002 0.000 0.270 36 E C -2.732 173.931 176.600 0.105 0.000 0.885 36 E CA -2.488 54.002 56.400 0.150 0.000 0.760 36 E CB 2.131 31.904 29.700 0.121 0.000 1.227 36 E HN 0.180 nan 8.360 nan 0.000 0.434 37 P HA 0.184 nan 4.420 nan 0.000 0.281 37 P C -0.567 176.716 177.300 -0.028 0.000 1.252 37 P CA -0.244 62.845 63.100 -0.018 0.000 0.778 37 P CB 1.002 32.667 31.700 -0.058 0.000 0.895 38 G N 1.260 110.027 108.800 -0.055 0.000 2.453 38 G HA2 0.723 4.684 3.960 0.002 0.000 0.323 38 G HA3 0.723 4.684 3.960 0.002 0.000 0.323 38 G C -0.514 174.338 174.900 -0.080 0.000 1.198 38 G CA -0.874 44.204 45.100 -0.038 0.000 0.959 38 G HN 0.754 nan 8.290 nan 0.000 0.482 39 G N -1.254 107.518 108.800 -0.047 0.000 2.627 39 G HA2 0.431 4.392 3.960 0.002 0.000 0.680 39 G HA3 0.431 4.392 3.960 0.002 0.000 0.680 39 G C 0.799 175.671 174.900 -0.047 0.000 1.341 39 G CA 0.016 45.084 45.100 -0.052 0.000 0.835 39 G HN 1.511 nan 8.290 nan 0.000 0.643 40 G N 0.366 109.153 108.800 -0.022 0.000 2.453 40 G HA2 0.215 4.176 3.960 0.002 0.000 0.215 40 G HA3 0.215 4.176 3.960 0.002 0.000 0.215 40 G C 1.984 176.871 174.900 -0.022 0.000 1.201 40 G CA 2.013 47.104 45.100 -0.015 0.000 0.784 40 G HN 1.910 nan 8.290 nan 0.000 0.545 41 G N 0.715 109.509 108.800 -0.010 0.000 2.422 41 G HA2 -0.151 3.810 3.960 0.002 0.000 0.218 41 G HA3 -0.151 3.810 3.960 0.002 0.000 0.218 41 G C 1.795 176.680 174.900 -0.026 0.000 1.146 41 G CA 0.748 45.850 45.100 0.004 0.000 0.769 41 G HN 0.441 nan 8.290 nan 0.000 0.547 42 I N 0.798 121.317 120.570 -0.086 0.000 2.226 42 I HA -0.164 4.007 4.170 0.002 0.000 0.245 42 I C 2.419 178.470 176.117 -0.109 0.000 1.100 42 I CA 0.900 62.109 61.300 -0.152 0.000 1.374 42 I CB -0.124 37.684 38.000 -0.321 0.000 1.057 42 I HN 0.135 nan 8.210 nan 0.000 0.413 43 N N 0.132 118.777 118.700 -0.093 0.000 2.354 43 N HA -0.068 4.673 4.740 0.002 0.000 0.179 43 N C 1.909 177.358 175.510 -0.101 0.000 1.021 43 N CA 0.858 53.852 53.050 -0.094 0.000 0.887 43 N CB 0.163 38.611 38.487 -0.066 0.000 0.974 43 N HN 0.172 nan 8.380 nan 0.000 0.437 44 V N 1.926 121.799 119.914 -0.068 0.000 2.295 44 V HA -0.220 3.901 4.120 0.002 0.000 0.246 44 V C 2.541 178.596 176.094 -0.066 0.000 1.049 44 V CA 1.926 64.193 62.300 -0.056 0.000 1.024 44 V CB -0.864 30.946 31.823 -0.022 0.000 0.648 44 V HN 0.258 nan 8.190 nan 0.000 0.447 45 A N -0.269 122.519 122.820 -0.054 0.000 1.902 45 A HA -0.230 4.091 4.320 0.002 0.000 0.217 45 A C 2.380 179.910 177.584 -0.089 0.000 1.181 45 A CA 1.852 53.860 52.037 -0.048 0.000 0.623 45 A CB -0.491 18.501 19.000 -0.013 0.000 0.818 45 A HN 0.509 nan 8.150 nan 0.000 0.443 46 R N -0.661 119.754 120.500 -0.142 0.000 2.073 46 R HA -0.078 4.263 4.340 0.002 0.000 0.234 46 R C 2.543 178.535 176.300 -0.514 0.000 1.134 46 R CA 1.228 57.168 56.100 -0.266 0.000 0.952 46 R CB -0.499 29.643 30.300 -0.264 0.000 0.850 46 R HN 0.510 nan 8.270 nan 0.000 0.433 47 A N 1.240 123.828 122.820 -0.386 0.000 1.908 47 A HA -0.171 4.150 4.320 0.002 0.000 0.218 47 A C 2.158 179.657 177.584 -0.141 0.000 1.181 47 A CA 1.339 53.189 52.037 -0.312 0.000 0.627 47 A CB -0.530 18.368 19.000 -0.170 0.000 0.818 47 A HN 0.204 nan 8.150 nan 0.000 0.445 48 I N -0.354 120.165 120.570 -0.086 0.000 2.226 48 I HA -0.288 3.883 4.170 0.002 0.000 0.245 48 I C 2.975 179.110 176.117 0.029 0.000 1.100 48 I CA 1.026 62.322 61.300 -0.007 0.000 1.374 48 I CB -0.292 37.702 38.000 -0.011 0.000 1.057 48 I HN 0.368 nan 8.210 nan 0.000 0.413 49 A N 0.213 123.039 122.820 0.009 0.000 1.908 49 A HA -0.271 4.050 4.320 0.002 0.000 0.218 49 A C 2.100 179.802 177.584 0.195 0.000 1.181 49 A CA 1.843 53.927 52.037 0.078 0.000 0.627 49 A CB -0.924 18.122 19.000 0.077 0.000 0.818 49 A HN 0.417 nan 8.150 nan 0.000 0.445 50 H N -0.180 118.905 119.070 0.025 0.000 2.387 50 H HA -0.019 4.537 4.556 0.001 0.000 0.299 50 H C 1.611 176.994 175.328 0.091 0.000 1.099 50 H CA 1.351 57.424 56.048 0.040 0.000 1.315 50 H CB -0.452 29.324 29.762 0.022 0.000 1.380 50 H HN 0.423 nan 8.280 nan 0.000 0.513 51 L N -0.656 120.702 121.223 0.225 0.000 2.627 51 L HA 0.155 4.496 4.340 0.002 0.000 0.233 51 L C 1.296 178.328 176.870 0.270 0.000 1.144 51 L CA 0.529 55.525 54.840 0.260 0.000 0.892 51 L CB 0.052 42.234 42.059 0.206 0.000 1.039 51 L HN 0.480 nan 8.230 nan 0.000 0.442 52 G N -0.259 108.638 108.800 0.161 0.000 2.141 52 G HA2 -0.206 3.755 3.960 0.002 0.000 0.242 52 G HA3 -0.206 3.755 3.960 0.002 0.000 0.242 52 G C 0.436 175.370 174.900 0.057 0.000 0.982 52 G CA -0.139 45.008 45.100 0.079 0.000 0.662 52 G HN 0.518 nan 8.290 nan 0.000 0.527 53 G N -1.002 107.837 108.800 0.065 0.000 2.613 53 G HA2 0.700 4.661 3.960 0.002 0.000 0.303 53 G HA3 0.700 4.661 3.960 0.002 0.000 0.303 53 G C -0.310 174.594 174.900 0.007 0.000 1.312 53 G CA 0.422 45.539 45.100 0.029 0.000 1.036 53 G HN 1.114 nan 8.290 nan 0.000 0.513 54 S N -1.339 114.347 115.700 -0.023 0.000 2.672 54 S HA 0.690 5.161 4.470 0.002 0.000 0.291 54 S C -0.472 174.073 174.600 -0.093 0.000 1.145 54 S CA -0.216 57.955 58.200 -0.048 0.000 1.013 54 S CB 0.958 64.126 63.200 -0.054 0.000 1.017 54 S HN 1.350 nan 8.310 nan 0.000 0.487 55 A N 3.442 126.207 122.820 -0.090 0.000 2.393 55 A HA 0.744 5.065 4.320 0.002 0.000 0.306 55 A C -0.307 177.209 177.584 -0.114 0.000 1.050 55 A CA -0.647 51.308 52.037 -0.136 0.000 0.724 55 A CB 1.447 20.403 19.000 -0.073 0.000 1.248 55 A HN 0.617 nan 8.150 nan 0.000 0.424 56 T N 2.365 116.802 114.554 -0.194 0.000 2.728 56 T HA 0.510 4.861 4.350 0.002 0.000 0.296 56 T C 0.404 175.166 174.700 0.104 0.000 0.940 56 T CA 0.324 62.399 62.100 -0.043 0.000 1.013 56 T CB 0.848 69.691 68.868 -0.041 0.000 0.912 56 T HN 1.034 nan 8.240 nan 0.000 0.484 57 A N 4.972 127.885 122.820 0.156 0.000 2.302 57 A HA 0.565 4.886 4.320 0.002 0.000 0.295 57 A C 0.115 177.908 177.584 0.348 0.000 1.235 57 A CA -0.546 51.649 52.037 0.264 0.000 0.876 57 A CB -0.305 18.863 19.000 0.281 0.000 1.133 57 A HN 0.885 nan 8.150 nan 0.000 0.533 58 I N 3.631 124.370 120.570 0.281 0.000 2.331 58 I HA 0.616 4.787 4.170 0.002 0.000 0.292 58 I C -0.486 175.789 176.117 0.264 0.000 0.998 58 I CA -0.197 61.184 61.300 0.134 0.000 1.267 58 I CB 0.680 38.714 38.000 0.057 0.000 1.386 58 I HN 0.704 nan 8.210 nan 0.000 0.476 59 F N 5.772 125.720 119.950 -0.002 0.000 2.744 59 F HA 0.611 5.139 4.527 0.002 0.000 0.311 59 F C -3.218 172.579 175.800 -0.004 0.000 1.144 59 F CA -2.577 55.421 58.000 -0.002 0.000 0.938 59 F CB 0.774 39.779 39.000 0.009 0.000 1.292 59 F HN 0.093 nan 8.300 nan 0.000 0.444 60 P HA 0.484 nan 4.420 nan 0.000 0.279 60 P C -1.232 176.184 177.300 0.192 0.000 1.239 60 P CA -0.034 63.112 63.100 0.077 0.000 0.789 60 P CB 1.618 33.370 31.700 0.087 0.000 0.933 61 A N 2.378 125.252 122.820 0.089 0.000 2.374 61 A HA 0.760 5.081 4.320 0.002 0.000 0.305 61 A C -0.312 177.331 177.584 0.098 0.000 1.053 61 A CA -0.625 51.504 52.037 0.154 0.000 0.726 61 A CB 1.516 20.601 19.000 0.141 0.000 1.229 61 A HN 0.574 nan 8.150 nan 0.000 0.431 62 G N 0.699 109.574 108.800 0.124 0.000 2.707 62 G HA2 0.756 4.717 3.960 0.002 0.000 0.299 62 G HA3 0.756 4.717 3.960 0.002 0.000 0.299 62 G C 0.242 175.238 174.900 0.161 0.000 1.442 62 G CA 0.343 45.518 45.100 0.126 0.000 1.009 62 G HN 2.284 nan 8.290 nan 0.000 0.515 63 G N 0.478 109.353 108.800 0.126 0.000 2.750 63 G HA2 0.247 4.208 3.960 0.002 0.000 0.228 63 G HA3 0.247 4.208 3.960 0.002 0.000 0.228 63 G C 1.341 176.276 174.900 0.058 0.000 1.367 63 G CA 0.353 45.512 45.100 0.098 0.000 0.871 63 G HN 1.951 nan 8.290 nan 0.000 0.560 64 A N -1.273 121.552 122.820 0.008 0.000 2.024 64 A HA 0.078 4.399 4.320 0.002 0.000 0.220 64 A C 2.727 180.301 177.584 -0.017 0.000 1.164 64 A CA 3.499 55.527 52.037 -0.015 0.000 0.643 64 A CB -1.099 17.862 19.000 -0.066 0.000 0.806 64 A HN 2.313 nan 8.150 nan 0.000 0.451 65 T N -2.804 111.742 114.554 -0.012 0.000 2.812 65 T HA 0.053 4.404 4.350 0.002 0.000 0.264 65 T C 1.976 176.714 174.700 0.064 0.000 1.042 65 T CA 1.400 63.488 62.100 -0.020 0.000 1.140 65 T CB -1.021 67.874 68.868 0.046 0.000 0.870 65 T HN 0.393 nan 8.240 nan 0.000 0.445 66 G N 1.622 110.488 108.800 0.110 0.000 2.446 66 G HA2 -0.206 3.755 3.960 0.002 0.000 0.217 66 G HA3 -0.206 3.755 3.960 0.002 0.000 0.217 66 G C 1.554 176.533 174.900 0.131 0.000 1.168 66 G CA 0.844 46.030 45.100 0.142 0.000 0.771 66 G HN 0.635 nan 8.290 nan 0.000 0.551 67 E N -0.355 119.901 120.200 0.094 0.000 2.085 67 E HA -0.189 4.162 4.350 0.002 0.000 0.194 67 E C 2.212 178.865 176.600 0.090 0.000 0.994 67 E CA 1.201 57.650 56.400 0.081 0.000 0.801 67 E CB -0.245 29.492 29.700 0.060 0.000 0.743 67 E HN 0.607 nan 8.360 nan 0.000 0.453 68 H N 0.542 119.603 119.070 -0.015 0.000 2.389 68 H HA -0.097 4.460 4.556 0.002 0.000 0.299 68 H C 1.981 177.314 175.328 0.009 0.000 1.081 68 H CA 1.089 57.119 56.048 -0.030 0.000 1.345 68 H CB -0.038 29.639 29.762 -0.141 0.000 1.393 68 H HN 0.063 nan 8.280 nan 0.000 0.520 69 L N -0.134 121.129 121.223 0.066 0.000 1.989 69 L HA -0.156 4.185 4.340 0.002 0.000 0.211 69 L C 2.230 179.136 176.870 0.059 0.000 1.071 69 L CA 1.509 56.371 54.840 0.038 0.000 0.749 69 L CB -0.926 41.170 42.059 0.061 0.000 0.890 69 L HN 0.213 nan 8.230 nan 0.000 0.431 70 V N -0.913 119.090 119.914 0.148 0.000 2.332 70 V HA -0.291 3.830 4.120 0.002 0.000 0.248 70 V C 2.800 178.927 176.094 0.055 0.000 1.055 70 V CA 1.882 64.287 62.300 0.174 0.000 1.038 70 V CB -0.934 30.972 31.823 0.138 0.000 0.651 70 V HN 0.687 nan 8.190 nan 0.000 0.450 71 S N -0.477 115.211 115.700 -0.021 0.000 2.382 71 S HA -0.144 4.327 4.470 0.002 0.000 0.228 71 S C 1.944 176.473 174.600 -0.118 0.000 1.027 71 S CA 1.552 59.703 58.200 -0.082 0.000 0.991 71 S CB -0.327 62.790 63.200 -0.138 0.000 0.823 71 S HN 0.527 nan 8.310 nan 0.000 0.469 72 L N 0.714 121.837 121.223 -0.167 0.000 2.093 72 L HA -0.035 4.306 4.340 0.002 0.000 0.208 72 L C 2.399 179.253 176.870 -0.027 0.000 1.085 72 L CA 1.004 55.778 54.840 -0.110 0.000 0.755 72 L CB -0.467 41.540 42.059 -0.086 0.000 0.904 72 L HN 0.364 nan 8.230 nan 0.000 0.435 73 L N -0.725 120.497 121.223 -0.001 0.000 2.109 73 L HA -0.114 4.227 4.340 0.002 0.000 0.207 73 L C 2.900 179.791 176.870 0.036 0.000 1.086 73 L CA 0.818 55.677 54.840 0.032 0.000 0.760 73 L CB -0.746 41.359 42.059 0.077 0.000 0.910 73 L HN 0.205 nan 8.230 nan 0.000 0.437 74 A N 0.553 123.390 122.820 0.028 0.000 1.859 74 A HA -0.276 4.045 4.320 0.002 0.000 0.217 74 A C 1.888 179.480 177.584 0.014 0.000 1.198 74 A CA 2.254 54.303 52.037 0.020 0.000 0.629 74 A CB -0.723 18.284 19.000 0.011 0.000 0.830 74 A HN 0.359 nan 8.150 nan 0.000 0.446 75 D N -0.368 120.034 120.400 0.003 0.000 2.228 75 D HA -0.124 4.517 4.640 0.002 0.000 0.203 75 D C 1.496 177.808 176.300 0.019 0.000 0.988 75 D CA 1.286 55.289 54.000 0.006 0.000 0.864 75 D CB -0.276 40.523 40.800 -0.003 0.000 0.928 75 D HN 0.688 nan 8.370 nan 0.000 0.469 76 E N -0.006 120.213 120.200 0.032 0.000 2.463 76 E HA 0.028 4.378 4.350 0.002 0.000 0.193 76 E C -0.270 176.363 176.600 0.055 0.000 1.041 76 E CA -0.178 56.256 56.400 0.057 0.000 0.879 76 E CB 0.163 29.913 29.700 0.085 0.000 0.997 76 E HN 0.148 nan 8.360 nan 0.000 0.478 77 N N 0.237 118.958 118.700 0.035 0.000 2.735 77 N HA -0.155 4.586 4.740 0.002 0.000 0.248 77 N C -0.865 174.663 175.510 0.031 0.000 1.083 77 N CA 0.557 53.624 53.050 0.029 0.000 0.703 77 N CB -1.571 36.930 38.487 0.024 0.000 1.005 77 N HN -0.030 nan 8.380 nan 0.000 0.550 78 V N 1.909 121.845 119.914 0.037 0.000 2.348 78 V HA 0.271 4.392 4.120 0.002 0.000 0.270 78 V C -1.525 174.596 176.094 0.044 0.000 1.037 78 V CA -1.208 61.113 62.300 0.034 0.000 0.872 78 V CB 1.355 33.197 31.823 0.033 0.000 1.002 78 V HN 0.023 nan 8.190 nan 0.000 0.464 79 P HA 0.216 nan 4.420 nan 0.000 0.269 79 P C -0.673 176.669 177.300 0.069 0.000 1.215 79 P CA 0.097 63.215 63.100 0.031 0.000 0.780 79 P CB 1.364 33.062 31.700 -0.002 0.000 0.898 80 V N 1.367 121.321 119.914 0.066 0.000 2.841 80 V HA 0.671 4.792 4.120 0.002 0.000 0.310 80 V C -0.614 175.470 176.094 -0.017 0.000 1.090 80 V CA -0.705 61.640 62.300 0.076 0.000 0.930 80 V CB 2.200 34.086 31.823 0.104 0.000 1.014 80 V HN 0.747 nan 8.190 nan 0.000 0.425 81 A N 2.677 125.442 122.820 -0.092 0.000 2.522 81 A HA 0.746 5.067 4.320 0.002 0.000 0.285 81 A C -0.195 177.205 177.584 -0.306 0.000 1.198 81 A CA -0.242 51.716 52.037 -0.131 0.000 0.742 81 A CB 1.088 20.068 19.000 -0.034 0.000 1.176 81 A HN 0.916 nan 8.150 nan 0.000 0.444 82 T N -0.640 113.695 114.554 -0.366 0.000 2.929 82 T HA 0.721 5.072 4.350 0.002 0.000 0.284 82 T C 0.027 174.572 174.700 -0.258 0.000 1.014 82 T CA -0.305 61.499 62.100 -0.493 0.000 1.051 82 T CB 1.429 69.978 68.868 -0.533 0.000 1.028 82 T HN 1.661 nan 8.240 nan 0.000 0.485 83 V N -0.136 119.649 119.914 -0.215 0.000 2.495 83 V HA 0.565 4.686 4.120 0.002 0.000 0.298 83 V C -0.023 176.024 176.094 -0.078 0.000 1.031 83 V CA -0.960 61.269 62.300 -0.119 0.000 0.871 83 V CB 1.363 33.131 31.823 -0.093 0.000 0.988 83 V HN 1.081 nan 8.190 nan 0.000 0.432 84 E N 3.181 123.351 120.200 -0.050 0.000 2.376 84 E HA 0.518 4.869 4.350 0.002 0.000 0.266 84 E C -0.012 176.591 176.600 0.004 0.000 1.009 84 E CA 0.148 56.538 56.400 -0.016 0.000 0.902 84 E CB 1.229 30.924 29.700 -0.008 0.000 0.972 84 E HN 1.104 nan 8.360 nan 0.000 0.439 85 A N 4.417 127.253 122.820 0.027 0.000 2.340 85 A HA 0.290 4.611 4.320 0.002 0.000 0.331 85 A C 0.614 178.228 177.584 0.050 0.000 1.140 85 A CA -0.713 51.346 52.037 0.036 0.000 0.801 85 A CB 1.207 20.233 19.000 0.043 0.000 1.234 85 A HN 0.599 nan 8.150 nan 0.000 0.469 86 K N 0.534 120.960 120.400 0.044 0.000 2.057 86 K HA -0.064 4.257 4.320 0.002 0.000 0.206 86 K C 0.025 176.673 176.600 0.080 0.000 1.050 86 K CA 0.997 57.318 56.287 0.057 0.000 0.935 86 K CB -0.165 32.361 32.500 0.042 0.000 0.715 86 K HN 0.771 nan 8.250 nan 0.000 0.439 87 D N 0.728 121.150 120.400 0.038 0.000 2.312 87 D HA 0.023 4.664 4.640 0.002 0.000 0.252 87 D C -0.405 175.912 176.300 0.028 0.000 1.150 87 D CA -0.560 53.431 54.000 -0.014 0.000 0.870 87 D CB 0.357 41.082 40.800 -0.126 0.000 1.153 87 D HN 0.010 nan 8.370 nan 0.000 0.457 88 W N 3.126 124.434 121.300 0.014 0.000 2.223 88 W HA 0.273 4.933 4.660 0.001 0.000 0.334 88 W C -0.070 176.458 176.519 0.015 0.000 1.334 88 W CA -0.802 56.549 57.345 0.010 0.000 1.246 88 W CB -0.498 28.960 29.460 -0.003 0.000 1.184 88 W HN 0.151 nan 8.180 nan 0.000 0.563 89 T N 6.773 121.450 114.554 0.205 0.000 2.822 89 T HA -0.023 4.328 4.350 0.002 0.000 0.288 89 T C 0.773 175.558 174.700 0.141 0.000 0.991 89 T CA -0.182 61.989 62.100 0.118 0.000 1.176 89 T CB -0.187 68.763 68.868 0.136 0.000 0.951 89 T HN 0.301 nan 8.240 nan 0.000 0.526 90 R N 2.750 123.250 120.500 0.001 0.000 2.649 90 R HA 0.310 4.651 4.340 0.002 0.000 0.270 90 R C 0.392 176.741 176.300 0.081 0.000 1.105 90 R CA -0.335 55.770 56.100 0.008 0.000 1.193 90 R CB 0.471 30.717 30.300 -0.090 0.000 1.120 90 R HN 0.672 nan 8.270 nan 0.000 0.561 91 Q N 1.345 121.212 119.800 0.111 0.000 2.330 91 Q HA 0.350 4.691 4.340 0.002 0.000 0.269 91 Q C -0.660 175.385 176.000 0.076 0.000 1.022 91 Q CA -0.763 55.100 55.803 0.101 0.000 0.796 91 Q CB 2.094 30.918 28.738 0.143 0.000 1.271 91 Q HN 0.339 nan 8.270 nan 0.000 0.450 92 N N 1.554 120.275 118.700 0.035 0.000 2.476 92 N HA 0.460 5.201 4.740 0.002 0.000 0.275 92 N C -1.153 174.359 175.510 0.004 0.000 1.190 92 N CA -0.535 52.534 53.050 0.032 0.000 0.977 92 N CB 1.084 39.571 38.487 0.001 0.000 1.200 92 N HN 0.371 nan 8.380 nan 0.000 0.515 93 L N 1.013 122.306 121.223 0.116 0.000 2.333 93 L HA 0.346 4.687 4.340 0.002 0.000 0.280 93 L C -0.914 176.147 176.870 0.319 0.000 1.004 93 L CA -0.429 54.517 54.840 0.177 0.000 0.820 93 L CB 0.710 42.917 42.059 0.245 0.000 1.247 93 L HN 0.545 nan 8.230 nan 0.000 0.416 94 H N 4.241 123.416 119.070 0.175 0.000 2.551 94 H HA 0.588 5.145 4.556 0.002 0.000 0.321 94 H C -1.010 174.415 175.328 0.161 0.000 1.028 94 H CA -1.061 55.068 56.048 0.135 0.000 1.215 94 H CB 1.677 31.491 29.762 0.086 0.000 1.414 94 H HN 0.355 nan 8.280 nan 0.000 0.480 95 V N 3.493 123.601 119.914 0.323 0.000 2.357 95 V HA 0.049 4.170 4.120 0.002 0.000 0.284 95 V C -0.324 175.926 176.094 0.259 0.000 1.018 95 V CA -0.697 61.769 62.300 0.277 0.000 0.841 95 V CB 1.037 33.047 31.823 0.312 0.000 0.991 95 V HN 0.754 nan 8.190 nan 0.000 0.437 96 H N 3.979 123.127 119.070 0.129 0.000 2.552 96 H HA 0.579 5.136 4.556 0.001 0.000 0.311 96 H C -0.713 174.677 175.328 0.103 0.000 1.071 96 H CA -0.356 55.750 56.048 0.097 0.000 1.307 96 H CB 1.524 31.318 29.762 0.052 0.000 1.416 96 H HN 0.433 nan 8.280 nan 0.000 0.464 97 V N 6.613 126.358 119.914 -0.283 0.000 2.348 97 V HA 0.025 4.146 4.120 0.002 0.000 0.270 97 V C 1.059 177.011 176.094 -0.237 0.000 1.037 97 V CA -0.164 62.054 62.300 -0.137 0.000 0.872 97 V CB 0.991 32.819 31.823 0.007 0.000 1.002 97 V HN 0.973 nan 8.190 nan 0.000 0.464 98 E N 3.914 124.117 120.200 0.005 0.000 2.058 98 E HA -0.238 4.113 4.350 0.002 0.000 0.194 98 E C 2.237 178.863 176.600 0.044 0.000 0.997 98 E CA 1.587 58.047 56.400 0.100 0.000 0.801 98 E CB -0.070 29.698 29.700 0.114 0.000 0.746 98 E HN 0.860 nan 8.360 nan 0.000 0.450 99 A N 0.978 123.814 122.820 0.027 0.000 1.972 99 A HA -0.180 4.141 4.320 0.002 0.000 0.219 99 A C 2.239 179.834 177.584 0.018 0.000 1.169 99 A CA 1.976 54.032 52.037 0.032 0.000 0.635 99 A CB -0.308 18.718 19.000 0.043 0.000 0.810 99 A HN 0.328 nan 8.150 nan 0.000 0.446 100 S N -3.329 112.366 115.700 -0.010 0.000 2.505 100 S HA 0.412 4.883 4.470 0.002 0.000 0.216 100 S C 1.444 176.014 174.600 -0.049 0.000 1.018 100 S CA 1.120 59.311 58.200 -0.016 0.000 0.911 100 S CB 0.052 63.254 63.200 0.003 0.000 0.818 100 S HN 1.887 nan 8.310 nan 0.000 0.497 101 G N 1.173 109.910 108.800 -0.104 0.000 2.155 101 G HA2 -0.262 3.699 3.960 0.002 0.000 0.257 101 G HA3 -0.262 3.699 3.960 0.002 0.000 0.257 101 G C -0.217 174.563 174.900 -0.200 0.000 0.983 101 G CA 0.450 45.494 45.100 -0.094 0.000 0.676 101 G HN 0.626 nan 8.290 nan 0.000 0.528 102 E N 0.201 120.239 120.200 -0.271 0.000 2.283 102 E HA 0.512 4.863 4.350 0.002 0.000 0.267 102 E C 0.520 176.943 176.600 -0.294 0.000 1.045 102 E CA -0.414 55.836 56.400 -0.251 0.000 0.884 102 E CB 0.565 30.132 29.700 -0.221 0.000 1.106 102 E HN 0.636 nan 8.360 nan 0.000 0.408 103 Q N 1.401 121.028 119.800 -0.288 0.000 2.353 103 Q HA 0.424 4.765 4.340 0.002 0.000 0.268 103 Q C -1.462 174.321 176.000 -0.362 0.000 1.045 103 Q CA -0.834 54.872 55.803 -0.162 0.000 0.811 103 Q CB 1.234 29.938 28.738 -0.057 0.000 1.305 103 Q HN 0.447 nan 8.270 nan 0.000 0.447 104 Y N 0.881 121.106 120.300 -0.125 0.000 2.409 104 Y HA 0.536 5.087 4.550 0.002 0.000 0.339 104 Y C -0.452 175.242 175.900 -0.344 0.000 1.033 104 Y CA -0.860 57.075 58.100 -0.274 0.000 1.094 104 Y CB 2.169 40.477 38.460 -0.254 0.000 1.210 104 Y HN 0.536 nan 8.280 nan 0.000 0.456 105 R N 2.911 123.190 120.500 -0.368 0.000 2.451 105 R HA 0.476 4.817 4.340 0.002 0.000 0.307 105 R C -1.928 174.165 176.300 -0.345 0.000 0.965 105 R CA -0.543 55.440 56.100 -0.194 0.000 0.865 105 R CB 1.110 31.332 30.300 -0.130 0.000 1.174 105 R HN 0.459 nan 8.270 nan 0.000 0.455 106 F N 2.501 122.566 119.950 0.193 0.000 2.332 106 F HA 0.342 4.870 4.527 0.002 0.000 0.368 106 F C 0.013 175.875 175.800 0.103 0.000 1.110 106 F CA -1.031 57.041 58.000 0.121 0.000 1.087 106 F CB 1.381 40.435 39.000 0.091 0.000 1.235 106 F HN 0.088 nan 8.300 nan 0.000 0.470 107 V N 5.390 125.419 119.914 0.192 0.000 2.328 107 V HA 0.407 4.528 4.120 0.002 0.000 0.278 107 V C 0.126 176.284 176.094 0.107 0.000 1.021 107 V CA -0.540 61.837 62.300 0.129 0.000 0.838 107 V CB 1.085 32.962 31.823 0.090 0.000 0.999 107 V HN 0.760 nan 8.190 nan 0.000 0.447 108 M N 5.467 125.120 119.600 0.087 0.000 2.706 108 M HA 0.565 5.046 4.480 0.002 0.000 0.304 108 M C -2.371 173.946 176.300 0.028 0.000 1.217 108 M CA -1.779 53.554 55.300 0.056 0.000 0.922 108 M CB 1.692 34.323 32.600 0.051 0.000 1.637 108 M HN 0.349 nan 8.290 nan 0.000 0.492 109 P HA 0.128 nan 4.420 nan 0.000 0.270 109 P C -0.295 176.990 177.300 -0.025 0.000 1.223 109 P CA -0.229 62.866 63.100 -0.008 0.000 0.785 109 P CB 0.193 31.880 31.700 -0.022 0.000 0.923 110 G N 0.226 109.013 108.800 -0.022 0.000 2.634 110 G HA2 0.426 4.387 3.960 0.002 0.000 0.255 110 G HA3 0.426 4.387 3.960 0.002 0.000 0.255 110 G C -0.249 174.606 174.900 -0.075 0.000 1.205 110 G CA -0.175 44.906 45.100 -0.032 0.000 0.884 110 G HN 0.657 nan 8.290 nan 0.000 0.549 111 A N -0.314 122.444 122.820 -0.103 0.000 2.448 111 A HA 0.573 4.894 4.320 0.002 0.000 0.239 111 A C 1.109 178.636 177.584 -0.096 0.000 1.080 111 A CA 0.431 52.369 52.037 -0.165 0.000 0.779 111 A CB -0.204 18.685 19.000 -0.185 0.000 1.026 111 A HN 1.905 nan 8.150 nan 0.000 0.499 112 A N 0.542 123.293 122.820 -0.114 0.000 2.466 112 A HA 0.519 4.840 4.320 0.002 0.000 0.238 112 A C -0.059 177.513 177.584 -0.021 0.000 1.074 112 A CA 0.116 52.116 52.037 -0.062 0.000 0.774 112 A CB -0.086 18.871 19.000 -0.071 0.000 1.015 112 A HN 0.819 nan 8.150 nan 0.000 0.498 113 L N 2.055 123.284 121.223 0.009 0.000 2.362 113 L HA 0.293 4.634 4.340 0.002 0.000 0.275 113 L C -0.253 176.640 176.870 0.040 0.000 0.998 113 L CA -0.996 53.873 54.840 0.049 0.000 0.820 113 L CB 1.757 43.885 42.059 0.115 0.000 1.270 113 L HN 0.721 nan 8.230 nan 0.000 0.415 114 N N 1.274 120.001 118.700 0.045 0.000 2.326 114 N HA 0.008 4.749 4.740 0.002 0.000 0.239 114 N C 0.773 176.323 175.510 0.066 0.000 1.301 114 N CA -0.095 52.979 53.050 0.040 0.000 0.909 114 N CB 0.605 39.114 38.487 0.038 0.000 1.156 114 N HN 0.547 nan 8.380 nan 0.000 0.462 115 E N -0.180 120.048 120.200 0.046 0.000 2.106 115 E HA -0.187 4.164 4.350 0.002 0.000 0.192 115 E C 0.699 177.361 176.600 0.104 0.000 0.984 115 E CA 0.903 57.342 56.400 0.066 0.000 0.806 115 E CB 0.049 29.766 29.700 0.027 0.000 0.750 115 E HN 0.567 nan 8.360 nan 0.000 0.458 116 D N 0.738 121.179 120.400 0.068 0.000 2.097 116 D HA -0.178 4.463 4.640 0.002 0.000 0.195 116 D C 1.577 177.912 176.300 0.058 0.000 0.989 116 D CA 1.299 55.331 54.000 0.054 0.000 0.827 116 D CB 0.151 40.970 40.800 0.032 0.000 0.966 116 D HN 0.117 nan 8.370 nan 0.000 0.456 117 E N -0.965 119.275 120.200 0.066 0.000 2.110 117 E HA -0.135 4.216 4.350 0.002 0.000 0.193 117 E C 1.800 178.439 176.600 0.064 0.000 0.988 117 E CA 0.647 57.078 56.400 0.052 0.000 0.804 117 E CB -0.250 29.483 29.700 0.055 0.000 0.745 117 E HN 0.373 nan 8.360 nan 0.000 0.458 118 F N 1.549 121.494 119.950 -0.008 0.000 2.146 118 F HA -0.108 4.420 4.527 0.002 0.000 0.298 118 F C 2.399 178.193 175.800 -0.010 0.000 1.096 118 F CA 1.265 59.262 58.000 -0.006 0.000 1.275 118 F CB 0.098 39.095 39.000 -0.005 0.000 1.008 118 F HN -0.199 nan 8.300 nan 0.000 0.480 119 R N 0.327 120.913 120.500 0.143 0.000 2.096 119 R HA -0.231 4.110 4.340 0.002 0.000 0.240 119 R C 2.242 178.501 176.300 -0.069 0.000 1.139 119 R CA 2.295 58.422 56.100 0.045 0.000 0.952 119 R CB -0.488 29.853 30.300 0.068 0.000 0.854 119 R HN 0.442 nan 8.270 nan 0.000 0.436 120 Q N 0.127 119.890 119.800 -0.061 0.000 2.096 120 Q HA -0.185 4.156 4.340 0.002 0.000 0.204 120 Q C 2.329 178.241 176.000 -0.147 0.000 0.982 120 Q CA 1.676 57.427 55.803 -0.086 0.000 0.850 120 Q CB -0.157 28.544 28.738 -0.062 0.000 0.901 120 Q HN 0.382 nan 8.270 nan 0.000 0.422 121 L N 0.399 121.494 121.223 -0.214 0.000 2.046 121 L HA -0.223 4.118 4.340 0.002 0.000 0.208 121 L C 2.481 179.152 176.870 -0.333 0.000 1.077 121 L CA 1.357 56.027 54.840 -0.283 0.000 0.747 121 L CB -0.365 41.480 42.059 -0.357 0.000 0.896 121 L HN 0.295 nan 8.230 nan 0.000 0.432 122 E N 0.185 120.126 120.200 -0.432 0.000 2.110 122 E HA -0.283 4.068 4.350 0.002 0.000 0.193 122 E C 2.070 178.564 176.600 -0.177 0.000 0.988 122 E CA 1.294 57.506 56.400 -0.314 0.000 0.804 122 E CB 0.074 29.620 29.700 -0.256 0.000 0.745 122 E HN 0.444 nan 8.360 nan 0.000 0.458 123 E N -0.190 119.919 120.200 -0.151 0.000 2.017 123 E HA -0.262 4.089 4.350 0.002 0.000 0.193 123 E C 2.204 178.730 176.600 -0.123 0.000 0.997 123 E CA 1.247 57.581 56.400 -0.111 0.000 0.804 123 E CB 0.040 29.687 29.700 -0.088 0.000 0.757 123 E HN 0.221 nan 8.360 nan 0.000 0.448 124 Q N 0.254 119.973 119.800 -0.135 0.000 2.077 124 Q HA -0.168 4.173 4.340 0.002 0.000 0.206 124 Q C 2.429 178.324 176.000 -0.177 0.000 0.989 124 Q CA 1.394 57.114 55.803 -0.139 0.000 0.853 124 Q CB -0.638 28.021 28.738 -0.132 0.000 0.907 124 Q HN 0.278 nan 8.270 nan 0.000 0.418 125 V N 1.191 120.998 119.914 -0.179 0.000 2.332 125 V HA -0.238 3.883 4.120 0.002 0.000 0.248 125 V C 2.284 178.265 176.094 -0.188 0.000 1.055 125 V CA 1.489 63.675 62.300 -0.191 0.000 1.038 125 V CB -0.530 31.201 31.823 -0.153 0.000 0.651 125 V HN 0.304 nan 8.190 nan 0.000 0.450 126 L N -0.439 120.698 121.223 -0.144 0.000 2.610 126 L HA -0.004 4.337 4.340 0.002 0.000 0.232 126 L C 2.083 178.884 176.870 -0.116 0.000 1.149 126 L CA 0.689 55.462 54.840 -0.113 0.000 0.872 126 L CB -0.480 41.532 42.059 -0.079 0.000 0.992 126 L HN 0.415 nan 8.230 nan 0.000 0.447 127 E N 0.326 120.440 120.200 -0.144 0.000 2.481 127 E HA 0.082 4.433 4.350 0.002 0.000 0.195 127 E C 0.525 177.013 176.600 -0.186 0.000 1.047 127 E CA -0.094 56.225 56.400 -0.134 0.000 0.867 127 E CB 0.320 29.948 29.700 -0.118 0.000 0.858 127 E HN 0.437 nan 8.360 nan 0.000 0.513 128 I N 3.270 123.666 120.570 -0.290 0.000 2.618 128 I HA -0.068 4.103 4.170 0.002 0.000 0.284 128 I C 1.040 177.061 176.117 -0.160 0.000 1.146 128 I CA -0.123 60.946 61.300 -0.384 0.000 1.425 128 I CB 0.346 38.021 38.000 -0.542 0.000 1.383 128 I HN 0.088 nan 8.210 nan 0.000 0.562 129 E N 6.378 126.535 120.200 -0.072 0.000 2.390 129 E HA 0.063 4.414 4.350 0.002 0.000 0.261 129 E C -0.259 176.340 176.600 -0.003 0.000 1.076 129 E CA -0.440 55.950 56.400 -0.017 0.000 0.905 129 E CB 1.174 30.886 29.700 0.020 0.000 0.984 129 E HN 0.490 nan 8.360 nan 0.000 0.427 130 S N 1.273 116.971 115.700 -0.003 0.000 2.573 130 S HA 0.249 4.720 4.470 0.002 0.000 0.297 130 S C 1.172 175.783 174.600 0.019 0.000 1.280 130 S CA 1.256 59.458 58.200 0.004 0.000 1.061 130 S CB -0.570 62.632 63.200 0.002 0.000 0.812 130 S HN 0.944 nan 8.310 nan 0.000 0.500 131 G N 2.825 111.639 108.800 0.023 0.000 2.268 131 G HA2 -0.181 3.780 3.960 0.002 0.000 0.240 131 G HA3 -0.181 3.780 3.960 0.002 0.000 0.240 131 G C 0.377 175.306 174.900 0.049 0.000 1.010 131 G CA 0.158 45.276 45.100 0.030 0.000 0.618 131 G HN 1.499 nan 8.290 nan 0.000 0.516 132 A N 0.098 122.960 122.820 0.071 0.000 2.406 132 A HA 0.663 4.984 4.320 0.002 0.000 0.243 132 A C 0.394 178.049 177.584 0.119 0.000 1.082 132 A CA 0.434 52.547 52.037 0.127 0.000 0.786 132 A CB 0.244 19.384 19.000 0.234 0.000 1.029 132 A HN 0.861 nan 8.150 nan 0.000 0.495 133 I N 0.670 121.330 120.570 0.149 0.000 2.377 133 I HA 0.342 4.513 4.170 0.002 0.000 0.293 133 I C -0.629 175.591 176.117 0.171 0.000 0.987 133 I CA -0.487 60.883 61.300 0.117 0.000 1.185 133 I CB 1.603 39.648 38.000 0.076 0.000 1.341 133 I HN 0.528 nan 8.210 nan 0.000 0.455 134 L N 7.975 129.268 121.223 0.117 0.000 2.333 134 L HA 0.522 4.863 4.340 0.002 0.000 0.280 134 L C -0.777 176.142 176.870 0.081 0.000 1.004 134 L CA -0.418 54.492 54.840 0.117 0.000 0.820 134 L CB 1.679 43.776 42.059 0.064 0.000 1.247 134 L HN 0.289 nan 8.230 nan 0.000 0.416 135 V N 6.900 126.864 119.914 0.084 0.000 2.333 135 V HA 0.364 4.485 4.120 0.002 0.000 0.274 135 V C 0.124 176.253 176.094 0.057 0.000 1.028 135 V CA -0.320 62.015 62.300 0.059 0.000 0.851 135 V CB 0.871 32.722 31.823 0.047 0.000 1.000 135 V HN 0.565 nan 8.190 nan 0.000 0.456 136 I N 4.571 125.170 120.570 0.049 0.000 2.301 136 I HA 0.408 4.579 4.170 0.002 0.000 0.292 136 I C 0.418 176.560 176.117 0.042 0.000 1.046 136 I CA 0.667 61.996 61.300 0.049 0.000 1.282 136 I CB 1.329 39.359 38.000 0.050 0.000 1.409 136 I HN 0.604 nan 8.210 nan 0.000 0.484 137 S N 4.656 120.380 115.700 0.040 0.000 2.614 137 S HA 0.918 5.389 4.470 0.002 0.000 0.288 137 S C -0.376 174.239 174.600 0.026 0.000 1.137 137 S CA 0.138 58.355 58.200 0.028 0.000 0.992 137 S CB 1.088 64.298 63.200 0.017 0.000 1.026 137 S HN 1.105 nan 8.310 nan 0.000 0.486 138 G N 2.470 111.284 108.800 0.024 0.000 2.343 138 G HA2 0.184 4.145 3.960 0.002 0.000 0.465 138 G HA3 0.184 4.145 3.960 0.002 0.000 0.465 138 G C -0.427 174.489 174.900 0.027 0.000 1.282 138 G CA -0.259 44.854 45.100 0.022 0.000 0.996 138 G HN 1.714 nan 8.290 nan 0.000 0.521 139 S N -1.140 114.575 115.700 0.025 0.000 2.600 139 S HA 0.570 5.041 4.470 0.002 0.000 0.265 139 S C 0.209 174.829 174.600 0.032 0.000 1.325 139 S CA -0.111 58.104 58.200 0.024 0.000 1.002 139 S CB 1.580 64.792 63.200 0.019 0.000 0.921 139 S HN 1.747 nan 8.310 nan 0.000 0.554 140 L N 3.007 124.247 121.223 0.028 0.000 2.281 140 L HA 0.499 4.840 4.340 0.002 0.000 0.285 140 L C -2.130 174.751 176.870 0.019 0.000 1.074 140 L CA -1.770 53.089 54.840 0.031 0.000 0.817 140 L CB 0.506 42.576 42.059 0.017 0.000 1.168 140 L HN 0.577 nan 8.230 nan 0.000 0.434 141 P HA 0.317 nan 4.420 nan 0.000 0.276 141 P C -2.789 174.506 177.300 -0.008 0.000 1.244 141 P CA -1.569 61.538 63.100 0.011 0.000 0.801 141 P CB -0.091 31.626 31.700 0.029 0.000 1.006 142 P HA -0.012 nan 4.420 nan 0.000 0.266 142 P C 0.974 178.254 177.300 -0.035 0.000 1.193 142 P CA 1.101 64.180 63.100 -0.034 0.000 0.770 142 P CB -0.139 31.534 31.700 -0.045 0.000 0.836 143 G N 0.465 109.238 108.800 -0.044 0.000 2.195 143 G HA2 -0.184 3.777 3.960 0.002 0.000 0.246 143 G HA3 -0.184 3.777 3.960 0.002 0.000 0.246 143 G C -0.201 174.649 174.900 -0.083 0.000 0.984 143 G CA -0.028 45.043 45.100 -0.048 0.000 0.633 143 G HN 0.560 nan 8.290 nan 0.000 0.525 144 V N 1.876 121.726 119.914 -0.106 0.000 2.334 144 V HA 0.430 4.551 4.120 0.002 0.000 0.281 144 V C 0.584 176.560 176.094 -0.197 0.000 1.016 144 V CA -0.975 61.194 62.300 -0.219 0.000 0.832 144 V CB 1.468 33.167 31.823 -0.208 0.000 0.999 144 V HN 0.320 nan 8.190 nan 0.000 0.439 145 K N 3.311 123.576 120.400 -0.227 0.000 2.355 145 K HA 0.315 4.636 4.320 0.002 0.000 0.270 145 K C 1.015 177.518 176.600 -0.162 0.000 1.003 145 K CA -0.336 55.855 56.287 -0.159 0.000 0.957 145 K CB 1.027 33.446 32.500 -0.136 0.000 0.939 145 K HN 0.497 nan 8.250 nan 0.000 0.482 146 L N 1.983 123.148 121.223 -0.096 0.000 2.042 146 L HA -0.244 4.097 4.340 0.002 0.000 0.210 146 L C 2.150 178.982 176.870 -0.064 0.000 1.076 146 L CA 1.291 56.092 54.840 -0.066 0.000 0.749 146 L CB -0.248 41.788 42.059 -0.038 0.000 0.893 146 L HN 0.667 nan 8.230 nan 0.000 0.432 147 E N 0.199 120.358 120.200 -0.069 0.000 2.118 147 E HA -0.213 4.138 4.350 0.002 0.000 0.195 147 E C 2.136 178.699 176.600 -0.062 0.000 0.992 147 E CA 0.988 57.356 56.400 -0.052 0.000 0.804 147 E CB -0.137 29.535 29.700 -0.048 0.000 0.741 147 E HN 0.422 nan 8.360 nan 0.000 0.458 148 K N 0.684 120.993 120.400 -0.153 0.000 2.097 148 K HA -0.078 4.243 4.320 0.002 0.000 0.206 148 K C 2.204 178.796 176.600 -0.014 0.000 1.049 148 K CA 0.355 56.507 56.287 -0.226 0.000 0.933 148 K CB -0.367 31.686 32.500 -0.745 0.000 0.717 148 K HN 0.201 nan 8.250 nan 0.000 0.442 149 L N 1.244 122.459 121.223 -0.012 0.000 2.027 149 L HA -0.157 4.184 4.340 0.002 0.000 0.206 149 L C 1.916 178.851 176.870 0.109 0.000 1.074 149 L CA 1.681 56.608 54.840 0.145 0.000 0.745 149 L CB -0.792 41.316 42.059 0.082 0.000 0.898 149 L HN 0.172 nan 8.230 nan 0.000 0.433 150 T N -0.018 114.567 114.554 0.051 0.000 2.665 150 T HA -0.281 4.069 4.350 0.002 0.000 0.268 150 T C 1.801 176.531 174.700 0.050 0.000 1.035 150 T CA 1.835 63.959 62.100 0.040 0.000 1.151 150 T CB -0.199 68.679 68.868 0.017 0.000 0.862 150 T HN 0.437 nan 8.240 nan 0.000 0.438 151 Q N -0.050 119.784 119.800 0.056 0.000 2.096 151 Q HA -0.077 4.264 4.340 0.002 0.000 0.204 151 Q C 2.324 178.375 176.000 0.086 0.000 0.982 151 Q CA 1.041 56.882 55.803 0.063 0.000 0.850 151 Q CB -0.319 28.458 28.738 0.065 0.000 0.901 151 Q HN 0.293 nan 8.270 nan 0.000 0.422 152 L N 0.732 122.039 121.223 0.140 0.000 2.017 152 L HA -0.154 4.187 4.340 0.002 0.000 0.208 152 L C 1.908 178.813 176.870 0.058 0.000 1.073 152 L CA 1.665 56.575 54.840 0.118 0.000 0.745 152 L CB -0.504 41.667 42.059 0.186 0.000 0.894 152 L HN 0.221 nan 8.230 nan 0.000 0.432 153 I N -1.229 119.378 120.570 0.063 0.000 2.252 153 I HA -0.273 3.898 4.170 0.002 0.000 0.245 153 I C 2.392 178.525 176.117 0.027 0.000 1.102 153 I CA 1.185 62.508 61.300 0.039 0.000 1.385 153 I CB -0.451 37.575 38.000 0.042 0.000 1.064 153 I HN 0.192 nan 8.210 nan 0.000 0.414 154 S N 0.877 116.595 115.700 0.030 0.000 2.359 154 S HA -0.238 4.233 4.470 0.002 0.000 0.224 154 S C 2.284 176.893 174.600 0.015 0.000 1.035 154 S CA 1.580 59.793 58.200 0.021 0.000 1.018 154 S CB -0.464 62.749 63.200 0.021 0.000 0.876 154 S HN 0.560 nan 8.310 nan 0.000 0.448 155 A N 1.582 124.412 122.820 0.017 0.000 1.902 155 A HA 0.069 4.390 4.320 0.002 0.000 0.217 155 A C 2.377 179.957 177.584 -0.006 0.000 1.181 155 A CA 1.845 53.886 52.037 0.006 0.000 0.623 155 A CB -1.209 17.796 19.000 0.009 0.000 0.818 155 A HN 0.527 nan 8.150 nan 0.000 0.443 156 A N -0.685 122.131 122.820 -0.007 0.000 1.865 156 A HA -0.263 4.058 4.320 0.002 0.000 0.217 156 A C 2.141 179.719 177.584 -0.010 0.000 1.191 156 A CA 1.858 53.884 52.037 -0.019 0.000 0.623 156 A CB -0.716 18.274 19.000 -0.018 0.000 0.826 156 A HN 0.647 nan 8.150 nan 0.000 0.444 157 Q N -0.714 119.087 119.800 0.001 0.000 2.124 157 Q HA -0.160 4.181 4.340 0.002 0.000 0.202 157 Q C 2.145 178.146 176.000 0.002 0.000 0.977 157 Q CA 1.476 57.281 55.803 0.004 0.000 0.850 157 Q CB -0.179 28.565 28.738 0.009 0.000 0.901 157 Q HN 0.600 nan 8.270 nan 0.000 0.429 158 K N 0.750 121.151 120.400 0.001 0.000 2.113 158 K HA -0.221 4.100 4.320 0.002 0.000 0.208 158 K C 1.503 178.101 176.600 -0.004 0.000 1.047 158 K CA 1.687 57.974 56.287 -0.000 0.000 0.928 158 K CB 0.005 32.504 32.500 -0.001 0.000 0.716 158 K HN 0.391 nan 8.250 nan 0.000 0.446 159 Q N -1.093 118.701 119.800 -0.009 0.000 2.201 159 Q HA 0.201 4.542 4.340 0.002 0.000 0.236 159 Q C 0.430 176.423 176.000 -0.011 0.000 0.857 159 Q CA 0.314 56.109 55.803 -0.012 0.000 1.025 159 Q CB 0.730 29.455 28.738 -0.021 0.000 1.124 159 Q HN 0.261 nan 8.270 nan 0.000 0.473 160 G N 1.371 110.168 108.800 -0.004 0.000 2.143 160 G HA2 -0.276 3.685 3.960 0.002 0.000 0.248 160 G HA3 -0.276 3.685 3.960 0.002 0.000 0.248 160 G C 0.010 174.913 174.900 0.004 0.000 0.991 160 G CA 0.039 45.140 45.100 0.002 0.000 0.689 160 G HN 0.496 nan 8.290 nan 0.000 0.522 161 I N 1.168 121.737 120.570 -0.002 0.000 2.452 161 I HA 0.216 4.387 4.170 0.002 0.000 0.287 161 I C 1.164 177.291 176.117 0.016 0.000 1.079 161 I CA -0.309 60.992 61.300 0.002 0.000 1.387 161 I CB 0.530 38.517 38.000 -0.022 0.000 1.404 161 I HN 0.055 nan 8.210 nan 0.000 0.522 162 R N 5.474 125.992 120.500 0.030 0.000 2.248 162 R HA 0.342 4.683 4.340 0.002 0.000 0.328 162 R C -1.063 175.260 176.300 0.037 0.000 1.067 162 R CA -0.433 55.686 56.100 0.032 0.000 0.924 162 R CB 0.521 30.842 30.300 0.035 0.000 1.013 162 R HN 0.585 nan 8.270 nan 0.000 0.454 163 C N 5.262 124.580 119.300 0.031 0.000 2.295 163 C HA 0.514 4.975 4.460 0.002 0.000 0.331 163 C C 0.393 175.403 174.990 0.033 0.000 1.280 163 C CA -0.624 58.414 59.018 0.033 0.000 1.746 163 C CB -0.075 27.681 27.740 0.028 0.000 2.328 163 C HN 0.733 nan 8.230 nan 0.000 0.521 164 I N 3.462 124.054 120.570 0.038 0.000 2.433 164 I HA 0.514 4.685 4.170 0.002 0.000 0.292 164 I C -0.559 175.578 176.117 0.034 0.000 1.001 164 I CA -0.379 60.941 61.300 0.035 0.000 1.119 164 I CB 1.598 39.620 38.000 0.036 0.000 1.289 164 I HN 0.260 nan 8.210 nan 0.000 0.438 165 V N 4.566 124.497 119.914 0.029 0.000 2.495 165 V HA 0.432 4.553 4.120 0.002 0.000 0.298 165 V C -0.908 175.200 176.094 0.024 0.000 1.031 165 V CA -0.425 61.892 62.300 0.029 0.000 0.871 165 V CB 2.076 33.916 31.823 0.028 0.000 0.988 165 V HN 0.645 nan 8.190 nan 0.000 0.432 166 D N 2.675 123.089 120.400 0.023 0.000 2.402 166 D HA 0.631 5.272 4.640 0.002 0.000 0.252 166 D C -0.698 175.613 176.300 0.018 0.000 1.294 166 D CA 0.236 54.247 54.000 0.018 0.000 0.948 166 D CB 1.952 42.760 40.800 0.013 0.000 1.202 166 D HN 0.533 nan 8.370 nan 0.000 0.561 167 S N 1.547 117.257 115.700 0.017 0.000 2.757 167 S HA 0.829 5.300 4.470 0.002 0.000 0.285 167 S C -1.368 173.241 174.600 0.014 0.000 1.196 167 S CA -0.316 57.895 58.200 0.018 0.000 0.856 167 S CB 0.887 64.101 63.200 0.023 0.000 1.212 167 S HN 0.488 nan 8.310 nan 0.000 0.516 168 S N -0.267 115.441 115.700 0.013 0.000 2.697 168 S HA 0.891 5.362 4.470 0.002 0.000 0.289 168 S C 0.742 175.347 174.600 0.010 0.000 1.149 168 S CA 0.012 58.218 58.200 0.010 0.000 0.850 168 S CB 0.506 63.711 63.200 0.009 0.000 1.151 168 S HN 2.246 nan 8.310 nan 0.000 0.491 169 G N 1.291 110.096 108.800 0.007 0.000 2.594 169 G HA2 -0.318 3.643 3.960 0.002 0.000 0.297 169 G HA3 -0.318 3.643 3.960 0.002 0.000 0.297 169 G C 0.513 175.416 174.900 0.005 0.000 1.273 169 G CA 0.745 45.849 45.100 0.006 0.000 0.974 169 G HN 0.907 nan 8.290 nan 0.000 0.552 170 E N 0.365 120.567 120.200 0.003 0.000 2.110 170 E HA 0.017 4.368 4.350 0.002 0.000 0.193 170 E C 3.011 179.613 176.600 0.003 0.000 0.988 170 E CA 1.280 57.681 56.400 0.001 0.000 0.804 170 E CB -0.267 29.431 29.700 -0.004 0.000 0.745 170 E HN 0.696 nan 8.360 nan 0.000 0.458 171 A N 1.267 124.091 122.820 0.006 0.000 1.902 171 A HA -0.174 4.147 4.320 0.002 0.000 0.217 171 A C 2.161 179.755 177.584 0.017 0.000 1.181 171 A CA 1.038 53.082 52.037 0.013 0.000 0.623 171 A CB -0.501 18.510 19.000 0.019 0.000 0.818 171 A HN 0.221 nan 8.150 nan 0.000 0.443 172 L N -0.303 120.929 121.223 0.015 0.000 2.017 172 L HA -0.093 4.248 4.340 0.002 0.000 0.208 172 L C 2.614 179.492 176.870 0.013 0.000 1.073 172 L CA 2.598 57.447 54.840 0.016 0.000 0.745 172 L CB -0.856 41.211 42.059 0.013 0.000 0.894 172 L HN 0.338 nan 8.230 nan 0.000 0.432 173 S N -0.895 114.811 115.700 0.010 0.000 2.356 173 S HA -0.189 4.282 4.470 0.002 0.000 0.223 173 S C 2.150 176.755 174.600 0.008 0.000 1.032 173 S CA 1.307 59.512 58.200 0.008 0.000 1.005 173 S CB -0.510 62.693 63.200 0.005 0.000 0.867 173 S HN 0.664 nan 8.310 nan 0.000 0.449 174 A N 1.559 124.384 122.820 0.008 0.000 1.865 174 A HA 0.086 4.407 4.320 0.002 0.000 0.217 174 A C 2.497 180.091 177.584 0.016 0.000 1.191 174 A CA 2.112 54.154 52.037 0.008 0.000 0.623 174 A CB -1.542 17.460 19.000 0.005 0.000 0.826 174 A HN 0.789 nan 8.150 nan 0.000 0.444 175 A N -0.659 122.174 122.820 0.021 0.000 1.940 175 A HA -0.069 4.252 4.320 0.002 0.000 0.219 175 A C 2.129 179.726 177.584 0.022 0.000 1.176 175 A CA 1.652 53.705 52.037 0.027 0.000 0.631 175 A CB -0.547 18.471 19.000 0.031 0.000 0.814 175 A HN 0.487 nan 8.150 nan 0.000 0.446 176 L N -1.224 120.009 121.223 0.018 0.000 2.341 176 L HA -0.002 4.339 4.340 0.002 0.000 0.214 176 L C 2.922 179.799 176.870 0.013 0.000 1.115 176 L CA 0.514 55.363 54.840 0.015 0.000 0.820 176 L CB -0.349 41.718 42.059 0.014 0.000 0.944 176 L HN 0.421 nan 8.230 nan 0.000 0.452 177 A N 0.913 123.740 122.820 0.012 0.000 1.908 177 A HA -0.221 4.100 4.320 0.002 0.000 0.218 177 A C 2.141 179.731 177.584 0.010 0.000 1.181 177 A CA 1.697 53.740 52.037 0.009 0.000 0.627 177 A CB -0.616 18.388 19.000 0.007 0.000 0.818 177 A HN 0.350 nan 8.150 nan 0.000 0.445 178 I N -0.846 119.732 120.570 0.013 0.000 2.151 178 I HA 0.010 4.181 4.170 0.002 0.000 0.243 178 I C 1.575 177.700 176.117 0.013 0.000 1.080 178 I CA 1.142 62.450 61.300 0.014 0.000 1.339 178 I CB -1.050 36.961 38.000 0.018 0.000 1.039 178 I HN 0.609 nan 8.210 nan 0.000 0.409 179 G N -0.011 108.797 108.800 0.013 0.000 2.796 179 G HA2 -0.254 3.707 3.960 0.002 0.000 0.571 179 G HA3 -0.254 3.707 3.960 0.002 0.000 0.571 179 G C 0.139 175.047 174.900 0.014 0.000 1.370 179 G CA -0.255 44.852 45.100 0.013 0.000 0.856 179 G HN 0.348 nan 8.290 nan 0.000 0.538 180 N N -1.815 116.892 118.700 0.013 0.000 2.708 180 N HA -0.172 4.569 4.740 0.002 0.000 0.251 180 N C 0.745 176.264 175.510 0.016 0.000 1.123 180 N CA 1.450 54.508 53.050 0.013 0.000 0.739 180 N CB -0.860 37.635 38.487 0.012 0.000 1.113 180 N HN 0.833 nan 8.380 nan 0.000 0.561 181 I N 1.679 122.259 120.570 0.017 0.000 2.683 181 I HA -0.044 4.127 4.170 0.002 0.000 0.286 181 I C 1.964 178.093 176.117 0.020 0.000 1.175 181 I CA 0.381 61.693 61.300 0.020 0.000 1.429 181 I CB 0.548 38.560 38.000 0.021 0.000 1.371 181 I HN 0.058 nan 8.210 nan 0.000 0.569 182 E N 4.823 125.036 120.200 0.022 0.000 2.072 182 E HA -0.016 4.335 4.350 0.002 0.000 0.191 182 E C 0.333 176.947 176.600 0.023 0.000 0.985 182 E CA 0.990 57.404 56.400 0.023 0.000 0.801 182 E CB 0.445 30.160 29.700 0.026 0.000 0.750 182 E HN 0.383 nan 8.360 nan 0.000 0.452 183 L N 0.300 121.538 121.223 0.025 0.000 2.565 183 L HA 0.371 4.712 4.340 0.002 0.000 0.261 183 L C -1.607 175.278 176.870 0.024 0.000 0.932 183 L CA -0.440 54.415 54.840 0.025 0.000 0.878 183 L CB 2.154 44.230 42.059 0.029 0.000 1.333 183 L HN -0.197 nan 8.230 nan 0.000 0.409 184 V N 5.211 125.138 119.914 0.022 0.000 2.735 184 V HA 0.554 4.675 4.120 0.002 0.000 0.310 184 V C -0.695 175.410 176.094 0.018 0.000 1.061 184 V CA -0.574 61.738 62.300 0.020 0.000 0.913 184 V CB 2.214 34.048 31.823 0.018 0.000 1.005 184 V HN 0.862 nan 8.190 nan 0.000 0.428 185 K N 7.344 127.754 120.400 0.016 0.000 2.606 185 K HA 0.470 4.791 4.320 0.002 0.000 0.196 185 K C -2.752 173.854 176.600 0.010 0.000 1.048 185 K CA -1.739 54.556 56.287 0.014 0.000 1.017 185 K CB 1.432 33.939 32.500 0.012 0.000 1.413 185 K HN 0.517 nan 8.250 nan 0.000 0.568 186 P HA 0.063 nan 4.420 nan 0.000 0.278 186 P C -0.735 176.568 177.300 0.005 0.000 1.238 186 P CA -0.355 62.750 63.100 0.008 0.000 0.794 186 P CB 0.759 32.464 31.700 0.008 0.000 0.955 187 N N 1.867 120.568 118.700 0.002 0.000 2.374 187 N HA 0.034 4.775 4.740 0.002 0.000 0.284 187 N C 1.086 176.596 175.510 0.001 0.000 1.280 187 N CA -0.091 52.959 53.050 -0.000 0.000 0.963 187 N CB -0.309 38.175 38.487 -0.004 0.000 1.141 187 N HN 0.349 nan 8.380 nan 0.000 0.565 188 Q N -0.492 119.308 119.800 -0.001 0.000 2.046 188 Q HA -0.029 4.312 4.340 0.002 0.000 0.200 188 Q C 1.643 177.643 176.000 0.000 0.000 0.975 188 Q CA 1.408 57.211 55.803 0.000 0.000 0.836 188 Q CB -0.119 28.618 28.738 -0.001 0.000 0.896 188 Q HN 0.551 nan 8.270 nan 0.000 0.428 189 K N 0.780 121.179 120.400 -0.001 0.000 2.057 189 K HA -0.186 4.135 4.320 0.002 0.000 0.207 189 K C 1.946 178.547 176.600 0.001 0.000 1.049 189 K CA 1.437 57.724 56.287 -0.000 0.000 0.931 189 K CB -0.028 32.471 32.500 -0.002 0.000 0.714 189 K HN 0.265 nan 8.250 nan 0.000 0.440 190 E N 0.761 120.962 120.200 0.002 0.000 2.106 190 E HA -0.187 4.164 4.350 0.002 0.000 0.192 190 E C 1.971 178.574 176.600 0.005 0.000 0.984 190 E CA 0.710 57.112 56.400 0.004 0.000 0.806 190 E CB -0.057 29.645 29.700 0.004 0.000 0.750 190 E HN 0.095 nan 8.360 nan 0.000 0.458 191 L N 0.795 122.021 121.223 0.004 0.000 2.017 191 L HA -0.165 4.176 4.340 0.002 0.000 0.208 191 L C 2.375 179.247 176.870 0.004 0.000 1.073 191 L CA 1.870 56.713 54.840 0.005 0.000 0.745 191 L CB -0.703 41.359 42.059 0.005 0.000 0.894 191 L HN 0.002 nan 8.230 nan 0.000 0.432 192 S N -0.741 114.961 115.700 0.003 0.000 2.359 192 S HA -0.200 4.271 4.470 0.002 0.000 0.224 192 S C 2.158 176.760 174.600 0.003 0.000 1.035 192 S CA 1.391 59.593 58.200 0.003 0.000 1.018 192 S CB -0.531 62.671 63.200 0.002 0.000 0.876 192 S HN 0.656 nan 8.310 nan 0.000 0.448 193 A N 1.291 124.113 122.820 0.003 0.000 1.902 193 A HA 0.016 4.337 4.320 0.002 0.000 0.217 193 A C 2.190 179.776 177.584 0.004 0.000 1.181 193 A CA 1.672 53.711 52.037 0.004 0.000 0.623 193 A CB -0.959 18.043 19.000 0.004 0.000 0.818 193 A HN 0.581 nan 8.150 nan 0.000 0.443 194 L N -0.580 120.645 121.223 0.005 0.000 2.017 194 L HA -0.063 4.278 4.340 0.002 0.000 0.208 194 L C 2.259 179.132 176.870 0.005 0.000 1.073 194 L CA 2.056 56.899 54.840 0.005 0.000 0.745 194 L CB -0.410 41.653 42.059 0.007 0.000 0.894 194 L HN 0.149 nan 8.230 nan 0.000 0.432 195 V N 0.194 120.111 119.914 0.005 0.000 3.541 195 V HA 0.055 4.176 4.120 0.002 0.000 0.267 195 V C 0.819 176.915 176.094 0.004 0.000 1.213 195 V CA 0.878 63.180 62.300 0.004 0.000 1.149 195 V CB -0.876 30.949 31.823 0.005 0.000 0.822 195 V HN 0.956 nan 8.190 nan 0.000 0.462 196 N N 1.519 120.221 118.700 0.003 0.000 2.756 196 N HA -0.207 4.534 4.740 0.002 0.000 0.248 196 N C -0.139 175.373 175.510 0.003 0.000 1.062 196 N CA 1.314 54.366 53.050 0.003 0.000 0.696 196 N CB -0.717 37.771 38.487 0.003 0.000 0.946 196 N HN 0.877 nan 8.380 nan 0.000 0.548 197 R N -1.737 118.764 120.500 0.003 0.000 2.709 197 R HA 0.467 4.808 4.340 0.002 0.000 0.270 197 R C -1.255 175.046 176.300 0.002 0.000 1.038 197 R CA -1.083 55.019 56.100 0.002 0.000 0.872 197 R CB 0.678 30.979 30.300 0.002 0.000 1.259 197 R HN -0.170 nan 8.270 nan 0.000 0.473 198 E N 1.877 122.079 120.200 0.002 0.000 2.373 198 E HA 0.186 4.537 4.350 0.002 0.000 0.267 198 E C -0.433 176.168 176.600 0.002 0.000 1.032 198 E CA -0.222 56.179 56.400 0.002 0.000 0.889 198 E CB 0.748 30.449 29.700 0.002 0.000 0.984 198 E HN 0.445 nan 8.360 nan 0.000 0.425 199 L N 2.533 123.757 121.223 0.002 0.000 2.321 199 L HA 0.254 4.595 4.340 0.002 0.000 0.272 199 L C 1.182 178.053 176.870 0.001 0.000 1.050 199 L CA -0.251 54.590 54.840 0.002 0.000 0.893 199 L CB 0.521 42.581 42.059 0.002 0.000 1.272 199 L HN 0.579 nan 8.230 nan 0.000 0.435 200 T N -2.798 111.757 114.554 0.001 0.000 2.955 200 T HA 0.174 4.525 4.350 0.002 0.000 0.251 200 T C 0.747 175.448 174.700 0.001 0.000 1.002 200 T CA -0.275 61.826 62.100 0.001 0.000 0.970 200 T CB 0.428 69.297 68.868 0.001 0.000 1.091 200 T HN 0.255 nan 8.240 nan 0.000 0.495 201 Q N 1.630 121.431 119.800 0.001 0.000 2.227 201 Q HA 0.390 4.731 4.340 0.002 0.000 0.245 201 Q C -1.938 174.063 176.000 0.002 0.000 0.926 201 Q CA -2.644 53.159 55.803 0.001 0.000 0.895 201 Q CB 1.237 29.975 28.738 0.002 0.000 1.230 201 Q HN 0.056 nan 8.270 nan 0.000 0.450 202 P HA -0.168 nan 4.420 nan 0.000 0.217 202 P C 0.270 177.571 177.300 0.002 0.000 1.151 202 P CA 1.425 64.526 63.100 0.002 0.000 0.849 202 P CB 0.387 32.088 31.700 0.002 0.000 0.787 203 D N -1.882 118.520 120.400 0.002 0.000 2.340 203 D HA -0.020 4.621 4.640 0.002 0.000 0.217 203 D C 0.957 177.259 176.300 0.003 0.000 1.081 203 D CA 0.212 54.214 54.000 0.003 0.000 0.842 203 D CB -0.051 40.750 40.800 0.002 0.000 0.934 203 D HN 0.072 nan 8.370 nan 0.000 0.511 204 D N 0.102 120.504 120.400 0.003 0.000 2.097 204 D HA -0.117 4.524 4.640 0.002 0.000 0.195 204 D C 2.303 178.606 176.300 0.004 0.000 0.989 204 D CA 0.580 54.582 54.000 0.003 0.000 0.827 204 D CB -0.004 40.797 40.800 0.003 0.000 0.966 204 D HN 0.024 nan 8.370 nan 0.000 0.456 205 V N 0.993 120.909 119.914 0.004 0.000 2.255 205 V HA -0.259 3.862 4.120 0.002 0.000 0.247 205 V C 2.605 178.702 176.094 0.005 0.000 1.051 205 V CA 1.804 64.106 62.300 0.005 0.000 1.018 205 V CB -0.434 31.392 31.823 0.005 0.000 0.641 205 V HN 0.182 nan 8.190 nan 0.000 0.445 206 R N 0.170 120.673 120.500 0.005 0.000 2.097 206 R HA -0.242 4.099 4.340 0.002 0.000 0.236 206 R C 2.436 178.739 176.300 0.006 0.000 1.135 206 R CA 2.263 58.366 56.100 0.006 0.000 0.934 206 R CB -0.276 30.027 30.300 0.005 0.000 0.846 206 R HN 0.494 nan 8.270 nan 0.000 0.431 207 K N -0.284 120.119 120.400 0.005 0.000 2.057 207 K HA -0.108 4.213 4.320 0.002 0.000 0.207 207 K C 2.137 178.740 176.600 0.005 0.000 1.049 207 K CA 1.400 57.690 56.287 0.005 0.000 0.931 207 K CB -0.175 32.327 32.500 0.004 0.000 0.714 207 K HN 0.253 nan 8.250 nan 0.000 0.440 208 A N 1.619 124.442 122.820 0.005 0.000 1.877 208 A HA -0.140 4.181 4.320 0.002 0.000 0.216 208 A C 2.404 179.992 177.584 0.006 0.000 1.186 208 A CA 1.916 53.956 52.037 0.005 0.000 0.620 208 A CB -0.766 18.237 19.000 0.005 0.000 0.822 208 A HN 0.337 nan 8.150 nan 0.000 0.443 209 A N -0.834 121.991 122.820 0.007 0.000 1.902 209 A HA -0.217 4.104 4.320 0.002 0.000 0.217 209 A C 2.129 179.718 177.584 0.009 0.000 1.181 209 A CA 1.695 53.737 52.037 0.009 0.000 0.623 209 A CB -0.591 18.414 19.000 0.010 0.000 0.818 209 A HN 0.652 nan 8.150 nan 0.000 0.443 210 Q N -0.942 118.863 119.800 0.008 0.000 2.124 210 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 210 Q C 2.116 178.120 176.000 0.007 0.000 0.977 210 Q CA 1.412 57.219 55.803 0.007 0.000 0.850 210 Q CB -0.146 28.596 28.738 0.006 0.000 0.901 210 Q HN 0.851 nan 8.270 nan 0.000 0.429 211 E N 0.870 121.074 120.200 0.006 0.000 2.085 211 E HA -0.218 4.133 4.350 0.002 0.000 0.194 211 E C 1.874 178.477 176.600 0.007 0.000 0.994 211 E CA 1.005 57.408 56.400 0.006 0.000 0.801 211 E CB -0.045 29.658 29.700 0.005 0.000 0.743 211 E HN 0.350 nan 8.360 nan 0.000 0.453 212 I N 0.706 121.280 120.570 0.007 0.000 2.179 212 I HA -0.232 3.939 4.170 0.002 0.000 0.242 212 I C 2.698 178.820 176.117 0.009 0.000 1.088 212 I CA 1.069 62.374 61.300 0.008 0.000 1.357 212 I CB -0.319 37.687 38.000 0.009 0.000 1.051 212 I HN 0.159 nan 8.210 nan 0.000 0.409 213 V N 0.315 120.235 119.914 0.009 0.000 2.427 213 V HA -0.250 3.871 4.120 0.002 0.000 0.248 213 V C 1.768 177.867 176.094 0.008 0.000 1.051 213 V CA 2.330 64.636 62.300 0.010 0.000 1.048 213 V CB -0.834 30.995 31.823 0.011 0.000 0.666 213 V HN 0.460 nan 8.190 nan 0.000 0.456 214 N N 1.176 119.880 118.700 0.007 0.000 2.309 214 N HA -0.131 4.610 4.740 0.002 0.000 0.182 214 N C 1.812 177.326 175.510 0.006 0.000 1.018 214 N CA 1.355 54.409 53.050 0.006 0.000 0.876 214 N CB -0.185 38.306 38.487 0.006 0.000 0.972 214 N HN 0.750 nan 8.380 nan 0.000 0.434 215 S N -0.612 115.092 115.700 0.007 0.000 2.527 215 S HA 0.165 4.636 4.470 0.002 0.000 0.222 215 S C 1.610 176.215 174.600 0.007 0.000 0.985 215 S CA 0.487 58.691 58.200 0.006 0.000 0.921 215 S CB 0.233 63.437 63.200 0.006 0.000 0.772 215 S HN 0.420 nan 8.310 nan 0.000 0.529 216 G N 1.490 110.295 108.800 0.008 0.000 2.179 216 G HA2 -0.312 3.649 3.960 0.002 0.000 0.260 216 G HA3 -0.312 3.649 3.960 0.002 0.000 0.260 216 G C 0.817 175.723 174.900 0.010 0.000 0.977 216 G CA 0.532 45.638 45.100 0.008 0.000 0.641 216 G HN 0.530 nan 8.290 nan 0.000 0.533 217 K N 0.080 120.486 120.400 0.010 0.000 2.057 217 K HA 0.323 4.644 4.320 0.002 0.000 0.207 217 K C 1.263 177.871 176.600 0.013 0.000 1.049 217 K CA 1.455 57.748 56.287 0.011 0.000 0.931 217 K CB -0.016 32.490 32.500 0.011 0.000 0.714 217 K HN 0.918 nan 8.250 nan 0.000 0.440 218 A N 0.127 122.954 122.820 0.013 0.000 2.455 218 A HA 0.305 4.626 4.320 0.002 0.000 0.300 218 A C -0.193 177.400 177.584 0.014 0.000 1.040 218 A CA -0.735 51.311 52.037 0.015 0.000 0.697 218 A CB 1.487 20.497 19.000 0.016 0.000 1.265 218 A HN 0.009 nan 8.150 nan 0.000 0.407 219 K N 0.318 120.727 120.400 0.015 0.000 2.097 219 K HA -0.021 4.300 4.320 0.002 0.000 0.205 219 K C 0.111 176.720 176.600 0.016 0.000 1.050 219 K CA 1.131 57.427 56.287 0.015 0.000 0.938 219 K CB 0.023 32.532 32.500 0.015 0.000 0.718 219 K HN 0.631 nan 8.250 nan 0.000 0.442 220 R N 0.438 120.949 120.500 0.018 0.000 2.538 220 R HA 0.369 4.710 4.340 0.002 0.000 0.292 220 R C -1.539 174.773 176.300 0.020 0.000 1.008 220 R CA -0.520 55.591 56.100 0.020 0.000 0.896 220 R CB 2.596 32.910 30.300 0.023 0.000 1.187 220 R HN -0.196 nan 8.270 nan 0.000 0.440 221 V N 3.674 123.599 119.914 0.019 0.000 2.378 221 V HA 0.328 4.449 4.120 0.002 0.000 0.288 221 V C -0.471 175.635 176.094 0.019 0.000 1.016 221 V CA -0.784 61.526 62.300 0.018 0.000 0.840 221 V CB 1.984 33.816 31.823 0.014 0.000 0.994 221 V HN 0.494 nan 8.190 nan 0.000 0.431 222 V N 6.160 126.086 119.914 0.020 0.000 2.294 222 V HA 0.288 4.409 4.120 0.002 0.000 0.272 222 V C 0.058 176.162 176.094 0.017 0.000 1.027 222 V CA -0.584 61.729 62.300 0.022 0.000 0.823 222 V CB 1.583 33.422 31.823 0.027 0.000 1.030 222 V HN 0.624 nan 8.190 nan 0.000 0.457 223 V N 5.033 124.955 119.914 0.014 0.000 2.405 223 V HA 0.222 4.343 4.120 0.002 0.000 0.264 223 V C 0.852 176.952 176.094 0.010 0.000 1.048 223 V CA -0.117 62.190 62.300 0.011 0.000 0.966 223 V CB 1.024 32.853 31.823 0.009 0.000 1.015 223 V HN 0.968 nan 8.190 nan 0.000 0.477 224 S N 5.780 121.484 115.700 0.007 0.000 2.562 224 S HA 0.623 5.094 4.470 0.002 0.000 0.275 224 S C -0.066 174.535 174.600 0.002 0.000 1.281 224 S CA -0.730 57.472 58.200 0.005 0.000 1.045 224 S CB 1.105 64.306 63.200 0.001 0.000 0.962 224 S HN 0.545 nan 8.310 nan 0.000 0.503 225 L N 2.549 123.773 121.223 0.001 0.000 3.202 225 L HA 0.392 4.733 4.340 0.002 0.000 0.278 225 L C 1.494 178.362 176.870 -0.004 0.000 1.268 225 L CA -0.159 54.681 54.840 -0.000 0.000 1.034 225 L CB -0.752 41.309 42.059 0.003 0.000 1.407 225 L HN 1.180 nan 8.230 nan 0.000 0.581 226 G N 2.197 110.992 108.800 -0.008 0.000 2.622 226 G HA2 -0.328 3.633 3.960 0.002 0.000 0.307 226 G HA3 -0.328 3.633 3.960 0.002 0.000 0.307 226 G C -1.174 173.719 174.900 -0.011 0.000 1.226 226 G CA 0.392 45.483 45.100 -0.014 0.000 0.997 226 G HN 0.319 nan 8.290 nan 0.000 0.551 227 P HA -0.043 nan 4.420 nan 0.000 0.225 227 P C 1.323 178.622 177.300 -0.002 0.000 1.148 227 P CA 1.698 64.791 63.100 -0.010 0.000 0.779 227 P CB -0.090 31.602 31.700 -0.014 0.000 0.780 228 Q N -0.656 119.144 119.800 0.000 0.000 2.403 228 Q HA 0.223 4.564 4.340 0.002 0.000 0.203 228 Q C 1.266 177.273 176.000 0.012 0.000 0.932 228 Q CA 0.434 56.241 55.803 0.006 0.000 0.945 228 Q CB 0.027 28.768 28.738 0.004 0.000 1.045 228 Q HN 0.264 nan 8.270 nan 0.000 0.511 229 G N 1.304 110.110 108.800 0.011 0.000 2.554 229 G HA2 -0.173 3.788 3.960 0.002 0.000 0.253 229 G HA3 -0.173 3.788 3.960 0.002 0.000 0.253 229 G C -0.629 174.280 174.900 0.015 0.000 1.172 229 G CA -0.408 44.703 45.100 0.017 0.000 0.950 229 G HN 0.634 nan 8.290 nan 0.000 0.557 230 A N -1.249 121.583 122.820 0.020 0.000 2.604 230 A HA 0.770 5.091 4.320 0.002 0.000 0.295 230 A C -1.119 176.478 177.584 0.021 0.000 1.067 230 A CA 0.208 52.257 52.037 0.019 0.000 0.683 230 A CB 1.675 20.689 19.000 0.024 0.000 1.281 230 A HN 1.792 nan 8.150 nan 0.000 0.407 231 L N 2.139 123.373 121.223 0.017 0.000 2.294 231 L HA 0.670 5.011 4.340 0.002 0.000 0.283 231 L C 0.471 177.353 176.870 0.019 0.000 1.015 231 L CA -0.365 54.485 54.840 0.017 0.000 0.831 231 L CB 1.239 43.305 42.059 0.012 0.000 1.217 231 L HN 0.924 nan 8.230 nan 0.000 0.420 232 G N 4.048 112.862 108.800 0.023 0.000 2.348 232 G HA2 0.575 4.535 3.960 0.002 0.000 0.312 232 G HA3 0.575 4.535 3.960 0.002 0.000 0.312 232 G C -1.305 173.607 174.900 0.020 0.000 1.126 232 G CA -0.308 44.807 45.100 0.025 0.000 0.865 232 G HN 0.372 nan 8.290 nan 0.000 0.474 233 V N 2.784 122.709 119.914 0.019 0.000 2.577 233 V HA 0.385 4.506 4.120 0.002 0.000 0.303 233 V C -0.979 175.125 176.094 0.016 0.000 1.042 233 V CA -0.770 61.539 62.300 0.015 0.000 0.872 233 V CB 1.944 33.775 31.823 0.013 0.000 0.998 233 V HN 0.746 nan 8.190 nan 0.000 0.423 234 D N 1.416 121.825 120.400 0.014 0.000 2.506 234 D HA 0.367 5.008 4.640 0.002 0.000 0.254 234 D C 1.203 177.510 176.300 0.011 0.000 1.089 234 D CA 0.064 54.072 54.000 0.013 0.000 1.050 234 D CB 2.124 42.932 40.800 0.013 0.000 1.221 234 D HN 0.529 nan 8.370 nan 0.000 0.589 235 S N -0.625 115.082 115.700 0.010 0.000 2.474 235 S HA -0.066 4.405 4.470 0.002 0.000 0.235 235 S C 0.942 175.546 174.600 0.007 0.000 0.997 235 S CA 1.056 59.261 58.200 0.008 0.000 0.949 235 S CB -0.059 63.146 63.200 0.008 0.000 0.766 235 S HN 0.484 nan 8.310 nan 0.000 0.517 236 E N 0.053 120.258 120.200 0.008 0.000 2.508 236 E HA 0.285 4.636 4.350 0.002 0.000 0.217 236 E C -0.583 176.021 176.600 0.007 0.000 0.896 236 E CA -0.139 56.265 56.400 0.007 0.000 1.118 236 E CB 0.477 30.180 29.700 0.006 0.000 1.133 236 E HN 0.536 nan 8.360 nan 0.000 0.526 237 N N -0.561 118.144 118.700 0.008 0.000 2.242 237 N HA 0.344 5.085 4.740 0.002 0.000 0.292 237 N C -1.717 173.799 175.510 0.010 0.000 1.125 237 N CA -0.502 52.553 53.050 0.008 0.000 0.783 237 N CB 2.318 40.811 38.487 0.010 0.000 1.558 237 N HN -0.095 nan 8.380 nan 0.000 0.472 238 C N 2.271 121.576 119.300 0.008 0.000 2.356 238 C HA 0.659 5.120 4.460 0.002 0.000 0.324 238 C C -0.716 174.280 174.990 0.009 0.000 1.167 238 C CA -0.833 58.191 59.018 0.009 0.000 1.420 238 C CB -1.355 26.389 27.740 0.007 0.000 2.036 238 C HN 0.693 nan 8.230 nan 0.000 0.435 239 I N 1.007 121.584 120.570 0.012 0.000 2.498 239 I HA 0.638 4.809 4.170 0.002 0.000 0.290 239 I C -0.720 175.406 176.117 0.014 0.000 1.032 239 I CA -0.515 60.792 61.300 0.011 0.000 1.073 239 I CB 1.359 39.367 38.000 0.012 0.000 1.251 239 I HN 0.652 nan 8.210 nan 0.000 0.426 240 Q N 4.757 124.563 119.800 0.011 0.000 2.307 240 Q HA 0.718 5.059 4.340 0.002 0.000 0.262 240 Q C -1.753 174.255 176.000 0.014 0.000 0.961 240 Q CA -0.810 55.001 55.803 0.013 0.000 0.882 240 Q CB 1.986 30.730 28.738 0.010 0.000 1.264 240 Q HN 0.766 nan 8.270 nan 0.000 0.446 241 V N 4.609 124.537 119.914 0.023 0.000 2.417 241 V HA 0.398 4.519 4.120 0.002 0.000 0.291 241 V C -0.552 175.562 176.094 0.033 0.000 1.024 241 V CA -0.761 61.555 62.300 0.027 0.000 0.861 241 V CB 1.600 33.448 31.823 0.041 0.000 0.985 241 V HN 0.646 nan 8.190 nan 0.000 0.436 242 V N 8.106 128.042 119.914 0.038 0.000 2.472 242 V HA 0.618 4.739 4.120 0.002 0.000 0.290 242 V C -2.200 173.940 176.094 0.077 0.000 1.037 242 V CA -2.142 60.186 62.300 0.046 0.000 0.908 242 V CB 2.320 34.167 31.823 0.041 0.000 0.985 242 V HN 0.809 nan 8.190 nan 0.000 0.454 243 P HA 0.316 nan 4.420 nan 0.000 0.272 243 P C -2.732 174.621 177.300 0.089 0.000 1.230 243 P CA -1.236 61.908 63.100 0.073 0.000 0.788 243 P CB -0.182 31.533 31.700 0.025 0.000 0.949 244 P HA 0.127 nan 4.420 nan 0.000 0.270 244 P C -2.295 174.939 177.300 -0.110 0.000 1.223 244 P CA -1.440 61.593 63.100 -0.111 0.000 0.785 244 P CB -0.986 30.339 31.700 -0.626 0.000 0.923 245 P HA 0.104 nan 4.420 nan 0.000 0.231 245 P C -0.733 176.514 177.300 -0.088 0.000 1.756 245 P CA 0.361 63.420 63.100 -0.069 0.000 0.990 245 P CB -0.335 31.337 31.700 -0.046 0.000 1.973 246 V N 1.968 121.827 119.914 -0.091 0.000 2.417 246 V HA 0.251 4.372 4.120 0.002 0.000 0.291 246 V C 0.633 176.695 176.094 -0.054 0.000 1.024 246 V CA -0.998 61.255 62.300 -0.078 0.000 0.861 246 V CB 2.106 33.874 31.823 -0.093 0.000 0.985 246 V HN 0.092 nan 8.190 nan 0.000 0.436 247 K N 3.065 123.438 120.400 -0.044 0.000 2.368 247 K HA 0.228 4.549 4.320 0.002 0.000 0.282 247 K C 0.545 177.123 176.600 -0.036 0.000 1.035 247 K CA 0.169 56.434 56.287 -0.035 0.000 0.973 247 K CB 1.203 33.684 32.500 -0.030 0.000 0.957 247 K HN 0.925 nan 8.250 nan 0.000 0.474 248 S N 2.829 118.509 115.700 -0.034 0.000 2.592 248 S HA 0.139 4.610 4.470 0.002 0.000 0.271 248 S C 0.746 175.325 174.600 -0.034 0.000 1.326 248 S CA -0.313 57.866 58.200 -0.035 0.000 1.024 248 S CB 1.485 64.663 63.200 -0.036 0.000 0.921 248 S HN 0.639 nan 8.310 nan 0.000 0.527 249 Q N 0.177 119.958 119.800 -0.032 0.000 2.317 249 Q HA 0.311 4.652 4.340 0.002 0.000 0.220 249 Q C 0.134 176.113 176.000 -0.035 0.000 0.873 249 Q CA -0.018 55.768 55.803 -0.029 0.000 0.936 249 Q CB 0.941 29.666 28.738 -0.020 0.000 1.105 249 Q HN 0.736 nan 8.270 nan 0.000 0.520 250 S N -1.275 114.399 115.700 -0.043 0.000 2.587 250 S HA 0.275 4.746 4.470 0.002 0.000 0.269 250 S C -0.112 174.453 174.600 -0.058 0.000 1.154 250 S CA -0.270 57.897 58.200 -0.055 0.000 0.824 250 S CB 1.452 64.623 63.200 -0.049 0.000 1.118 250 S HN 0.144 nan 8.310 nan 0.000 0.462 251 T N -0.667 113.844 114.554 -0.073 0.000 3.043 251 T HA 0.315 4.666 4.350 0.002 0.000 0.272 251 T C 0.167 174.824 174.700 -0.070 0.000 0.990 251 T CA 0.066 62.126 62.100 -0.066 0.000 0.897 251 T CB -0.182 68.644 68.868 -0.068 0.000 1.111 251 T HN 0.444 nan 8.240 nan 0.000 0.529 252 V N 2.489 122.352 119.914 -0.086 0.000 2.540 252 V HA 0.455 4.576 4.120 0.002 0.000 0.297 252 V C 1.764 177.826 176.094 -0.052 0.000 1.024 252 V CA 1.112 63.358 62.300 -0.091 0.000 1.105 252 V CB -0.328 31.414 31.823 -0.134 0.000 0.938 252 V HN 0.868 nan 8.190 nan 0.000 0.482 253 G N 3.777 112.553 108.800 -0.040 0.000 2.179 253 G HA2 -0.240 3.721 3.960 0.002 0.000 0.260 253 G HA3 -0.240 3.721 3.960 0.002 0.000 0.260 253 G C 0.979 175.856 174.900 -0.037 0.000 0.977 253 G CA 0.543 45.625 45.100 -0.030 0.000 0.641 253 G HN 1.305 nan 8.290 nan 0.000 0.533 254 A N 0.245 123.041 122.820 -0.040 0.000 1.865 254 A HA 0.241 4.562 4.320 0.002 0.000 0.217 254 A C 2.827 180.388 177.584 -0.039 0.000 1.191 254 A CA 2.583 54.596 52.037 -0.041 0.000 0.623 254 A CB -1.134 17.843 19.000 -0.039 0.000 0.826 254 A HN 1.630 nan 8.150 nan 0.000 0.444 255 G N -0.576 108.204 108.800 -0.032 0.000 2.404 255 G HA2 -0.197 3.764 3.960 0.002 0.000 0.215 255 G HA3 -0.197 3.764 3.960 0.002 0.000 0.215 255 G C 1.161 176.044 174.900 -0.028 0.000 1.174 255 G CA 1.169 46.254 45.100 -0.025 0.000 0.780 255 G HN 0.461 nan 8.290 nan 0.000 0.537 256 D N 0.687 121.068 120.400 -0.032 0.000 2.144 256 D HA -0.050 4.591 4.640 0.002 0.000 0.199 256 D C 2.851 179.119 176.300 -0.053 0.000 0.984 256 D CA 1.060 55.037 54.000 -0.038 0.000 0.834 256 D CB -0.213 40.562 40.800 -0.041 0.000 0.955 256 D HN 0.230 nan 8.370 nan 0.000 0.465 257 S N 0.679 116.341 115.700 -0.063 0.000 2.356 257 S HA -0.173 4.298 4.470 0.002 0.000 0.223 257 S C 1.932 176.475 174.600 -0.095 0.000 1.032 257 S CA 1.038 59.187 58.200 -0.085 0.000 1.005 257 S CB -0.242 62.910 63.200 -0.080 0.000 0.867 257 S HN 0.314 nan 8.310 nan 0.000 0.449 258 M N 1.514 121.069 119.600 -0.075 0.000 2.082 258 M HA -0.149 4.332 4.480 0.002 0.000 0.258 258 M C 1.909 178.187 176.300 -0.036 0.000 1.069 258 M CA 1.704 56.966 55.300 -0.063 0.000 1.102 258 M CB -0.413 32.166 32.600 -0.035 0.000 1.336 258 M HN 0.156 nan 8.290 nan 0.000 0.404 259 V N 0.798 120.698 119.914 -0.023 0.000 2.295 259 V HA -0.212 3.909 4.120 0.002 0.000 0.246 259 V C 2.699 178.793 176.094 0.001 0.000 1.049 259 V CA 2.135 64.433 62.300 -0.004 0.000 1.024 259 V CB -1.906 29.916 31.823 -0.002 0.000 0.648 259 V HN 0.770 nan 8.190 nan 0.000 0.447 260 G N -0.216 108.572 108.800 -0.020 0.000 2.491 260 G HA2 -0.304 3.657 3.960 0.002 0.000 0.218 260 G HA3 -0.304 3.657 3.960 0.002 0.000 0.218 260 G C 1.795 176.708 174.900 0.022 0.000 1.180 260 G CA 1.386 46.478 45.100 -0.014 0.000 0.774 260 G HN 0.637 nan 8.290 nan 0.000 0.562 261 A N 0.505 123.313 122.820 -0.020 0.000 1.883 261 A HA -0.039 4.282 4.320 0.002 0.000 0.217 261 A C 2.514 180.244 177.584 0.243 0.000 1.186 261 A CA 2.109 54.167 52.037 0.035 0.000 0.624 261 A CB -0.376 18.399 19.000 -0.374 0.000 0.822 261 A HN 0.414 nan 8.150 nan 0.000 0.444 262 M N -1.082 118.592 119.600 0.123 0.000 2.200 262 M HA -0.097 4.384 4.480 0.002 0.000 0.265 262 M C 2.199 178.554 176.300 0.091 0.000 1.066 262 M CA 1.704 57.078 55.300 0.124 0.000 1.127 262 M CB -0.781 31.866 32.600 0.079 0.000 1.379 262 M HN 0.427 nan 8.290 nan 0.000 0.420 263 T N 1.737 116.332 114.554 0.069 0.000 2.684 263 T HA -0.146 4.204 4.350 0.002 0.000 0.267 263 T C 1.866 176.596 174.700 0.051 0.000 1.036 263 T CA 1.296 63.427 62.100 0.051 0.000 1.148 263 T CB -0.423 68.468 68.868 0.038 0.000 0.863 263 T HN 0.309 nan 8.240 nan 0.000 0.436 264 L N 0.346 121.614 121.223 0.075 0.000 2.012 264 L HA -0.136 4.205 4.340 0.002 0.000 0.210 264 L C 2.813 179.685 176.870 0.003 0.000 1.073 264 L CA 1.186 56.058 54.840 0.054 0.000 0.748 264 L CB -0.405 41.725 42.059 0.118 0.000 0.891 264 L HN 0.082 nan 8.230 nan 0.000 0.431 265 K N -0.166 120.247 120.400 0.022 0.000 2.057 265 K HA -0.123 4.198 4.320 0.002 0.000 0.206 265 K C 2.005 178.599 176.600 -0.009 0.000 1.050 265 K CA 0.993 57.256 56.287 -0.039 0.000 0.935 265 K CB -0.635 31.867 32.500 0.003 0.000 0.715 265 K HN 0.214 nan 8.250 nan 0.000 0.439 266 L N 1.011 122.247 121.223 0.021 0.000 1.989 266 L HA -0.170 4.171 4.340 0.002 0.000 0.211 266 L C 2.123 178.999 176.870 0.009 0.000 1.071 266 L CA 2.084 56.936 54.840 0.019 0.000 0.749 266 L CB -0.951 41.126 42.059 0.030 0.000 0.890 266 L HN 0.106 nan 8.230 nan 0.000 0.431 267 A N -0.391 122.434 122.820 0.009 0.000 1.978 267 A HA -0.247 4.074 4.320 0.002 0.000 0.220 267 A C 1.936 179.513 177.584 -0.011 0.000 1.170 267 A CA 1.853 53.892 52.037 0.003 0.000 0.636 267 A CB -0.504 18.497 19.000 0.002 0.000 0.810 267 A HN 0.650 nan 8.150 nan 0.000 0.448 268 E N -1.236 118.948 120.200 -0.027 0.000 2.489 268 E HA 0.061 4.412 4.350 0.002 0.000 0.193 268 E C -0.230 176.352 176.600 -0.029 0.000 1.057 268 E CA 0.034 56.409 56.400 -0.040 0.000 0.866 268 E CB -0.118 29.534 29.700 -0.080 0.000 0.916 268 E HN 0.703 nan 8.360 nan 0.000 0.500 269 N N -0.151 118.540 118.700 -0.016 0.000 2.754 269 N HA -0.213 4.528 4.740 0.002 0.000 0.248 269 N C -0.599 174.906 175.510 -0.008 0.000 1.093 269 N CA 0.184 53.230 53.050 -0.007 0.000 0.699 269 N CB -0.763 37.721 38.487 -0.005 0.000 1.016 269 N HN 0.263 nan 8.380 nan 0.000 0.552 270 A N 0.270 123.083 122.820 -0.013 0.000 2.448 270 A HA 0.487 4.808 4.320 0.002 0.000 0.239 270 A C 1.007 178.599 177.584 0.014 0.000 1.080 270 A CA 0.304 52.337 52.037 -0.006 0.000 0.779 270 A CB 0.261 19.252 19.000 -0.015 0.000 1.026 270 A HN 0.613 nan 8.150 nan 0.000 0.499 271 S N 0.480 116.193 115.700 0.022 0.000 2.580 271 S HA 0.138 4.609 4.470 0.002 0.000 0.266 271 S C 1.086 175.709 174.600 0.038 0.000 1.354 271 S CA 0.182 58.398 58.200 0.026 0.000 1.008 271 S CB 0.275 63.490 63.200 0.025 0.000 0.898 271 S HN 1.151 nan 8.310 nan 0.000 0.555 272 L N 0.956 122.199 121.223 0.033 0.000 2.012 272 L HA -0.089 4.252 4.340 0.002 0.000 0.210 272 L C 2.659 179.561 176.870 0.054 0.000 1.073 272 L CA 2.393 57.257 54.840 0.040 0.000 0.748 272 L CB -1.034 41.043 42.059 0.030 0.000 0.891 272 L HN 1.009 nan 8.230 nan 0.000 0.431 273 E N -0.652 119.576 120.200 0.046 0.000 2.058 273 E HA -0.283 4.068 4.350 0.002 0.000 0.194 273 E C 2.049 178.707 176.600 0.096 0.000 0.997 273 E CA 1.683 58.114 56.400 0.051 0.000 0.801 273 E CB -0.100 29.614 29.700 0.024 0.000 0.746 273 E HN 0.635 nan 8.360 nan 0.000 0.450 274 E N 0.195 120.462 120.200 0.112 0.000 2.058 274 E HA -0.237 4.114 4.350 0.002 0.000 0.194 274 E C 2.084 178.836 176.600 0.253 0.000 0.997 274 E CA 1.498 58.024 56.400 0.210 0.000 0.801 274 E CB -0.157 29.630 29.700 0.146 0.000 0.746 274 E HN 0.338 nan 8.360 nan 0.000 0.450 275 M N 0.465 120.155 119.600 0.150 0.000 2.065 275 M HA -0.191 4.290 4.480 0.002 0.000 0.259 275 M C 2.173 178.580 176.300 0.178 0.000 1.069 275 M CA 1.509 56.897 55.300 0.146 0.000 1.110 275 M CB 0.030 32.683 32.600 0.089 0.000 1.328 275 M HN 0.025 nan 8.290 nan 0.000 0.405 276 V N 0.547 120.544 119.914 0.138 0.000 2.358 276 V HA -0.252 3.869 4.120 0.002 0.000 0.246 276 V C 2.321 178.510 176.094 0.158 0.000 1.047 276 V CA 1.923 64.293 62.300 0.117 0.000 1.035 276 V CB -0.887 30.982 31.823 0.076 0.000 0.658 276 V HN 0.497 nan 8.190 nan 0.000 0.452 277 R N -0.998 119.627 120.500 0.209 0.000 2.083 277 R HA -0.183 4.158 4.340 0.002 0.000 0.237 277 R C 2.241 178.817 176.300 0.459 0.000 1.137 277 R CA 1.971 58.230 56.100 0.265 0.000 0.951 277 R CB -0.513 29.898 30.300 0.185 0.000 0.851 277 R HN 0.456 nan 8.270 nan 0.000 0.434 278 F N 0.898 121.050 119.950 0.336 0.000 2.186 278 F HA -0.022 4.502 4.527 -0.004 0.000 0.299 278 F C 2.221 178.050 175.800 0.047 0.000 1.090 278 F CA 1.398 59.456 58.000 0.097 0.000 1.307 278 F CB -0.705 38.173 39.000 -0.204 0.000 1.019 278 F HN 0.015 nan 8.300 nan 0.000 0.489 279 G N -0.294 108.576 108.800 0.116 0.000 2.433 279 G HA2 -0.223 3.738 3.960 0.002 0.000 0.216 279 G HA3 -0.223 3.738 3.960 0.002 0.000 0.216 279 G C 1.855 176.740 174.900 -0.026 0.000 1.186 279 G CA 1.219 46.322 45.100 0.005 0.000 0.779 279 G HN 0.287 nan 8.290 nan 0.000 0.543 280 V N 1.645 121.580 119.914 0.036 0.000 2.295 280 V HA -0.149 3.972 4.120 0.002 0.000 0.246 280 V C 3.361 179.457 176.094 0.005 0.000 1.049 280 V CA 2.088 64.405 62.300 0.028 0.000 1.024 280 V CB -0.931 30.929 31.823 0.060 0.000 0.648 280 V HN 0.496 nan 8.190 nan 0.000 0.447 281 A N -0.008 122.827 122.820 0.026 0.000 1.892 281 A HA -0.207 4.114 4.320 0.002 0.000 0.218 281 A C 2.410 179.915 177.584 -0.132 0.000 1.188 281 A CA 2.516 54.549 52.037 -0.006 0.000 0.631 281 A CB -0.871 18.181 19.000 0.088 0.000 0.822 281 A HN 0.597 nan 8.150 nan 0.000 0.447 282 A N -0.799 121.859 122.820 -0.271 0.000 1.897 282 A HA 0.203 4.524 4.320 0.002 0.000 0.215 282 A C 2.436 179.933 177.584 -0.145 0.000 1.181 282 A CA 1.809 53.679 52.037 -0.277 0.000 0.620 282 A CB -1.376 17.381 19.000 -0.405 0.000 0.821 282 A HN 0.748 nan 8.150 nan 0.000 0.443 283 G N -0.687 108.047 108.800 -0.110 0.000 2.418 283 G HA2 -0.144 3.817 3.960 0.002 0.000 0.217 283 G HA3 -0.144 3.817 3.960 0.002 0.000 0.217 283 G C 1.803 176.672 174.900 -0.052 0.000 1.158 283 G CA 1.357 46.417 45.100 -0.067 0.000 0.771 283 G HN 0.487 nan 8.290 nan 0.000 0.545 284 S N 0.926 116.599 115.700 -0.046 0.000 2.406 284 S HA 0.134 4.605 4.470 0.002 0.000 0.228 284 S C 2.767 177.342 174.600 -0.041 0.000 1.020 284 S CA 0.895 59.073 58.200 -0.036 0.000 0.965 284 S CB -0.256 62.931 63.200 -0.021 0.000 0.798 284 S HN 0.581 nan 8.310 nan 0.000 0.488 285 A N 2.002 124.791 122.820 -0.052 0.000 1.917 285 A HA -0.068 4.253 4.320 0.002 0.000 0.219 285 A C 2.370 179.933 177.584 -0.035 0.000 1.182 285 A CA 1.885 53.893 52.037 -0.048 0.000 0.633 285 A CB -1.197 17.764 19.000 -0.065 0.000 0.819 285 A HN 0.532 nan 8.150 nan 0.000 0.448 286 A N -0.433 122.364 122.820 -0.038 0.000 1.940 286 A HA -0.133 4.188 4.320 0.002 0.000 0.219 286 A C 2.369 179.937 177.584 -0.028 0.000 1.176 286 A CA 2.538 54.559 52.037 -0.025 0.000 0.631 286 A CB -1.408 17.573 19.000 -0.032 0.000 0.814 286 A HN 0.918 nan 8.150 nan 0.000 0.446 287 T N -1.916 112.618 114.554 -0.034 0.000 3.072 287 T HA 0.090 4.441 4.350 0.002 0.000 0.266 287 T C 1.596 176.276 174.700 -0.033 0.000 1.127 287 T CA 1.010 63.089 62.100 -0.036 0.000 1.107 287 T CB -0.520 68.325 68.868 -0.037 0.000 0.910 287 T HN 0.352 nan 8.240 nan 0.000 0.513 288 L N 0.352 121.557 121.223 -0.030 0.000 2.201 288 L HA 0.162 4.503 4.340 0.002 0.000 0.212 288 L C 0.866 177.721 176.870 -0.025 0.000 1.105 288 L CA 0.595 55.418 54.840 -0.029 0.000 0.775 288 L CB -0.464 41.578 42.059 -0.029 0.000 0.913 288 L HN 0.309 nan 8.230 nan 0.000 0.440 289 N N -0.459 118.227 118.700 -0.023 0.000 2.240 289 N HA 0.289 5.030 4.740 0.002 0.000 0.302 289 N C -0.730 174.767 175.510 -0.022 0.000 1.106 289 N CA -0.478 52.559 53.050 -0.021 0.000 0.778 289 N CB 1.806 40.283 38.487 -0.018 0.000 1.431 289 N HN 0.059 nan 8.380 nan 0.000 0.479 290 Q N 0.076 119.863 119.800 -0.023 0.000 2.500 290 Q HA 0.446 4.787 4.340 0.002 0.000 0.215 290 Q C 0.777 176.763 176.000 -0.024 0.000 1.062 290 Q CA 0.100 55.890 55.803 -0.022 0.000 0.996 290 Q CB 0.461 29.195 28.738 -0.007 0.000 1.239 290 Q HN 0.854 nan 8.270 nan 0.000 0.578 291 G N -0.286 108.503 108.800 -0.019 0.000 2.545 291 G HA2 -0.247 3.714 3.960 0.002 0.000 0.216 291 G HA3 -0.247 3.714 3.960 0.002 0.000 0.216 291 G C -0.065 174.845 174.900 0.017 0.000 1.314 291 G CA -0.145 44.958 45.100 0.004 0.000 0.906 291 G HN 0.796 nan 8.290 nan 0.000 0.563 292 T N -2.689 111.896 114.554 0.050 0.000 3.415 292 T HA 0.487 4.838 4.350 0.002 0.000 0.282 292 T C 1.254 176.002 174.700 0.081 0.000 1.007 292 T CA 0.359 62.498 62.100 0.065 0.000 0.958 292 T CB 0.410 69.341 68.868 0.106 0.000 1.171 292 T HN 0.683 nan 8.240 nan 0.000 0.500 293 R N 0.711 121.254 120.500 0.072 0.000 2.237 293 R HA 0.305 4.646 4.340 0.002 0.000 0.219 293 R C 0.717 177.131 176.300 0.190 0.000 1.080 293 R CA 0.282 56.449 56.100 0.112 0.000 0.995 293 R CB -0.722 29.602 30.300 0.040 0.000 0.875 293 R HN 0.434 nan 8.270 nan 0.000 0.462 294 L N -1.336 119.948 121.223 0.102 0.000 7.734 294 L HA -0.314 4.027 4.340 0.002 0.000 0.095 294 L C 0.350 177.277 176.870 0.094 0.000 1.227 294 L CA 0.813 55.697 54.840 0.073 0.000 1.430 294 L CB -1.491 40.577 42.059 0.014 0.000 2.866 294 L HN 0.361 nan 8.230 nan 0.000 1.178 295 C N -0.077 119.267 119.300 0.074 0.000 2.601 295 C HA 0.575 5.036 4.460 0.002 0.000 0.409 295 C C 0.864 175.924 174.990 0.116 0.000 1.293 295 C CA -0.288 58.753 59.018 0.039 0.000 2.101 295 C CB 0.314 28.024 27.740 -0.050 0.000 2.639 295 C HN 0.743 nan 8.230 nan 0.000 0.592 296 S N 0.348 116.075 115.700 0.046 0.000 2.646 296 S HA 0.271 4.742 4.470 0.002 0.000 0.276 296 S C 0.673 175.309 174.600 0.060 0.000 1.222 296 S CA 0.087 58.312 58.200 0.041 0.000 1.014 296 S CB 0.526 63.729 63.200 0.006 0.000 0.991 296 S HN 0.989 nan 8.310 nan 0.000 0.533 297 H N 1.001 120.082 119.070 0.018 0.000 2.352 297 H HA -0.110 4.447 4.556 0.002 0.000 0.299 297 H C 1.053 176.405 175.328 0.041 0.000 1.097 297 H CA 2.539 58.611 56.048 0.041 0.000 1.311 297 H CB -0.236 29.554 29.762 0.046 0.000 1.377 297 H HN 0.704 nan 8.280 nan 0.000 0.504 298 D N 0.179 120.640 120.400 0.102 0.000 2.097 298 D HA -0.129 4.512 4.640 0.002 0.000 0.197 298 D C 1.770 178.063 176.300 -0.013 0.000 0.984 298 D CA 1.259 55.296 54.000 0.061 0.000 0.826 298 D CB -0.341 40.521 40.800 0.103 0.000 0.973 298 D HN 0.488 nan 8.370 nan 0.000 0.460 299 D N 0.016 120.408 120.400 -0.014 0.000 2.097 299 D HA -0.087 4.554 4.640 0.002 0.000 0.195 299 D C 2.018 178.296 176.300 -0.038 0.000 0.989 299 D CA 1.195 55.181 54.000 -0.022 0.000 0.827 299 D CB -0.475 40.311 40.800 -0.023 0.000 0.966 299 D HN 0.158 nan 8.370 nan 0.000 0.456 300 T N 0.880 115.384 114.554 -0.083 0.000 2.684 300 T HA -0.229 4.122 4.350 0.002 0.000 0.267 300 T C 1.922 176.607 174.700 -0.025 0.000 1.036 300 T CA 1.556 63.578 62.100 -0.130 0.000 1.148 300 T CB -0.301 68.393 68.868 -0.290 0.000 0.863 300 T HN 0.043 nan 8.240 nan 0.000 0.436 301 Q N 1.129 120.885 119.800 -0.075 0.000 2.061 301 Q HA -0.123 4.218 4.340 0.002 0.000 0.204 301 Q C 2.182 178.251 176.000 0.116 0.000 0.984 301 Q CA 1.722 57.538 55.803 0.022 0.000 0.846 301 Q CB -0.216 28.438 28.738 -0.140 0.000 0.902 301 Q HN 0.288 nan 8.270 nan 0.000 0.421 302 K N -0.153 120.284 120.400 0.062 0.000 2.032 302 K HA -0.092 4.229 4.320 0.002 0.000 0.209 302 K C 1.936 178.604 176.600 0.113 0.000 1.048 302 K CA 1.659 57.991 56.287 0.075 0.000 0.927 302 K CB -0.347 32.173 32.500 0.034 0.000 0.712 302 K HN 0.285 nan 8.250 nan 0.000 0.441 303 I N -0.867 119.765 120.570 0.103 0.000 2.252 303 I HA -0.269 3.902 4.170 0.002 0.000 0.245 303 I C 2.059 178.314 176.117 0.230 0.000 1.102 303 I CA 1.080 62.463 61.300 0.137 0.000 1.385 303 I CB -0.241 37.803 38.000 0.073 0.000 1.064 303 I HN 0.157 nan 8.210 nan 0.000 0.414 304 Y N 1.715 122.081 120.300 0.110 0.000 2.165 304 Y HA -0.333 4.222 4.550 0.008 0.000 0.286 304 Y C 2.581 178.552 175.900 0.120 0.000 1.155 304 Y CA 1.672 59.862 58.100 0.150 0.000 1.164 304 Y CB -0.186 38.431 38.460 0.261 0.000 0.978 304 Y HN 0.132 nan 8.280 nan 0.000 0.513 305 A N -0.309 122.600 122.820 0.148 0.000 1.908 305 A HA -0.294 4.027 4.320 0.002 0.000 0.218 305 A C 2.120 179.707 177.584 0.004 0.000 1.181 305 A CA 1.871 53.934 52.037 0.043 0.000 0.627 305 A CB -1.648 17.416 19.000 0.107 0.000 0.818 305 A HN 0.781 nan 8.150 nan 0.000 0.445 306 Y N 0.461 120.739 120.300 -0.036 0.000 2.145 306 Y HA -0.147 4.402 4.550 -0.002 0.000 0.286 306 Y C 1.894 177.750 175.900 -0.073 0.000 1.145 306 Y CA 1.947 60.023 58.100 -0.041 0.000 1.148 306 Y CB -0.284 38.166 38.460 -0.017 0.000 0.981 306 Y HN 0.196 nan 8.280 nan 0.000 0.507 307 L N -0.114 121.024 121.223 -0.141 0.000 2.265 307 L HA -0.128 4.213 4.340 0.002 0.000 0.215 307 L C 1.259 177.939 176.870 -0.317 0.000 1.117 307 L CA 0.416 55.112 54.840 -0.241 0.000 0.782 307 L CB -0.590 41.435 42.059 -0.057 0.000 0.914 307 L HN 0.110 nan 8.230 nan 0.000 0.441 308 S N 0.000 115.482 115.700 -0.363 0.000 2.498 308 S HA 0.000 4.471 4.470 0.002 0.000 0.327 308 S CA 0.000 57.997 58.200 -0.338 0.000 1.107 308 S CB 0.000 62.946 63.200 -0.424 0.000 0.593 308 S HN 0.000 nan 8.310 nan 0.000 0.517