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 1sgz_1_A DATA FIRST_RESID -3 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYTQGKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AGFPLNQSEV LASVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD CKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVCWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEDVATSQ DDCYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDCGYN 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -3 G C 0.000 174.858 174.900 -0.071 0.000 0.946 -3 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 -2 S N -0.581 114.990 115.700 -0.215 0.000 2.673 -2 S HA 0.606 5.076 4.470 0.000 0.000 0.256 -2 S C -1.553 172.865 174.600 -0.303 0.000 1.141 -2 S CA -0.575 57.551 58.200 -0.123 0.000 1.109 -2 S CB 0.007 63.147 63.200 -0.100 0.000 1.101 -2 S HN 0.599 nan 8.310 nan 0.000 0.471 -1 F N 4.680 124.634 119.950 0.007 0.000 2.532 -1 F HA 0.222 4.749 4.527 -0.000 0.000 0.313 -1 F C 1.645 177.462 175.800 0.029 0.000 1.301 -1 F CA -0.796 57.221 58.000 0.028 0.000 1.154 -1 F CB 0.214 39.243 39.000 0.048 0.000 1.335 -1 F HN 0.484 nan 8.300 nan 0.000 0.542 0 V N -1.487 118.495 119.914 0.114 0.000 2.363 0 V HA -0.334 3.786 4.120 0.000 0.000 0.254 0 V C 2.017 178.167 176.094 0.094 0.000 1.074 0 V CA 2.588 64.937 62.300 0.080 0.000 1.069 0 V CB -0.534 31.309 31.823 0.034 0.000 0.659 0 V HN 0.675 nan 8.190 nan 0.000 0.455 1 E N -0.188 120.081 120.200 0.116 0.000 2.268 1 E HA -0.155 4.195 4.350 0.000 0.000 0.195 1 E C 2.030 178.720 176.600 0.151 0.000 0.995 1 E CA 1.496 57.975 56.400 0.131 0.000 0.836 1 E CB -0.134 29.646 29.700 0.134 0.000 0.763 1 E HN 0.733 nan 8.360 nan 0.000 0.491 2 M N 0.434 120.129 119.600 0.158 0.000 2.509 2 M HA 0.097 4.577 4.480 0.000 0.000 0.250 2 M C 0.275 176.629 176.300 0.089 0.000 1.132 2 M CA -0.119 55.263 55.300 0.137 0.000 1.080 2 M CB 1.077 33.763 32.600 0.144 0.000 1.408 2 M HN -0.153 nan 8.290 nan 0.000 0.484 3 V N 2.590 122.551 119.914 0.079 0.000 2.655 3 V HA -0.073 4.047 4.120 0.000 0.000 0.300 3 V C 0.258 176.353 176.094 0.002 0.000 1.044 3 V CA 0.533 62.857 62.300 0.040 0.000 1.095 3 V CB 0.408 32.250 31.823 0.031 0.000 0.952 3 V HN 0.526 nan 8.190 nan 0.000 0.485 4 D N 2.925 123.317 120.400 -0.014 0.000 2.870 4 D HA -0.161 4.479 4.640 0.000 0.000 0.228 4 D C 0.773 177.029 176.300 -0.073 0.000 1.147 4 D CA 1.202 55.177 54.000 -0.042 0.000 0.757 4 D CB -0.995 39.776 40.800 -0.048 0.000 1.091 4 D HN 0.927 nan 8.370 nan 0.000 0.429 5 N N -0.057 118.615 118.700 -0.047 0.000 2.270 5 N HA 0.038 4.778 4.740 0.000 0.000 0.198 5 N C 0.388 175.869 175.510 -0.047 0.000 1.117 5 N CA 0.073 53.088 53.050 -0.058 0.000 0.845 5 N CB 0.246 38.754 38.487 0.035 0.000 0.980 5 N HN 0.330 nan 8.380 nan 0.000 0.486 6 L N 0.001 121.187 121.223 -0.062 0.000 2.330 6 L HA 0.587 4.927 4.340 0.000 0.000 0.271 6 L C 0.289 177.057 176.870 -0.170 0.000 1.013 6 L CA -0.932 53.849 54.840 -0.098 0.000 0.816 6 L CB 1.745 43.788 42.059 -0.027 0.000 1.287 6 L HN -0.074 nan 8.230 nan 0.000 0.435 7 R N 0.220 120.468 120.500 -0.420 0.000 2.836 7 R HA 0.838 5.178 4.340 0.000 0.000 0.269 7 R C -0.560 175.332 176.300 -0.681 0.000 1.010 7 R CA -0.608 55.188 56.100 -0.506 0.000 0.930 7 R CB 2.314 32.278 30.300 -0.560 0.000 1.218 7 R HN 0.859 nan 8.270 nan 0.000 0.473 8 G N 0.858 109.399 108.800 -0.430 0.000 2.331 8 G HA2 0.008 3.968 3.960 0.000 0.000 0.479 8 G HA3 0.008 3.968 3.960 0.000 0.000 0.479 8 G C -1.756 172.739 174.900 -0.674 0.000 1.262 8 G CA -0.512 44.321 45.100 -0.446 0.000 1.029 8 G HN 0.713 nan 8.290 nan 0.000 0.487 9 K N -2.333 117.528 120.400 -0.899 0.000 2.607 9 K HA 0.693 5.013 4.320 0.000 0.000 0.287 9 K C 1.252 177.545 176.600 -0.511 0.000 0.996 9 K CA 0.098 55.975 56.287 -0.683 0.000 0.876 9 K CB 1.151 33.500 32.500 -0.252 0.000 1.496 9 K HN 1.375 nan 8.250 nan 0.000 0.415 10 S N 0.152 115.810 115.700 -0.071 0.000 2.370 10 S HA -0.163 4.307 4.470 0.000 0.000 0.226 10 S C 1.925 176.546 174.600 0.035 0.000 1.033 10 S CA 1.555 59.819 58.200 0.107 0.000 1.011 10 S CB -1.060 62.229 63.200 0.149 0.000 0.852 10 S HN 0.820 nan 8.310 nan 0.000 0.457 11 G N 0.589 109.390 108.800 0.001 0.000 2.422 11 G HA2 -0.062 3.898 3.960 0.000 0.000 0.218 11 G HA3 -0.062 3.898 3.960 0.000 0.000 0.218 11 G C 1.518 176.426 174.900 0.013 0.000 1.140 11 G CA 0.654 45.760 45.100 0.009 0.000 0.775 11 G HN 0.648 nan 8.290 nan 0.000 0.545 12 Q N -0.795 119.004 119.800 -0.002 0.000 2.317 12 Q HA 0.374 4.715 4.340 0.000 0.000 0.220 12 Q C 0.842 176.963 176.000 0.202 0.000 0.873 12 Q CA 0.276 56.126 55.803 0.079 0.000 0.936 12 Q CB 1.378 30.138 28.738 0.035 0.000 1.105 12 Q HN 0.466 nan 8.270 nan 0.000 0.520 13 G N 0.579 109.392 108.800 0.021 0.000 2.587 13 G HA2 -0.184 3.776 3.960 0.000 0.000 0.686 13 G HA3 -0.184 3.776 3.960 0.000 0.000 0.686 13 G C -1.532 173.273 174.900 -0.157 0.000 1.236 13 G CA -0.996 44.103 45.100 -0.001 0.000 0.820 13 G HN 0.103 nan 8.290 nan 0.000 0.645 14 Y N 0.194 120.489 120.300 -0.008 0.000 2.377 14 Y HA 0.713 5.263 4.550 0.000 0.000 0.339 14 Y C 0.599 176.469 175.900 -0.050 0.000 1.011 14 Y CA -0.326 57.733 58.100 -0.069 0.000 1.093 14 Y CB 1.916 40.319 38.460 -0.095 0.000 1.201 14 Y HN 0.838 nan 8.280 nan 0.000 0.455 15 Y N 0.109 120.446 120.300 0.062 0.000 2.576 15 Y HA 0.839 5.389 4.550 0.000 0.000 0.346 15 Y C -1.791 174.128 175.900 0.032 0.000 1.018 15 Y CA -1.727 56.377 58.100 0.006 0.000 1.050 15 Y CB 0.933 39.423 38.460 0.050 0.000 1.280 15 Y HN 0.435 nan 8.280 nan 0.000 0.474 16 V N 1.507 121.543 119.914 0.204 0.000 2.864 16 V HA 0.422 4.542 4.120 0.000 0.000 0.314 16 V C -0.774 175.433 176.094 0.187 0.000 1.073 16 V CA -0.879 61.498 62.300 0.128 0.000 0.956 16 V CB 1.855 33.692 31.823 0.023 0.000 1.023 16 V HN 0.981 nan 8.190 nan 0.000 0.435 17 E N 4.707 125.014 120.200 0.177 0.000 2.313 17 E HA 0.514 4.864 4.350 0.000 0.000 0.276 17 E C -0.857 175.784 176.600 0.069 0.000 1.031 17 E CA -0.230 56.264 56.400 0.156 0.000 0.857 17 E CB 0.921 30.739 29.700 0.197 0.000 1.040 17 E HN 0.664 nan 8.360 nan 0.000 0.408 18 M N 1.941 121.564 119.600 0.038 0.000 2.618 18 M HA 0.323 4.803 4.480 0.000 0.000 0.281 18 M C -0.835 175.471 176.300 0.009 0.000 1.267 18 M CA -0.925 54.367 55.300 -0.013 0.000 0.845 18 M CB 2.551 35.106 32.600 -0.074 0.000 1.732 18 M HN 0.574 nan 8.290 nan 0.000 0.461 19 T N -0.351 114.205 114.554 0.003 0.000 2.876 19 T HA 0.838 5.188 4.350 0.000 0.000 0.289 19 T C -0.740 173.972 174.700 0.021 0.000 1.014 19 T CA -0.791 61.316 62.100 0.013 0.000 0.986 19 T CB 1.599 70.475 68.868 0.013 0.000 1.021 19 T HN 0.693 nan 8.240 nan 0.000 0.458 20 V N -1.061 118.853 119.914 0.001 0.000 2.789 20 V HA 0.990 5.110 4.120 0.000 0.000 0.311 20 V C 0.450 176.578 176.094 0.056 0.000 1.073 20 V CA 0.077 62.361 62.300 -0.027 0.000 0.921 20 V CB 0.650 32.294 31.823 -0.298 0.000 1.009 20 V HN 2.035 nan 8.190 nan 0.000 0.426 21 G N 2.978 111.850 108.800 0.120 0.000 2.795 21 G HA2 0.109 4.069 3.960 0.000 0.000 0.664 21 G HA3 0.109 4.069 3.960 0.000 0.000 0.664 21 G C -0.396 174.576 174.900 0.121 0.000 1.381 21 G CA -0.278 44.934 45.100 0.187 0.000 0.853 21 G HN 1.809 nan 8.290 nan 0.000 0.545 22 S N 2.508 118.277 115.700 0.115 0.000 2.659 22 S HA 0.711 5.181 4.470 0.000 0.000 0.312 22 S C -2.094 172.544 174.600 0.063 0.000 1.114 22 S CA -0.612 57.633 58.200 0.076 0.000 1.063 22 S CB 2.679 65.921 63.200 0.070 0.000 0.996 22 S HN 0.811 nan 8.310 nan 0.000 0.478 23 P HA 0.298 nan 4.420 nan 0.000 0.272 23 P C -2.924 174.403 177.300 0.044 0.000 1.240 23 P CA -1.708 61.414 63.100 0.037 0.000 0.791 23 P CB -0.799 30.914 31.700 0.022 0.000 0.978 24 P HA 0.052 nan 4.420 nan 0.000 0.261 24 P C -0.498 176.820 177.300 0.030 0.000 1.183 24 P CA 0.778 63.900 63.100 0.036 0.000 0.761 24 P CB 0.058 31.772 31.700 0.023 0.000 0.785 25 Q N 1.734 121.557 119.800 0.039 0.000 2.368 25 Q HA 0.271 4.611 4.340 0.000 0.000 0.263 25 Q C -0.345 175.662 176.000 0.013 0.000 1.009 25 Q CA -0.441 55.378 55.803 0.026 0.000 0.818 25 Q CB 1.047 29.825 28.738 0.066 0.000 1.239 25 Q HN 0.362 nan 8.270 nan 0.000 0.464 26 T N 3.844 118.402 114.554 0.008 0.000 2.851 26 T HA 0.434 4.785 4.350 0.000 0.000 0.298 26 T C -0.122 174.587 174.700 0.014 0.000 0.977 26 T CA 0.002 62.112 62.100 0.017 0.000 1.126 26 T CB 0.265 69.150 68.868 0.028 0.000 0.916 26 T HN 0.342 nan 8.240 nan 0.000 0.529 27 L N 3.127 124.365 121.223 0.025 0.000 2.424 27 L HA 0.457 4.797 4.340 0.000 0.000 0.258 27 L C -0.116 176.784 176.870 0.050 0.000 0.995 27 L CA -1.048 53.807 54.840 0.024 0.000 0.821 27 L CB 2.250 44.318 42.059 0.015 0.000 1.383 27 L HN 0.555 nan 8.230 nan 0.000 0.410 28 N N 2.326 121.041 118.700 0.025 0.000 2.419 28 N HA 0.506 5.246 4.740 0.000 0.000 0.264 28 N C -1.186 174.368 175.510 0.074 0.000 1.031 28 N CA -0.530 52.532 53.050 0.019 0.000 0.951 28 N CB 1.225 39.514 38.487 -0.331 0.000 1.101 28 N HN 0.242 nan 8.380 nan 0.000 0.488 29 I N 3.145 123.800 120.570 0.141 0.000 2.418 29 I HA 0.202 4.372 4.170 0.000 0.000 0.287 29 I C -0.070 176.066 176.117 0.031 0.000 1.008 29 I CA -0.850 60.505 61.300 0.093 0.000 1.104 29 I CB 1.327 39.363 38.000 0.060 0.000 1.264 29 I HN 0.426 nan 8.210 nan 0.000 0.438 30 L N 7.672 128.780 121.223 -0.191 0.000 2.499 30 L HA 0.126 4.466 4.340 0.000 0.000 0.273 30 L C -0.234 176.471 176.870 -0.275 0.000 1.195 30 L CA 0.446 55.019 54.840 -0.444 0.000 0.882 30 L CB 0.674 41.989 42.059 -1.240 0.000 1.133 30 L HN 0.349 nan 8.230 nan 0.000 0.483 31 V N 5.275 125.078 119.914 -0.185 0.000 2.368 31 V HA 0.249 4.369 4.120 0.000 0.000 0.266 31 V C -0.386 175.599 176.094 -0.181 0.000 1.045 31 V CA -0.254 61.938 62.300 -0.180 0.000 0.899 31 V CB 0.853 32.597 31.823 -0.131 0.000 1.006 31 V HN 0.811 nan 8.190 nan 0.000 0.470 32 D N 3.236 123.521 120.400 -0.191 0.000 2.469 32 D HA 0.247 4.887 4.640 0.000 0.000 0.251 32 D C 1.031 177.272 176.300 -0.099 0.000 1.173 32 D CA -0.209 53.711 54.000 -0.133 0.000 0.882 32 D CB 1.906 42.630 40.800 -0.127 0.000 1.129 32 D HN 0.552 nan 8.370 nan 0.000 0.549 33 T N -0.108 114.401 114.554 -0.075 0.000 3.148 33 T HA 0.163 4.513 4.350 0.000 0.000 0.253 33 T C 1.527 176.332 174.700 0.175 0.000 1.134 33 T CA 0.317 62.424 62.100 0.012 0.000 1.051 33 T CB 0.223 68.995 68.868 -0.159 0.000 0.959 33 T HN 0.300 nan 8.240 nan 0.000 0.525 34 G N 0.965 109.832 108.800 0.113 0.000 3.088 34 G HA2 0.419 4.379 3.960 0.000 0.000 0.217 34 G HA3 0.419 4.379 3.960 0.000 0.000 0.217 34 G C 0.367 175.350 174.900 0.139 0.000 1.159 34 G CA 0.143 45.348 45.100 0.174 0.000 0.760 34 G HN 0.756 nan 8.290 nan 0.000 0.550 35 S N -1.967 113.766 115.700 0.054 0.000 2.720 35 S HA 0.660 5.130 4.470 0.000 0.000 0.287 35 S C -0.068 174.532 174.600 -0.000 0.000 1.168 35 S CA -0.336 57.880 58.200 0.025 0.000 0.832 35 S CB 1.871 65.122 63.200 0.085 0.000 1.166 35 S HN -0.074 nan 8.310 nan 0.000 0.493 36 S N 0.098 115.813 115.700 0.025 0.000 2.900 36 S HA 0.382 4.852 4.470 0.000 0.000 0.253 36 S C -0.579 174.089 174.600 0.113 0.000 1.029 36 S CA -0.460 57.763 58.200 0.039 0.000 1.096 36 S CB -0.382 62.822 63.200 0.007 0.000 1.067 36 S HN 0.676 nan 8.310 nan 0.000 0.610 37 N N 1.209 120.007 118.700 0.164 0.000 2.405 37 N HA 0.458 5.198 4.740 0.000 0.000 0.299 37 N C -1.309 174.350 175.510 0.250 0.000 1.075 37 N CA -0.469 52.720 53.050 0.231 0.000 0.884 37 N CB 1.085 39.773 38.487 0.335 0.000 1.194 37 N HN 0.291 nan 8.380 nan 0.000 0.491 38 F N 2.065 122.054 119.950 0.066 0.000 2.390 38 F HA 0.639 5.166 4.527 0.000 0.000 0.361 38 F C -0.474 175.296 175.800 -0.049 0.000 1.124 38 F CA -0.707 57.286 58.000 -0.011 0.000 1.149 38 F CB 0.311 39.323 39.000 0.020 0.000 1.160 38 F HN 0.436 nan 8.300 nan 0.000 0.501 39 A N 6.281 128.975 122.820 -0.209 0.000 2.422 39 A HA 0.717 5.037 4.320 0.000 0.000 0.302 39 A C -1.411 175.941 177.584 -0.386 0.000 1.041 39 A CA -0.547 51.203 52.037 -0.478 0.000 0.708 39 A CB 1.668 20.103 19.000 -0.941 0.000 1.257 39 A HN 0.895 nan 8.150 nan 0.000 0.414 40 V N -0.173 119.545 119.914 -0.326 0.000 2.876 40 V HA 0.930 5.050 4.120 0.000 0.000 0.312 40 V C 0.396 176.539 176.094 0.083 0.000 1.085 40 V CA -0.235 62.005 62.300 -0.100 0.000 0.945 40 V CB 1.292 32.974 31.823 -0.236 0.000 1.017 40 V HN 1.686 nan 8.190 nan 0.000 0.428 41 G N 1.766 110.683 108.800 0.195 0.000 2.305 41 G HA2 0.502 4.462 3.960 0.000 0.000 0.243 41 G HA3 0.502 4.462 3.960 0.000 0.000 0.243 41 G C 0.537 175.526 174.900 0.148 0.000 1.288 41 G CA 0.177 45.359 45.100 0.136 0.000 0.901 41 G HN 1.976 nan 8.290 nan 0.000 0.516 42 A N 1.389 124.275 122.820 0.109 0.000 2.609 42 A HA 0.781 5.101 4.320 0.000 0.000 0.286 42 A C 0.699 178.234 177.584 -0.082 0.000 1.138 42 A CA 0.734 52.839 52.037 0.113 0.000 0.960 42 A CB 0.142 19.191 19.000 0.082 0.000 1.208 42 A HN 1.876 nan 8.150 nan 0.000 0.541 43 A N 0.461 123.064 122.820 -0.362 0.000 2.594 43 A HA 0.766 5.086 4.320 0.000 0.000 0.295 43 A C -3.261 173.740 177.584 -0.972 0.000 1.071 43 A CA -1.475 50.160 52.037 -0.670 0.000 0.685 43 A CB 0.921 19.762 19.000 -0.266 0.000 1.285 43 A HN 0.027 nan 8.150 nan 0.000 0.405 44 P HA 0.189 nan 4.420 nan 0.000 0.267 44 P C -0.909 176.254 177.300 -0.228 0.000 1.200 44 P CA 0.679 63.435 63.100 -0.572 0.000 0.772 44 P CB 0.340 31.871 31.700 -0.281 0.000 0.855 45 H N 2.378 121.305 119.070 -0.239 0.000 3.046 45 H HA 0.224 4.780 4.556 0.000 0.000 0.363 45 H C -2.216 172.997 175.328 -0.192 0.000 1.203 45 H CA -1.624 54.304 56.048 -0.200 0.000 1.169 45 H CB 1.885 31.529 29.762 -0.197 0.000 1.851 45 H HN 0.046 nan 8.280 nan 0.000 0.546 46 P HA -0.061 nan 4.420 nan 0.000 0.217 46 P C 0.718 178.019 177.300 0.001 0.000 1.148 46 P CA 1.430 64.306 63.100 -0.372 0.000 0.828 46 P CB 0.000 31.209 31.700 -0.819 0.000 0.783 47 F N -1.967 118.243 119.950 0.434 0.000 2.641 47 F HA 0.236 4.763 4.527 0.000 0.000 0.302 47 F C 0.671 176.423 175.800 -0.080 0.000 1.098 47 F CA -0.613 57.469 58.000 0.137 0.000 1.318 47 F CB 0.247 39.316 39.000 0.115 0.000 1.035 47 F HN -0.236 nan 8.300 nan 0.000 0.551 48 L N 0.064 121.335 121.223 0.080 0.000 2.325 48 L HA 0.268 4.608 4.340 0.000 0.000 0.281 48 L C 0.972 177.869 176.870 0.046 0.000 1.004 48 L CA -0.661 54.125 54.840 -0.090 0.000 0.823 48 L CB 1.327 43.237 42.059 -0.247 0.000 1.236 48 L HN 0.019 nan 8.230 nan 0.000 0.415 49 H N 4.285 123.326 119.070 -0.048 0.000 2.470 49 H HA 0.110 4.666 4.556 0.000 0.000 0.289 49 H C 0.282 175.599 175.328 -0.019 0.000 1.033 49 H CA 0.787 56.822 56.048 -0.022 0.000 1.331 49 H CB 0.432 30.168 29.762 -0.043 0.000 1.414 49 H HN 0.596 nan 8.280 nan 0.000 0.545 50 R N -1.306 119.126 120.500 -0.114 0.000 2.752 50 R HA 0.363 4.703 4.340 0.000 0.000 0.271 50 R C -1.714 174.555 176.300 -0.052 0.000 1.026 50 R CA -0.992 54.983 56.100 -0.208 0.000 0.901 50 R CB 1.442 31.596 30.300 -0.244 0.000 1.243 50 R HN 0.161 nan 8.270 nan 0.000 0.463 51 Y N -2.342 117.898 120.300 -0.100 0.000 2.689 51 Y HA 0.459 5.009 4.550 0.000 0.000 0.333 51 Y C -1.638 174.277 175.900 0.025 0.000 1.208 51 Y CA -1.697 56.366 58.100 -0.062 0.000 1.055 51 Y CB 0.589 38.993 38.460 -0.093 0.000 1.304 51 Y HN 0.580 nan 8.280 nan 0.000 0.455 52 Y N 2.971 123.312 120.300 0.067 0.000 2.537 52 Y HA 0.291 4.841 4.550 0.000 0.000 0.339 52 Y C -0.445 175.478 175.900 0.038 0.000 1.066 52 Y CA -0.589 57.506 58.100 -0.007 0.000 1.357 52 Y CB 0.688 39.130 38.460 -0.029 0.000 1.175 52 Y HN 0.677 nan 8.280 nan 0.000 0.525 53 Q N 7.367 127.079 119.800 -0.146 0.000 2.509 53 Q HA 0.260 4.600 4.340 0.000 0.000 0.236 53 Q C 0.962 176.667 176.000 -0.493 0.000 1.073 53 Q CA -0.429 55.221 55.803 -0.255 0.000 0.867 53 Q CB 0.922 29.563 28.738 -0.162 0.000 1.181 53 Q HN 0.802 nan 8.270 nan 0.000 0.526 54 R N 1.137 121.128 120.500 -0.848 0.000 2.105 54 R HA -0.227 4.113 4.340 0.000 0.000 0.239 54 R C 2.113 178.110 176.300 -0.505 0.000 1.135 54 R CA 1.727 57.233 56.100 -0.990 0.000 0.967 54 R CB 0.004 29.448 30.300 -1.427 0.000 0.861 54 R HN 0.624 nan 8.270 nan 0.000 0.442 55 Q N 0.960 120.561 119.800 -0.332 0.000 2.364 55 Q HA -0.129 4.212 4.340 0.000 0.000 0.209 55 Q C 1.362 177.307 176.000 -0.092 0.000 0.977 55 Q CA 1.262 56.971 55.803 -0.157 0.000 0.885 55 Q CB 0.039 28.710 28.738 -0.112 0.000 0.941 55 Q HN 0.434 nan 8.270 nan 0.000 0.464 56 L N 0.813 121.971 121.223 -0.108 0.000 2.640 56 L HA 0.267 4.607 4.340 0.000 0.000 0.230 56 L C 0.730 177.596 176.870 -0.006 0.000 1.123 56 L CA -0.270 54.540 54.840 -0.050 0.000 0.900 56 L CB 0.674 42.699 42.059 -0.057 0.000 1.146 56 L HN 0.020 nan 8.230 nan 0.000 0.484 57 S N -0.376 115.329 115.700 0.008 0.000 2.433 57 S HA 0.189 4.659 4.470 0.000 0.000 0.310 57 S C 1.188 175.861 174.600 0.121 0.000 1.097 57 S CA -0.471 57.785 58.200 0.094 0.000 1.103 57 S CB 1.350 64.660 63.200 0.183 0.000 0.992 57 S HN 0.304 nan 8.310 nan 0.000 0.469 58 S N 2.926 118.684 115.700 0.097 0.000 2.515 58 S HA -0.065 4.406 4.470 0.000 0.000 0.231 58 S C 1.332 175.992 174.600 0.099 0.000 0.987 58 S CA 0.973 59.225 58.200 0.087 0.000 0.936 58 S CB -0.613 62.622 63.200 0.058 0.000 0.766 58 S HN 0.858 nan 8.310 nan 0.000 0.528 59 T N -2.405 112.225 114.554 0.126 0.000 3.054 59 T HA 0.240 4.590 4.350 0.000 0.000 0.255 59 T C 0.171 174.954 174.700 0.138 0.000 1.035 59 T CA -0.655 61.511 62.100 0.109 0.000 0.941 59 T CB -0.686 68.240 68.868 0.096 0.000 1.026 59 T HN 0.407 nan 8.240 nan 0.000 0.533 60 Y N 3.331 123.682 120.300 0.084 0.000 2.620 60 Y HA 0.392 4.942 4.550 0.000 0.000 0.330 60 Y C 0.085 176.028 175.900 0.071 0.000 1.186 60 Y CA -1.032 57.129 58.100 0.102 0.000 1.467 60 Y CB 0.362 38.864 38.460 0.070 0.000 1.262 60 Y HN 0.063 nan 8.280 nan 0.000 0.550 61 R N 4.752 124.789 120.500 -0.772 0.000 2.534 61 R HA 0.190 4.530 4.340 0.000 0.000 0.301 61 R C -1.449 174.325 176.300 -0.876 0.000 0.961 61 R CA -1.058 54.635 56.100 -0.678 0.000 0.871 61 R CB 1.248 31.397 30.300 -0.253 0.000 1.170 61 R HN 0.650 nan 8.270 nan 0.000 0.446 62 D N 3.354 123.363 120.400 -0.652 0.000 2.295 62 D HA 0.096 4.736 4.640 0.000 0.000 0.248 62 D C 0.549 176.793 176.300 -0.093 0.000 1.154 62 D CA -0.192 53.654 54.000 -0.257 0.000 0.857 62 D CB 1.202 41.974 40.800 -0.047 0.000 1.117 62 D HN 0.472 nan 8.370 nan 0.000 0.468 63 L N 3.577 124.793 121.223 -0.012 0.000 2.592 63 L HA 0.203 4.543 4.340 0.000 0.000 0.227 63 L C 0.804 177.692 176.870 0.031 0.000 1.127 63 L CA -0.149 54.698 54.840 0.012 0.000 0.884 63 L CB -0.175 41.907 42.059 0.038 0.000 1.065 63 L HN 0.430 nan 8.230 nan 0.000 0.457 64 R N 1.043 121.569 120.500 0.043 0.000 3.251 64 R HA -0.211 4.129 4.340 0.000 0.000 0.249 64 R C -0.107 176.222 176.300 0.047 0.000 0.949 64 R CA 0.664 56.792 56.100 0.046 0.000 0.645 64 R CB -1.502 28.815 30.300 0.029 0.000 1.065 64 R HN 0.280 nan 8.270 nan 0.000 0.452 65 K N -0.278 120.159 120.400 0.063 0.000 2.557 65 K HA 0.478 4.798 4.320 0.000 0.000 0.257 65 K C -0.344 176.303 176.600 0.077 0.000 0.933 65 K CA -0.182 56.141 56.287 0.060 0.000 0.820 65 K CB 1.854 34.388 32.500 0.056 0.000 1.330 65 K HN 0.163 nan 8.250 nan 0.000 0.432 66 G N 1.112 109.952 108.800 0.066 0.000 2.462 66 G HA2 0.616 4.576 3.960 0.000 0.000 0.319 66 G HA3 0.616 4.576 3.960 0.000 0.000 0.319 66 G C -1.382 173.567 174.900 0.082 0.000 1.171 66 G CA -0.565 44.582 45.100 0.078 0.000 0.920 66 G HN 0.406 nan 8.290 nan 0.000 0.499 67 V N 0.558 120.531 119.914 0.099 0.000 2.808 67 V HA 0.682 4.802 4.120 0.000 0.000 0.308 67 V C -2.071 174.018 176.094 -0.009 0.000 1.099 67 V CA -0.950 61.384 62.300 0.057 0.000 0.920 67 V CB 1.821 33.703 31.823 0.100 0.000 1.014 67 V HN 0.802 nan 8.190 nan 0.000 0.425 68 Y N 5.583 125.732 120.300 -0.252 0.000 2.350 68 Y HA 0.778 5.328 4.550 0.000 0.000 0.338 68 Y C -1.092 174.498 175.900 -0.516 0.000 0.961 68 Y CA -0.885 56.997 58.100 -0.364 0.000 1.100 68 Y CB 2.135 40.467 38.460 -0.213 0.000 1.179 68 Y HN 0.439 nan 8.280 nan 0.000 0.454 69 V N 9.451 128.589 119.914 -1.294 0.000 2.357 69 V HA 0.436 4.556 4.120 0.000 0.000 0.281 69 V C -2.495 172.927 176.094 -1.120 0.000 1.015 69 V CA -1.468 60.113 62.300 -1.198 0.000 0.827 69 V CB 1.411 32.390 31.823 -1.405 0.000 1.018 69 V HN 0.668 nan 8.190 nan 0.000 0.432 70 P HA 0.640 nan 4.420 nan 0.000 0.290 70 P C -1.829 175.263 177.300 -0.348 0.000 1.283 70 P CA -0.461 62.197 63.100 -0.736 0.000 0.869 70 P CB 2.081 33.418 31.700 -0.605 0.000 1.100 71 Y N -2.835 117.375 120.300 -0.149 0.000 2.655 71 Y HA 0.416 4.966 4.550 0.000 0.000 0.336 71 Y C 1.672 177.563 175.900 -0.014 0.000 1.154 71 Y CA -0.605 57.461 58.100 -0.057 0.000 1.055 71 Y CB -0.673 37.784 38.460 -0.005 0.000 1.295 71 Y HN 0.430 nan 8.280 nan 0.000 0.465 72 T N -1.777 112.933 114.554 0.260 0.000 2.515 72 T HA -0.388 3.962 4.350 0.000 0.000 0.246 72 T C 0.725 175.522 174.700 0.163 0.000 1.268 72 T CA 2.284 64.484 62.100 0.167 0.000 1.136 72 T CB -0.535 68.419 68.868 0.143 0.000 0.847 72 T HN 0.773 nan 8.240 nan 0.000 0.442 73 Q N 1.988 121.969 119.800 0.302 0.000 2.788 73 Q HA 0.496 4.836 4.340 0.000 0.000 0.261 73 Q C 0.083 176.237 176.000 0.257 0.000 1.029 73 Q CA 0.066 55.999 55.803 0.216 0.000 0.848 73 Q CB 0.201 29.051 28.738 0.187 0.000 1.185 73 Q HN 0.911 nan 8.270 nan 0.000 0.482 74 G N 1.773 110.528 108.800 -0.076 0.000 2.280 74 G HA2 0.103 4.063 3.960 0.000 0.000 0.277 74 G HA3 0.103 4.063 3.960 0.000 0.000 0.277 74 G C -1.789 172.503 174.900 -1.013 0.000 1.288 74 G CA -0.298 44.653 45.100 -0.249 0.000 1.075 74 G HN 0.577 nan 8.290 nan 0.000 0.480 75 K N -1.829 118.091 120.400 -0.802 0.000 3.342 75 K HA 0.558 4.878 4.320 0.000 0.000 0.345 75 K C -1.258 175.218 176.600 -0.208 0.000 1.095 75 K CA -0.211 55.587 56.287 -0.814 0.000 0.829 75 K CB -0.204 31.873 32.500 -0.706 0.000 1.471 75 K HN 2.176 nan 8.250 nan 0.000 0.428 76 W N 0.513 121.587 121.300 -0.375 0.000 3.083 76 W HA 0.803 5.463 4.660 0.000 0.000 0.333 76 W C -1.470 174.949 176.519 -0.167 0.000 1.217 76 W CA -0.525 56.628 57.345 -0.320 0.000 1.170 76 W CB 1.526 30.560 29.460 -0.710 0.000 1.437 76 W HN 0.951 nan 8.180 nan 0.000 0.557 77 E N 1.404 121.772 120.200 0.280 0.000 2.390 77 E HA 0.790 5.140 4.350 0.000 0.000 0.277 77 E C -0.842 175.982 176.600 0.373 0.000 0.939 77 E CA -0.864 55.667 56.400 0.219 0.000 0.769 77 E CB 2.395 32.222 29.700 0.211 0.000 1.251 77 E HN 0.772 nan 8.360 nan 0.000 0.450 78 G N 0.965 109.966 108.800 0.335 0.000 2.570 78 G HA2 0.402 4.362 3.960 0.000 0.000 0.310 78 G HA3 0.402 4.362 3.960 0.000 0.000 0.310 78 G C -1.572 173.455 174.900 0.211 0.000 1.266 78 G CA -0.792 44.477 45.100 0.283 0.000 0.825 78 G HN 0.475 nan 8.290 nan 0.000 0.483 79 E N 0.043 120.354 120.200 0.185 0.000 2.187 79 E HA 0.485 4.835 4.350 0.000 0.000 0.268 79 E C -0.554 176.157 176.600 0.185 0.000 0.896 79 E CA -0.546 55.950 56.400 0.160 0.000 0.766 79 E CB 2.589 32.367 29.700 0.131 0.000 1.142 79 E HN 0.290 nan 8.360 nan 0.000 0.408 80 L N 2.285 123.610 121.223 0.169 0.000 2.397 80 L HA 0.613 4.953 4.340 0.000 0.000 0.271 80 L C 0.709 177.684 176.870 0.175 0.000 1.148 80 L CA -0.031 54.909 54.840 0.167 0.000 0.825 80 L CB 0.750 42.890 42.059 0.134 0.000 1.117 80 L HN 0.706 nan 8.230 nan 0.000 0.456 81 G N 0.721 109.636 108.800 0.191 0.000 2.619 81 G HA2 0.614 4.574 3.960 0.000 0.000 0.305 81 G HA3 0.614 4.574 3.960 0.000 0.000 0.305 81 G C -1.230 173.756 174.900 0.144 0.000 1.330 81 G CA -0.076 45.118 45.100 0.157 0.000 0.789 81 G HN 0.586 nan 8.290 nan 0.000 0.487 82 T N -2.140 112.462 114.554 0.080 0.000 2.896 82 T HA 0.776 5.126 4.350 0.000 0.000 0.297 82 T C -1.561 173.233 174.700 0.156 0.000 1.108 82 T CA -0.602 61.568 62.100 0.116 0.000 1.004 82 T CB 2.953 71.859 68.868 0.063 0.000 1.159 82 T HN 0.661 nan 8.240 nan 0.000 0.499 83 D N -0.289 120.218 120.400 0.179 0.000 2.692 83 D HA 0.334 4.974 4.640 0.000 0.000 0.290 83 D C -1.027 175.366 176.300 0.156 0.000 1.281 83 D CA -0.642 53.475 54.000 0.195 0.000 0.804 83 D CB 1.743 42.720 40.800 0.295 0.000 1.331 83 D HN 0.697 nan 8.370 nan 0.000 0.432 84 L N 1.035 122.339 121.223 0.136 0.000 2.331 84 L HA 0.503 4.843 4.340 0.000 0.000 0.278 84 L C -0.160 176.784 176.870 0.123 0.000 1.106 84 L CA -0.532 54.375 54.840 0.110 0.000 0.824 84 L CB 1.080 43.189 42.059 0.084 0.000 1.142 84 L HN 0.074 nan 8.230 nan 0.000 0.443 85 V N 2.111 122.110 119.914 0.142 0.000 2.789 85 V HA 0.588 4.708 4.120 0.000 0.000 0.311 85 V C -0.266 175.898 176.094 0.118 0.000 1.073 85 V CA -0.441 61.950 62.300 0.153 0.000 0.921 85 V CB 2.150 34.134 31.823 0.269 0.000 1.009 85 V HN 0.848 nan 8.190 nan 0.000 0.426 86 S N 3.227 118.964 115.700 0.062 0.000 2.627 86 S HA 0.758 5.228 4.470 0.000 0.000 0.283 86 S C -0.927 173.672 174.600 -0.003 0.000 1.127 86 S CA -0.583 57.641 58.200 0.039 0.000 0.863 86 S CB 2.020 65.231 63.200 0.019 0.000 1.121 86 S HN 0.562 nan 8.310 nan 0.000 0.479 87 I N 2.347 122.916 120.570 -0.003 0.000 2.521 87 I HA 0.275 4.445 4.170 0.000 0.000 0.277 87 I C -2.146 173.949 176.117 -0.037 0.000 1.054 87 I CA -2.117 59.171 61.300 -0.021 0.000 1.117 87 I CB 1.939 39.936 38.000 -0.005 0.000 1.217 87 I HN 0.371 nan 8.210 nan 0.000 0.469 88 P HA -0.200 nan 4.420 nan 0.000 0.218 88 P C 0.513 177.575 177.300 -0.397 0.000 1.154 88 P CA 1.648 64.591 63.100 -0.262 0.000 0.872 88 P CB 0.038 31.545 31.700 -0.322 0.000 0.790 89 H N -1.437 117.652 119.070 0.033 0.000 2.476 89 H HA 0.531 5.087 4.556 0.000 0.000 0.256 89 H C 0.906 176.261 175.328 0.044 0.000 1.321 89 H CA 0.001 56.072 56.048 0.039 0.000 1.056 89 H CB 0.020 29.803 29.762 0.035 0.000 1.643 89 H HN 0.112 nan 8.280 nan 0.000 0.541 90 G N 0.930 109.783 108.800 0.087 0.000 3.135 90 G HA2 0.330 4.290 3.960 0.000 0.000 0.278 90 G HA3 0.330 4.290 3.960 0.000 0.000 0.278 90 G C -2.753 172.195 174.900 0.080 0.000 1.302 90 G CA -1.394 43.758 45.100 0.086 0.000 0.880 90 G HN -0.081 nan 8.290 nan 0.000 0.574 91 P HA 0.072 nan 4.420 nan 0.000 0.271 91 P C -0.655 176.673 177.300 0.046 0.000 1.218 91 P CA -0.344 62.802 63.100 0.076 0.000 0.780 91 P CB 0.816 32.557 31.700 0.068 0.000 0.901 92 N N 2.334 121.060 118.700 0.043 0.000 2.819 92 N HA 0.164 4.904 4.740 0.000 0.000 0.284 92 N C -0.591 174.931 175.510 0.019 0.000 1.196 92 N CA 0.031 53.096 53.050 0.025 0.000 1.114 92 N CB -0.693 37.808 38.487 0.024 0.000 1.437 92 N HN 0.218 nan 8.380 nan 0.000 0.518 93 V N -0.844 119.077 119.914 0.012 0.000 3.114 93 V HA 0.664 4.784 4.120 0.000 0.000 0.308 93 V C -0.214 175.882 176.094 0.004 0.000 1.168 93 V CA -0.771 61.529 62.300 0.001 0.000 1.015 93 V CB 1.863 33.673 31.823 -0.020 0.000 1.050 93 V HN 0.121 nan 8.190 nan 0.000 0.433 94 T N 2.510 117.063 114.554 -0.001 0.000 2.841 94 T HA 0.748 5.098 4.350 0.000 0.000 0.285 94 T C -0.448 174.249 174.700 -0.005 0.000 0.991 94 T CA -0.287 61.822 62.100 0.013 0.000 0.966 94 T CB 1.370 70.250 68.868 0.019 0.000 0.962 94 T HN 1.544 nan 8.240 nan 0.000 0.438 95 V N 1.653 121.571 119.914 0.007 0.000 2.864 95 V HA 0.758 4.878 4.120 0.000 0.000 0.314 95 V C -0.406 175.703 176.094 0.025 0.000 1.073 95 V CA -1.505 60.773 62.300 -0.035 0.000 0.956 95 V CB 1.954 33.679 31.823 -0.162 0.000 1.023 95 V HN 0.827 nan 8.190 nan 0.000 0.435 96 R N 2.166 122.668 120.500 0.004 0.000 2.229 96 R HA 0.813 5.153 4.340 0.000 0.000 0.328 96 R C -0.372 175.959 176.300 0.051 0.000 1.009 96 R CA 0.280 56.408 56.100 0.047 0.000 0.864 96 R CB 1.031 31.347 30.300 0.027 0.000 1.085 96 R HN 1.275 nan 8.270 nan 0.000 0.453 97 A N 3.932 126.836 122.820 0.140 0.000 2.469 97 A HA 0.449 4.769 4.320 0.000 0.000 0.299 97 A C -1.122 176.603 177.584 0.236 0.000 1.098 97 A CA -1.094 51.056 52.037 0.188 0.000 0.737 97 A CB 1.346 20.559 19.000 0.354 0.000 1.312 97 A HN 0.775 nan 8.150 nan 0.000 0.414 98 N N 0.339 119.176 118.700 0.227 0.000 2.492 98 N HA 0.392 5.132 4.740 0.000 0.000 0.260 98 N C -0.855 174.815 175.510 0.267 0.000 1.215 98 N CA 0.639 53.814 53.050 0.209 0.000 0.923 98 N CB 0.555 39.149 38.487 0.179 0.000 1.092 98 N HN 0.517 nan 8.380 nan 0.000 0.448 99 I N 0.682 121.345 120.570 0.154 0.000 2.534 99 I HA 0.317 4.487 4.170 0.000 0.000 0.288 99 I C -0.462 175.674 176.117 0.031 0.000 1.077 99 I CA -1.008 60.272 61.300 -0.034 0.000 1.051 99 I CB 1.974 39.898 38.000 -0.127 0.000 1.234 99 I HN 0.368 nan 8.210 nan 0.000 0.425 100 A N 5.019 127.813 122.820 -0.044 0.000 2.260 100 A HA 0.774 5.094 4.320 0.000 0.000 0.312 100 A C 0.189 177.772 177.584 -0.001 0.000 1.321 100 A CA -0.444 51.635 52.037 0.069 0.000 0.928 100 A CB 0.578 19.675 19.000 0.161 0.000 1.158 100 A HN 0.798 nan 8.150 nan 0.000 0.542 101 A N 3.972 126.865 122.820 0.121 0.000 2.343 101 A HA 0.530 4.850 4.320 0.000 0.000 0.305 101 A C 0.107 177.766 177.584 0.125 0.000 1.308 101 A CA -0.311 51.809 52.037 0.138 0.000 0.949 101 A CB -0.444 18.645 19.000 0.149 0.000 1.148 101 A HN 0.774 nan 8.150 nan 0.000 0.545 102 I N 3.706 124.332 120.570 0.093 0.000 2.505 102 I HA 0.013 4.183 4.170 0.000 0.000 0.287 102 I C 1.672 177.894 176.117 0.175 0.000 1.104 102 I CA 0.294 61.693 61.300 0.165 0.000 1.387 102 I CB 0.864 38.948 38.000 0.140 0.000 1.404 102 I HN 0.869 nan 8.210 nan 0.000 0.528 103 T N 1.689 116.348 114.554 0.175 0.000 3.039 103 T HA 0.204 4.554 4.350 0.000 0.000 0.250 103 T C 0.619 175.396 174.700 0.128 0.000 1.052 103 T CA 0.175 62.342 62.100 0.112 0.000 1.125 103 T CB 0.391 69.311 68.868 0.086 0.000 0.908 103 T HN 0.429 nan 8.240 nan 0.000 0.473 104 E N 1.294 121.600 120.200 0.178 0.000 2.331 104 E HA 0.592 4.942 4.350 0.000 0.000 0.275 104 E C -1.264 175.470 176.600 0.225 0.000 0.895 104 E CA -0.493 56.011 56.400 0.174 0.000 0.753 104 E CB 2.438 32.208 29.700 0.117 0.000 1.216 104 E HN 0.465 nan 8.360 nan 0.000 0.434 105 S N 0.754 116.600 115.700 0.244 0.000 2.570 105 S HA 0.627 5.097 4.470 0.000 0.000 0.270 105 S C -1.484 173.258 174.600 0.237 0.000 1.149 105 S CA -0.978 57.368 58.200 0.243 0.000 0.837 105 S CB 2.458 65.820 63.200 0.271 0.000 1.124 105 S HN 0.348 nan 8.310 nan 0.000 0.465 106 D N 0.403 120.924 120.400 0.201 0.000 2.686 106 D HA 0.414 5.054 4.640 0.000 0.000 0.249 106 D C -0.779 175.669 176.300 0.247 0.000 1.260 106 D CA -0.419 53.693 54.000 0.187 0.000 0.910 106 D CB 0.865 41.720 40.800 0.092 0.000 1.323 106 D HN 0.717 nan 8.370 nan 0.000 0.561 107 K N 2.255 122.831 120.400 0.294 0.000 3.071 107 K HA -0.249 4.072 4.320 0.000 0.000 0.265 107 K C -0.007 176.838 176.600 0.410 0.000 1.060 107 K CA 0.523 57.000 56.287 0.316 0.000 0.767 107 K CB -1.277 31.386 32.500 0.272 0.000 1.241 107 K HN 0.435 nan 8.250 nan 0.000 0.486 108 F N 0.145 120.196 119.950 0.170 0.000 2.390 108 F HA 0.269 4.796 4.527 0.000 0.000 0.281 108 F C 0.565 176.265 175.800 -0.167 0.000 1.016 108 F CA -0.016 58.013 58.000 0.049 0.000 1.286 108 F CB 0.384 39.303 39.000 -0.134 0.000 1.134 108 F HN -0.043 nan 8.300 nan 0.000 0.597 109 F N 3.071 122.979 119.950 -0.069 0.000 2.467 109 F HA 0.259 4.786 4.527 0.000 0.000 0.362 109 F C 0.077 175.751 175.800 -0.210 0.000 1.090 109 F CA -0.626 57.109 58.000 -0.442 0.000 1.202 109 F CB 0.340 39.038 39.000 -0.504 0.000 1.113 109 F HN -0.241 nan 8.300 nan 0.000 0.541 110 I N 2.864 123.226 120.570 -0.347 0.000 2.392 110 I HA 0.097 4.267 4.170 0.000 0.000 0.295 110 I C 0.272 176.010 176.117 -0.631 0.000 0.985 110 I CA -0.853 60.226 61.300 -0.368 0.000 1.221 110 I CB 1.111 38.921 38.000 -0.316 0.000 1.366 110 I HN 0.640 nan 8.210 nan 0.000 0.467 111 N N 3.426 121.454 118.700 -1.121 0.000 2.412 111 N HA 0.017 4.757 4.740 0.000 0.000 0.258 111 N C 1.225 176.413 175.510 -0.536 0.000 1.236 111 N CA 1.038 53.341 53.050 -1.245 0.000 0.882 111 N CB 0.509 38.259 38.487 -1.229 0.000 1.066 111 N HN 0.940 nan 8.380 nan 0.000 0.465 112 G N 1.571 110.158 108.800 -0.356 0.000 2.220 112 G HA2 -0.401 3.560 3.960 0.000 0.000 0.269 112 G HA3 -0.401 3.560 3.960 0.000 0.000 0.269 112 G C 1.066 175.839 174.900 -0.212 0.000 0.977 112 G CA 0.985 45.952 45.100 -0.222 0.000 0.634 112 G HN 0.811 nan 8.290 nan 0.000 0.539 113 S N 0.340 115.851 115.700 -0.314 0.000 2.382 113 S HA -0.130 4.340 4.470 0.000 0.000 0.228 113 S C 1.669 176.125 174.600 -0.239 0.000 1.027 113 S CA 1.682 59.703 58.200 -0.299 0.000 0.991 113 S CB -0.267 62.550 63.200 -0.638 0.000 0.823 113 S HN 1.290 nan 8.310 nan 0.000 0.469 114 N N -0.115 118.370 118.700 -0.358 0.000 2.984 114 N HA -0.104 4.636 4.740 0.000 0.000 0.227 114 N C -0.248 174.954 175.510 -0.515 0.000 0.903 114 N CA 1.574 54.418 53.050 -0.343 0.000 0.995 114 N CB -2.009 36.357 38.487 -0.202 0.000 1.065 114 N HN 0.879 nan 8.380 nan 0.000 0.585 115 W N 1.164 122.182 121.300 -0.470 0.000 2.449 115 W HA 0.612 5.272 4.660 0.000 0.000 0.331 115 W C 0.412 176.811 176.519 -0.199 0.000 1.119 115 W CA -0.401 56.673 57.345 -0.452 0.000 1.240 115 W CB 0.270 29.555 29.460 -0.291 0.000 1.251 115 W HN -0.075 nan 8.180 nan 0.000 0.576 116 E N 1.205 121.513 120.200 0.179 0.000 2.562 116 E HA 0.343 4.693 4.350 0.000 0.000 0.214 116 E C 0.616 177.399 176.600 0.305 0.000 0.979 116 E CA -0.078 56.368 56.400 0.077 0.000 1.002 116 E CB 1.310 30.981 29.700 -0.049 0.000 1.048 116 E HN 0.625 nan 8.360 nan 0.000 0.488 117 G N 0.467 109.542 108.800 0.460 0.000 2.606 117 G HA2 0.593 4.554 3.960 0.000 0.000 0.300 117 G HA3 0.593 4.554 3.960 0.000 0.000 0.300 117 G C -1.875 173.136 174.900 0.184 0.000 1.360 117 G CA -0.682 44.613 45.100 0.325 0.000 0.783 117 G HN 0.067 nan 8.290 nan 0.000 0.484 118 I N -0.308 120.304 120.570 0.071 0.000 2.619 118 I HA 0.644 4.814 4.170 0.000 0.000 0.292 118 I C -1.648 174.508 176.117 0.065 0.000 1.100 118 I CA -1.191 60.069 61.300 -0.068 0.000 1.043 118 I CB 2.086 40.055 38.000 -0.052 0.000 1.239 118 I HN 0.456 nan 8.210 nan 0.000 0.420 119 L N 7.890 129.087 121.223 -0.045 0.000 2.297 119 L HA 0.603 4.943 4.340 0.000 0.000 0.277 119 L C 0.096 176.910 176.870 -0.093 0.000 1.040 119 L CA -0.077 54.712 54.840 -0.086 0.000 0.867 119 L CB 0.862 42.745 42.059 -0.292 0.000 1.244 119 L HN 0.643 nan 8.230 nan 0.000 0.433 120 G N 5.111 113.915 108.800 0.006 0.000 2.367 120 G HA2 0.322 4.282 3.960 0.000 0.000 0.280 120 G HA3 0.322 4.282 3.960 0.000 0.000 0.280 120 G C 0.528 175.408 174.900 -0.033 0.000 1.175 120 G CA -0.339 44.764 45.100 0.004 0.000 1.001 120 G HN 0.740 nan 8.290 nan 0.000 0.437 121 L N 1.987 123.148 121.223 -0.103 0.000 2.607 121 L HA 0.238 4.578 4.340 0.000 0.000 0.228 121 L C 1.968 178.796 176.870 -0.070 0.000 1.123 121 L CA -0.112 54.630 54.840 -0.163 0.000 0.890 121 L CB -0.090 41.693 42.059 -0.460 0.000 1.103 121 L HN 0.582 nan 8.230 nan 0.000 0.468 122 A N -0.816 121.949 122.820 -0.091 0.000 2.260 122 A HA 0.349 4.669 4.320 0.000 0.000 0.278 122 A C -0.604 176.767 177.584 -0.356 0.000 1.269 122 A CA -0.152 51.676 52.037 -0.349 0.000 0.824 122 A CB -0.007 18.848 19.000 -0.242 0.000 1.238 122 A HN 0.100 nan 8.150 nan 0.000 0.507 123 Y N -1.508 118.679 120.300 -0.189 0.000 2.300 123 Y HA 0.399 4.949 4.550 0.000 0.000 0.328 123 Y C 1.698 177.581 175.900 -0.028 0.000 1.270 123 Y CA 0.234 58.292 58.100 -0.070 0.000 1.352 123 Y CB 0.755 39.179 38.460 -0.060 0.000 1.286 123 Y HN 0.689 nan 8.280 nan 0.000 0.536 124 A N 0.783 123.720 122.820 0.195 0.000 1.948 124 A HA -0.291 4.029 4.320 0.000 0.000 0.220 124 A C 2.026 179.665 177.584 0.092 0.000 1.177 124 A CA 2.128 54.236 52.037 0.118 0.000 0.636 124 A CB -0.857 18.208 19.000 0.109 0.000 0.815 124 A HN 0.973 nan 8.150 nan 0.000 0.449 125 E N 0.032 120.297 120.200 0.108 0.000 2.187 125 E HA -0.213 4.138 4.350 0.000 0.000 0.199 125 E C 1.527 178.172 176.600 0.075 0.000 1.004 125 E CA 1.660 58.115 56.400 0.092 0.000 0.813 125 E CB -0.284 29.491 29.700 0.125 0.000 0.736 125 E HN 0.854 nan 8.360 nan 0.000 0.468 126 I N -2.705 117.880 120.570 0.025 0.000 3.941 126 I HA 0.403 4.573 4.170 0.000 0.000 0.335 126 I C 0.541 176.642 176.117 -0.026 0.000 1.402 126 I CA -0.575 60.694 61.300 -0.051 0.000 1.112 126 I CB 0.370 38.188 38.000 -0.303 0.000 1.043 126 I HN -0.084 nan 8.210 nan 0.000 0.395 127 A N 1.935 124.767 122.820 0.020 0.000 2.386 127 A HA 0.576 4.896 4.320 0.000 0.000 0.248 127 A C 0.102 177.713 177.584 0.045 0.000 1.082 127 A CA -0.243 51.824 52.037 0.050 0.000 0.789 127 A CB 0.407 19.452 19.000 0.075 0.000 1.025 127 A HN 0.351 nan 8.150 nan 0.000 0.490 128 R N 1.195 121.728 120.500 0.056 0.000 2.664 128 R HA 0.380 4.720 4.340 0.000 0.000 0.286 128 R C -2.276 174.061 176.300 0.061 0.000 0.967 128 R CA -2.254 53.862 56.100 0.027 0.000 0.933 128 R CB 0.795 31.070 30.300 -0.042 0.000 1.146 128 R HN 0.398 nan 8.270 nan 0.000 0.468 129 P HA -0.110 nan 4.420 nan 0.000 0.219 129 P C -0.590 176.728 177.300 0.030 0.000 1.150 129 P CA 1.237 64.355 63.100 0.029 0.000 0.814 129 P CB 0.368 32.090 31.700 0.038 0.000 0.787 130 D N -3.904 116.520 120.400 0.040 0.000 2.692 130 D HA 0.099 4.739 4.640 0.000 0.000 0.303 130 D C -0.402 175.926 176.300 0.046 0.000 1.278 130 D CA -0.718 53.305 54.000 0.039 0.000 0.852 130 D CB -0.277 40.544 40.800 0.034 0.000 1.375 130 D HN -0.247 nan 8.370 nan 0.000 0.453 131 D N -0.901 119.526 120.400 0.044 0.000 2.392 131 D HA -0.101 4.539 4.640 0.000 0.000 0.228 131 D C 1.188 177.517 176.300 0.050 0.000 1.003 131 D CA 0.878 54.908 54.000 0.050 0.000 0.917 131 D CB -0.266 40.562 40.800 0.046 0.000 0.890 131 D HN 0.286 nan 8.370 nan 0.000 0.532 132 S N -0.761 114.967 115.700 0.046 0.000 2.528 132 S HA 0.016 4.486 4.470 0.000 0.000 0.219 132 S C 0.813 175.445 174.600 0.052 0.000 0.985 132 S CA -0.600 57.626 58.200 0.043 0.000 0.914 132 S CB -0.381 62.840 63.200 0.036 0.000 0.776 132 S HN 0.236 nan 8.310 nan 0.000 0.526 133 L N 3.504 124.765 121.223 0.063 0.000 2.385 133 L HA 0.358 4.698 4.340 0.000 0.000 0.285 133 L C 0.223 177.144 176.870 0.086 0.000 1.125 133 L CA -0.200 54.687 54.840 0.079 0.000 0.890 133 L CB -0.081 42.035 42.059 0.095 0.000 1.251 133 L HN 0.280 nan 8.230 nan 0.000 0.445 134 E N 6.203 126.449 120.200 0.076 0.000 2.480 134 E HA 0.062 4.412 4.350 0.000 0.000 0.258 134 E C -2.139 174.518 176.600 0.095 0.000 0.984 134 E CA -1.321 55.122 56.400 0.072 0.000 0.930 134 E CB 0.588 30.314 29.700 0.043 0.000 0.936 134 E HN 0.439 nan 8.360 nan 0.000 0.466 135 P HA -0.022 nan 4.420 nan 0.000 0.272 135 P C -0.073 177.298 177.300 0.118 0.000 1.240 135 P CA -0.222 62.957 63.100 0.131 0.000 0.791 135 P CB 0.376 32.142 31.700 0.109 0.000 0.978 136 F N 1.341 121.304 119.950 0.020 0.000 2.095 136 F HA -0.216 4.311 4.527 0.000 0.000 0.298 136 F C 1.999 177.753 175.800 -0.076 0.000 1.104 136 F CA 1.543 59.501 58.000 -0.069 0.000 1.232 136 F CB -0.735 38.120 39.000 -0.242 0.000 0.987 136 F HN 0.203 nan 8.300 nan 0.000 0.475 137 F N 1.337 121.212 119.950 -0.125 0.000 2.171 137 F HA -0.187 4.340 4.527 -0.000 0.000 0.300 137 F C 1.998 177.677 175.800 -0.202 0.000 1.090 137 F CA 2.133 60.015 58.000 -0.197 0.000 1.293 137 F CB -0.660 38.293 39.000 -0.079 0.000 1.013 137 F HN 0.010 nan 8.300 nan 0.000 0.486 138 D N -1.018 119.379 120.400 -0.006 0.000 2.117 138 D HA -0.156 4.484 4.640 0.000 0.000 0.197 138 D C 2.397 178.596 176.300 -0.168 0.000 0.987 138 D CA 1.596 55.581 54.000 -0.025 0.000 0.829 138 D CB -0.282 40.550 40.800 0.052 0.000 0.961 138 D HN 0.137 nan 8.370 nan 0.000 0.460 139 S N 0.132 115.682 115.700 -0.250 0.000 2.383 139 S HA -0.104 4.366 4.470 0.000 0.000 0.227 139 S C 1.752 176.106 174.600 -0.411 0.000 1.026 139 S CA 0.301 58.330 58.200 -0.285 0.000 0.981 139 S CB -0.233 62.796 63.200 -0.286 0.000 0.818 139 S HN 0.167 nan 8.310 nan 0.000 0.472 140 L N 1.824 122.650 121.223 -0.662 0.000 2.017 140 L HA -0.035 4.305 4.340 0.000 0.000 0.208 140 L C 2.208 178.787 176.870 -0.485 0.000 1.073 140 L CA 1.635 56.063 54.840 -0.685 0.000 0.745 140 L CB -0.702 40.767 42.059 -0.983 0.000 0.894 140 L HN 0.123 nan 8.230 nan 0.000 0.432 141 V N -0.343 119.290 119.914 -0.468 0.000 2.358 141 V HA -0.265 3.855 4.120 0.000 0.000 0.246 141 V C 2.609 178.580 176.094 -0.205 0.000 1.047 141 V CA 1.835 63.964 62.300 -0.286 0.000 1.035 141 V CB -0.628 31.101 31.823 -0.158 0.000 0.658 141 V HN 0.442 nan 8.190 nan 0.000 0.452 142 K N -0.311 119.978 120.400 -0.185 0.000 2.057 142 K HA -0.176 4.144 4.320 0.000 0.000 0.206 142 K C 2.131 178.624 176.600 -0.179 0.000 1.050 142 K CA 1.471 57.670 56.287 -0.145 0.000 0.935 142 K CB -0.140 32.296 32.500 -0.108 0.000 0.715 142 K HN 0.532 nan 8.250 nan 0.000 0.439 143 Q N 0.027 119.704 119.800 -0.204 0.000 2.424 143 Q HA -0.022 4.318 4.340 0.000 0.000 0.204 143 Q C 0.689 176.553 176.000 -0.226 0.000 0.933 143 Q CA 0.706 56.395 55.803 -0.191 0.000 0.929 143 Q CB 0.640 29.278 28.738 -0.167 0.000 1.037 143 Q HN 0.332 nan 8.270 nan 0.000 0.511 144 T N -4.305 110.083 114.554 -0.277 0.000 2.716 144 T HA 0.291 4.641 4.350 0.000 0.000 0.286 144 T C -0.225 174.241 174.700 -0.390 0.000 1.052 144 T CA -0.808 61.124 62.100 -0.280 0.000 1.024 144 T CB 0.941 69.710 68.868 -0.165 0.000 1.349 144 T HN 0.041 nan 8.240 nan 0.000 0.525 145 H N -0.861 118.185 119.070 -0.040 0.000 2.505 145 H HA 0.493 5.049 4.556 0.000 0.000 0.289 145 H C 0.236 175.558 175.328 -0.009 0.000 1.052 145 H CA -0.309 55.728 56.048 -0.019 0.000 1.156 145 H CB 0.028 29.789 29.762 -0.001 0.000 1.507 145 H HN 0.288 nan 8.280 nan 0.000 0.548 146 V N 3.190 123.113 119.914 0.014 0.000 2.557 146 V HA -0.027 4.093 4.120 0.000 0.000 0.301 146 V C -1.758 174.362 176.094 0.043 0.000 1.026 146 V CA -1.169 61.142 62.300 0.018 0.000 1.137 146 V CB 0.413 32.185 31.823 -0.085 0.000 0.917 146 V HN 0.238 nan 8.190 nan 0.000 0.484 147 P HA 0.010 nan 4.420 nan 0.000 0.267 147 P C -0.048 177.360 177.300 0.180 0.000 1.200 147 P CA -0.079 63.097 63.100 0.127 0.000 0.772 147 P CB 0.266 32.045 31.700 0.133 0.000 0.855 148 N N 3.554 122.371 118.700 0.196 0.000 3.103 148 N HA 0.198 4.938 4.740 0.000 0.000 0.305 148 N C -0.728 174.980 175.510 0.330 0.000 1.232 148 N CA 0.078 53.325 53.050 0.328 0.000 1.190 148 N CB -1.204 37.428 38.487 0.241 0.000 1.461 148 N HN 0.341 nan 8.380 nan 0.000 0.538 149 L N -1.158 120.294 121.223 0.382 0.000 2.921 149 L HA 0.647 4.987 4.340 0.000 0.000 0.261 149 L C -1.793 175.186 176.870 0.181 0.000 0.984 149 L CA -1.162 53.751 54.840 0.120 0.000 0.951 149 L CB 0.932 42.992 42.059 0.002 0.000 1.495 149 L HN 0.012 nan 8.230 nan 0.000 0.414 150 F N -0.050 119.819 119.950 -0.136 0.000 2.643 150 F HA 0.956 5.483 4.527 0.000 0.000 0.314 150 F C -0.745 174.975 175.800 -0.134 0.000 1.096 150 F CA -0.307 57.612 58.000 -0.136 0.000 0.953 150 F CB 1.540 40.402 39.000 -0.230 0.000 1.345 150 F HN 0.740 nan 8.300 nan 0.000 0.468 151 S N 1.249 116.946 115.700 -0.005 0.000 2.569 151 S HA 0.866 5.336 4.470 0.000 0.000 0.280 151 S C -1.619 173.001 174.600 0.033 0.000 1.111 151 S CA -0.823 57.261 58.200 -0.192 0.000 0.887 151 S CB 1.913 64.852 63.200 -0.435 0.000 1.095 151 S HN 0.871 nan 8.310 nan 0.000 0.476 152 L N 1.615 122.825 121.223 -0.021 0.000 2.385 152 L HA 0.586 4.926 4.340 0.000 0.000 0.273 152 L C -0.549 176.414 176.870 0.155 0.000 0.990 152 L CA -0.401 54.502 54.840 0.104 0.000 0.821 152 L CB 2.166 44.298 42.059 0.123 0.000 1.279 152 L HN 0.808 nan 8.230 nan 0.000 0.412 153 Q N 4.698 124.605 119.800 0.179 0.000 2.401 153 Q HA 0.479 4.819 4.340 0.000 0.000 0.260 153 Q C -1.737 174.221 176.000 -0.070 0.000 1.034 153 Q CA -0.529 55.361 55.803 0.146 0.000 0.737 153 Q CB 1.301 30.123 28.738 0.140 0.000 1.227 153 Q HN 0.614 nan 8.270 nan 0.000 0.488 154 L N 3.169 124.273 121.223 -0.198 0.000 2.275 154 L HA 0.493 4.833 4.340 0.000 0.000 0.288 154 L C -0.610 176.042 176.870 -0.363 0.000 1.046 154 L CA -0.844 53.655 54.840 -0.568 0.000 0.805 154 L CB 1.304 42.870 42.059 -0.823 0.000 1.193 154 L HN 0.662 nan 8.230 nan 0.000 0.426 155 c N 3.171 121.606 118.600 -0.274 0.000 2.258 155 c HA 0.520 5.090 4.570 0.000 0.000 0.321 155 c C 1.032 175.151 174.090 0.050 0.000 1.168 155 c CA -0.960 55.328 56.329 -0.068 0.000 1.531 155 c CB 0.136 42.626 42.510 -0.034 0.000 2.095 155 c HN 0.930 nan 8.230 nan 0.000 0.449 156 G N 1.678 110.497 108.800 0.031 0.000 2.467 156 G HA2 0.465 4.425 3.960 0.000 0.000 0.257 156 G HA3 0.465 4.425 3.960 0.000 0.000 0.257 156 G C 0.763 175.594 174.900 -0.114 0.000 1.227 156 G CA 0.217 45.337 45.100 0.032 0.000 0.835 156 G HN 0.943 nan 8.290 nan 0.000 0.556 157 A N 0.478 123.140 122.820 -0.264 0.000 2.072 157 A HA 0.436 4.756 4.320 0.000 0.000 0.216 157 A C 2.114 179.334 177.584 -0.608 0.000 1.156 157 A CA 1.494 53.179 52.037 -0.585 0.000 0.701 157 A CB -0.428 17.937 19.000 -1.058 0.000 0.816 157 A HN 2.315 nan 8.150 nan 0.000 0.458 158 G N -2.077 106.532 108.800 -0.319 0.000 2.176 158 G HA2 -0.220 3.740 3.960 0.000 0.000 0.253 158 G HA3 -0.220 3.740 3.960 0.000 0.000 0.253 158 G C 0.101 175.093 174.900 0.153 0.000 0.979 158 G CA 0.539 45.609 45.100 -0.051 0.000 0.641 158 G HN 1.502 nan 8.290 nan 0.000 0.530 159 F N -2.072 117.921 119.950 0.071 0.000 2.741 159 F HA 0.797 5.324 4.527 0.000 0.000 0.313 159 F C -2.666 173.135 175.800 0.002 0.000 1.153 159 F CA -2.464 55.558 58.000 0.038 0.000 0.931 159 F CB 0.506 39.525 39.000 0.032 0.000 1.335 159 F HN -0.009 nan 8.300 nan 0.000 0.460 160 P HA 0.344 nan 4.420 nan 0.000 0.271 160 P C -1.234 176.164 177.300 0.163 0.000 1.216 160 P CA -0.015 63.146 63.100 0.101 0.000 0.776 160 P CB 1.631 33.364 31.700 0.054 0.000 0.881 161 L N 3.069 124.324 121.223 0.054 0.000 2.341 161 L HA 0.392 4.732 4.340 0.000 0.000 0.278 161 L C 1.217 178.104 176.870 0.029 0.000 1.005 161 L CA -0.824 54.051 54.840 0.059 0.000 0.818 161 L CB 1.589 43.642 42.059 -0.010 0.000 1.259 161 L HN 0.480 nan 8.230 nan 0.000 0.418 162 N N 1.198 119.920 118.700 0.035 0.000 2.364 162 N HA 0.057 4.797 4.740 0.000 0.000 0.264 162 N C 0.496 176.007 175.510 0.001 0.000 1.263 162 N CA -0.732 52.325 53.050 0.011 0.000 0.959 162 N CB 0.976 39.470 38.487 0.012 0.000 1.204 162 N HN 0.514 nan 8.380 nan 0.000 0.550 163 Q N 0.663 120.457 119.800 -0.010 0.000 2.077 163 Q HA -0.206 4.134 4.340 0.000 0.000 0.206 163 Q C 2.130 178.126 176.000 -0.007 0.000 0.989 163 Q CA 2.088 57.881 55.803 -0.016 0.000 0.853 163 Q CB -0.755 27.966 28.738 -0.027 0.000 0.907 163 Q HN 0.734 nan 8.270 nan 0.000 0.418 164 S N -0.594 115.104 115.700 -0.003 0.000 2.356 164 S HA -0.190 4.280 4.470 0.000 0.000 0.223 164 S C 1.707 176.313 174.600 0.010 0.000 1.032 164 S CA 1.539 59.739 58.200 0.001 0.000 1.005 164 S CB -0.248 62.953 63.200 0.001 0.000 0.867 164 S HN 0.544 nan 8.310 nan 0.000 0.449 165 E N -0.047 120.164 120.200 0.019 0.000 2.110 165 E HA -0.094 4.256 4.350 0.000 0.000 0.193 165 E C 2.115 178.725 176.600 0.016 0.000 0.988 165 E CA 1.374 57.792 56.400 0.030 0.000 0.804 165 E CB -0.146 29.589 29.700 0.058 0.000 0.745 165 E HN 0.381 nan 8.360 nan 0.000 0.458 166 V N 1.292 121.211 119.914 0.007 0.000 2.307 166 V HA -0.251 3.869 4.120 0.000 0.000 0.245 166 V C 2.268 178.371 176.094 0.016 0.000 1.045 166 V CA 1.430 63.729 62.300 -0.002 0.000 1.024 166 V CB -0.440 31.384 31.823 0.003 0.000 0.651 166 V HN 0.272 nan 8.190 nan 0.000 0.449 167 L N 0.369 121.611 121.223 0.032 0.000 2.012 167 L HA -0.135 4.205 4.340 0.000 0.000 0.210 167 L C 2.369 179.255 176.870 0.026 0.000 1.073 167 L CA 1.755 56.622 54.840 0.045 0.000 0.748 167 L CB -0.681 41.393 42.059 0.025 0.000 0.891 167 L HN 0.367 nan 8.230 nan 0.000 0.431 168 A N -0.718 122.110 122.820 0.014 0.000 2.302 168 A HA 0.138 4.458 4.320 0.000 0.000 0.219 168 A C 0.911 178.497 177.584 0.004 0.000 1.243 168 A CA 0.429 52.472 52.037 0.009 0.000 0.856 168 A CB -0.368 18.638 19.000 0.010 0.000 0.893 168 A HN 0.443 nan 8.150 nan 0.000 0.491 169 S N -1.592 114.106 115.700 -0.003 0.000 2.634 169 S HA 0.651 5.121 4.470 0.000 0.000 0.296 169 S C -0.638 173.944 174.600 -0.031 0.000 1.104 169 S CA -0.695 57.499 58.200 -0.010 0.000 0.920 169 S CB 1.623 64.823 63.200 -0.001 0.000 1.111 169 S HN 0.125 nan 8.310 nan 0.000 0.493 170 V N 1.958 121.855 119.914 -0.029 0.000 2.432 170 V HA 0.507 4.627 4.120 0.000 0.000 0.271 170 V C 1.300 177.383 176.094 -0.019 0.000 1.046 170 V CA 0.279 62.556 62.300 -0.037 0.000 0.945 170 V CB 0.830 32.633 31.823 -0.034 0.000 0.992 170 V HN 1.186 nan 8.190 nan 0.000 0.471 171 G N 2.932 111.726 108.800 -0.009 0.000 3.088 171 G HA2 0.566 4.526 3.960 0.000 0.000 0.217 171 G HA3 0.566 4.526 3.960 0.000 0.000 0.217 171 G C 0.535 175.493 174.900 0.097 0.000 1.159 171 G CA 0.544 45.709 45.100 0.109 0.000 0.760 171 G HN 1.276 nan 8.290 nan 0.000 0.550 172 G N -0.936 107.865 108.800 0.001 0.000 2.302 172 G HA2 0.359 4.319 3.960 0.000 0.000 0.276 172 G HA3 0.359 4.319 3.960 0.000 0.000 0.276 172 G C -1.148 173.737 174.900 -0.027 0.000 1.316 172 G CA -0.163 44.913 45.100 -0.041 0.000 0.988 172 G HN 0.708 nan 8.290 nan 0.000 0.479 173 S N -0.476 115.218 115.700 -0.010 0.000 2.540 173 S HA 0.713 5.183 4.470 0.000 0.000 0.275 173 S C -0.499 174.135 174.600 0.057 0.000 1.123 173 S CA -0.412 57.803 58.200 0.025 0.000 0.907 173 S CB 1.758 64.984 63.200 0.043 0.000 1.081 173 S HN 0.955 nan 8.310 nan 0.000 0.476 174 M N 4.382 124.013 119.600 0.052 0.000 2.046 174 M HA 0.478 4.958 4.480 0.000 0.000 0.309 174 M C -1.741 174.604 176.300 0.075 0.000 0.935 174 M CA -0.686 54.653 55.300 0.065 0.000 0.915 174 M CB 0.216 32.822 32.600 0.009 0.000 1.474 174 M HN 0.454 nan 8.290 nan 0.000 0.415 175 I N 6.649 127.272 120.570 0.088 0.000 2.301 175 I HA 0.260 4.430 4.170 0.000 0.000 0.292 175 I C -0.122 175.991 176.117 -0.006 0.000 1.046 175 I CA -0.301 60.996 61.300 -0.006 0.000 1.282 175 I CB 0.157 38.115 38.000 -0.070 0.000 1.409 175 I HN 0.723 nan 8.210 nan 0.000 0.484 176 I N 5.458 126.037 120.570 0.015 0.000 2.325 176 I HA 0.370 4.540 4.170 0.000 0.000 0.291 176 I C 1.212 177.350 176.117 0.035 0.000 1.019 176 I CA 0.097 61.475 61.300 0.131 0.000 1.302 176 I CB 1.063 39.154 38.000 0.152 0.000 1.401 176 I HN 0.869 nan 8.210 nan 0.000 0.485 177 G N 3.974 112.848 108.800 0.124 0.000 2.176 177 G HA2 -0.102 3.858 3.960 0.000 0.000 0.253 177 G HA3 -0.102 3.858 3.960 0.000 0.000 0.253 177 G C 0.223 175.047 174.900 -0.126 0.000 0.979 177 G CA -0.195 44.942 45.100 0.061 0.000 0.641 177 G HN 1.153 nan 8.290 nan 0.000 0.530 178 G N -1.264 107.302 108.800 -0.391 0.000 2.554 178 G HA2 0.643 4.603 3.960 0.000 0.000 0.306 178 G HA3 0.643 4.603 3.960 0.000 0.000 0.306 178 G C -1.487 173.190 174.900 -0.372 0.000 1.320 178 G CA -0.427 44.359 45.100 -0.522 0.000 0.800 178 G HN 0.759 nan 8.290 nan 0.000 0.481 179 I N 0.800 121.297 120.570 -0.122 0.000 2.545 179 I HA 0.370 4.540 4.170 0.000 0.000 0.292 179 I C -1.364 174.860 176.117 0.179 0.000 1.040 179 I CA -0.692 60.674 61.300 0.111 0.000 1.068 179 I CB 2.385 40.476 38.000 0.153 0.000 1.251 179 I HN 0.363 nan 8.210 nan 0.000 0.424 180 D N 4.965 125.506 120.400 0.234 0.000 2.425 180 D HA 0.206 4.846 4.640 0.000 0.000 0.240 180 D C 0.673 176.982 176.300 0.016 0.000 1.080 180 D CA -0.375 53.689 54.000 0.106 0.000 0.836 180 D CB 1.052 41.934 40.800 0.137 0.000 1.125 180 D HN 0.521 nan 8.370 nan 0.000 0.525 181 H N 1.676 120.811 119.070 0.109 0.000 2.518 181 H HA -0.089 4.467 4.556 0.000 0.000 0.289 181 H C 1.896 177.026 175.328 -0.330 0.000 1.051 181 H CA 1.024 56.989 56.048 -0.139 0.000 1.280 181 H CB 0.078 29.766 29.762 -0.124 0.000 1.380 181 H HN 0.391 nan 8.280 nan 0.000 0.566 182 S N 0.203 115.846 115.700 -0.095 0.000 2.522 182 S HA 0.015 4.485 4.470 0.000 0.000 0.227 182 S C 1.899 176.393 174.600 -0.175 0.000 0.986 182 S CA 0.123 58.247 58.200 -0.126 0.000 0.929 182 S CB -0.408 62.751 63.200 -0.068 0.000 0.769 182 S HN 0.295 nan 8.310 nan 0.000 0.529 183 L N 0.202 121.271 121.223 -0.257 0.000 2.492 183 L HA 0.278 4.618 4.340 0.000 0.000 0.223 183 L C 0.616 177.357 176.870 -0.215 0.000 1.132 183 L CA -0.010 54.617 54.840 -0.355 0.000 0.850 183 L CB -0.391 41.195 42.059 -0.789 0.000 0.966 183 L HN 0.585 nan 8.230 nan 0.000 0.454 184 Y N -2.288 117.866 120.300 -0.244 0.000 2.677 184 Y HA 0.710 5.260 4.550 0.000 0.000 0.334 184 Y C -0.344 175.556 175.900 -0.001 0.000 1.154 184 Y CA -1.490 56.572 58.100 -0.063 0.000 1.070 184 Y CB 0.957 39.454 38.460 0.061 0.000 1.294 184 Y HN -0.126 nan 8.280 nan 0.000 0.475 185 T N -1.448 113.215 114.554 0.181 0.000 2.901 185 T HA 0.774 5.124 4.350 0.000 0.000 0.293 185 T C 0.306 175.130 174.700 0.208 0.000 1.084 185 T CA -0.325 61.809 62.100 0.057 0.000 1.008 185 T CB 1.094 69.986 68.868 0.040 0.000 1.170 185 T HN 2.303 nan 8.240 nan 0.000 0.509 186 G N 1.341 110.214 108.800 0.122 0.000 2.598 186 G HA2 -0.030 3.930 3.960 0.000 0.000 0.244 186 G HA3 -0.030 3.930 3.960 0.000 0.000 0.244 186 G C -0.203 174.840 174.900 0.238 0.000 1.302 186 G CA -0.223 44.972 45.100 0.158 0.000 0.903 186 G HN 1.268 nan 8.290 nan 0.000 0.575 187 S N -0.860 114.961 115.700 0.202 0.000 2.690 187 S HA 0.704 5.174 4.470 0.000 0.000 0.291 187 S C 0.282 174.895 174.600 0.021 0.000 1.138 187 S CA -0.582 57.685 58.200 0.112 0.000 1.013 187 S CB 1.544 64.723 63.200 -0.035 0.000 1.053 187 S HN 0.653 nan 8.310 nan 0.000 0.539 188 L N 1.647 122.752 121.223 -0.196 0.000 2.292 188 L HA 0.406 4.746 4.340 0.000 0.000 0.284 188 L C -1.261 175.231 176.870 -0.630 0.000 1.065 188 L CA -0.237 54.344 54.840 -0.431 0.000 0.806 188 L CB 0.646 42.387 42.059 -0.530 0.000 1.175 188 L HN 0.638 nan 8.230 nan 0.000 0.431 189 W N 2.799 123.656 121.300 -0.738 0.000 2.587 189 W HA 0.450 5.111 4.660 0.000 0.000 0.324 189 W C -0.753 175.150 176.519 -1.025 0.000 1.040 189 W CA -0.236 56.529 57.345 -0.967 0.000 1.222 189 W CB 1.193 29.692 29.460 -1.601 0.000 1.381 189 W HN 0.215 nan 8.180 nan 0.000 0.483 190 Y N 1.586 121.748 120.300 -0.231 0.000 2.387 190 Y HA 0.552 5.102 4.550 0.000 0.000 0.336 190 Y C 0.598 176.723 175.900 0.375 0.000 1.067 190 Y CA -0.727 57.397 58.100 0.038 0.000 1.114 190 Y CB 2.095 40.537 38.460 -0.031 0.000 1.208 190 Y HN 0.151 nan 8.280 nan 0.000 0.458 191 T N 4.339 119.237 114.554 0.574 0.000 2.863 191 T HA 0.518 4.868 4.350 0.000 0.000 0.285 191 T C -2.902 171.981 174.700 0.304 0.000 1.009 191 T CA -2.660 59.724 62.100 0.473 0.000 0.989 191 T CB 1.168 70.267 68.868 0.385 0.000 1.004 191 T HN 0.243 nan 8.240 nan 0.000 0.455 192 P HA 0.311 nan 4.420 nan 0.000 0.271 192 P C -0.547 176.862 177.300 0.182 0.000 1.218 192 P CA -0.262 62.944 63.100 0.175 0.000 0.780 192 P CB 0.343 32.126 31.700 0.139 0.000 0.901 193 I N 3.496 124.175 120.570 0.182 0.000 2.379 193 I HA 0.136 4.306 4.170 0.000 0.000 0.290 193 I C 1.995 178.218 176.117 0.176 0.000 1.063 193 I CA -0.044 61.391 61.300 0.225 0.000 1.351 193 I CB 0.542 38.707 38.000 0.275 0.000 1.410 193 I HN 0.442 nan 8.210 nan 0.000 0.505 194 R N 5.595 126.212 120.500 0.194 0.000 2.083 194 R HA -0.005 4.335 4.340 0.000 0.000 0.237 194 R C 0.815 177.188 176.300 0.120 0.000 1.137 194 R CA 1.385 57.580 56.100 0.157 0.000 0.951 194 R CB 0.299 30.712 30.300 0.188 0.000 0.851 194 R HN 0.558 nan 8.270 nan 0.000 0.434 195 R N 0.202 120.807 120.500 0.175 0.000 2.604 195 R HA 0.103 4.443 4.340 0.000 0.000 0.270 195 R C -1.587 174.800 176.300 0.144 0.000 1.052 195 R CA -0.428 55.711 56.100 0.065 0.000 0.902 195 R CB 1.727 31.970 30.300 -0.094 0.000 1.233 195 R HN 0.084 nan 8.270 nan 0.000 0.455 196 E N 4.319 124.443 120.200 -0.128 0.000 1.802 196 E HA 0.083 4.433 4.350 0.000 0.000 0.265 196 E C -0.054 176.480 176.600 -0.111 0.000 1.168 196 E CA 0.051 56.141 56.400 -0.516 0.000 1.033 196 E CB 0.231 29.254 29.700 -1.129 0.000 1.095 196 E HN 0.454 nan 8.360 nan 0.000 0.436 197 W N 1.701 122.948 121.300 -0.089 0.000 4.565 197 W HA 0.200 4.860 4.660 0.000 0.000 0.169 197 W C -0.320 176.176 176.519 -0.037 0.000 3.393 197 W CA -0.245 57.078 57.345 -0.037 0.000 1.387 197 W CB -0.471 28.963 29.460 -0.042 0.000 1.999 197 W HN 0.059 nan 8.180 nan 0.000 0.487 198 Y N 0.390 120.450 120.300 -0.400 0.000 2.344 198 Y HA 0.355 4.905 4.550 0.000 0.000 0.330 198 Y C -0.178 175.647 175.900 -0.126 0.000 1.330 198 Y CA -0.528 57.348 58.100 -0.374 0.000 1.479 198 Y CB 0.201 38.288 38.460 -0.622 0.000 1.428 198 Y HN -0.172 nan 8.280 nan 0.000 0.544 199 Y N 1.008 121.499 120.300 0.318 0.000 2.632 199 Y HA 0.118 4.668 4.550 0.000 0.000 0.336 199 Y C 0.312 176.367 175.900 0.259 0.000 1.237 199 Y CA -0.356 57.956 58.100 0.353 0.000 1.595 199 Y CB -0.161 38.532 38.460 0.389 0.000 1.508 199 Y HN 0.411 nan 8.280 nan 0.000 0.480 200 E N 2.774 123.190 120.200 0.360 0.000 2.313 200 E HA 0.451 4.801 4.350 0.000 0.000 0.276 200 E C -0.757 176.007 176.600 0.273 0.000 1.031 200 E CA -0.527 56.054 56.400 0.301 0.000 0.857 200 E CB 0.842 30.814 29.700 0.454 0.000 1.040 200 E HN 0.409 nan 8.360 nan 0.000 0.408 201 V N 1.452 121.490 119.914 0.206 0.000 3.156 201 V HA 0.646 4.766 4.120 0.000 0.000 0.311 201 V C -0.588 175.581 176.094 0.126 0.000 1.208 201 V CA -1.028 61.371 62.300 0.165 0.000 1.063 201 V CB 1.615 33.524 31.823 0.144 0.000 1.098 201 V HN 0.633 nan 8.190 nan 0.000 0.452 202 I N 1.480 122.104 120.570 0.089 0.000 2.418 202 I HA 0.507 4.677 4.170 0.000 0.000 0.287 202 I C -0.737 175.389 176.117 0.016 0.000 1.008 202 I CA -0.395 60.951 61.300 0.076 0.000 1.104 202 I CB 1.862 39.916 38.000 0.090 0.000 1.264 202 I HN 0.496 nan 8.210 nan 0.000 0.438 203 I N 6.548 127.134 120.570 0.026 0.000 2.353 203 I HA 0.165 4.335 4.170 0.000 0.000 0.293 203 I C 1.023 177.179 176.117 0.064 0.000 0.992 203 I CA -0.295 60.988 61.300 -0.029 0.000 1.268 203 I CB 1.738 39.705 38.000 -0.055 0.000 1.387 203 I HN 0.489 nan 8.210 nan 0.000 0.478 204 V N 2.657 122.580 119.914 0.016 0.000 3.556 204 V HA 0.432 4.552 4.120 0.000 0.000 0.287 204 V C 0.382 176.513 176.094 0.063 0.000 1.422 204 V CA -0.038 62.306 62.300 0.072 0.000 1.038 204 V CB -0.041 31.791 31.823 0.015 0.000 0.850 204 V HN 0.880 nan 8.190 nan 0.000 0.437 205 R N -0.291 120.161 120.500 -0.080 0.000 2.664 205 R HA 0.653 4.993 4.340 0.000 0.000 0.260 205 R C -2.541 173.558 176.300 -0.335 0.000 1.062 205 R CA -0.351 55.626 56.100 -0.205 0.000 0.902 205 R CB 2.488 32.486 30.300 -0.504 0.000 1.258 205 R HN 0.035 nan 8.270 nan 0.000 0.465 206 V N 2.708 122.368 119.914 -0.424 0.000 2.709 206 V HA 0.497 4.617 4.120 0.000 0.000 0.308 206 V C -0.691 175.320 176.094 -0.139 0.000 1.062 206 V CA -0.726 61.370 62.300 -0.340 0.000 0.901 206 V CB 1.982 33.451 31.823 -0.590 0.000 1.003 206 V HN 0.785 nan 8.190 nan 0.000 0.425 207 E N 4.031 124.202 120.200 -0.047 0.000 2.256 207 E HA 0.610 4.961 4.350 0.000 0.000 0.267 207 E C -1.483 175.114 176.600 -0.005 0.000 0.892 207 E CA -0.879 55.515 56.400 -0.010 0.000 0.775 207 E CB 2.659 32.387 29.700 0.048 0.000 1.207 207 E HN 0.359 nan 8.360 nan 0.000 0.420 208 I N 2.551 123.126 120.570 0.008 0.000 2.420 208 I HA 0.180 4.350 4.170 0.000 0.000 0.282 208 I C 0.064 176.211 176.117 0.051 0.000 1.019 208 I CA -0.410 60.910 61.300 0.033 0.000 1.130 208 I CB 0.337 38.352 38.000 0.025 0.000 1.262 208 I HN 0.751 nan 8.210 nan 0.000 0.454 209 N N 4.794 123.539 118.700 0.074 0.000 2.725 209 N HA -0.236 4.504 4.740 0.000 0.000 0.251 209 N C 1.203 176.741 175.510 0.047 0.000 1.031 209 N CA 0.590 53.684 53.050 0.072 0.000 0.720 209 N CB -0.376 38.158 38.487 0.078 0.000 0.930 209 N HN 1.137 nan 8.380 nan 0.000 0.543 210 G N -0.238 108.586 108.800 0.040 0.000 2.245 210 G HA2 -0.401 3.559 3.960 0.000 0.000 0.264 210 G HA3 -0.401 3.559 3.960 0.000 0.000 0.264 210 G C -0.064 174.842 174.900 0.010 0.000 0.985 210 G CA 0.798 45.915 45.100 0.029 0.000 0.625 210 G HN 0.613 nan 8.290 nan 0.000 0.536 211 Q N 1.033 120.838 119.800 0.009 0.000 2.294 211 Q HA 0.438 4.778 4.340 0.000 0.000 0.257 211 Q C -0.394 175.596 176.000 -0.016 0.000 0.955 211 Q CA -0.615 55.185 55.803 -0.005 0.000 0.936 211 Q CB 0.575 29.313 28.738 -0.000 0.000 1.188 211 Q HN 0.252 nan 8.270 nan 0.000 0.420 212 D N 3.594 123.974 120.400 -0.034 0.000 2.450 212 D HA -0.088 4.552 4.640 0.000 0.000 0.247 212 D C 0.649 176.942 176.300 -0.012 0.000 1.162 212 D CA -0.004 53.969 54.000 -0.045 0.000 0.879 212 D CB 0.878 41.637 40.800 -0.068 0.000 1.163 212 D HN 0.589 nan 8.370 nan 0.000 0.472 213 L N 4.169 125.399 121.223 0.012 0.000 2.275 213 L HA -0.010 4.330 4.340 0.000 0.000 0.215 213 L C 1.561 178.472 176.870 0.069 0.000 1.119 213 L CA 1.156 56.028 54.840 0.054 0.000 0.790 213 L CB -0.848 41.273 42.059 0.104 0.000 0.919 213 L HN 0.776 nan 8.230 nan 0.000 0.443 214 K N -0.476 119.965 120.400 0.068 0.000 3.035 214 K HA -0.244 4.076 4.320 0.000 0.000 0.262 214 K C -0.074 176.525 176.600 -0.000 0.000 1.024 214 K CA 0.484 56.787 56.287 0.027 0.000 0.748 214 K CB -0.945 31.550 32.500 -0.008 0.000 1.247 214 K HN 0.341 nan 8.250 nan 0.000 0.482 215 M N 0.224 119.825 119.600 0.001 0.000 2.471 215 M HA 0.143 4.623 4.480 0.000 0.000 0.309 215 M C 0.309 176.430 176.300 -0.298 0.000 1.186 215 M CA -0.763 54.437 55.300 -0.168 0.000 1.008 215 M CB 0.647 33.098 32.600 -0.248 0.000 1.551 215 M HN 0.041 nan 8.290 nan 0.000 0.477 216 D N 0.881 121.114 120.400 -0.279 0.000 2.434 216 D HA 0.008 4.648 4.640 0.000 0.000 0.252 216 D C 1.054 177.101 176.300 -0.422 0.000 1.185 216 D CA -0.332 53.520 54.000 -0.246 0.000 0.886 216 D CB 0.947 41.643 40.800 -0.173 0.000 1.148 216 D HN 0.784 nan 8.370 nan 0.000 0.483 217 C N 3.916 123.025 119.300 -0.318 0.000 2.401 217 C HA -0.069 4.391 4.460 0.000 0.000 0.286 217 C C 2.099 176.978 174.990 -0.186 0.000 1.332 217 C CA 0.105 58.941 59.018 -0.303 0.000 1.795 217 C CB -0.690 27.064 27.740 0.024 0.000 1.922 217 C HN 0.630 nan 8.230 nan 0.000 0.520 218 K N 0.733 121.062 120.400 -0.118 0.000 2.209 218 K HA -0.101 4.219 4.320 0.000 0.000 0.204 218 K C 2.156 178.748 176.600 -0.013 0.000 1.048 218 K CA 1.315 57.604 56.287 0.004 0.000 0.940 218 K CB -0.143 32.380 32.500 0.038 0.000 0.729 218 K HN 0.583 nan 8.250 nan 0.000 0.451 219 E N 0.089 120.176 120.200 -0.188 0.000 2.110 219 E HA -0.181 4.169 4.350 0.000 0.000 0.193 219 E C 1.821 178.432 176.600 0.018 0.000 0.988 219 E CA 1.280 57.594 56.400 -0.144 0.000 0.804 219 E CB -0.301 29.240 29.700 -0.265 0.000 0.745 219 E HN 0.540 nan 8.360 nan 0.000 0.458 220 Y N 0.834 121.167 120.300 0.055 0.000 2.333 220 Y HA -0.067 4.483 4.550 0.000 0.000 0.290 220 Y C 1.475 177.407 175.900 0.054 0.000 1.144 220 Y CA 0.428 58.553 58.100 0.042 0.000 1.228 220 Y CB 0.134 38.601 38.460 0.012 0.000 0.985 220 Y HN 0.024 nan 8.280 nan 0.000 0.542 221 N N -0.899 117.933 118.700 0.221 0.000 2.338 221 N HA -0.043 4.697 4.740 0.000 0.000 0.251 221 N C -0.724 174.881 175.510 0.158 0.000 1.199 221 N CA -0.159 52.994 53.050 0.172 0.000 0.879 221 N CB 0.056 38.653 38.487 0.184 0.000 1.159 221 N HN 0.168 nan 8.380 nan 0.000 0.514 222 Y N 2.848 123.123 120.300 -0.043 0.000 2.784 222 Y HA -0.017 4.533 4.550 0.000 0.000 0.355 222 Y C 0.937 176.650 175.900 -0.313 0.000 1.198 222 Y CA 0.502 58.465 58.100 -0.227 0.000 1.588 222 Y CB -0.524 37.829 38.460 -0.178 0.000 1.220 222 Y HN 0.296 nan 8.280 nan 0.000 0.517 223 D N 1.837 121.891 120.400 -0.577 0.000 3.196 223 D HA -0.184 4.456 4.640 0.000 0.000 0.237 223 D C -0.987 175.303 176.300 -0.016 0.000 0.807 223 D CA 1.791 55.496 54.000 -0.491 0.000 2.019 223 D CB -1.110 39.378 40.800 -0.520 0.000 1.261 223 D HN 0.687 nan 8.370 nan 0.000 0.608 224 K N -1.226 119.156 120.400 -0.030 0.000 2.711 224 K HA 0.711 5.031 4.320 0.000 0.000 0.294 224 K C -1.724 174.877 176.600 0.001 0.000 1.037 224 K CA -0.870 55.462 56.287 0.075 0.000 0.858 224 K CB 1.486 34.034 32.500 0.080 0.000 1.521 224 K HN 0.052 nan 8.250 nan 0.000 0.386 225 S N 0.817 116.541 115.700 0.041 0.000 2.594 225 S HA 0.690 5.160 4.470 0.000 0.000 0.296 225 S C -0.701 173.911 174.600 0.019 0.000 1.124 225 S CA -0.832 57.378 58.200 0.017 0.000 1.011 225 S CB 0.578 63.810 63.200 0.054 0.000 1.016 225 S HN 0.579 nan 8.310 nan 0.000 0.485 226 I N -0.593 119.966 120.570 -0.019 0.000 3.074 226 I HA 0.800 4.970 4.170 0.000 0.000 0.310 226 I C -1.331 174.848 176.117 0.103 0.000 1.153 226 I CA -1.263 60.058 61.300 0.036 0.000 0.993 226 I CB 1.870 39.806 38.000 -0.107 0.000 1.237 226 I HN 0.258 nan 8.210 nan 0.000 0.443 227 V N 2.505 122.548 119.914 0.216 0.000 2.350 227 V HA 0.416 4.536 4.120 0.000 0.000 0.276 227 V C -0.999 175.251 176.094 0.260 0.000 1.028 227 V CA 0.071 62.514 62.300 0.239 0.000 0.860 227 V CB 0.978 32.961 31.823 0.266 0.000 0.990 227 V HN 0.756 nan 8.190 nan 0.000 0.453 228 D N 2.886 123.390 120.400 0.172 0.000 2.421 228 D HA 0.229 4.869 4.640 0.000 0.000 0.254 228 D C 1.018 177.375 176.300 0.096 0.000 1.238 228 D CA -0.111 53.968 54.000 0.131 0.000 0.919 228 D CB 1.928 42.774 40.800 0.077 0.000 1.152 228 D HN 0.465 nan 8.370 nan 0.000 0.552 229 S N 1.393 117.140 115.700 0.079 0.000 2.515 229 S HA 0.028 4.498 4.470 0.000 0.000 0.231 229 S C 1.754 176.374 174.600 0.032 0.000 0.987 229 S CA 0.561 58.794 58.200 0.055 0.000 0.936 229 S CB 0.110 63.315 63.200 0.009 0.000 0.766 229 S HN 0.401 nan 8.310 nan 0.000 0.528 230 G N 0.273 109.076 108.800 0.005 0.000 3.042 230 G HA2 0.301 4.261 3.960 0.000 0.000 0.212 230 G HA3 0.301 4.261 3.960 0.000 0.000 0.212 230 G C 0.097 174.987 174.900 -0.016 0.000 1.166 230 G CA -0.022 45.057 45.100 -0.036 0.000 0.767 230 G HN 0.476 nan 8.290 nan 0.000 0.546 231 T N -0.218 114.345 114.554 0.015 0.000 2.829 231 T HA 0.386 4.736 4.350 0.000 0.000 0.280 231 T C 1.207 175.929 174.700 0.037 0.000 0.999 231 T CA -0.382 61.726 62.100 0.013 0.000 0.983 231 T CB 2.083 70.954 68.868 0.005 0.000 0.968 231 T HN -0.057 nan 8.240 nan 0.000 0.446 232 T N 2.954 117.528 114.554 0.033 0.000 2.698 232 T HA -0.009 4.341 4.350 0.000 0.000 0.260 232 T C 1.107 175.832 174.700 0.042 0.000 1.044 232 T CA 0.952 63.081 62.100 0.048 0.000 1.149 232 T CB -0.116 68.773 68.868 0.037 0.000 0.864 232 T HN 0.437 nan 8.240 nan 0.000 0.419 233 N N 1.246 119.956 118.700 0.015 0.000 2.381 233 N HA 0.236 4.976 4.740 0.000 0.000 0.254 233 N C -0.607 174.903 175.510 0.000 0.000 1.264 233 N CA -0.423 52.624 53.050 -0.004 0.000 0.942 233 N CB 0.235 38.701 38.487 -0.035 0.000 1.190 233 N HN 0.172 nan 8.380 nan 0.000 0.495 234 L N 1.655 122.868 121.223 -0.016 0.000 2.260 234 L HA 0.280 4.620 4.340 0.000 0.000 0.289 234 L C -0.337 176.524 176.870 -0.015 0.000 1.057 234 L CA -0.374 54.462 54.840 -0.007 0.000 0.811 234 L CB 0.034 42.082 42.059 -0.019 0.000 1.184 234 L HN 0.325 nan 8.230 nan 0.000 0.429 235 R N 6.519 127.013 120.500 -0.010 0.000 2.460 235 R HA 0.649 4.989 4.340 0.000 0.000 0.303 235 R C -1.200 175.107 176.300 0.012 0.000 0.968 235 R CA -0.819 55.270 56.100 -0.018 0.000 0.889 235 R CB 1.947 32.216 30.300 -0.051 0.000 1.123 235 R HN 0.601 nan 8.270 nan 0.000 0.455 236 L N 3.038 124.295 121.223 0.057 0.000 2.381 236 L HA 0.479 4.819 4.340 0.000 0.000 0.268 236 L C -2.401 174.531 176.870 0.103 0.000 0.997 236 L CA -2.716 52.191 54.840 0.112 0.000 0.818 236 L CB 2.348 44.537 42.059 0.216 0.000 1.310 236 L HN 0.214 nan 8.230 nan 0.000 0.416 237 P HA -0.034 nan 4.420 nan 0.000 0.265 237 P C 0.329 177.724 177.300 0.158 0.000 1.187 237 P CA 0.015 63.173 63.100 0.097 0.000 0.766 237 P CB 0.682 32.476 31.700 0.156 0.000 0.820 238 K N 3.521 123.997 120.400 0.126 0.000 2.052 238 K HA -0.284 4.036 4.320 0.000 0.000 0.215 238 K C 1.477 178.202 176.600 0.210 0.000 1.053 238 K CA 2.032 58.416 56.287 0.162 0.000 0.934 238 K CB -0.139 32.427 32.500 0.111 0.000 0.717 238 K HN 0.301 nan 8.250 nan 0.000 0.450 239 K N -0.035 120.460 120.400 0.158 0.000 2.057 239 K HA -0.125 4.195 4.320 0.000 0.000 0.207 239 K C 2.064 178.739 176.600 0.125 0.000 1.049 239 K CA 1.617 57.972 56.287 0.113 0.000 0.931 239 K CB -0.066 32.467 32.500 0.055 0.000 0.714 239 K HN 0.036 nan 8.250 nan 0.000 0.440 240 V N 1.033 121.047 119.914 0.166 0.000 2.358 240 V HA -0.228 3.892 4.120 0.000 0.000 0.246 240 V C 1.967 178.160 176.094 0.166 0.000 1.047 240 V CA 1.577 63.991 62.300 0.189 0.000 1.035 240 V CB -0.539 31.439 31.823 0.259 0.000 0.658 240 V HN 0.216 nan 8.190 nan 0.000 0.452 241 F N 1.536 121.531 119.950 0.075 0.000 2.069 241 F HA -0.213 4.314 4.527 0.000 0.000 0.298 241 F C 2.397 178.237 175.800 0.067 0.000 1.113 241 F CA 2.238 60.281 58.000 0.072 0.000 1.214 241 F CB -0.305 38.738 39.000 0.071 0.000 0.978 241 F HN 0.209 nan 8.300 nan 0.000 0.474 242 E N 0.128 120.367 120.200 0.065 0.000 2.110 242 E HA -0.201 4.149 4.350 0.000 0.000 0.193 242 E C 2.334 178.861 176.600 -0.122 0.000 0.988 242 E CA 1.074 57.441 56.400 -0.054 0.000 0.804 242 E CB -0.428 29.312 29.700 0.067 0.000 0.745 242 E HN 0.525 nan 8.360 nan 0.000 0.458 243 A N 1.381 124.169 122.820 -0.054 0.000 1.897 243 A HA -0.019 4.301 4.320 0.000 0.000 0.215 243 A C 2.383 179.914 177.584 -0.089 0.000 1.181 243 A CA 1.428 53.434 52.037 -0.051 0.000 0.620 243 A CB -0.597 18.409 19.000 0.010 0.000 0.821 243 A HN 0.283 nan 8.150 nan 0.000 0.443 244 A N -0.457 122.304 122.820 -0.098 0.000 1.883 244 A HA -0.049 4.271 4.320 0.000 0.000 0.217 244 A C 2.222 179.706 177.584 -0.167 0.000 1.186 244 A CA 1.903 53.876 52.037 -0.107 0.000 0.624 244 A CB -1.052 17.896 19.000 -0.086 0.000 0.822 244 A HN 0.403 nan 8.150 nan 0.000 0.444 245 V N 0.301 120.021 119.914 -0.323 0.000 2.407 245 V HA -0.265 3.855 4.120 0.000 0.000 0.248 245 V C 2.546 178.391 176.094 -0.414 0.000 1.055 245 V CA 2.368 64.430 62.300 -0.397 0.000 1.049 245 V CB -0.639 30.821 31.823 -0.606 0.000 0.662 245 V HN 0.691 nan 8.190 nan 0.000 0.455 246 K N -0.204 120.014 120.400 -0.302 0.000 2.026 246 K HA -0.210 4.110 4.320 0.000 0.000 0.208 246 K C 2.496 178.980 176.600 -0.193 0.000 1.048 246 K CA 1.866 58.006 56.287 -0.245 0.000 0.929 246 K CB -0.293 32.112 32.500 -0.158 0.000 0.713 246 K HN 0.403 nan 8.250 nan 0.000 0.439 247 S N 0.493 116.112 115.700 -0.135 0.000 2.368 247 S HA -0.069 4.401 4.470 0.000 0.000 0.224 247 S C 1.924 176.495 174.600 -0.048 0.000 1.029 247 S CA 1.079 59.234 58.200 -0.075 0.000 0.988 247 S CB -0.223 62.951 63.200 -0.043 0.000 0.838 247 S HN 0.342 nan 8.310 nan 0.000 0.462 248 I N 1.089 121.632 120.570 -0.044 0.000 2.286 248 I HA -0.183 3.987 4.170 0.000 0.000 0.248 248 I C 2.550 178.700 176.117 0.056 0.000 1.115 248 I CA 1.227 62.582 61.300 0.092 0.000 1.392 248 I CB -0.260 37.883 38.000 0.238 0.000 1.065 248 I HN 0.257 nan 8.210 nan 0.000 0.418 249 K N 0.862 121.108 120.400 -0.257 0.000 2.057 249 K HA -0.139 4.182 4.320 0.000 0.000 0.207 249 K C 2.308 178.863 176.600 -0.076 0.000 1.049 249 K CA 1.501 57.617 56.287 -0.285 0.000 0.931 249 K CB -0.280 31.873 32.500 -0.577 0.000 0.714 249 K HN 0.305 nan 8.250 nan 0.000 0.440 250 A N 1.455 124.219 122.820 -0.094 0.000 1.908 250 A HA -0.150 4.170 4.320 0.000 0.000 0.218 250 A C 2.342 179.917 177.584 -0.014 0.000 1.181 250 A CA 1.968 53.974 52.037 -0.052 0.000 0.627 250 A CB -0.728 18.239 19.000 -0.055 0.000 0.818 250 A HN 0.352 nan 8.150 nan 0.000 0.445 251 A N -0.117 122.712 122.820 0.014 0.000 2.067 251 A HA 0.023 4.343 4.320 0.000 0.000 0.219 251 A C 2.159 179.750 177.584 0.012 0.000 1.158 251 A CA 1.941 53.997 52.037 0.031 0.000 0.661 251 A CB -0.564 18.482 19.000 0.076 0.000 0.801 251 A HN 1.029 nan 8.150 nan 0.000 0.452 252 S N -0.509 115.208 115.700 0.029 0.000 2.554 252 S HA 0.056 4.526 4.470 0.000 0.000 0.226 252 S C 1.436 176.040 174.600 0.007 0.000 0.980 252 S CA 0.644 58.820 58.200 -0.039 0.000 0.939 252 S CB -0.418 62.743 63.200 -0.064 0.000 0.832 252 S HN 0.779 nan 8.310 nan 0.000 0.486 253 S N 2.189 117.888 115.700 -0.001 0.000 2.488 253 S HA -0.179 4.291 4.470 0.000 0.000 0.246 253 S C 1.813 176.371 174.600 -0.070 0.000 0.992 253 S CA 1.437 59.617 58.200 -0.032 0.000 0.963 253 S CB -1.604 61.574 63.200 -0.037 0.000 0.754 253 S HN 0.766 nan 8.310 nan 0.000 0.519 254 T N -1.199 113.314 114.554 -0.069 0.000 3.025 254 T HA 0.113 4.463 4.350 0.000 0.000 0.270 254 T C 0.412 175.049 174.700 -0.105 0.000 1.126 254 T CA 0.589 62.646 62.100 -0.072 0.000 1.105 254 T CB -0.335 68.499 68.868 -0.058 0.000 0.884 254 T HN 0.610 nan 8.240 nan 0.000 0.522 255 E N 0.308 120.406 120.200 -0.169 0.000 2.293 255 E HA 0.461 4.811 4.350 0.000 0.000 0.270 255 E C -0.970 175.215 176.600 -0.692 0.000 0.879 255 E CA -1.046 55.146 56.400 -0.348 0.000 0.756 255 E CB 1.482 31.047 29.700 -0.225 0.000 1.208 255 E HN -0.000 nan 8.360 nan 0.000 0.428 256 K N 2.300 122.277 120.400 -0.704 0.000 2.221 256 K HA 0.526 4.846 4.320 0.000 0.000 0.258 256 K C -0.900 175.221 176.600 -0.799 0.000 0.944 256 K CA -0.476 55.460 56.287 -0.586 0.000 0.823 256 K CB 1.045 33.413 32.500 -0.220 0.000 1.113 256 K HN 0.358 nan 8.250 nan 0.000 0.431 257 F N 2.278 122.326 119.950 0.164 0.000 2.546 257 F HA 0.383 4.911 4.527 0.000 0.000 0.320 257 F C -1.631 174.268 175.800 0.166 0.000 1.076 257 F CA -2.170 55.838 58.000 0.013 0.000 0.928 257 F CB 1.194 40.009 39.000 -0.307 0.000 1.189 257 F HN 0.337 nan 8.300 nan 0.000 0.465 258 P HA 0.005 nan 4.420 nan 0.000 0.269 258 P C -0.028 177.488 177.300 0.361 0.000 1.217 258 P CA -0.011 63.229 63.100 0.234 0.000 0.783 258 P CB 1.031 32.817 31.700 0.144 0.000 0.898 259 D N 1.760 122.347 120.400 0.311 0.000 2.158 259 D HA -0.127 4.513 4.640 0.000 0.000 0.197 259 D C 2.168 178.657 176.300 0.314 0.000 0.995 259 D CA 1.956 56.165 54.000 0.348 0.000 0.846 259 D CB -0.823 40.108 40.800 0.220 0.000 0.941 259 D HN 0.642 nan 8.370 nan 0.000 0.456 260 G N 0.040 108.976 108.800 0.226 0.000 2.462 260 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 260 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 260 G C 1.422 176.431 174.900 0.182 0.000 1.121 260 G CA 0.400 45.608 45.100 0.180 0.000 0.758 260 G HN 0.269 nan 8.290 nan 0.000 0.559 261 F N 0.405 120.363 119.950 0.013 0.000 2.084 261 F HA 0.025 4.552 4.527 0.000 0.000 0.296 261 F C 2.252 177.964 175.800 -0.148 0.000 1.111 261 F CA 1.056 58.964 58.000 -0.153 0.000 1.224 261 F CB -0.468 38.302 39.000 -0.382 0.000 0.991 261 F HN 0.205 nan 8.300 nan 0.000 0.471 262 W N 0.669 121.896 121.300 -0.123 0.000 2.421 262 W HA -0.061 4.599 4.660 0.000 0.000 0.270 262 W C 1.874 178.434 176.519 0.068 0.000 1.233 262 W CA 0.505 57.671 57.345 -0.298 0.000 1.226 262 W CB -0.497 28.894 29.460 -0.115 0.000 1.121 262 W HN 0.036 nan 8.180 nan 0.000 0.579 263 L N 0.281 121.675 121.223 0.286 0.000 2.591 263 L HA 0.230 4.570 4.340 0.000 0.000 0.228 263 L C 1.846 178.830 176.870 0.191 0.000 1.133 263 L CA 0.666 55.667 54.840 0.269 0.000 0.880 263 L CB -0.886 41.290 42.059 0.195 0.000 1.033 263 L HN 0.242 nan 8.230 nan 0.000 0.450 264 G N 0.517 109.404 108.800 0.145 0.000 2.160 264 G HA2 -0.301 3.659 3.960 0.000 0.000 0.251 264 G HA3 -0.301 3.659 3.960 0.000 0.000 0.251 264 G C 0.663 175.606 174.900 0.072 0.000 1.008 264 G CA 0.708 45.866 45.100 0.097 0.000 0.724 264 G HN 0.495 nan 8.290 nan 0.000 0.514 265 E N -0.670 119.578 120.200 0.080 0.000 2.201 265 E HA 0.097 4.447 4.350 0.000 0.000 0.193 265 E C 1.388 178.036 176.600 0.079 0.000 0.957 265 E CA 0.878 57.324 56.400 0.076 0.000 0.858 265 E CB 0.144 29.893 29.700 0.081 0.000 0.816 265 E HN 0.822 nan 8.360 nan 0.000 0.475 266 Q N 1.364 121.225 119.800 0.102 0.000 2.348 266 Q HA 0.433 4.773 4.340 0.000 0.000 0.271 266 Q C -0.343 175.744 176.000 0.145 0.000 1.067 266 Q CA -0.851 55.013 55.803 0.102 0.000 0.839 266 Q CB 1.548 30.341 28.738 0.093 0.000 1.354 266 Q HN 0.113 nan 8.270 nan 0.000 0.447 267 L N -0.284 120.994 121.223 0.092 0.000 2.439 267 L HA 0.775 5.115 4.340 0.000 0.000 0.259 267 L C -0.803 176.056 176.870 -0.019 0.000 1.129 267 L CA -1.098 53.795 54.840 0.090 0.000 0.803 267 L CB 1.207 43.286 42.059 0.033 0.000 1.161 267 L HN 0.475 nan 8.230 nan 0.000 0.462 268 V N 0.635 120.465 119.914 -0.140 0.000 2.604 268 V HA 0.451 4.571 4.120 0.000 0.000 0.305 268 V C -0.323 175.465 176.094 -0.510 0.000 1.043 268 V CA -0.311 61.675 62.300 -0.524 0.000 0.888 268 V CB 1.734 32.889 31.823 -1.114 0.000 0.995 268 V HN 0.993 nan 8.190 nan 0.000 0.429 269 C N 4.158 123.112 119.300 -0.577 0.000 2.507 269 C HA 0.693 5.153 4.460 0.000 0.000 0.319 269 C C -0.754 173.968 174.990 -0.448 0.000 1.208 269 C CA -1.015 57.797 59.018 -0.343 0.000 1.619 269 C CB 1.358 28.993 27.740 -0.175 0.000 2.230 269 C HN 0.856 nan 8.230 nan 0.000 0.492 270 W N 1.050 122.366 121.300 0.026 0.000 2.864 270 W HA 0.401 5.061 4.660 0.000 0.000 0.343 270 W C -0.363 176.165 176.519 0.014 0.000 1.109 270 W CA -0.518 56.837 57.345 0.016 0.000 1.192 270 W CB 1.135 30.596 29.460 0.002 0.000 1.426 270 W HN 0.675 nan 8.180 nan 0.000 0.529 271 Q N 1.149 121.091 119.800 0.237 0.000 2.395 271 Q HA 0.264 4.604 4.340 0.000 0.000 0.271 271 Q C 0.476 176.558 176.000 0.137 0.000 1.026 271 Q CA 0.024 55.909 55.803 0.137 0.000 0.900 271 Q CB 0.637 29.436 28.738 0.102 0.000 1.266 271 Q HN 0.435 nan 8.270 nan 0.000 0.430 272 A N 2.035 124.910 122.820 0.092 0.000 2.589 272 A HA 0.144 4.464 4.320 0.000 0.000 0.259 272 A C 1.348 178.980 177.584 0.081 0.000 1.000 272 A CA 0.938 53.021 52.037 0.077 0.000 0.847 272 A CB -1.131 17.895 19.000 0.042 0.000 0.885 272 A HN 1.110 nan 8.150 nan 0.000 0.508 273 G N 1.960 110.821 108.800 0.101 0.000 2.189 273 G HA2 -0.280 3.680 3.960 0.000 0.000 0.267 273 G HA3 -0.280 3.680 3.960 0.000 0.000 0.267 273 G C 0.883 175.827 174.900 0.073 0.000 0.975 273 G CA 1.371 46.530 45.100 0.098 0.000 0.644 273 G HN 2.257 nan 8.290 nan 0.000 0.537 274 T N -1.642 112.944 114.554 0.054 0.000 3.145 274 T HA 0.405 4.755 4.350 0.000 0.000 0.255 274 T C 0.915 175.464 174.700 -0.252 0.000 1.039 274 T CA 0.853 62.938 62.100 -0.024 0.000 0.928 274 T CB 0.206 69.097 68.868 0.039 0.000 1.029 274 T HN 0.377 nan 8.240 nan 0.000 0.554 275 T N 5.936 120.264 114.554 -0.376 0.000 2.849 275 T HA 0.130 4.480 4.350 0.000 0.000 0.289 275 T C -2.113 171.895 174.700 -1.153 0.000 1.010 275 T CA -0.430 61.004 62.100 -1.110 0.000 1.161 275 T CB 0.574 68.675 68.868 -1.278 0.000 0.989 275 T HN 0.273 nan 8.240 nan 0.000 0.523 276 P HA 0.148 nan 4.420 nan 0.000 0.219 276 P C 0.245 177.346 177.300 -0.331 0.000 1.832 276 P CA -0.465 62.292 63.100 -0.572 0.000 1.014 276 P CB -0.265 31.191 31.700 -0.407 0.000 1.939 277 W N 2.324 123.551 121.300 -0.121 0.000 2.305 277 W HA -0.308 4.352 4.660 0.000 0.000 0.308 277 W C 2.176 178.756 176.519 0.102 0.000 1.226 277 W CA 1.713 59.054 57.345 -0.007 0.000 1.253 277 W CB -1.598 27.836 29.460 -0.042 0.000 1.146 277 W HN 0.299 nan 8.180 nan 0.000 0.507 278 N N 1.659 120.508 118.700 0.249 0.000 2.272 278 N HA -0.226 4.514 4.740 0.000 0.000 0.185 278 N C 1.473 177.034 175.510 0.086 0.000 1.014 278 N CA 2.232 55.370 53.050 0.147 0.000 0.870 278 N CB -1.134 37.380 38.487 0.044 0.000 0.975 278 N HN 0.440 nan 8.380 nan 0.000 0.433 279 I N -3.898 116.680 120.570 0.014 0.000 2.761 279 I HA 0.148 4.318 4.170 0.000 0.000 0.261 279 I C -0.285 175.754 176.117 -0.129 0.000 1.198 279 I CA 0.043 61.281 61.300 -0.104 0.000 1.482 279 I CB -0.363 37.502 38.000 -0.224 0.000 1.100 279 I HN -0.154 nan 8.210 nan 0.000 0.445 280 F N 4.118 124.162 119.950 0.157 0.000 2.412 280 F HA 0.452 4.979 4.527 0.000 0.000 0.348 280 F C -1.848 174.115 175.800 0.271 0.000 1.102 280 F CA -2.530 55.629 58.000 0.265 0.000 1.196 280 F CB 0.180 39.335 39.000 0.259 0.000 1.144 280 F HN -0.077 nan 8.300 nan 0.000 0.541 281 P HA 0.232 nan 4.420 nan 0.000 0.278 281 P C -0.792 176.755 177.300 0.411 0.000 1.258 281 P CA -0.316 62.989 63.100 0.342 0.000 0.811 281 P CB 1.613 33.463 31.700 0.250 0.000 1.063 282 V N -0.769 119.310 119.914 0.276 0.000 3.036 282 V HA 0.513 4.633 4.120 0.000 0.000 0.308 282 V C 0.169 176.387 176.094 0.207 0.000 1.070 282 V CA -0.586 61.871 62.300 0.261 0.000 1.056 282 V CB 0.354 32.274 31.823 0.161 0.000 1.084 282 V HN 0.311 nan 8.190 nan 0.000 0.471 283 I N 1.975 122.652 120.570 0.179 0.000 2.466 283 I HA 0.472 4.642 4.170 0.000 0.000 0.289 283 I C -0.274 175.855 176.117 0.021 0.000 1.026 283 I CA -0.191 61.152 61.300 0.071 0.000 1.078 283 I CB 2.093 40.105 38.000 0.021 0.000 1.249 283 I HN 0.692 nan 8.210 nan 0.000 0.429 284 S N 6.997 122.676 115.700 -0.035 0.000 2.473 284 S HA 0.647 5.117 4.470 0.000 0.000 0.307 284 S C -0.484 174.020 174.600 -0.160 0.000 1.094 284 S CA -0.627 57.497 58.200 -0.126 0.000 1.070 284 S CB 1.441 64.543 63.200 -0.162 0.000 1.019 284 S HN 0.355 nan 8.310 nan 0.000 0.480 285 L N 3.605 124.668 121.223 -0.266 0.000 2.305 285 L HA 0.492 4.832 4.340 0.000 0.000 0.284 285 L C -1.298 175.336 176.870 -0.393 0.000 1.013 285 L CA -0.781 53.889 54.840 -0.282 0.000 0.819 285 L CB 0.740 42.614 42.059 -0.308 0.000 1.227 285 L HN 0.611 nan 8.230 nan 0.000 0.417 286 Y N 3.800 123.847 120.300 -0.420 0.000 2.313 286 Y HA 0.489 5.039 4.550 0.000 0.000 0.332 286 Y C 0.089 175.694 175.900 -0.492 0.000 1.071 286 Y CA -0.217 57.608 58.100 -0.460 0.000 1.169 286 Y CB 1.229 39.463 38.460 -0.377 0.000 1.192 286 Y HN 0.381 nan 8.280 nan 0.000 0.487 287 L N 4.038 124.882 121.223 -0.632 0.000 2.334 287 L HA 0.474 4.814 4.340 0.000 0.000 0.273 287 L C -0.014 176.612 176.870 -0.407 0.000 1.013 287 L CA -1.024 53.453 54.840 -0.607 0.000 0.816 287 L CB 1.728 43.209 42.059 -0.963 0.000 1.278 287 L HN 0.611 nan 8.230 nan 0.000 0.431 288 M N 1.605 121.122 119.600 -0.138 0.000 2.252 288 M HA 0.197 4.677 4.480 0.000 0.000 0.348 288 M C 0.478 176.860 176.300 0.136 0.000 1.334 288 M CA 0.297 55.608 55.300 0.019 0.000 1.071 288 M CB 0.591 33.227 32.600 0.061 0.000 1.763 288 M HN 0.706 nan 8.290 nan 0.000 0.452 289 G N 3.373 112.316 108.800 0.238 0.000 2.557 289 G HA2 0.211 4.171 3.960 0.000 0.000 0.292 289 G HA3 0.211 4.171 3.960 0.000 0.000 0.292 289 G C 0.075 175.149 174.900 0.291 0.000 1.237 289 G CA -0.413 44.935 45.100 0.413 0.000 0.978 289 G HN 0.901 nan 8.290 nan 0.000 0.498 290 E N -1.499 118.870 120.200 0.281 0.000 2.230 290 E HA 0.011 4.361 4.350 0.000 0.000 0.192 290 E C 0.535 177.215 176.600 0.133 0.000 0.987 290 E CA 0.130 56.635 56.400 0.176 0.000 0.841 290 E CB 0.332 30.111 29.700 0.131 0.000 0.783 290 E HN 0.096 nan 8.360 nan 0.000 0.481 291 V N 2.686 122.692 119.914 0.153 0.000 2.530 291 V HA 0.014 4.134 4.120 0.000 0.000 0.282 291 V C 0.391 176.555 176.094 0.116 0.000 1.048 291 V CA -0.114 62.257 62.300 0.117 0.000 0.997 291 V CB 1.262 33.157 31.823 0.120 0.000 0.987 291 V HN 0.124 nan 8.190 nan 0.000 0.477 292 T N 6.183 120.788 114.554 0.085 0.000 2.867 292 T HA -0.062 4.288 4.350 0.000 0.000 0.290 292 T C 1.094 175.844 174.700 0.082 0.000 1.025 292 T CA 0.563 62.708 62.100 0.075 0.000 1.146 292 T CB -0.307 68.594 68.868 0.055 0.000 1.024 292 T HN 0.886 nan 8.240 nan 0.000 0.519 293 N N 0.760 119.508 118.700 0.080 0.000 2.713 293 N HA -0.177 4.563 4.740 0.000 0.000 0.251 293 N C -0.054 175.520 175.510 0.107 0.000 1.117 293 N CA 0.997 54.096 53.050 0.080 0.000 0.770 293 N CB -0.606 37.920 38.487 0.064 0.000 1.137 293 N HN 0.794 nan 8.380 nan 0.000 0.566 294 Q N 0.364 120.246 119.800 0.137 0.000 2.342 294 Q HA 0.590 4.930 4.340 0.000 0.000 0.267 294 Q C -0.426 175.706 176.000 0.220 0.000 1.038 294 Q CA -0.504 55.409 55.803 0.184 0.000 0.832 294 Q CB 1.571 30.436 28.738 0.212 0.000 1.323 294 Q HN 0.318 nan 8.270 nan 0.000 0.448 295 S N 1.802 117.655 115.700 0.255 0.000 2.685 295 S HA 0.857 5.327 4.470 0.000 0.000 0.282 295 S C -1.070 173.720 174.600 0.317 0.000 1.159 295 S CA -0.736 57.608 58.200 0.240 0.000 0.833 295 S CB 1.229 64.532 63.200 0.171 0.000 1.151 295 S HN 0.592 nan 8.310 nan 0.000 0.485 296 F N -1.199 118.791 119.950 0.066 0.000 2.664 296 F HA 0.896 5.423 4.527 -0.000 0.000 0.317 296 F C -0.796 174.838 175.800 -0.277 0.000 1.108 296 F CA -1.260 56.626 58.000 -0.190 0.000 0.957 296 F CB 1.289 39.874 39.000 -0.693 0.000 1.365 296 F HN 0.980 nan 8.300 nan 0.000 0.475 297 R N 1.840 122.163 120.500 -0.294 0.000 2.795 297 R HA 0.858 5.198 4.340 0.000 0.000 0.275 297 R C -1.550 174.511 176.300 -0.398 0.000 0.981 297 R CA -0.984 54.698 56.100 -0.697 0.000 0.917 297 R CB 2.553 32.047 30.300 -1.343 0.000 1.202 297 R HN 0.989 nan 8.270 nan 0.000 0.469 298 I N -0.949 119.327 120.570 -0.490 0.000 2.474 298 I HA 0.555 4.726 4.170 0.000 0.000 0.294 298 I C -1.082 174.920 176.117 -0.192 0.000 1.005 298 I CA -0.752 60.304 61.300 -0.406 0.000 1.113 298 I CB 2.591 40.022 38.000 -0.949 0.000 1.289 298 I HN 0.524 nan 8.210 nan 0.000 0.436 299 T N 7.215 121.810 114.554 0.069 0.000 2.812 299 T HA 0.646 4.996 4.350 0.000 0.000 0.282 299 T C -0.153 174.675 174.700 0.213 0.000 0.990 299 T CA -0.443 61.710 62.100 0.088 0.000 0.960 299 T CB 1.505 70.387 68.868 0.023 0.000 0.948 299 T HN 0.648 nan 8.240 nan 0.000 0.438 300 I N 0.714 121.396 120.570 0.186 0.000 2.797 300 I HA 0.731 4.901 4.170 0.000 0.000 0.307 300 I C -0.865 175.356 176.117 0.172 0.000 1.033 300 I CA -1.383 60.012 61.300 0.159 0.000 1.071 300 I CB 1.297 39.427 38.000 0.215 0.000 1.255 300 I HN 0.408 nan 8.210 nan 0.000 0.445 301 L N 2.986 124.263 121.223 0.091 0.000 2.365 301 L HA 0.534 4.874 4.340 0.000 0.000 0.267 301 L C -1.552 175.227 176.870 -0.152 0.000 1.033 301 L CA -1.752 53.115 54.840 0.045 0.000 0.802 301 L CB 1.250 43.293 42.059 -0.028 0.000 1.267 301 L HN 0.421 nan 8.230 nan 0.000 0.457 302 P HA -0.131 nan 4.420 nan 0.000 0.223 302 P C 0.907 177.919 177.300 -0.479 0.000 1.151 302 P CA 1.036 63.579 63.100 -0.928 0.000 0.787 302 P CB 0.292 31.782 31.700 -0.350 0.000 0.788 303 Q N -0.517 119.012 119.800 -0.453 0.000 2.364 303 Q HA -0.159 4.181 4.340 0.000 0.000 0.209 303 Q C 2.114 177.971 176.000 -0.238 0.000 0.977 303 Q CA 1.428 56.883 55.803 -0.579 0.000 0.885 303 Q CB -0.412 27.878 28.738 -0.748 0.000 0.941 303 Q HN 0.306 nan 8.270 nan 0.000 0.464 304 Q N -1.836 117.860 119.800 -0.173 0.000 2.287 304 Q HA -0.012 4.328 4.340 0.000 0.000 0.201 304 Q C 1.161 177.178 176.000 0.030 0.000 0.946 304 Q CA 0.858 56.637 55.803 -0.040 0.000 0.868 304 Q CB 0.045 28.791 28.738 0.014 0.000 0.967 304 Q HN 0.671 nan 8.270 nan 0.000 0.516 305 Y N -1.260 119.050 120.300 0.016 0.000 2.490 305 Y HA 0.387 4.937 4.550 0.000 0.000 0.281 305 Y C -0.210 175.673 175.900 -0.027 0.000 1.174 305 Y CA -0.217 57.865 58.100 -0.030 0.000 1.295 305 Y CB -0.076 38.349 38.460 -0.059 0.000 1.062 305 Y HN -0.166 nan 8.280 nan 0.000 0.522 306 L N 3.125 124.324 121.223 -0.041 0.000 2.277 306 L HA 0.429 4.769 4.340 0.000 0.000 0.284 306 L C -0.016 176.993 176.870 0.231 0.000 1.028 306 L CA -0.670 54.213 54.840 0.072 0.000 0.835 306 L CB 1.278 43.232 42.059 -0.174 0.000 1.215 306 L HN 0.112 nan 8.230 nan 0.000 0.425 307 R N 5.142 125.791 120.500 0.249 0.000 2.267 307 R HA 0.328 4.668 4.340 0.000 0.000 0.319 307 R C -2.426 174.053 176.300 0.298 0.000 1.067 307 R CA -1.394 54.844 56.100 0.231 0.000 0.936 307 R CB 0.949 31.327 30.300 0.131 0.000 1.006 307 R HN 0.218 nan 8.270 nan 0.000 0.452 308 P HA -0.020 nan 4.420 nan 0.000 0.271 308 P C -1.230 176.057 177.300 -0.022 0.000 1.216 308 P CA -0.202 62.917 63.100 0.031 0.000 0.771 308 P CB 1.029 32.761 31.700 0.054 0.000 0.864 309 V N 0.297 120.153 119.914 -0.097 0.000 2.760 309 V HA 0.523 4.643 4.120 0.000 0.000 0.309 309 V C -0.249 175.802 176.094 -0.073 0.000 1.077 309 V CA -1.359 60.912 62.300 -0.049 0.000 0.910 309 V CB 1.782 33.596 31.823 -0.014 0.000 1.008 309 V HN 0.578 nan 8.190 nan 0.000 0.424 310 E N 1.582 121.758 120.200 -0.040 0.000 2.398 310 E HA 0.259 4.609 4.350 0.000 0.000 0.263 310 E C -0.789 175.789 176.600 -0.037 0.000 1.046 310 E CA -0.331 56.048 56.400 -0.034 0.000 0.908 310 E CB 1.026 30.717 29.700 -0.015 0.000 0.963 310 E HN 0.753 nan 8.360 nan 0.000 0.431 311 D N 3.001 123.378 120.400 -0.038 0.000 2.468 311 D HA -0.001 4.639 4.640 0.000 0.000 0.218 311 D C 1.024 177.311 176.300 -0.022 0.000 1.155 311 D CA -0.473 53.507 54.000 -0.034 0.000 0.924 311 D CB 1.046 41.824 40.800 -0.037 0.000 1.029 311 D HN 0.451 nan 8.370 nan 0.000 0.515 312 V N 1.927 121.830 119.914 -0.018 0.000 2.909 312 V HA -0.107 4.013 4.120 0.000 0.000 0.265 312 V C 1.199 177.286 176.094 -0.012 0.000 1.128 312 V CA 1.042 63.334 62.300 -0.013 0.000 1.149 312 V CB -1.544 30.272 31.823 -0.011 0.000 0.725 312 V HN 0.483 nan 8.190 nan 0.000 0.511 313 A N 1.506 124.318 122.820 -0.014 0.000 2.281 313 A HA 0.409 4.729 4.320 0.000 0.000 0.271 313 A C 1.488 179.065 177.584 -0.011 0.000 1.196 313 A CA 0.632 52.661 52.037 -0.012 0.000 0.807 313 A CB -0.185 18.806 19.000 -0.016 0.000 1.138 313 A HN 0.922 nan 8.150 nan 0.000 0.506 314 T N -1.673 112.876 114.554 -0.009 0.000 3.163 314 T HA 0.277 4.627 4.350 0.000 0.000 0.252 314 T C 0.630 175.326 174.700 -0.008 0.000 1.056 314 T CA 0.411 62.506 62.100 -0.008 0.000 0.947 314 T CB -1.065 67.799 68.868 -0.006 0.000 1.016 314 T HN 0.996 nan 8.240 nan 0.000 0.554 315 S N 0.896 116.590 115.700 -0.009 0.000 2.645 315 S HA 0.330 4.800 4.470 0.000 0.000 0.266 315 S C 0.645 175.242 174.600 -0.005 0.000 1.258 315 S CA -0.820 57.377 58.200 -0.006 0.000 0.990 315 S CB 0.944 64.140 63.200 -0.008 0.000 0.967 315 S HN 0.184 nan 8.310 nan 0.000 0.556 316 Q N 0.509 120.309 119.800 0.000 0.000 2.201 316 Q HA 0.303 4.643 4.340 0.000 0.000 0.217 316 Q C -0.840 175.168 176.000 0.014 0.000 0.860 316 Q CA -0.110 55.694 55.803 0.002 0.000 0.984 316 Q CB -0.311 28.429 28.738 0.003 0.000 1.095 316 Q HN 0.640 nan 8.270 nan 0.000 0.477 317 D N 1.334 121.742 120.400 0.013 0.000 2.368 317 D HA 0.073 4.713 4.640 0.000 0.000 0.240 317 D C -0.390 175.925 176.300 0.025 0.000 1.169 317 D CA 0.368 54.388 54.000 0.032 0.000 0.906 317 D CB 0.719 41.526 40.800 0.012 0.000 1.187 317 D HN -0.125 nan 8.370 nan 0.000 0.435 318 D N 0.654 121.101 120.400 0.078 0.000 2.349 318 D HA 0.270 4.910 4.640 0.000 0.000 0.232 318 D C -0.548 175.730 176.300 -0.038 0.000 1.071 318 D CA -0.229 53.789 54.000 0.029 0.000 0.832 318 D CB 0.633 41.559 40.800 0.209 0.000 1.086 318 D HN 0.173 nan 8.370 nan 0.000 0.504 319 C N 2.731 121.831 119.300 -0.333 0.000 2.529 319 C HA 0.711 5.171 4.460 0.000 0.000 0.329 319 C C -0.629 174.006 174.990 -0.592 0.000 1.194 319 C CA -0.732 58.115 59.018 -0.284 0.000 1.779 319 C CB 0.133 27.785 27.740 -0.147 0.000 2.322 319 C HN 0.545 nan 8.230 nan 0.000 0.500 320 Y N -0.354 119.992 120.300 0.077 0.000 2.625 320 Y HA 0.563 5.113 4.550 0.000 0.000 0.338 320 Y C -0.122 175.866 175.900 0.148 0.000 1.123 320 Y CA -1.042 57.134 58.100 0.128 0.000 1.046 320 Y CB 1.214 39.783 38.460 0.182 0.000 1.299 320 Y HN 0.442 nan 8.280 nan 0.000 0.464 321 K N 0.894 121.489 120.400 0.325 0.000 2.259 321 K HA 0.412 4.732 4.320 0.000 0.000 0.249 321 K C -1.566 175.167 176.600 0.222 0.000 0.942 321 K CA -0.961 55.471 56.287 0.241 0.000 0.816 321 K CB 2.019 34.598 32.500 0.132 0.000 1.155 321 K HN 0.532 nan 8.250 nan 0.000 0.428 322 F N 2.027 121.862 119.950 -0.192 0.000 2.502 322 F HA 0.161 4.689 4.527 0.000 0.000 0.371 322 F C 0.394 176.154 175.800 -0.067 0.000 1.083 322 F CA -0.506 57.305 58.000 -0.316 0.000 1.174 322 F CB 0.494 38.924 39.000 -0.950 0.000 1.096 322 F HN 0.601 nan 8.300 nan 0.000 0.545 323 A N 8.114 130.771 122.820 -0.272 0.000 2.797 323 A HA 0.425 4.745 4.320 0.000 0.000 0.287 323 A C -0.021 177.365 177.584 -0.329 0.000 1.369 323 A CA -0.239 51.678 52.037 -0.200 0.000 0.968 323 A CB -1.103 17.876 19.000 -0.035 0.000 1.069 323 A HN 0.629 nan 8.150 nan 0.000 0.571 324 I N 1.115 121.278 120.570 -0.678 0.000 2.466 324 I HA 0.402 4.572 4.170 0.000 0.000 0.289 324 I C -0.096 176.015 176.117 -0.009 0.000 1.026 324 I CA -0.346 60.709 61.300 -0.408 0.000 1.078 324 I CB 2.324 39.950 38.000 -0.623 0.000 1.249 324 I HN 0.335 nan 8.210 nan 0.000 0.429 325 S N 4.540 120.266 115.700 0.045 0.000 2.651 325 S HA 0.529 4.999 4.470 0.000 0.000 0.279 325 S C -1.019 173.288 174.600 -0.489 0.000 1.148 325 S CA -1.058 57.042 58.200 -0.167 0.000 0.837 325 S CB 1.846 64.961 63.200 -0.142 0.000 1.138 325 S HN 0.605 nan 8.310 nan 0.000 0.478 326 Q N 0.463 119.666 119.800 -0.996 0.000 2.299 326 Q HA 0.678 5.018 4.340 0.000 0.000 0.246 326 Q C -0.405 175.423 176.000 -0.286 0.000 0.935 326 Q CA -0.573 54.816 55.803 -0.690 0.000 0.887 326 Q CB 1.077 29.362 28.738 -0.755 0.000 1.223 326 Q HN 0.595 nan 8.270 nan 0.000 0.439 327 S N 0.171 115.774 115.700 -0.161 0.000 2.568 327 S HA 0.418 4.888 4.470 0.000 0.000 0.293 327 S C -0.151 174.387 174.600 -0.104 0.000 1.089 327 S CA -0.247 57.883 58.200 -0.117 0.000 0.945 327 S CB 1.673 64.813 63.200 -0.100 0.000 1.077 327 S HN 0.715 nan 8.310 nan 0.000 0.485 328 S N 0.633 116.265 115.700 -0.113 0.000 2.629 328 S HA 0.147 4.617 4.470 0.000 0.000 0.236 328 S C 0.665 175.149 174.600 -0.192 0.000 1.010 328 S CA 0.335 58.457 58.200 -0.129 0.000 0.981 328 S CB -0.088 63.063 63.200 -0.082 0.000 0.919 328 S HN 0.867 nan 8.310 nan 0.000 0.514 329 T N -1.452 112.990 114.554 -0.186 0.000 3.296 329 T HA 0.632 4.982 4.350 0.000 0.000 0.285 329 T C 0.897 175.451 174.700 -0.244 0.000 1.014 329 T CA 0.053 62.025 62.100 -0.212 0.000 0.920 329 T CB 0.061 68.828 68.868 -0.169 0.000 1.143 329 T HN 1.215 nan 8.240 nan 0.000 0.522 330 G N 1.156 109.811 108.800 -0.242 0.000 2.660 330 G HA2 -0.057 3.903 3.960 0.000 0.000 0.247 330 G HA3 -0.057 3.903 3.960 0.000 0.000 0.247 330 G C -0.450 174.386 174.900 -0.107 0.000 1.328 330 G CA -0.644 44.344 45.100 -0.185 0.000 0.884 330 G HN 0.477 nan 8.290 nan 0.000 0.531 331 T N 0.115 114.635 114.554 -0.056 0.000 2.884 331 T HA 0.503 4.853 4.350 0.000 0.000 0.298 331 T C 0.264 174.932 174.700 -0.054 0.000 0.998 331 T CA 0.174 62.258 62.100 -0.027 0.000 1.124 331 T CB 1.335 70.209 68.868 0.011 0.000 0.931 331 T HN 1.140 nan 8.240 nan 0.000 0.531 332 V N 5.006 124.896 119.914 -0.041 0.000 2.443 332 V HA 0.324 4.444 4.120 0.000 0.000 0.293 332 V C -0.081 176.016 176.094 0.005 0.000 1.021 332 V CA -0.693 61.586 62.300 -0.035 0.000 0.848 332 V CB 1.482 33.273 31.823 -0.052 0.000 0.998 332 V HN 0.899 nan 8.190 nan 0.000 0.424 333 M N 4.596 124.217 119.600 0.035 0.000 2.664 333 M HA 0.382 4.862 4.480 0.000 0.000 0.332 333 M C 0.978 177.334 176.300 0.092 0.000 1.354 333 M CA 0.101 55.441 55.300 0.067 0.000 1.399 333 M CB 0.567 33.221 32.600 0.091 0.000 1.224 333 M HN 0.803 nan 8.290 nan 0.000 0.479 334 G N 0.900 109.743 108.800 0.072 0.000 2.508 334 G HA2 0.466 4.426 3.960 0.000 0.000 0.278 334 G HA3 0.466 4.426 3.960 0.000 0.000 0.278 334 G C 0.914 175.874 174.900 0.101 0.000 1.389 334 G CA 0.030 45.176 45.100 0.077 0.000 1.050 334 G HN 0.705 nan 8.290 nan 0.000 0.522 335 A N -1.049 121.832 122.820 0.102 0.000 1.917 335 A HA -0.097 4.223 4.320 0.000 0.000 0.219 335 A C 2.606 180.260 177.584 0.116 0.000 1.182 335 A CA 3.301 55.413 52.037 0.125 0.000 0.633 335 A CB -1.105 18.008 19.000 0.188 0.000 0.819 335 A HN 1.387 nan 8.150 nan 0.000 0.448 336 V N -2.332 117.645 119.914 0.105 0.000 2.720 336 V HA -0.155 3.965 4.120 0.000 0.000 0.256 336 V C 1.996 178.153 176.094 0.106 0.000 1.082 336 V CA 1.682 64.040 62.300 0.096 0.000 1.101 336 V CB -0.827 31.046 31.823 0.084 0.000 0.693 336 V HN 0.421 nan 8.190 nan 0.000 0.479 337 I N -0.204 120.447 120.570 0.136 0.000 2.339 337 I HA -0.005 4.165 4.170 0.000 0.000 0.245 337 I C 2.646 178.936 176.117 0.288 0.000 1.096 337 I CA 1.571 62.998 61.300 0.212 0.000 1.408 337 I CB -0.983 37.134 38.000 0.194 0.000 1.092 337 I HN 0.305 nan 8.210 nan 0.000 0.423 338 M N 0.271 120.001 119.600 0.218 0.000 2.279 338 M HA -0.188 4.292 4.480 0.000 0.000 0.264 338 M C 1.886 178.244 176.300 0.096 0.000 1.062 338 M CA 1.450 56.871 55.300 0.202 0.000 1.099 338 M CB -0.488 32.181 32.600 0.115 0.000 1.394 338 M HN 0.231 nan 8.290 nan 0.000 0.426 339 E N -0.029 120.189 120.200 0.029 0.000 2.333 339 E HA -0.114 4.236 4.350 0.000 0.000 0.198 339 E C 1.995 178.540 176.600 -0.092 0.000 1.007 339 E CA 0.862 57.239 56.400 -0.039 0.000 0.845 339 E CB -0.159 29.538 29.700 -0.006 0.000 0.766 339 E HN 0.623 nan 8.360 nan 0.000 0.507 340 G N -0.152 108.521 108.800 -0.211 0.000 2.683 340 G HA2 0.040 4.000 3.960 0.000 0.000 0.213 340 G HA3 0.040 4.000 3.960 0.000 0.000 0.213 340 G C 0.213 174.494 174.900 -1.031 0.000 1.142 340 G CA 0.058 44.751 45.100 -0.678 0.000 0.793 340 G HN 0.000 nan 8.290 nan 0.000 0.534 341 F N -2.493 117.488 119.950 0.053 0.000 2.629 341 F HA 0.510 5.037 4.527 0.000 0.000 0.316 341 F C -0.922 174.934 175.800 0.093 0.000 1.081 341 F CA -1.859 56.187 58.000 0.078 0.000 0.954 341 F CB 1.285 40.379 39.000 0.156 0.000 1.337 341 F HN -0.109 nan 8.300 nan 0.000 0.474 342 Y N 1.890 122.262 120.300 0.120 0.000 2.327 342 Y HA 0.664 5.214 4.550 0.000 0.000 0.336 342 Y C -1.016 174.777 175.900 -0.179 0.000 1.035 342 Y CA -1.525 56.561 58.100 -0.022 0.000 1.165 342 Y CB 0.854 39.305 38.460 -0.014 0.000 1.181 342 Y HN 0.304 nan 8.280 nan 0.000 0.494 343 V N 7.307 126.925 119.914 -0.493 0.000 2.409 343 V HA 0.375 4.495 4.120 0.000 0.000 0.291 343 V C -0.733 174.774 176.094 -0.978 0.000 1.020 343 V CA -1.041 60.755 62.300 -0.840 0.000 0.848 343 V CB 1.439 32.831 31.823 -0.718 0.000 0.990 343 V HN 0.557 nan 8.190 nan 0.000 0.430 344 V N 5.522 124.800 119.914 -1.060 0.000 2.333 344 V HA 0.408 4.528 4.120 0.000 0.000 0.274 344 V C -0.427 175.155 176.094 -0.853 0.000 1.028 344 V CA -0.280 61.529 62.300 -0.817 0.000 0.851 344 V CB 0.960 32.446 31.823 -0.562 0.000 1.000 344 V HN 0.711 nan 8.190 nan 0.000 0.456 345 F N 2.955 122.383 119.950 -0.870 0.000 2.451 345 F HA 0.274 4.801 4.527 0.000 0.000 0.356 345 F C 0.881 176.309 175.800 -0.621 0.000 1.178 345 F CA -0.375 57.050 58.000 -0.957 0.000 1.210 345 F CB 0.434 38.319 39.000 -1.858 0.000 1.504 345 F HN 0.425 nan 8.300 nan 0.000 0.598 346 D N 3.213 123.485 120.400 -0.214 0.000 2.517 346 D HA 0.096 4.736 4.640 0.000 0.000 0.220 346 D C 1.389 177.708 176.300 0.030 0.000 1.158 346 D CA 0.088 54.038 54.000 -0.085 0.000 0.992 346 D CB 0.262 41.014 40.800 -0.080 0.000 1.058 346 D HN 0.462 nan 8.370 nan 0.000 0.516 347 R N 1.528 122.083 120.500 0.092 0.000 2.096 347 R HA -0.107 4.233 4.340 0.000 0.000 0.235 347 R C 2.143 178.558 176.300 0.191 0.000 1.127 347 R CA 1.408 57.662 56.100 0.255 0.000 0.968 347 R CB -0.054 30.438 30.300 0.320 0.000 0.861 347 R HN 0.337 nan 8.270 nan 0.000 0.440 348 A N 1.168 124.066 122.820 0.131 0.000 1.940 348 A HA -0.162 4.158 4.320 0.000 0.000 0.219 348 A C 1.762 179.376 177.584 0.050 0.000 1.176 348 A CA 1.366 53.459 52.037 0.093 0.000 0.631 348 A CB -0.197 18.847 19.000 0.073 0.000 0.814 348 A HN 0.234 nan 8.150 nan 0.000 0.446 349 R N -1.799 118.711 120.500 0.016 0.000 2.509 349 R HA 0.219 4.559 4.340 0.000 0.000 0.300 349 R C -0.046 176.259 176.300 0.008 0.000 0.985 349 R CA 0.174 56.262 56.100 -0.020 0.000 1.092 349 R CB 0.151 30.390 30.300 -0.103 0.000 1.237 349 R HN 0.460 nan 8.270 nan 0.000 0.546 350 K N 2.021 122.460 120.400 0.065 0.000 3.257 350 K HA -0.231 4.089 4.320 0.000 0.000 0.270 350 K C -1.099 175.565 176.600 0.106 0.000 0.984 350 K CA 0.801 57.152 56.287 0.106 0.000 0.739 350 K CB -0.654 31.887 32.500 0.068 0.000 1.351 350 K HN 0.459 nan 8.250 nan 0.000 0.463 351 R N -0.131 120.428 120.500 0.098 0.000 2.734 351 R HA 0.625 4.965 4.340 0.000 0.000 0.271 351 R C -1.004 175.352 176.300 0.094 0.000 1.021 351 R CA -1.162 55.010 56.100 0.119 0.000 0.893 351 R CB 1.114 31.458 30.300 0.074 0.000 1.244 351 R HN 0.073 nan 8.270 nan 0.000 0.464 352 I N 1.090 121.722 120.570 0.103 0.000 2.436 352 I HA 0.453 4.623 4.170 0.000 0.000 0.289 352 I C 0.065 176.074 176.117 -0.179 0.000 1.010 352 I CA -0.913 60.267 61.300 -0.200 0.000 1.098 352 I CB 2.295 40.094 38.000 -0.334 0.000 1.266 352 I HN 0.867 nan 8.210 nan 0.000 0.434 353 G N 5.120 113.596 108.800 -0.539 0.000 2.389 353 G HA2 0.726 4.686 3.960 0.000 0.000 0.328 353 G HA3 0.726 4.686 3.960 0.000 0.000 0.328 353 G C -1.305 173.042 174.900 -0.923 0.000 1.133 353 G CA -0.224 44.286 45.100 -0.984 0.000 0.891 353 G HN 0.333 nan 8.290 nan 0.000 0.485 354 F N 0.318 119.925 119.950 -0.572 0.000 2.540 354 F HA 0.723 5.250 4.527 -0.000 0.000 0.317 354 F C 0.394 176.030 175.800 -0.273 0.000 1.104 354 F CA -0.536 57.243 58.000 -0.368 0.000 0.913 354 F CB 2.720 41.538 39.000 -0.304 0.000 1.170 354 F HN 0.720 nan 8.300 nan 0.000 0.450 355 A N 1.568 124.427 122.820 0.065 0.000 2.556 355 A HA 0.754 5.074 4.320 0.000 0.000 0.294 355 A C -1.415 176.386 177.584 0.363 0.000 1.091 355 A CA -0.850 51.274 52.037 0.144 0.000 0.704 355 A CB 1.181 20.122 19.000 -0.100 0.000 1.300 355 A HN 0.455 nan 8.150 nan 0.000 0.406 356 V N 1.785 121.885 119.914 0.310 0.000 2.540 356 V HA 0.208 4.328 4.120 0.000 0.000 0.297 356 V C 1.207 177.395 176.094 0.156 0.000 1.024 356 V CA 0.516 62.907 62.300 0.152 0.000 1.105 356 V CB 1.054 32.904 31.823 0.046 0.000 0.938 356 V HN 0.927 nan 8.190 nan 0.000 0.482 357 S N 4.288 120.016 115.700 0.046 0.000 2.549 357 S HA 0.361 4.831 4.470 0.000 0.000 0.279 357 S C 1.288 175.991 174.600 0.173 0.000 1.321 357 S CA -0.150 58.126 58.200 0.127 0.000 1.054 357 S CB 1.241 64.482 63.200 0.069 0.000 0.899 357 S HN 0.997 nan 8.310 nan 0.000 0.497 358 A N 3.193 126.071 122.820 0.097 0.000 2.216 358 A HA 0.010 4.330 4.320 0.000 0.000 0.214 358 A C 1.665 179.274 177.584 0.042 0.000 1.160 358 A CA 1.043 53.114 52.037 0.056 0.000 0.725 358 A CB -1.064 17.925 19.000 -0.018 0.000 0.784 358 A HN 1.272 nan 8.150 nan 0.000 0.472 359 c N -0.832 117.797 118.600 0.048 0.000 2.849 359 c HA 0.416 4.986 4.570 0.000 0.000 0.271 359 c C 0.606 174.701 174.090 0.009 0.000 1.519 359 c CA -0.490 55.840 56.329 0.002 0.000 1.783 359 c CB -1.899 40.600 42.510 -0.019 0.000 2.869 359 c HN 0.636 nan 8.230 nan 0.000 0.527 360 H N 0.131 119.177 119.070 -0.040 0.000 2.629 360 H HA 0.555 5.111 4.556 0.000 0.000 0.357 360 H C -0.727 174.595 175.328 -0.011 0.000 1.121 360 H CA -0.224 55.780 56.048 -0.073 0.000 1.406 360 H CB 1.008 30.675 29.762 -0.159 0.000 1.456 360 H HN 0.169 nan 8.280 nan 0.000 0.579 361 V N 5.685 125.541 119.914 -0.098 0.000 2.530 361 V HA 0.180 4.300 4.120 0.000 0.000 0.282 361 V C 0.631 176.588 176.094 -0.228 0.000 1.048 361 V CA 0.021 62.181 62.300 -0.234 0.000 0.997 361 V CB 0.373 32.071 31.823 -0.209 0.000 0.987 361 V HN 1.048 nan 8.190 nan 0.000 0.477 362 H N 2.497 121.332 119.070 -0.392 0.000 2.984 362 H HA 0.660 5.216 4.556 0.000 0.000 0.277 362 H C -1.520 173.605 175.328 -0.338 0.000 1.502 362 H CA -0.841 55.001 56.048 -0.343 0.000 1.195 362 H CB 1.689 31.297 29.762 -0.256 0.000 1.866 362 H HN 0.633 nan 8.280 nan 0.000 0.594 363 D N -1.301 119.011 120.400 -0.148 0.000 2.687 363 D HA 0.123 4.763 4.640 0.000 0.000 0.264 363 D C 0.813 177.066 176.300 -0.079 0.000 1.091 363 D CA -0.779 53.104 54.000 -0.194 0.000 1.123 363 D CB 1.327 42.052 40.800 -0.125 0.000 1.407 363 D HN 0.674 nan 8.370 nan 0.000 0.591 364 E N -1.201 118.825 120.200 -0.291 0.000 2.268 364 E HA -0.078 4.272 4.350 0.000 0.000 0.195 364 E C 0.862 177.228 176.600 -0.390 0.000 0.995 364 E CA 0.770 56.931 56.400 -0.399 0.000 0.836 364 E CB -0.106 29.201 29.700 -0.655 0.000 0.763 364 E HN 0.524 nan 8.360 nan 0.000 0.491 365 F N -0.036 119.948 119.950 0.057 0.000 2.530 365 F HA 0.254 4.781 4.527 0.000 0.000 0.292 365 F C 1.092 176.922 175.800 0.051 0.000 1.109 365 F CA 0.079 58.110 58.000 0.052 0.000 1.450 365 F CB 0.464 39.496 39.000 0.054 0.000 1.114 365 F HN -0.298 nan 8.300 nan 0.000 0.560 366 R N -0.339 120.284 120.500 0.205 0.000 2.771 366 R HA 0.532 4.872 4.340 0.000 0.000 0.274 366 R C -0.823 175.528 176.300 0.085 0.000 0.987 366 R CA -0.601 55.581 56.100 0.136 0.000 0.908 366 R CB 2.161 32.548 30.300 0.145 0.000 1.213 366 R HN -0.034 nan 8.270 nan 0.000 0.468 367 T N -1.907 112.673 114.554 0.042 0.000 2.896 367 T HA 0.703 5.053 4.350 0.000 0.000 0.297 367 T C -0.048 174.658 174.700 0.010 0.000 1.108 367 T CA -0.881 61.242 62.100 0.039 0.000 1.004 367 T CB 1.886 70.698 68.868 -0.094 0.000 1.159 367 T HN 0.654 nan 8.240 nan 0.000 0.499 368 A N 1.049 123.792 122.820 -0.129 0.000 2.429 368 A HA 0.775 5.095 4.320 0.000 0.000 0.242 368 A C 0.561 178.036 177.584 -0.181 0.000 1.088 368 A CA -0.054 51.803 52.037 -0.300 0.000 0.784 368 A CB -0.563 17.955 19.000 -0.803 0.000 1.038 368 A HN 1.913 nan 8.150 nan 0.000 0.501 369 A N -0.606 122.223 122.820 0.016 0.000 2.606 369 A HA 0.647 4.967 4.320 0.000 0.000 0.293 369 A C -1.355 176.332 177.584 0.173 0.000 1.082 369 A CA -0.374 51.708 52.037 0.075 0.000 0.685 369 A CB 1.347 20.366 19.000 0.032 0.000 1.284 369 A HN 1.486 nan 8.150 nan 0.000 0.408 370 V N 1.578 121.557 119.914 0.108 0.000 2.524 370 V HA 0.551 4.671 4.120 0.000 0.000 0.297 370 V C -0.682 175.360 176.094 -0.086 0.000 1.035 370 V CA -0.340 61.975 62.300 0.025 0.000 0.867 370 V CB 1.253 33.140 31.823 0.106 0.000 1.004 370 V HN 0.966 nan 8.190 nan 0.000 0.426 371 E N 2.540 122.601 120.200 -0.231 0.000 2.393 371 E HA 0.896 5.246 4.350 0.000 0.000 0.273 371 E C -0.121 176.085 176.600 -0.657 0.000 0.918 371 E CA -0.885 55.327 56.400 -0.314 0.000 0.773 371 E CB 3.071 32.723 29.700 -0.080 0.000 1.275 371 E HN 0.873 nan 8.360 nan 0.000 0.451 372 G N 1.027 109.296 108.800 -0.886 0.000 2.430 372 G HA2 0.444 4.404 3.960 0.000 0.000 0.300 372 G HA3 0.444 4.404 3.960 0.000 0.000 0.300 372 G C -2.999 171.533 174.900 -0.613 0.000 1.330 372 G CA -0.755 43.614 45.100 -1.217 0.000 0.813 372 G HN 0.393 nan 8.290 nan 0.000 0.487 373 P HA 0.768 nan 4.420 nan 0.000 0.283 373 P C -1.589 175.346 177.300 -0.608 0.000 1.271 373 P CA -0.589 62.298 63.100 -0.354 0.000 0.841 373 P CB 1.613 33.397 31.700 0.140 0.000 1.122 374 F N -0.940 119.038 119.950 0.047 0.000 2.529 374 F HA 0.264 4.791 4.527 0.000 0.000 0.320 374 F C 0.237 176.077 175.800 0.066 0.000 1.118 374 F CA -1.151 56.888 58.000 0.066 0.000 0.915 374 F CB 2.032 41.103 39.000 0.118 0.000 1.161 374 F HN -0.083 nan 8.300 nan 0.000 0.445 375 V N 2.850 122.888 119.914 0.207 0.000 2.439 375 V HA 0.290 4.410 4.120 0.000 0.000 0.271 375 V C -0.159 176.005 176.094 0.115 0.000 1.040 375 V CA 0.232 62.612 62.300 0.133 0.000 1.002 375 V CB 0.450 32.328 31.823 0.092 0.000 1.000 375 V HN 0.836 nan 8.190 nan 0.000 0.477 376 T N 6.554 121.166 114.554 0.097 0.000 2.916 376 T HA 0.653 5.003 4.350 0.000 0.000 0.298 376 T C -0.513 174.214 174.700 0.045 0.000 1.031 376 T CA -0.558 61.575 62.100 0.054 0.000 0.993 376 T CB 1.519 70.420 68.868 0.054 0.000 1.045 376 T HN 0.300 nan 8.240 nan 0.000 0.454 377 L N 1.498 122.735 121.223 0.024 0.000 2.334 377 L HA 0.525 4.865 4.340 0.000 0.000 0.270 377 L C -0.164 176.717 176.870 0.017 0.000 1.018 377 L CA -1.093 53.761 54.840 0.023 0.000 0.811 377 L CB 0.705 42.773 42.059 0.015 0.000 1.271 377 L HN 0.619 nan 8.230 nan 0.000 0.443 378 D N 1.438 121.850 120.400 0.019 0.000 2.720 378 D HA -0.217 4.423 4.640 0.000 0.000 0.229 378 D C 0.903 177.216 176.300 0.021 0.000 1.198 378 D CA 0.874 54.885 54.000 0.017 0.000 0.639 378 D CB -0.412 40.392 40.800 0.007 0.000 1.003 378 D HN 0.534 nan 8.370 nan 0.000 0.411 379 M N -0.839 118.780 119.600 0.031 0.000 2.288 379 M HA -0.097 4.383 4.480 0.000 0.000 0.266 379 M C 2.161 178.487 176.300 0.044 0.000 1.072 379 M CA 0.983 56.306 55.300 0.038 0.000 1.132 379 M CB -0.036 32.592 32.600 0.047 0.000 1.386 379 M HN 0.158 nan 8.290 nan 0.000 0.432 380 E N 1.079 121.304 120.200 0.041 0.000 2.171 380 E HA -0.263 4.087 4.350 0.000 0.000 0.197 380 E C 1.214 177.836 176.600 0.037 0.000 0.997 380 E CA 1.297 57.722 56.400 0.041 0.000 0.810 380 E CB 0.009 29.728 29.700 0.031 0.000 0.738 380 E HN 0.385 nan 8.360 nan 0.000 0.467 381 D N -0.314 120.102 120.400 0.027 0.000 2.309 381 D HA -0.103 4.537 4.640 0.000 0.000 0.212 381 D C 1.506 177.825 176.300 0.031 0.000 0.968 381 D CA 0.604 54.615 54.000 0.019 0.000 0.882 381 D CB -0.078 40.726 40.800 0.007 0.000 0.918 381 D HN 0.336 nan 8.370 nan 0.000 0.503 382 C N 0.470 119.799 119.300 0.048 0.000 2.481 382 C HA 0.168 4.628 4.460 0.000 0.000 0.275 382 C C 1.633 176.686 174.990 0.106 0.000 1.419 382 C CA -0.361 58.698 59.018 0.068 0.000 1.773 382 C CB -1.012 26.776 27.740 0.081 0.000 1.862 382 C HN 0.188 nan 8.230 nan 0.000 0.530 383 G N -0.983 107.878 108.800 0.102 0.000 2.483 383 G HA2 0.370 4.330 3.960 0.000 0.000 0.248 383 G HA3 0.370 4.330 3.960 0.000 0.000 0.248 383 G C -0.937 174.065 174.900 0.170 0.000 1.248 383 G CA 0.050 45.233 45.100 0.138 0.000 0.838 383 G HN 0.427 nan 8.290 nan 0.000 0.566 384 Y N 1.775 122.136 120.300 0.101 0.000 2.419 384 Y HA 0.501 5.051 4.550 0.000 0.000 0.328 384 Y C 0.257 176.213 175.900 0.093 0.000 1.162 384 Y CA -0.846 57.322 58.100 0.112 0.000 1.174 384 Y CB 1.366 39.933 38.460 0.177 0.000 1.228 384 Y HN 0.538 nan 8.280 nan 0.000 0.473 385 N N 0.000 118.213 118.700 -0.812 0.000 1.763 385 N HA 0.000 4.740 4.740 0.000 0.000 0.220 385 N CA 0.000 52.746 53.050 -0.507 0.000 0.885 385 N CB 0.000 38.312 38.487 -0.292 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667