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 1m1j_1_C DATA FIRST_RESID 4 DATA SEQUENCE TRENCCILDE RFGSYCPTTC GIADFFNKYR LTTDGELLEI EGLLQQATNS DATA SEQUENCE TGSIEYLIQH IKTIYPSEKQ TLPQSIEQLT QKSKKIIEEI IRYENTILAH DATA SEQUENCE ENTIQQLTDM HIMNSNKITQ LKQKIAQLES HCQEPCKDTA EIQETTGRDc DATA SEQUENCE QDIANKGARK SGLYFIKPQK AKQSFLVYcE IDTYGNGWTV LQRRLDGSED DATA SEQUENCE FRRNWVQYKE GFGHLSPDDT TEFWLGNEKI HLITTQSTLP YALRIELEDW DATA SEQUENCE SGKKGTADYA VFKVGTEEDK YRLTYAYFIG GEAGDAFDGF NFGDDPSDKS DATA SEQUENCE YTYHNGMRFS TFDNDNDNFE GNcAEQDGSG WWMNRcHAGH LNGPYYIGGV DATA SEQUENCE YSRDTGTNSY DNGIIWATWR DRWYSMKKTT MKIIPFNRLS 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.615 174.700 -0.141 0.000 1.109 4 T CA 0.000 62.029 62.100 -0.118 0.000 1.349 4 T CB 0.000 68.824 68.868 -0.073 0.000 0.612 5 R N 0.785 121.221 120.500 -0.107 0.000 2.189 5 R HA 0.054 4.416 4.340 0.036 0.000 0.223 5 R C 1.450 177.705 176.300 -0.076 0.000 1.092 5 R CA 1.950 57.992 56.100 -0.096 0.000 0.989 5 R CB -0.407 29.857 30.300 -0.061 0.000 0.876 5 R HN 0.565 nan 8.270 nan 0.000 0.457 6 E N 0.772 120.934 120.200 -0.064 0.000 2.011 6 E HA -0.090 4.281 4.350 0.036 0.000 0.191 6 E C 1.462 178.031 176.600 -0.051 0.000 0.980 6 E CA 1.637 58.008 56.400 -0.048 0.000 0.814 6 E CB -0.454 29.224 29.700 -0.038 0.000 0.775 6 E HN 0.549 nan 8.360 nan 0.000 0.454 7 N N 0.149 118.816 118.700 -0.055 0.000 2.519 7 N HA -0.121 4.640 4.740 0.036 0.000 0.186 7 N C -0.037 175.435 175.510 -0.062 0.000 1.062 7 N CA 0.508 53.527 53.050 -0.051 0.000 0.910 7 N CB -0.276 38.182 38.487 -0.048 0.000 0.958 7 N HN 0.113 nan 8.380 nan 0.000 0.445 8 C N 2.415 121.661 119.300 -0.089 0.000 2.492 8 C HA 0.383 4.864 4.460 0.036 0.000 0.284 8 C C 2.245 177.177 174.990 -0.097 0.000 1.082 8 C CA -1.254 57.697 59.018 -0.110 0.000 1.555 8 C CB -1.694 25.922 27.740 -0.207 0.000 1.798 8 C HN 0.581 nan 8.230 nan 0.000 0.413 9 C N 4.020 123.284 119.300 -0.059 0.000 2.359 9 C HA -0.155 4.326 4.460 0.036 0.000 0.277 9 C C 1.477 176.438 174.990 -0.047 0.000 1.192 9 C CA 1.459 60.450 59.018 -0.045 0.000 1.759 9 C CB -1.642 26.080 27.740 -0.029 0.000 2.038 9 C HN 0.818 nan 8.230 nan 0.000 0.448 10 I N 0.175 120.722 120.570 -0.039 0.000 2.213 10 I HA 0.444 4.635 4.170 0.036 0.000 0.295 10 I C 0.652 176.756 176.117 -0.023 0.000 1.172 10 I CA -0.480 60.798 61.300 -0.036 0.000 1.443 10 I CB -0.238 37.740 38.000 -0.037 0.000 1.491 10 I HN 0.415 nan 8.210 nan 0.000 0.652 11 L N 4.123 125.311 121.223 -0.058 0.000 2.511 11 L HA 0.523 4.884 4.340 0.036 0.000 0.184 11 L C -0.113 176.800 176.870 0.072 0.000 1.382 11 L CA 0.806 55.595 54.840 -0.085 0.000 3.034 11 L CB 0.003 41.951 42.059 -0.185 0.000 2.913 11 L HN 0.752 nan 8.230 nan 0.000 1.071 12 D N -1.187 119.261 120.400 0.080 0.000 3.643 12 D HA -0.107 4.554 4.640 0.036 0.000 0.217 12 D C 0.338 176.818 176.300 0.300 0.000 1.299 12 D CA 0.375 54.483 54.000 0.180 0.000 0.748 12 D CB -0.553 40.359 40.800 0.186 0.000 0.399 12 D HN 0.520 nan 8.370 nan 0.000 0.163 13 E N 2.153 122.474 120.200 0.201 0.000 2.265 13 E HA -0.076 4.295 4.350 0.036 0.000 0.196 13 E C 1.807 178.523 176.600 0.195 0.000 0.996 13 E CA 0.975 57.486 56.400 0.185 0.000 0.832 13 E CB 0.006 29.766 29.700 0.101 0.000 0.756 13 E HN 0.497 nan 8.360 nan 0.000 0.491 14 R N -0.612 120.016 120.500 0.214 0.000 2.341 14 R HA -0.059 4.302 4.340 0.036 0.000 0.213 14 R C 0.712 176.982 176.300 -0.049 0.000 1.082 14 R CA 0.662 56.805 56.100 0.071 0.000 1.017 14 R CB -0.097 30.216 30.300 0.022 0.000 0.860 14 R HN 0.202 nan 8.270 nan 0.000 0.473 15 F N -0.591 119.385 119.950 0.044 0.000 2.721 15 F HA 0.289 4.838 4.527 0.036 0.000 0.301 15 F C 1.627 177.418 175.800 -0.015 0.000 1.096 15 F CA 0.477 58.475 58.000 -0.002 0.000 1.308 15 F CB 0.547 39.525 39.000 -0.037 0.000 1.086 15 F HN 0.138 nan 8.300 nan 0.000 0.587 16 G N 0.367 109.282 108.800 0.192 0.000 2.499 16 G HA2 -0.211 3.771 3.960 0.036 0.000 0.232 16 G HA3 -0.211 3.771 3.960 0.036 0.000 0.232 16 G C -0.053 174.965 174.900 0.197 0.000 1.251 16 G CA -0.418 44.762 45.100 0.133 0.000 0.917 16 G HN 0.540 nan 8.290 nan 0.000 0.580 17 S N -0.498 115.280 115.700 0.130 0.000 2.603 17 S HA 0.654 5.146 4.470 0.036 0.000 0.268 17 S C -0.676 174.022 174.600 0.164 0.000 1.317 17 S CA -0.145 58.162 58.200 0.178 0.000 1.012 17 S CB 1.463 64.718 63.200 0.091 0.000 0.926 17 S HN 0.906 nan 8.310 nan 0.000 0.539 18 Y N -0.249 120.058 120.300 0.010 0.000 2.335 18 Y HA 0.542 5.113 4.550 0.036 0.000 0.338 18 Y C 0.054 175.948 175.900 -0.010 0.000 0.977 18 Y CA -1.124 56.977 58.100 0.000 0.000 1.114 18 Y CB 1.425 39.879 38.460 -0.010 0.000 1.182 18 Y HN 0.851 nan 8.280 nan 0.000 0.463 19 C N 4.095 123.433 119.300 0.063 0.000 2.626 19 C HA 0.569 5.050 4.460 0.036 0.000 0.310 19 C C -2.006 172.994 174.990 0.016 0.000 1.191 19 C CA -1.746 57.289 59.018 0.029 0.000 1.517 19 C CB 1.271 29.010 27.740 -0.003 0.000 2.102 19 C HN 0.670 nan 8.230 nan 0.000 0.479 20 P HA 0.141 nan 4.420 nan 0.000 0.267 20 P C 0.094 177.393 177.300 -0.002 0.000 1.201 20 P CA 0.271 63.373 63.100 0.003 0.000 0.775 20 P CB 0.383 32.073 31.700 -0.016 0.000 0.854 21 T N -0.293 114.264 114.554 0.004 0.000 2.898 21 T HA 0.130 4.501 4.350 0.036 0.000 0.301 21 T C 1.340 176.044 174.700 0.007 0.000 1.049 21 T CA 0.139 62.239 62.100 0.001 0.000 1.095 21 T CB 0.036 68.907 68.868 0.006 0.000 0.976 21 T HN 0.601 nan 8.240 nan 0.000 0.539 22 T N 1.132 115.686 114.554 0.001 0.000 3.320 22 T HA -0.017 4.355 4.350 0.036 0.000 0.262 22 T C 1.759 176.473 174.700 0.024 0.000 1.187 22 T CA 0.421 62.524 62.100 0.004 0.000 1.038 22 T CB -1.069 67.796 68.868 -0.006 0.000 0.939 22 T HN 0.597 nan 8.240 nan 0.000 0.550 23 C N 0.358 119.677 119.300 0.031 0.000 2.520 23 C HA 0.445 4.926 4.460 0.036 0.000 0.291 23 C C 3.072 178.102 174.990 0.068 0.000 1.364 23 C CA 0.233 59.278 59.018 0.046 0.000 1.781 23 C CB -0.819 26.942 27.740 0.035 0.000 2.171 23 C HN 0.691 nan 8.230 nan 0.000 0.516 24 G N 0.326 109.161 108.800 0.058 0.000 2.598 24 G HA2 -0.033 3.948 3.960 0.036 0.000 0.215 24 G HA3 -0.033 3.948 3.960 0.036 0.000 0.215 24 G C 1.324 176.289 174.900 0.108 0.000 1.131 24 G CA 0.573 45.718 45.100 0.076 0.000 0.785 24 G HN 0.380 nan 8.290 nan 0.000 0.539 25 I N 1.067 121.690 120.570 0.089 0.000 2.494 25 I HA 0.112 4.304 4.170 0.036 0.000 0.250 25 I C 2.959 179.182 176.117 0.176 0.000 1.112 25 I CA 0.967 62.330 61.300 0.104 0.000 1.438 25 I CB -0.872 37.143 38.000 0.024 0.000 1.111 25 I HN 0.213 nan 8.210 nan 0.000 0.431 26 A N 0.217 123.124 122.820 0.145 0.000 2.119 26 A HA -0.181 4.160 4.320 0.036 0.000 0.217 26 A C 2.050 179.779 177.584 0.241 0.000 1.153 26 A CA 1.384 53.547 52.037 0.209 0.000 0.692 26 A CB -0.461 18.620 19.000 0.136 0.000 0.799 26 A HN 0.475 nan 8.150 nan 0.000 0.458 27 D N -0.845 119.674 120.400 0.200 0.000 2.106 27 D HA -0.135 4.527 4.640 0.036 0.000 0.203 27 D C 1.651 178.082 176.300 0.218 0.000 0.977 27 D CA 1.015 55.120 54.000 0.174 0.000 0.844 27 D CB -0.275 40.613 40.800 0.146 0.000 1.002 27 D HN 0.335 nan 8.370 nan 0.000 0.461 28 F N 0.418 120.436 119.950 0.114 0.000 2.365 28 F HA -0.069 4.479 4.527 0.036 0.000 0.300 28 F C 1.775 177.688 175.800 0.188 0.000 1.090 28 F CA 0.616 58.685 58.000 0.116 0.000 1.408 28 F CB -0.321 38.730 39.000 0.084 0.000 1.060 28 F HN -0.071 nan 8.300 nan 0.000 0.534 29 F N 0.570 120.597 119.950 0.129 0.000 2.558 29 F HA 0.012 4.560 4.527 0.036 0.000 0.298 29 F C 1.899 177.739 175.800 0.065 0.000 1.119 29 F CA 1.264 59.320 58.000 0.092 0.000 1.451 29 F CB -0.787 38.278 39.000 0.107 0.000 1.091 29 F HN -0.024 nan 8.300 nan 0.000 0.563 30 N N -0.388 118.257 118.700 -0.092 0.000 2.368 30 N HA -0.112 4.650 4.740 0.036 0.000 0.176 30 N C 1.695 177.085 175.510 -0.199 0.000 1.021 30 N CA 0.242 53.170 53.050 -0.203 0.000 0.888 30 N CB 0.116 38.561 38.487 -0.069 0.000 0.995 30 N HN 0.059 nan 8.380 nan 0.000 0.437 31 K N 0.964 121.264 120.400 -0.167 0.000 2.026 31 K HA -0.183 4.159 4.320 0.036 0.000 0.208 31 K C 1.906 178.367 176.600 -0.233 0.000 1.048 31 K CA 1.279 57.451 56.287 -0.192 0.000 0.929 31 K CB -0.489 31.875 32.500 -0.226 0.000 0.713 31 K HN 0.187 nan 8.250 nan 0.000 0.439 32 Y N 0.986 121.020 120.300 -0.443 0.000 2.163 32 Y HA -0.120 4.452 4.550 0.036 0.000 0.288 32 Y C 2.339 178.051 175.900 -0.313 0.000 1.136 32 Y CA 1.947 59.824 58.100 -0.373 0.000 1.147 32 Y CB -0.248 38.002 38.460 -0.351 0.000 0.987 32 Y HN 0.038 nan 8.280 nan 0.000 0.509 33 R N -0.033 120.225 120.500 -0.403 0.000 2.094 33 R HA -0.208 4.153 4.340 0.036 0.000 0.239 33 R C 1.937 178.012 176.300 -0.375 0.000 1.137 33 R CA 2.221 58.011 56.100 -0.516 0.000 0.943 33 R CB -0.574 29.310 30.300 -0.693 0.000 0.850 33 R HN 0.400 nan 8.270 nan 0.000 0.433 34 L N 0.563 121.611 121.223 -0.290 0.000 1.976 34 L HA -0.168 4.193 4.340 0.036 0.000 0.209 34 L C 2.848 179.597 176.870 -0.202 0.000 1.071 34 L CA 2.532 57.248 54.840 -0.207 0.000 0.746 34 L CB -1.402 40.564 42.059 -0.155 0.000 0.890 34 L HN 0.442 nan 8.230 nan 0.000 0.432 35 T N -4.593 109.835 114.554 -0.210 0.000 2.737 35 T HA -0.228 4.144 4.350 0.036 0.000 0.269 35 T C 1.803 176.374 174.700 -0.215 0.000 1.040 35 T CA 2.032 64.022 62.100 -0.182 0.000 1.142 35 T CB -0.926 67.846 68.868 -0.160 0.000 0.861 35 T HN 0.297 nan 8.240 nan 0.000 0.456 36 T N 1.917 116.272 114.554 -0.332 0.000 2.732 36 T HA -0.072 4.299 4.350 0.036 0.000 0.261 36 T C 1.758 176.322 174.700 -0.226 0.000 1.040 36 T CA 1.318 63.215 62.100 -0.338 0.000 1.145 36 T CB -0.584 67.933 68.868 -0.586 0.000 0.866 36 T HN 0.452 nan 8.240 nan 0.000 0.427 37 D N 1.052 121.320 120.400 -0.219 0.000 2.190 37 D HA -0.086 4.575 4.640 0.036 0.000 0.200 37 D C 2.228 178.460 176.300 -0.114 0.000 0.992 37 D CA 1.253 55.165 54.000 -0.147 0.000 0.854 37 D CB -0.536 40.183 40.800 -0.135 0.000 0.936 37 D HN 0.492 nan 8.370 nan 0.000 0.462 38 G N 1.085 109.813 108.800 -0.122 0.000 2.484 38 G HA2 -0.254 3.727 3.960 0.036 0.000 0.215 38 G HA3 -0.254 3.727 3.960 0.036 0.000 0.215 38 G C 1.501 176.354 174.900 -0.078 0.000 1.219 38 G CA 0.383 45.428 45.100 -0.091 0.000 0.791 38 G HN 0.256 nan 8.290 nan 0.000 0.550 39 E N -0.048 120.099 120.200 -0.087 0.000 2.160 39 E HA -0.063 4.308 4.350 0.036 0.000 0.195 39 E C 2.575 179.139 176.600 -0.059 0.000 0.991 39 E CA 0.445 56.804 56.400 -0.068 0.000 0.810 39 E CB -0.149 29.508 29.700 -0.072 0.000 0.742 39 E HN 0.376 nan 8.360 nan 0.000 0.466 40 L N 0.383 121.564 121.223 -0.070 0.000 2.109 40 L HA -0.136 4.226 4.340 0.036 0.000 0.207 40 L C 2.290 179.134 176.870 -0.044 0.000 1.086 40 L CA 0.405 55.213 54.840 -0.054 0.000 0.760 40 L CB -0.169 41.854 42.059 -0.061 0.000 0.910 40 L HN 0.225 nan 8.230 nan 0.000 0.437 41 L N -0.013 121.181 121.223 -0.048 0.000 2.217 41 L HA -0.172 4.189 4.340 0.036 0.000 0.211 41 L C 2.414 179.264 176.870 -0.032 0.000 1.107 41 L CA 1.476 56.293 54.840 -0.038 0.000 0.783 41 L CB -0.788 41.246 42.059 -0.041 0.000 0.919 41 L HN 0.439 nan 8.230 nan 0.000 0.442 42 E N 0.432 120.611 120.200 -0.035 0.000 2.072 42 E HA -0.176 4.196 4.350 0.036 0.000 0.190 42 E C 2.348 178.934 176.600 -0.023 0.000 0.982 42 E CA 0.829 57.212 56.400 -0.028 0.000 0.803 42 E CB 0.112 29.793 29.700 -0.031 0.000 0.755 42 E HN 0.423 nan 8.360 nan 0.000 0.453 43 I N 1.206 121.761 120.570 -0.024 0.000 2.252 43 I HA -0.211 3.980 4.170 0.036 0.000 0.245 43 I C 2.124 178.231 176.117 -0.016 0.000 1.102 43 I CA 1.130 62.419 61.300 -0.019 0.000 1.385 43 I CB -0.226 37.763 38.000 -0.020 0.000 1.064 43 I HN 0.137 nan 8.210 nan 0.000 0.414 44 E N 0.746 120.936 120.200 -0.018 0.000 2.333 44 E HA -0.131 4.241 4.350 0.036 0.000 0.198 44 E C 2.151 178.744 176.600 -0.012 0.000 1.007 44 E CA 0.907 57.298 56.400 -0.014 0.000 0.845 44 E CB -0.137 29.553 29.700 -0.016 0.000 0.766 44 E HN 0.616 nan 8.360 nan 0.000 0.507 45 G N 1.162 109.954 108.800 -0.014 0.000 2.473 45 G HA2 -0.176 3.805 3.960 0.036 0.000 0.212 45 G HA3 -0.176 3.805 3.960 0.036 0.000 0.212 45 G C 1.423 176.318 174.900 -0.009 0.000 1.211 45 G CA 0.063 45.156 45.100 -0.011 0.000 0.813 45 G HN 0.029 nan 8.290 nan 0.000 0.541 46 L N 0.259 121.477 121.223 -0.010 0.000 2.051 46 L HA -0.098 4.263 4.340 0.036 0.000 0.214 46 L C 2.678 179.544 176.870 -0.006 0.000 1.076 46 L CA 1.146 55.981 54.840 -0.008 0.000 0.758 46 L CB -0.929 41.125 42.059 -0.008 0.000 0.890 46 L HN 0.223 nan 8.230 nan 0.000 0.433 47 L N -0.867 120.352 121.223 -0.006 0.000 1.994 47 L HA -0.233 4.128 4.340 0.036 0.000 0.208 47 L C 2.653 179.522 176.870 -0.002 0.000 1.071 47 L CA 1.789 56.626 54.840 -0.004 0.000 0.745 47 L CB -0.775 41.281 42.059 -0.005 0.000 0.892 47 L HN 0.368 nan 8.230 nan 0.000 0.431 48 Q N -0.283 119.516 119.800 -0.002 0.000 2.047 48 Q HA -0.316 4.045 4.340 0.036 0.000 0.211 48 Q C 2.200 178.202 176.000 0.003 0.000 1.005 48 Q CA 2.618 58.422 55.803 0.001 0.000 0.866 48 Q CB -0.513 28.224 28.738 -0.001 0.000 0.938 48 Q HN 0.664 nan 8.270 nan 0.000 0.414 49 Q N -0.824 118.977 119.800 0.001 0.000 2.050 49 Q HA -0.135 4.226 4.340 0.036 0.000 0.202 49 Q C 2.132 178.134 176.000 0.003 0.000 0.980 49 Q CA 1.372 57.176 55.803 0.003 0.000 0.840 49 Q CB -0.376 28.362 28.738 0.000 0.000 0.898 49 Q HN 0.556 nan 8.270 nan 0.000 0.424 50 A N 1.231 124.051 122.820 0.000 0.000 1.917 50 A HA -0.230 4.111 4.320 0.036 0.000 0.219 50 A C 2.306 179.890 177.584 -0.001 0.000 1.182 50 A CA 2.256 54.292 52.037 -0.001 0.000 0.633 50 A CB -1.141 17.857 19.000 -0.003 0.000 0.819 50 A HN 0.573 nan 8.150 nan 0.000 0.448 51 T N -2.902 111.653 114.554 0.002 0.000 3.072 51 T HA -0.050 4.322 4.350 0.036 0.000 0.266 51 T C 1.589 176.297 174.700 0.013 0.000 1.127 51 T CA 1.178 63.279 62.100 0.003 0.000 1.107 51 T CB -0.350 68.521 68.868 0.006 0.000 0.910 51 T HN 0.483 nan 8.240 nan 0.000 0.513 52 N N 1.587 120.297 118.700 0.017 0.000 2.305 52 N HA -0.064 4.698 4.740 0.036 0.000 0.179 52 N C 2.012 177.540 175.510 0.031 0.000 1.019 52 N CA 1.457 54.526 53.050 0.031 0.000 0.869 52 N CB -0.034 38.468 38.487 0.025 0.000 1.000 52 N HN 0.604 nan 8.380 nan 0.000 0.431 53 S N -1.241 114.468 115.700 0.016 0.000 2.607 53 S HA 0.010 4.501 4.470 0.036 0.000 0.224 53 S C 1.711 176.310 174.600 -0.001 0.000 0.969 53 S CA 0.774 58.981 58.200 0.012 0.000 0.927 53 S CB 0.013 63.217 63.200 0.006 0.000 0.772 53 S HN 0.152 nan 8.310 nan 0.000 0.533 54 T N 0.692 115.241 114.554 -0.009 0.000 3.031 54 T HA 0.257 4.628 4.350 0.036 0.000 0.254 54 T C 1.720 176.378 174.700 -0.069 0.000 1.060 54 T CA 1.037 63.118 62.100 -0.032 0.000 1.135 54 T CB -0.610 68.242 68.868 -0.028 0.000 0.896 54 T HN 0.588 nan 8.240 nan 0.000 0.472 55 G N 0.228 109.000 108.800 -0.046 0.000 2.395 55 G HA2 -0.081 3.900 3.960 0.036 0.000 0.214 55 G HA3 -0.081 3.900 3.960 0.036 0.000 0.214 55 G C 1.888 176.710 174.900 -0.130 0.000 1.177 55 G CA 0.884 45.916 45.100 -0.112 0.000 0.794 55 G HN 0.468 nan 8.290 nan 0.000 0.532 56 S N 0.736 116.474 115.700 0.065 0.000 2.368 56 S HA -0.160 4.332 4.470 0.036 0.000 0.226 56 S C 2.276 176.897 174.600 0.035 0.000 1.044 56 S CA 1.275 59.551 58.200 0.128 0.000 1.062 56 S CB -0.330 62.918 63.200 0.079 0.000 0.931 56 S HN 0.377 nan 8.310 nan 0.000 0.440 57 I N 1.500 122.055 120.570 -0.024 0.000 2.151 57 I HA -0.268 3.923 4.170 0.036 0.000 0.243 57 I C 2.521 178.589 176.117 -0.081 0.000 1.080 57 I CA 1.535 62.812 61.300 -0.037 0.000 1.339 57 I CB -0.510 37.465 38.000 -0.041 0.000 1.039 57 I HN 0.387 nan 8.210 nan 0.000 0.409 58 E N -0.167 119.910 120.200 -0.204 0.000 2.160 58 E HA -0.234 4.137 4.350 0.036 0.000 0.195 58 E C 2.030 178.473 176.600 -0.261 0.000 0.991 58 E CA 1.432 57.660 56.400 -0.288 0.000 0.810 58 E CB -0.160 29.263 29.700 -0.461 0.000 0.742 58 E HN 0.624 nan 8.360 nan 0.000 0.466 59 Y N -0.052 120.261 120.300 0.021 0.000 2.475 59 Y HA -0.051 4.520 4.550 0.036 0.000 0.289 59 Y C 2.144 178.071 175.900 0.044 0.000 1.121 59 Y CA -0.179 57.938 58.100 0.029 0.000 1.257 59 Y CB 0.266 38.734 38.460 0.014 0.000 1.026 59 Y HN 0.036 nan 8.280 nan 0.000 0.555 60 L N -0.240 121.065 121.223 0.136 0.000 2.131 60 L HA -0.128 4.233 4.340 0.036 0.000 0.206 60 L C 2.093 179.035 176.870 0.121 0.000 1.087 60 L CA 1.491 56.395 54.840 0.106 0.000 0.767 60 L CB -0.863 41.229 42.059 0.056 0.000 0.917 60 L HN 0.354 nan 8.230 nan 0.000 0.441 61 I N -0.349 120.265 120.570 0.073 0.000 2.179 61 I HA -0.341 3.850 4.170 0.036 0.000 0.242 61 I C 2.645 178.810 176.117 0.078 0.000 1.088 61 I CA 1.159 62.495 61.300 0.060 0.000 1.357 61 I CB -0.257 37.754 38.000 0.018 0.000 1.051 61 I HN 0.357 nan 8.210 nan 0.000 0.409 62 Q N -0.200 119.654 119.800 0.090 0.000 2.030 62 Q HA -0.282 4.079 4.340 0.036 0.000 0.204 62 Q C 2.329 178.392 176.000 0.104 0.000 0.986 62 Q CA 1.804 57.664 55.803 0.095 0.000 0.843 62 Q CB -0.479 28.336 28.738 0.129 0.000 0.904 62 Q HN 0.580 nan 8.270 nan 0.000 0.420 63 H N 0.863 119.967 119.070 0.057 0.000 2.387 63 H HA -0.104 4.473 4.556 0.036 0.000 0.299 63 H C 1.882 177.224 175.328 0.023 0.000 1.099 63 H CA 1.308 57.378 56.048 0.037 0.000 1.315 63 H CB -0.014 29.771 29.762 0.037 0.000 1.380 63 H HN 0.252 nan 8.280 nan 0.000 0.513 64 I N 0.741 121.385 120.570 0.122 0.000 2.361 64 I HA -0.225 3.966 4.170 0.036 0.000 0.251 64 I C 2.048 178.174 176.117 0.015 0.000 1.133 64 I CA 1.151 62.495 61.300 0.075 0.000 1.413 64 I CB -0.110 37.958 38.000 0.114 0.000 1.073 64 I HN 0.145 nan 8.210 nan 0.000 0.424 65 K N -0.083 120.327 120.400 0.016 0.000 2.525 65 K HA 0.004 4.345 4.320 0.036 0.000 0.192 65 K C 1.418 178.004 176.600 -0.023 0.000 1.029 65 K CA 0.672 56.971 56.287 0.020 0.000 1.029 65 K CB 0.055 32.571 32.500 0.025 0.000 0.814 65 K HN 0.283 nan 8.250 nan 0.000 0.503 66 T N 0.638 115.125 114.554 -0.112 0.000 3.000 66 T HA 0.096 4.468 4.350 0.036 0.000 0.248 66 T C 1.654 176.229 174.700 -0.208 0.000 1.034 66 T CA -0.091 61.911 62.100 -0.163 0.000 1.060 66 T CB 0.225 68.944 68.868 -0.249 0.000 0.983 66 T HN 0.002 nan 8.240 nan 0.000 0.482 67 I N 0.824 121.230 120.570 -0.274 0.000 2.118 67 I HA -0.127 4.064 4.170 0.036 0.000 0.241 67 I C 0.553 176.427 176.117 -0.404 0.000 1.070 67 I CA 1.476 62.565 61.300 -0.351 0.000 1.327 67 I CB -0.924 36.858 38.000 -0.363 0.000 1.034 67 I HN 0.249 nan 8.210 nan 0.000 0.405 68 Y N 1.608 121.879 120.300 -0.048 0.000 2.336 68 Y HA 0.305 4.876 4.550 0.036 0.000 0.335 68 Y C -1.644 174.239 175.900 -0.029 0.000 1.046 68 Y CA -2.719 55.364 58.100 -0.030 0.000 1.198 68 Y CB -0.333 38.115 38.460 -0.019 0.000 1.182 68 Y HN 0.085 nan 8.280 nan 0.000 0.502 69 P HA 0.090 nan 4.420 nan 0.000 0.269 69 P C 0.087 177.427 177.300 0.066 0.000 1.209 69 P CA 0.139 63.278 63.100 0.064 0.000 0.776 69 P CB 0.865 32.597 31.700 0.054 0.000 0.876 70 S N 0.452 116.174 115.700 0.036 0.000 2.539 70 S HA 0.017 4.508 4.470 0.036 0.000 0.221 70 S C 0.933 175.545 174.600 0.020 0.000 0.987 70 S CA 0.029 58.246 58.200 0.027 0.000 0.929 70 S CB -0.004 63.207 63.200 0.018 0.000 0.832 70 S HN 0.484 nan 8.310 nan 0.000 0.492 71 E N 1.153 121.366 120.200 0.021 0.000 2.476 71 E HA 0.152 4.523 4.350 0.036 0.000 0.199 71 E C 0.832 177.443 176.600 0.019 0.000 1.021 71 E CA 0.042 56.451 56.400 0.015 0.000 0.907 71 E CB 0.123 29.830 29.700 0.011 0.000 0.974 71 E HN 0.449 nan 8.360 nan 0.000 0.489 72 K N 1.007 121.424 120.400 0.029 0.000 3.606 72 K HA -0.309 4.033 4.320 0.036 0.000 0.279 72 K C -0.519 176.100 176.600 0.031 0.000 1.137 72 K CA 1.544 57.850 56.287 0.032 0.000 1.058 72 K CB -0.936 31.577 32.500 0.021 0.000 1.343 72 K HN 0.200 nan 8.250 nan 0.000 0.462 73 Q N 0.007 119.821 119.800 0.023 0.000 2.455 73 Q HA -0.136 4.225 4.340 0.036 0.000 0.343 73 Q C -1.108 174.902 176.000 0.016 0.000 1.458 73 Q CA 1.073 56.887 55.803 0.018 0.000 0.923 73 Q CB -1.709 27.041 28.738 0.021 0.000 1.149 73 Q HN 0.399 nan 8.270 nan 0.000 0.357 74 T N 1.650 116.211 114.554 0.013 0.000 3.462 74 T HA 0.271 4.643 4.350 0.036 0.000 0.257 74 T C 0.331 175.036 174.700 0.009 0.000 1.015 74 T CA -0.170 61.937 62.100 0.011 0.000 1.135 74 T CB -0.081 68.792 68.868 0.008 0.000 1.061 74 T HN 0.233 nan 8.240 nan 0.000 0.772 75 L N 4.172 125.401 121.223 0.010 0.000 2.436 75 L HA 0.361 4.723 4.340 0.036 0.000 0.265 75 L C -1.906 174.969 176.870 0.008 0.000 1.168 75 L CA -2.021 52.824 54.840 0.009 0.000 0.815 75 L CB 0.237 42.302 42.059 0.010 0.000 1.109 75 L HN 0.205 nan 8.230 nan 0.000 0.462 76 P HA -0.076 nan 4.420 nan 0.000 0.242 76 P C -1.374 175.930 177.300 0.007 0.000 1.116 76 P CA 0.548 63.652 63.100 0.006 0.000 0.954 76 P CB -0.233 31.471 31.700 0.006 0.000 0.908 77 Q N -0.221 119.583 119.800 0.006 0.000 3.050 77 Q HA -0.156 4.206 4.340 0.036 0.000 0.074 77 Q C 0.318 176.323 176.000 0.008 0.000 1.613 77 Q CA 0.425 56.232 55.803 0.006 0.000 0.348 77 Q CB -1.082 27.660 28.738 0.006 0.000 0.599 77 Q HN 0.457 nan 8.270 nan 0.000 0.321 78 S N 1.389 117.094 115.700 0.008 0.000 2.206 78 S HA 0.373 4.864 4.470 0.036 0.000 0.233 78 S C 1.110 175.716 174.600 0.009 0.000 1.255 78 S CA -0.113 58.093 58.200 0.010 0.000 1.010 78 S CB 0.454 63.660 63.200 0.010 0.000 0.970 78 S HN 0.561 nan 8.310 nan 0.000 0.437 79 I N 0.886 121.461 120.570 0.009 0.000 2.499 79 I HA 0.121 4.313 4.170 0.036 0.000 0.243 79 I C 2.457 178.578 176.117 0.006 0.000 1.085 79 I CA 1.043 62.348 61.300 0.008 0.000 1.422 79 I CB -1.622 36.383 38.000 0.009 0.000 1.165 79 I HN 0.744 nan 8.210 nan 0.000 0.440 80 E N 0.696 120.898 120.200 0.004 0.000 2.396 80 E HA -0.237 4.135 4.350 0.036 0.000 0.200 80 E C 1.925 178.527 176.600 0.002 0.000 1.023 80 E CA 0.937 57.339 56.400 0.002 0.000 0.857 80 E CB 0.214 29.914 29.700 0.000 0.000 0.775 80 E HN 0.532 nan 8.360 nan 0.000 0.525 81 Q N -0.530 119.272 119.800 0.003 0.000 2.204 81 Q HA 0.014 4.375 4.340 0.036 0.000 0.198 81 Q C 2.149 178.152 176.000 0.004 0.000 0.946 81 Q CA 0.531 56.336 55.803 0.003 0.000 0.859 81 Q CB 0.234 28.975 28.738 0.004 0.000 0.946 81 Q HN 0.320 nan 8.270 nan 0.000 0.474 82 L N 0.733 121.959 121.223 0.005 0.000 2.313 82 L HA -0.074 4.288 4.340 0.036 0.000 0.214 82 L C 2.552 179.425 176.870 0.005 0.000 1.119 82 L CA 1.263 56.107 54.840 0.006 0.000 0.809 82 L CB -0.366 41.697 42.059 0.007 0.000 0.933 82 L HN 0.392 nan 8.230 nan 0.000 0.449 83 T N -3.465 111.091 114.554 0.004 0.000 2.852 83 T HA -0.230 4.142 4.350 0.036 0.000 0.256 83 T C 1.761 176.462 174.700 0.002 0.000 1.038 83 T CA 0.958 63.060 62.100 0.004 0.000 1.141 83 T CB -0.163 68.707 68.868 0.003 0.000 0.869 83 T HN 0.295 nan 8.240 nan 0.000 0.439 84 Q N 1.199 121.000 119.800 0.001 0.000 2.119 84 Q HA -0.074 4.288 4.340 0.036 0.000 0.201 84 Q C 2.454 178.454 176.000 0.000 0.000 0.972 84 Q CA 1.240 57.043 55.803 0.000 0.000 0.847 84 Q CB -0.206 28.532 28.738 -0.001 0.000 0.903 84 Q HN 0.618 nan 8.270 nan 0.000 0.433 85 K N -0.310 120.092 120.400 0.002 0.000 2.097 85 K HA -0.113 4.229 4.320 0.036 0.000 0.206 85 K C 1.930 178.533 176.600 0.005 0.000 1.049 85 K CA 1.588 57.877 56.287 0.003 0.000 0.933 85 K CB -0.015 32.487 32.500 0.005 0.000 0.717 85 K HN 0.128 nan 8.250 nan 0.000 0.442 86 S N 0.624 116.327 115.700 0.005 0.000 2.414 86 S HA 0.006 4.497 4.470 0.036 0.000 0.227 86 S C 1.530 176.134 174.600 0.006 0.000 1.022 86 S CA 0.785 58.989 58.200 0.007 0.000 0.958 86 S CB 0.050 63.254 63.200 0.007 0.000 0.797 86 S HN 0.320 nan 8.310 nan 0.000 0.493 87 K N 0.991 121.393 120.400 0.003 0.000 2.211 87 K HA 0.042 4.383 4.320 0.036 0.000 0.203 87 K C 1.985 178.584 176.600 -0.002 0.000 1.050 87 K CA 0.681 56.968 56.287 0.001 0.000 0.945 87 K CB 0.045 32.545 32.500 -0.001 0.000 0.732 87 K HN 0.122 nan 8.250 nan 0.000 0.451 88 K N 0.779 121.178 120.400 -0.003 0.000 2.076 88 K HA 0.017 4.358 4.320 0.036 0.000 0.204 88 K C 2.051 178.648 176.600 -0.006 0.000 1.051 88 K CA 0.761 57.044 56.287 -0.008 0.000 0.949 88 K CB -0.014 32.481 32.500 -0.008 0.000 0.726 88 K HN 0.151 nan 8.250 nan 0.000 0.443 89 I N 1.186 121.759 120.570 0.005 0.000 2.286 89 I HA -0.270 3.921 4.170 0.036 0.000 0.248 89 I C 2.276 178.406 176.117 0.021 0.000 1.115 89 I CA 1.131 62.441 61.300 0.017 0.000 1.392 89 I CB -0.237 37.778 38.000 0.025 0.000 1.065 89 I HN 0.090 nan 8.210 nan 0.000 0.418 90 I N 0.645 121.223 120.570 0.014 0.000 2.361 90 I HA -0.281 3.910 4.170 0.036 0.000 0.251 90 I C 2.347 178.468 176.117 0.007 0.000 1.133 90 I CA 1.459 62.767 61.300 0.015 0.000 1.413 90 I CB -0.276 37.729 38.000 0.009 0.000 1.073 90 I HN 0.294 nan 8.210 nan 0.000 0.424 91 E N 0.392 120.588 120.200 -0.007 0.000 2.072 91 E HA -0.188 4.183 4.350 0.036 0.000 0.190 91 E C 2.032 178.606 176.600 -0.044 0.000 0.982 91 E CA 0.757 57.144 56.400 -0.023 0.000 0.803 91 E CB -0.059 29.623 29.700 -0.030 0.000 0.755 91 E HN 0.474 nan 8.360 nan 0.000 0.453 92 E N 0.885 121.053 120.200 -0.054 0.000 2.058 92 E HA -0.208 4.163 4.350 0.036 0.000 0.194 92 E C 2.211 178.770 176.600 -0.067 0.000 0.997 92 E CA 0.936 57.259 56.400 -0.128 0.000 0.801 92 E CB -0.142 29.507 29.700 -0.086 0.000 0.746 92 E HN 0.292 nan 8.360 nan 0.000 0.450 93 I N 0.893 121.511 120.570 0.080 0.000 2.208 93 I HA -0.303 3.889 4.170 0.036 0.000 0.245 93 I C 2.418 178.608 176.117 0.122 0.000 1.097 93 I CA 1.095 62.501 61.300 0.178 0.000 1.363 93 I CB -0.274 37.791 38.000 0.108 0.000 1.051 93 I HN 0.140 nan 8.210 nan 0.000 0.413 94 I N 0.211 120.807 120.570 0.045 0.000 2.163 94 I HA -0.239 3.953 4.170 0.036 0.000 0.240 94 I C 2.525 178.650 176.117 0.013 0.000 1.081 94 I CA 0.987 62.303 61.300 0.026 0.000 1.353 94 I CB -0.409 37.593 38.000 0.005 0.000 1.054 94 I HN 0.163 nan 8.210 nan 0.000 0.407 95 R N 0.186 120.662 120.500 -0.041 0.000 2.249 95 R HA -0.178 4.184 4.340 0.036 0.000 0.230 95 R C 1.871 178.126 176.300 -0.075 0.000 1.121 95 R CA 1.231 57.279 56.100 -0.087 0.000 0.997 95 R CB -0.977 29.225 30.300 -0.162 0.000 0.867 95 R HN 0.516 nan 8.270 nan 0.000 0.465 96 Y N 0.573 120.853 120.300 -0.035 0.000 2.561 96 Y HA -0.152 4.419 4.550 0.036 0.000 0.291 96 Y C 2.308 178.168 175.900 -0.066 0.000 1.141 96 Y CA 0.113 58.181 58.100 -0.053 0.000 1.303 96 Y CB 0.203 38.633 38.460 -0.050 0.000 1.015 96 Y HN 0.072 nan 8.280 nan 0.000 0.547 97 E N 1.166 121.427 120.200 0.101 0.000 2.026 97 E HA -0.286 4.085 4.350 0.036 0.000 0.206 97 E C 1.382 177.993 176.600 0.018 0.000 1.028 97 E CA 2.191 58.617 56.400 0.042 0.000 0.845 97 E CB -0.547 29.167 29.700 0.024 0.000 0.772 97 E HN 0.457 nan 8.360 nan 0.000 0.462 98 N N -1.116 117.592 118.700 0.013 0.000 2.314 98 N HA -0.228 4.533 4.740 0.036 0.000 0.191 98 N C 1.536 177.042 175.510 -0.007 0.000 1.007 98 N CA 1.509 54.562 53.050 0.004 0.000 0.883 98 N CB -0.235 38.254 38.487 0.003 0.000 0.969 98 N HN 0.447 nan 8.380 nan 0.000 0.441 99 T N -1.642 112.902 114.554 -0.018 0.000 3.040 99 T HA 0.170 4.541 4.350 0.036 0.000 0.252 99 T C 1.752 176.271 174.700 -0.302 0.000 1.064 99 T CA -0.088 61.943 62.100 -0.114 0.000 1.110 99 T CB -0.014 68.815 68.868 -0.065 0.000 0.921 99 T HN 0.085 nan 8.240 nan 0.000 0.480 100 I N 1.024 121.486 120.570 -0.180 0.000 2.252 100 I HA -0.033 4.158 4.170 0.036 0.000 0.245 100 I C 2.500 178.569 176.117 -0.080 0.000 1.102 100 I CA 1.093 62.288 61.300 -0.175 0.000 1.385 100 I CB -0.355 37.593 38.000 -0.085 0.000 1.064 100 I HN 0.222 nan 8.210 nan 0.000 0.414 101 L N 0.609 121.809 121.223 -0.039 0.000 2.017 101 L HA -0.202 4.160 4.340 0.036 0.000 0.208 101 L C 2.937 179.824 176.870 0.028 0.000 1.073 101 L CA 1.375 56.216 54.840 0.001 0.000 0.745 101 L CB -0.745 41.316 42.059 0.004 0.000 0.894 101 L HN 0.250 nan 8.230 nan 0.000 0.432 102 A N -0.527 122.310 122.820 0.027 0.000 1.892 102 A HA -0.276 4.065 4.320 0.036 0.000 0.218 102 A C 2.016 179.710 177.584 0.183 0.000 1.188 102 A CA 1.876 53.968 52.037 0.091 0.000 0.631 102 A CB -1.079 17.984 19.000 0.106 0.000 0.822 102 A HN 0.533 nan 8.150 nan 0.000 0.447 103 H N -1.368 117.707 119.070 0.008 0.000 2.423 103 H HA -0.073 4.505 4.556 0.036 0.000 0.297 103 H C 2.104 177.430 175.328 -0.002 0.000 1.075 103 H CA 0.711 56.759 56.048 0.000 0.000 1.342 103 H CB 0.141 29.898 29.762 -0.008 0.000 1.395 103 H HN 0.454 nan 8.280 nan 0.000 0.530 104 E N 1.173 121.448 120.200 0.125 0.000 2.038 104 E HA -0.158 4.214 4.350 0.036 0.000 0.195 104 E C 1.911 178.541 176.600 0.051 0.000 1.000 104 E CA 0.909 57.348 56.400 0.065 0.000 0.803 104 E CB -0.310 29.413 29.700 0.039 0.000 0.750 104 E HN 0.413 nan 8.360 nan 0.000 0.448 105 N N -0.169 118.563 118.700 0.053 0.000 2.069 105 N HA -0.149 4.612 4.740 0.036 0.000 0.191 105 N C 1.889 177.420 175.510 0.035 0.000 1.031 105 N CA 2.485 55.560 53.050 0.040 0.000 0.852 105 N CB -0.391 38.120 38.487 0.040 0.000 1.018 105 N HN 0.301 nan 8.380 nan 0.000 0.423 106 T N -1.507 113.071 114.554 0.040 0.000 2.867 106 T HA -0.010 4.362 4.350 0.036 0.000 0.268 106 T C 1.933 176.638 174.700 0.008 0.000 1.057 106 T CA 0.761 62.871 62.100 0.017 0.000 1.136 106 T CB -0.488 68.380 68.868 -0.000 0.000 0.874 106 T HN 0.157 nan 8.240 nan 0.000 0.466 107 I N 0.925 121.502 120.570 0.012 0.000 2.315 107 I HA -0.150 4.041 4.170 0.036 0.000 0.248 107 I C 3.071 179.194 176.117 0.011 0.000 1.117 107 I CA 1.064 62.366 61.300 0.003 0.000 1.404 107 I CB -0.345 37.660 38.000 0.008 0.000 1.071 107 I HN 0.248 nan 8.210 nan 0.000 0.419 108 Q N 0.561 120.372 119.800 0.018 0.000 2.020 108 Q HA -0.231 4.131 4.340 0.036 0.000 0.202 108 Q C 2.172 178.185 176.000 0.021 0.000 0.982 108 Q CA 1.625 57.440 55.803 0.020 0.000 0.838 108 Q CB -0.480 28.270 28.738 0.020 0.000 0.899 108 Q HN 0.610 nan 8.270 nan 0.000 0.423 109 Q N 0.287 120.098 119.800 0.019 0.000 2.045 109 Q HA -0.132 4.230 4.340 0.036 0.000 0.206 109 Q C 2.340 178.353 176.000 0.022 0.000 0.991 109 Q CA 1.205 57.019 55.803 0.019 0.000 0.851 109 Q CB -0.244 28.503 28.738 0.015 0.000 0.911 109 Q HN 0.328 nan 8.270 nan 0.000 0.418 110 L N 0.071 121.304 121.223 0.016 0.000 2.083 110 L HA -0.165 4.197 4.340 0.036 0.000 0.209 110 L C 2.349 179.245 176.870 0.044 0.000 1.083 110 L CA 1.164 56.016 54.840 0.020 0.000 0.752 110 L CB -0.695 41.362 42.059 -0.003 0.000 0.899 110 L HN 0.299 nan 8.230 nan 0.000 0.433 111 T N -1.162 113.416 114.554 0.039 0.000 2.867 111 T HA -0.138 4.233 4.350 0.036 0.000 0.268 111 T C 1.439 176.192 174.700 0.089 0.000 1.057 111 T CA 1.082 63.223 62.100 0.069 0.000 1.136 111 T CB -0.146 68.749 68.868 0.044 0.000 0.874 111 T HN 0.306 nan 8.240 nan 0.000 0.466 112 D N 1.242 121.675 120.400 0.055 0.000 2.117 112 D HA 0.009 4.670 4.640 0.036 0.000 0.198 112 D C 2.089 178.415 176.300 0.042 0.000 0.982 112 D CA 0.991 55.015 54.000 0.041 0.000 0.828 112 D CB -0.244 40.571 40.800 0.026 0.000 0.967 112 D HN 0.396 nan 8.370 nan 0.000 0.464 113 M N -0.214 119.416 119.600 0.050 0.000 2.159 113 M HA -0.161 4.340 4.480 0.036 0.000 0.263 113 M C 2.243 178.584 176.300 0.067 0.000 1.063 113 M CA 1.192 56.519 55.300 0.046 0.000 1.110 113 M CB -0.464 32.162 32.600 0.044 0.000 1.374 113 M HN 0.170 nan 8.290 nan 0.000 0.411 114 H N 0.838 119.906 119.070 -0.002 0.000 2.389 114 H HA -0.117 4.460 4.556 0.036 0.000 0.299 114 H C 2.010 177.338 175.328 -0.001 0.000 1.081 114 H CA 1.317 57.364 56.048 -0.002 0.000 1.345 114 H CB 0.289 30.049 29.762 -0.003 0.000 1.393 114 H HN 0.219 nan 8.280 nan 0.000 0.520 115 I N 1.255 121.808 120.570 -0.029 0.000 2.118 115 I HA -0.345 3.846 4.170 0.036 0.000 0.241 115 I C 2.880 178.937 176.117 -0.101 0.000 1.070 115 I CA 1.356 62.610 61.300 -0.077 0.000 1.327 115 I CB -1.103 36.893 38.000 -0.007 0.000 1.034 115 I HN 0.401 nan 8.210 nan 0.000 0.405 116 M N 0.758 120.326 119.600 -0.054 0.000 2.080 116 M HA -0.288 4.213 4.480 0.036 0.000 0.260 116 M C 2.001 178.261 176.300 -0.068 0.000 1.068 116 M CA 2.114 57.387 55.300 -0.045 0.000 1.109 116 M CB -0.385 32.203 32.600 -0.019 0.000 1.342 116 M HN 0.272 nan 8.290 nan 0.000 0.405 117 N N -0.563 118.087 118.700 -0.083 0.000 2.061 117 N HA -0.172 4.589 4.740 0.036 0.000 0.193 117 N C 1.560 176.997 175.510 -0.121 0.000 1.030 117 N CA 1.769 54.768 53.050 -0.085 0.000 0.856 117 N CB -0.186 38.262 38.487 -0.065 0.000 1.023 117 N HN 0.355 nan 8.380 nan 0.000 0.424 118 S N 0.945 116.515 115.700 -0.215 0.000 2.370 118 S HA -0.103 4.389 4.470 0.036 0.000 0.226 118 S C 1.522 176.063 174.600 -0.099 0.000 1.033 118 S CA 1.020 59.112 58.200 -0.181 0.000 1.011 118 S CB -0.297 62.754 63.200 -0.248 0.000 0.852 118 S HN 0.367 nan 8.310 nan 0.000 0.457 119 N N 1.337 119.987 118.700 -0.084 0.000 2.106 119 N HA -0.017 4.744 4.740 0.036 0.000 0.188 119 N C 1.600 177.087 175.510 -0.039 0.000 1.029 119 N CA 0.862 53.881 53.050 -0.051 0.000 0.848 119 N CB -0.265 38.197 38.487 -0.041 0.000 1.007 119 N HN 0.294 nan 8.380 nan 0.000 0.423 120 K N 1.137 121.514 120.400 -0.038 0.000 2.103 120 K HA -0.028 4.313 4.320 0.036 0.000 0.207 120 K C 2.164 178.750 176.600 -0.025 0.000 1.048 120 K CA 0.596 56.867 56.287 -0.026 0.000 0.930 120 K CB -0.435 32.051 32.500 -0.023 0.000 0.716 120 K HN 0.288 nan 8.250 nan 0.000 0.444 121 I N 0.934 121.485 120.570 -0.033 0.000 2.252 121 I HA -0.235 3.956 4.170 0.036 0.000 0.245 121 I C 2.050 178.154 176.117 -0.022 0.000 1.102 121 I CA 1.280 62.564 61.300 -0.026 0.000 1.385 121 I CB -0.463 37.518 38.000 -0.032 0.000 1.064 121 I HN 0.120 nan 8.210 nan 0.000 0.414 122 T N -0.040 114.498 114.554 -0.027 0.000 2.867 122 T HA -0.168 4.204 4.350 0.036 0.000 0.268 122 T C 1.852 176.543 174.700 -0.016 0.000 1.057 122 T CA 1.058 63.145 62.100 -0.021 0.000 1.136 122 T CB -0.162 68.692 68.868 -0.023 0.000 0.874 122 T HN 0.397 nan 8.240 nan 0.000 0.466 123 Q N 0.149 119.940 119.800 -0.016 0.000 2.079 123 Q HA -0.038 4.324 4.340 0.036 0.000 0.200 123 Q C 2.240 178.236 176.000 -0.008 0.000 0.974 123 Q CA 0.899 56.695 55.803 -0.011 0.000 0.840 123 Q CB -0.326 28.406 28.738 -0.010 0.000 0.898 123 Q HN 0.292 nan 8.270 nan 0.000 0.430 124 L N 1.460 122.678 121.223 -0.009 0.000 1.997 124 L HA -0.262 4.099 4.340 0.036 0.000 0.216 124 L C 2.053 178.920 176.870 -0.005 0.000 1.074 124 L CA 1.892 56.729 54.840 -0.006 0.000 0.763 124 L CB -0.518 41.537 42.059 -0.007 0.000 0.890 124 L HN 0.119 nan 8.230 nan 0.000 0.434 125 K N -1.159 119.237 120.400 -0.007 0.000 2.103 125 K HA -0.212 4.129 4.320 0.036 0.000 0.207 125 K C 2.016 178.612 176.600 -0.008 0.000 1.048 125 K CA 1.544 57.827 56.287 -0.007 0.000 0.930 125 K CB -0.181 32.313 32.500 -0.009 0.000 0.716 125 K HN 0.517 nan 8.250 nan 0.000 0.444 126 Q N 0.591 120.387 119.800 -0.007 0.000 2.137 126 Q HA -0.064 4.298 4.340 0.036 0.000 0.198 126 Q C 1.878 177.876 176.000 -0.003 0.000 0.960 126 Q CA 1.034 56.833 55.803 -0.007 0.000 0.847 126 Q CB 0.076 28.811 28.738 -0.006 0.000 0.915 126 Q HN 0.222 nan 8.270 nan 0.000 0.448 127 K N 0.467 120.867 120.400 0.001 0.000 2.057 127 K HA -0.105 4.236 4.320 0.036 0.000 0.207 127 K C 1.988 178.594 176.600 0.010 0.000 1.049 127 K CA 0.821 57.112 56.287 0.008 0.000 0.931 127 K CB -0.035 32.469 32.500 0.008 0.000 0.714 127 K HN 0.129 nan 8.250 nan 0.000 0.440 128 I N 1.235 121.807 120.570 0.004 0.000 2.394 128 I HA -0.167 4.024 4.170 0.036 0.000 0.251 128 I C 2.148 178.263 176.117 -0.004 0.000 1.136 128 I CA 1.073 62.375 61.300 0.003 0.000 1.425 128 I CB -0.825 37.176 38.000 0.001 0.000 1.079 128 I HN 0.087 nan 8.210 nan 0.000 0.425 129 A N -0.380 122.433 122.820 -0.012 0.000 1.969 129 A HA -0.239 4.103 4.320 0.036 0.000 0.218 129 A C 2.153 179.712 177.584 -0.042 0.000 1.169 129 A CA 1.377 53.399 52.037 -0.025 0.000 0.635 129 A CB -0.433 18.553 19.000 -0.024 0.000 0.810 129 A HN 0.427 nan 8.150 nan 0.000 0.445 130 Q N -0.498 119.286 119.800 -0.026 0.000 1.993 130 Q HA -0.138 4.223 4.340 0.036 0.000 0.202 130 Q C 1.931 177.911 176.000 -0.033 0.000 0.984 130 Q CA 1.730 57.514 55.803 -0.031 0.000 0.837 130 Q CB -0.605 28.146 28.738 0.021 0.000 0.902 130 Q HN 0.474 nan 8.270 nan 0.000 0.423 131 L N 1.103 122.348 121.223 0.037 0.000 1.989 131 L HA -0.189 4.173 4.340 0.036 0.000 0.211 131 L C 2.145 179.032 176.870 0.029 0.000 1.071 131 L CA 2.392 57.281 54.840 0.083 0.000 0.749 131 L CB -1.103 40.992 42.059 0.059 0.000 0.890 131 L HN 0.487 nan 8.230 nan 0.000 0.431 132 E N -0.750 119.444 120.200 -0.011 0.000 2.114 132 E HA -0.286 4.085 4.350 0.036 0.000 0.199 132 E C 2.118 178.682 176.600 -0.058 0.000 1.008 132 E CA 1.713 58.099 56.400 -0.023 0.000 0.810 132 E CB -0.144 29.540 29.700 -0.025 0.000 0.739 132 E HN 0.744 nan 8.360 nan 0.000 0.456 133 S N -0.410 115.205 115.700 -0.141 0.000 2.442 133 S HA -0.156 4.336 4.470 0.036 0.000 0.236 133 S C 1.441 175.892 174.600 -0.248 0.000 1.007 133 S CA 0.935 59.005 58.200 -0.217 0.000 0.965 133 S CB -0.296 62.716 63.200 -0.312 0.000 0.773 133 S HN 0.381 nan 8.310 nan 0.000 0.504 134 H N -0.532 118.536 119.070 -0.003 0.000 2.551 134 H HA 0.372 4.949 4.556 0.035 0.000 0.271 134 H C -0.123 175.203 175.328 -0.003 0.000 0.984 134 H CA -0.380 55.666 56.048 -0.003 0.000 1.164 134 H CB -0.087 29.673 29.762 -0.003 0.000 1.437 134 H HN 0.417 nan 8.280 nan 0.000 0.550 135 C N 1.855 121.199 119.300 0.074 0.000 3.163 135 C HA 0.293 4.774 4.460 0.036 0.000 0.228 135 C C 1.101 176.104 174.990 0.022 0.000 1.593 135 C CA -0.510 58.536 59.018 0.047 0.000 1.489 135 C CB 0.027 27.791 27.740 0.040 0.000 2.294 135 C HN 0.424 nan 8.230 nan 0.000 0.508 136 Q N -0.145 119.667 119.800 0.020 0.000 2.179 136 Q HA 0.206 4.567 4.340 0.036 0.000 0.244 136 Q C 0.330 176.336 176.000 0.011 0.000 0.808 136 Q CA 0.348 56.156 55.803 0.008 0.000 0.955 136 Q CB 0.970 29.706 28.738 -0.003 0.000 1.141 136 Q HN 0.593 nan 8.270 nan 0.000 0.485 137 E N 2.391 122.602 120.200 0.018 0.000 2.248 137 E HA 0.376 4.747 4.350 0.036 0.000 0.272 137 E C -1.832 174.776 176.600 0.013 0.000 1.008 137 E CA -1.521 54.889 56.400 0.015 0.000 0.856 137 E CB 1.102 30.814 29.700 0.020 0.000 1.120 137 E HN 0.066 nan 8.360 nan 0.000 0.397 138 P HA 0.272 nan 4.420 nan 0.000 0.279 138 P C -0.292 177.012 177.300 0.006 0.000 1.276 138 P CA -0.488 62.617 63.100 0.007 0.000 0.801 138 P CB 0.593 32.295 31.700 0.005 0.000 1.127 139 C N 0.348 119.651 119.300 0.004 0.000 2.676 139 C HA 0.179 4.660 4.460 0.036 0.000 0.416 139 C C 0.961 175.952 174.990 0.000 0.000 1.299 139 C CA -0.091 58.928 59.018 0.002 0.000 2.048 139 C CB -1.018 26.722 27.740 0.000 0.000 2.713 139 C HN 0.484 nan 8.230 nan 0.000 0.624 140 K N 2.128 122.527 120.400 -0.001 0.000 2.312 140 K HA 0.190 4.531 4.320 0.036 0.000 0.287 140 K C -0.424 176.173 176.600 -0.005 0.000 1.062 140 K CA 0.256 56.541 56.287 -0.003 0.000 0.934 140 K CB 0.155 32.652 32.500 -0.004 0.000 1.027 140 K HN 0.645 nan 8.250 nan 0.000 0.478 141 D N 2.725 123.122 120.400 -0.006 0.000 2.295 141 D HA 0.041 4.702 4.640 0.036 0.000 0.248 141 D C 0.663 176.956 176.300 -0.011 0.000 1.154 141 D CA -0.109 53.887 54.000 -0.008 0.000 0.857 141 D CB 1.183 41.980 40.800 -0.005 0.000 1.117 141 D HN 0.682 nan 8.370 nan 0.000 0.468 142 T N 1.064 115.611 114.554 -0.012 0.000 2.915 142 T HA -0.049 4.323 4.350 0.036 0.000 0.269 142 T C 1.292 175.982 174.700 -0.016 0.000 1.071 142 T CA 0.499 62.592 62.100 -0.013 0.000 1.132 142 T CB -0.157 68.705 68.868 -0.010 0.000 0.878 142 T HN 0.371 nan 8.240 nan 0.000 0.479 143 A N 3.075 125.885 122.820 -0.017 0.000 3.052 143 A HA 0.293 4.634 4.320 0.036 0.000 0.266 143 A C 0.608 178.170 177.584 -0.036 0.000 1.855 143 A CA -0.586 51.438 52.037 -0.022 0.000 1.473 143 A CB -1.096 17.894 19.000 -0.017 0.000 1.038 143 A HN 0.796 nan 8.150 nan 0.000 0.619 144 E N 1.059 121.231 120.200 -0.046 0.000 2.343 144 E HA 0.530 4.902 4.350 0.036 0.000 0.269 144 E C -0.825 175.708 176.600 -0.112 0.000 1.047 144 E CA -0.568 55.794 56.400 -0.064 0.000 0.874 144 E CB 0.993 30.657 29.700 -0.061 0.000 1.033 144 E HN 0.453 nan 8.360 nan 0.000 0.409 145 I N 2.525 123.023 120.570 -0.120 0.000 2.378 145 I HA 0.113 4.305 4.170 0.036 0.000 0.291 145 I C 0.300 176.276 176.117 -0.235 0.000 0.992 145 I CA -1.193 59.991 61.300 -0.194 0.000 1.154 145 I CB 1.622 39.552 38.000 -0.117 0.000 1.315 145 I HN 0.447 nan 8.210 nan 0.000 0.448 146 Q N 4.514 124.038 119.800 -0.460 0.000 2.454 146 Q HA 0.095 4.456 4.340 0.036 0.000 0.247 146 Q C 0.438 176.271 176.000 -0.277 0.000 1.028 146 Q CA 0.270 55.760 55.803 -0.520 0.000 0.910 146 Q CB 1.026 29.017 28.738 -1.245 0.000 1.276 146 Q HN 0.595 nan 8.270 nan 0.000 0.489 147 E N 0.075 120.198 120.200 -0.127 0.000 2.400 147 E HA 0.034 4.406 4.350 0.036 0.000 0.195 147 E C -0.246 176.392 176.600 0.064 0.000 1.012 147 E CA 0.174 56.571 56.400 -0.005 0.000 0.875 147 E CB 0.511 30.207 29.700 -0.006 0.000 0.859 147 E HN 0.507 nan 8.360 nan 0.000 0.498 148 T N 1.354 115.982 114.554 0.124 0.000 2.919 148 T HA 0.165 4.536 4.350 0.036 0.000 0.302 148 T C 0.086 174.917 174.700 0.217 0.000 1.031 148 T CA 0.250 62.456 62.100 0.177 0.000 1.127 148 T CB 1.335 70.342 68.868 0.232 0.000 0.952 148 T HN -0.093 nan 8.240 nan 0.000 0.540 149 T N 1.174 115.796 114.554 0.112 0.000 2.916 149 T HA 0.824 5.195 4.350 0.036 0.000 0.292 149 T C 0.186 174.898 174.700 0.019 0.000 1.064 149 T CA -0.651 61.498 62.100 0.081 0.000 1.011 149 T CB 2.132 71.035 68.868 0.058 0.000 1.152 149 T HN 0.932 nan 8.240 nan 0.000 0.510 150 G N 0.012 108.806 108.800 -0.011 0.000 2.428 150 G HA2 0.352 4.334 3.960 0.036 0.000 0.304 150 G HA3 0.352 4.334 3.960 0.036 0.000 0.304 150 G C -0.269 174.603 174.900 -0.047 0.000 1.303 150 G CA -0.836 44.245 45.100 -0.031 0.000 0.825 150 G HN 0.517 nan 8.290 nan 0.000 0.484 151 R N -0.156 120.326 120.500 -0.030 0.000 2.236 151 R HA 0.228 4.590 4.340 0.036 0.000 0.208 151 R C 0.110 176.406 176.300 -0.007 0.000 1.036 151 R CA 1.560 57.651 56.100 -0.015 0.000 1.001 151 R CB -0.028 30.281 30.300 0.015 0.000 0.896 151 R HN 0.723 nan 8.270 nan 0.000 0.464 152 D N -4.119 116.269 120.400 -0.020 0.000 2.769 152 D HA -0.003 4.658 4.640 0.036 0.000 0.309 152 D C 0.091 176.356 176.300 -0.059 0.000 1.315 152 D CA -0.770 53.226 54.000 -0.007 0.000 0.780 152 D CB -0.011 40.861 40.800 0.120 0.000 1.312 152 D HN -0.220 nan 8.370 nan 0.000 0.437 153 c N -0.818 117.743 118.600 -0.065 0.000 2.419 153 c HA -0.048 4.543 4.570 0.036 0.000 0.281 153 c C 2.267 176.271 174.090 -0.144 0.000 1.336 153 c CA 1.275 57.514 56.329 -0.152 0.000 1.770 153 c CB -1.041 41.400 42.510 -0.114 0.000 1.929 153 c HN 0.631 nan 8.230 nan 0.000 0.509 154 Q N 1.490 121.238 119.800 -0.086 0.000 2.123 154 Q HA -0.125 4.237 4.340 0.036 0.000 0.199 154 Q C 1.645 177.586 176.000 -0.098 0.000 0.966 154 Q CA 1.823 57.560 55.803 -0.109 0.000 0.845 154 Q CB -0.550 28.120 28.738 -0.114 0.000 0.907 154 Q HN 0.617 nan 8.270 nan 0.000 0.439 155 D N -0.566 119.788 120.400 -0.076 0.000 2.117 155 D HA -0.093 4.568 4.640 0.036 0.000 0.198 155 D C 1.741 177.993 176.300 -0.080 0.000 0.982 155 D CA 1.026 54.987 54.000 -0.065 0.000 0.828 155 D CB -0.094 40.681 40.800 -0.043 0.000 0.967 155 D HN 0.373 nan 8.370 nan 0.000 0.464 156 I N 0.305 120.804 120.570 -0.118 0.000 2.226 156 I HA -0.242 3.950 4.170 0.036 0.000 0.245 156 I C 2.364 178.396 176.117 -0.142 0.000 1.100 156 I CA 1.042 62.253 61.300 -0.148 0.000 1.374 156 I CB -0.237 37.583 38.000 -0.300 0.000 1.057 156 I HN 0.018 nan 8.210 nan 0.000 0.413 157 A N 0.720 123.446 122.820 -0.158 0.000 1.930 157 A HA -0.186 4.155 4.320 0.036 0.000 0.217 157 A C 1.869 179.408 177.584 -0.074 0.000 1.175 157 A CA 1.617 53.583 52.037 -0.117 0.000 0.627 157 A CB -0.593 18.338 19.000 -0.115 0.000 0.815 157 A HN 0.393 nan 8.150 nan 0.000 0.443 158 N N 0.275 118.932 118.700 -0.072 0.000 2.573 158 N HA -0.085 4.676 4.740 0.036 0.000 0.187 158 N C 0.863 176.349 175.510 -0.040 0.000 1.107 158 N CA 1.363 54.381 53.050 -0.054 0.000 0.918 158 N CB -0.120 38.333 38.487 -0.056 0.000 0.966 158 N HN 0.819 nan 8.380 nan 0.000 0.448 159 K N -1.851 118.527 120.400 -0.038 0.000 2.618 159 K HA 0.452 4.793 4.320 0.036 0.000 0.207 159 K C 0.712 177.304 176.600 -0.013 0.000 1.058 159 K CA 0.104 56.377 56.287 -0.023 0.000 1.086 159 K CB 0.421 32.910 32.500 -0.018 0.000 0.827 159 K HN -0.053 nan 8.250 nan 0.000 0.481 160 G N 0.558 109.347 108.800 -0.018 0.000 2.259 160 G HA2 -0.281 3.700 3.960 0.036 0.000 0.217 160 G HA3 -0.281 3.700 3.960 0.036 0.000 0.217 160 G C 0.364 175.264 174.900 0.001 0.000 1.001 160 G CA -0.295 44.801 45.100 -0.008 0.000 0.627 160 G HN 0.638 nan 8.290 nan 0.000 0.501 161 A N -0.069 122.753 122.820 0.005 0.000 2.540 161 A HA 0.689 5.030 4.320 0.036 0.000 0.239 161 A C 1.163 178.750 177.584 0.006 0.000 1.061 161 A CA 1.621 53.679 52.037 0.036 0.000 0.758 161 A CB 0.393 19.417 19.000 0.040 0.000 0.991 161 A HN 0.499 nan 8.150 nan 0.000 0.502 162 R N 0.044 120.566 120.500 0.037 0.000 2.568 162 R HA 0.175 4.537 4.340 0.036 0.000 0.254 162 R C 0.413 176.737 176.300 0.040 0.000 0.925 162 R CA 0.369 56.480 56.100 0.018 0.000 1.025 162 R CB 0.196 30.498 30.300 0.004 0.000 1.428 162 R HN 0.753 nan 8.270 nan 0.000 0.573 163 K N 0.785 121.232 120.400 0.078 0.000 2.298 163 K HA 0.269 4.610 4.320 0.036 0.000 0.280 163 K C -0.573 176.090 176.600 0.106 0.000 1.032 163 K CA 0.105 56.437 56.287 0.074 0.000 0.958 163 K CB 0.879 33.410 32.500 0.052 0.000 0.978 163 K HN -0.052 nan 8.250 nan 0.000 0.472 164 S N 1.054 116.783 115.700 0.048 0.000 2.545 164 S HA 0.624 5.115 4.470 0.036 0.000 0.275 164 S C 0.009 174.555 174.600 -0.090 0.000 1.299 164 S CA -0.013 58.169 58.200 -0.029 0.000 1.048 164 S CB 1.370 64.583 63.200 0.021 0.000 0.938 164 S HN 0.905 nan 8.310 nan 0.000 0.496 165 G N 1.553 110.179 108.800 -0.291 0.000 2.344 165 G HA2 0.222 4.204 3.960 0.036 0.000 0.282 165 G HA3 0.222 4.204 3.960 0.036 0.000 0.282 165 G C -1.873 172.892 174.900 -0.225 0.000 1.281 165 G CA -1.071 43.861 45.100 -0.280 0.000 0.877 165 G HN 0.621 nan 8.290 nan 0.000 0.494 166 L N 0.570 121.668 121.223 -0.208 0.000 2.305 166 L HA 0.658 5.019 4.340 0.036 0.000 0.281 166 L C -0.700 175.957 176.870 -0.356 0.000 1.085 166 L CA -0.421 54.298 54.840 -0.203 0.000 0.813 166 L CB 0.520 42.445 42.059 -0.224 0.000 1.157 166 L HN 0.499 nan 8.230 nan 0.000 0.436 167 Y N 1.605 121.719 120.300 -0.309 0.000 2.609 167 Y HA 0.527 5.098 4.550 0.035 0.000 0.342 167 Y C -0.581 175.090 175.900 -0.383 0.000 1.058 167 Y CA -0.856 57.084 58.100 -0.266 0.000 1.055 167 Y CB 1.766 40.126 38.460 -0.165 0.000 1.292 167 Y HN 0.207 nan 8.280 nan 0.000 0.476 168 F N 3.007 122.978 119.950 0.035 0.000 2.427 168 F HA 0.620 5.152 4.527 0.008 0.000 0.346 168 F C 0.115 175.826 175.800 -0.148 0.000 1.120 168 F CA -0.968 56.979 58.000 -0.088 0.000 1.033 168 F CB 1.008 39.964 39.000 -0.073 0.000 1.126 168 F HN 0.255 nan 8.300 nan 0.000 0.462 169 I N 0.231 120.698 120.570 -0.171 0.000 2.957 169 I HA 0.681 4.872 4.170 0.036 0.000 0.310 169 I C -1.182 174.702 176.117 -0.389 0.000 1.063 169 I CA -1.091 60.047 61.300 -0.270 0.000 1.033 169 I CB 2.484 40.275 38.000 -0.348 0.000 1.230 169 I HN 0.519 nan 8.210 nan 0.000 0.447 170 K N 3.972 124.238 120.400 -0.223 0.000 2.764 170 K HA 0.501 4.842 4.320 0.036 0.000 0.239 170 K C -2.822 173.752 176.600 -0.043 0.000 1.048 170 K CA -1.391 54.818 56.287 -0.130 0.000 1.057 170 K CB 1.499 33.965 32.500 -0.056 0.000 1.251 170 K HN 0.369 nan 8.250 nan 0.000 0.524 171 P HA -0.063 nan 4.420 nan 0.000 0.267 171 P C 0.428 177.754 177.300 0.042 0.000 1.201 171 P CA 0.072 63.200 63.100 0.046 0.000 0.775 171 P CB 0.726 32.483 31.700 0.095 0.000 0.854 172 Q N 1.597 121.419 119.800 0.037 0.000 1.861 172 Q HA -0.276 4.085 4.340 0.036 0.000 0.242 172 Q C 1.401 177.419 176.000 0.030 0.000 1.025 172 Q CA 1.977 57.798 55.803 0.029 0.000 0.886 172 Q CB -0.568 28.187 28.738 0.029 0.000 0.969 172 Q HN 0.346 nan 8.270 nan 0.000 0.418 173 K N 0.531 120.948 120.400 0.028 0.000 2.589 173 K HA 0.036 4.378 4.320 0.036 0.000 0.195 173 K C 0.101 176.727 176.600 0.043 0.000 1.040 173 K CA 0.506 56.811 56.287 0.030 0.000 0.950 173 K CB -0.320 32.195 32.500 0.025 0.000 0.781 173 K HN 0.273 nan 8.250 nan 0.000 0.486 174 A N 1.174 124.028 122.820 0.057 0.000 2.477 174 A HA 0.035 4.377 4.320 0.036 0.000 0.246 174 A C 0.632 178.260 177.584 0.074 0.000 1.078 174 A CA 0.025 52.116 52.037 0.089 0.000 0.770 174 A CB 0.305 19.394 19.000 0.149 0.000 1.011 174 A HN 0.248 nan 8.150 nan 0.000 0.494 175 K N 0.340 120.786 120.400 0.077 0.000 2.211 175 K HA 0.020 4.362 4.320 0.036 0.000 0.201 175 K C 0.642 177.279 176.600 0.062 0.000 1.052 175 K CA 0.724 57.046 56.287 0.058 0.000 0.973 175 K CB 0.176 32.708 32.500 0.052 0.000 0.766 175 K HN 0.752 nan 8.250 nan 0.000 0.466 176 Q N 0.459 120.317 119.800 0.096 0.000 2.433 176 Q HA 0.213 4.574 4.340 0.036 0.000 0.279 176 Q C -1.063 175.039 176.000 0.171 0.000 1.105 176 Q CA -0.665 55.201 55.803 0.104 0.000 0.815 176 Q CB 2.008 30.809 28.738 0.106 0.000 1.403 176 Q HN 0.091 nan 8.270 nan 0.000 0.435 177 S N 1.351 117.123 115.700 0.120 0.000 2.690 177 S HA 0.909 5.401 4.470 0.036 0.000 0.291 177 S C -0.716 174.046 174.600 0.271 0.000 1.138 177 S CA -0.513 57.742 58.200 0.091 0.000 1.013 177 S CB 0.635 63.821 63.200 -0.024 0.000 1.053 177 S HN 0.564 nan 8.310 nan 0.000 0.539 178 F N -1.229 118.850 119.950 0.214 0.000 2.662 178 F HA 0.737 5.277 4.527 0.021 0.000 0.312 178 F C -1.356 174.548 175.800 0.173 0.000 1.113 178 F CA -1.635 56.501 58.000 0.227 0.000 0.951 178 F CB 0.488 39.529 39.000 0.067 0.000 1.344 178 F HN 0.564 nan 8.300 nan 0.000 0.462 179 L N 2.990 124.294 121.223 0.134 0.000 2.349 179 L HA 0.763 5.124 4.340 0.036 0.000 0.275 179 L C -0.287 176.528 176.870 -0.091 0.000 1.115 179 L CA -0.308 54.352 54.840 -0.300 0.000 0.820 179 L CB 1.295 43.094 42.059 -0.433 0.000 1.135 179 L HN 0.818 nan 8.230 nan 0.000 0.445 180 V N 2.125 121.947 119.914 -0.154 0.000 3.181 180 V HA 0.518 4.659 4.120 0.036 0.000 0.308 180 V C -1.561 174.511 176.094 -0.037 0.000 1.214 180 V CA -1.045 61.221 62.300 -0.057 0.000 1.053 180 V CB 1.554 33.391 31.823 0.023 0.000 1.069 180 V HN 0.652 nan 8.190 nan 0.000 0.441 181 Y N 1.030 121.276 120.300 -0.090 0.000 2.335 181 Y HA 0.733 5.302 4.550 0.032 0.000 0.339 181 Y C -0.203 175.740 175.900 0.071 0.000 0.987 181 Y CA -0.474 57.621 58.100 -0.008 0.000 1.140 181 Y CB 1.115 39.577 38.460 0.003 0.000 1.173 181 Y HN 0.961 nan 8.280 nan 0.000 0.486 182 c N 6.148 124.514 118.600 -0.391 0.000 2.329 182 c HA 0.344 4.936 4.570 0.036 0.000 0.329 182 c C -0.187 173.698 174.090 -0.341 0.000 1.275 182 c CA -0.763 55.411 56.329 -0.258 0.000 1.726 182 c CB 0.415 42.680 42.510 -0.408 0.000 2.291 182 c HN 0.844 nan 8.230 nan 0.000 0.514 183 E N 3.487 123.710 120.200 0.039 0.000 2.113 183 E HA 0.592 4.963 4.350 0.036 0.000 0.273 183 E C -1.227 175.476 176.600 0.171 0.000 0.924 183 E CA -0.236 56.266 56.400 0.169 0.000 0.764 183 E CB 0.627 30.520 29.700 0.321 0.000 1.104 183 E HN 0.655 nan 8.360 nan 0.000 0.406 184 I N 4.357 124.982 120.570 0.091 0.000 2.406 184 I HA 0.222 4.413 4.170 0.036 0.000 0.290 184 I C -0.363 175.820 176.117 0.111 0.000 0.999 184 I CA -1.095 60.253 61.300 0.079 0.000 1.124 184 I CB 1.592 39.585 38.000 -0.012 0.000 1.289 184 I HN 0.559 nan 8.210 nan 0.000 0.441 185 D N 2.284 122.776 120.400 0.153 0.000 2.332 185 D HA 0.139 4.800 4.640 0.036 0.000 0.252 185 D C 1.182 177.532 176.300 0.083 0.000 1.050 185 D CA -0.597 53.501 54.000 0.163 0.000 0.970 185 D CB 0.946 41.921 40.800 0.291 0.000 1.141 185 D HN 0.654 nan 8.370 nan 0.000 0.485 186 T N -2.166 112.376 114.554 -0.020 0.000 2.918 186 T HA -0.247 4.124 4.350 0.036 0.000 0.271 186 T C 1.176 175.710 174.700 -0.277 0.000 1.104 186 T CA 1.069 63.048 62.100 -0.203 0.000 1.114 186 T CB -0.804 67.847 68.868 -0.362 0.000 0.855 186 T HN 0.500 nan 8.240 nan 0.000 0.518 187 Y N 1.421 121.727 120.300 0.009 0.000 2.490 187 Y HA 0.468 5.039 4.550 0.035 0.000 0.281 187 Y C 2.018 177.904 175.900 -0.023 0.000 1.174 187 Y CA -0.422 57.675 58.100 -0.006 0.000 1.295 187 Y CB -0.324 38.134 38.460 -0.004 0.000 1.062 187 Y HN 0.384 nan 8.280 nan 0.000 0.522 188 G N 0.524 109.376 108.800 0.087 0.000 2.141 188 G HA2 -0.294 3.687 3.960 0.036 0.000 0.242 188 G HA3 -0.294 3.687 3.960 0.036 0.000 0.242 188 G C -0.286 174.610 174.900 -0.006 0.000 0.982 188 G CA -0.241 44.874 45.100 0.024 0.000 0.662 188 G HN 0.478 nan 8.290 nan 0.000 0.527 189 N N 0.689 119.402 118.700 0.020 0.000 2.422 189 N HA 0.507 5.269 4.740 0.036 0.000 0.264 189 N C 0.439 175.890 175.510 -0.099 0.000 1.063 189 N CA 0.480 53.475 53.050 -0.092 0.000 0.959 189 N CB 1.146 39.587 38.487 -0.078 0.000 1.087 189 N HN 0.394 nan 8.380 nan 0.000 0.483 190 G N 2.135 110.823 108.800 -0.186 0.000 2.468 190 G HA2 0.327 4.309 3.960 0.036 0.000 0.315 190 G HA3 0.327 4.309 3.960 0.036 0.000 0.315 190 G C -1.183 173.653 174.900 -0.107 0.000 1.203 190 G CA -0.564 44.469 45.100 -0.111 0.000 0.962 190 G HN 0.486 nan 8.290 nan 0.000 0.476 191 W N 1.510 122.813 121.300 0.005 0.000 2.390 191 W HA 0.504 5.184 4.660 0.033 0.000 0.312 191 W C 0.748 177.292 176.519 0.041 0.000 1.123 191 W CA -0.668 56.701 57.345 0.041 0.000 1.202 191 W CB 1.882 31.374 29.460 0.052 0.000 1.251 191 W HN 0.456 nan 8.180 nan 0.000 0.511 192 T N 1.683 116.406 114.554 0.282 0.000 2.743 192 T HA 0.467 4.839 4.350 0.036 0.000 0.292 192 T C -0.631 174.208 174.700 0.232 0.000 0.972 192 T CA -0.646 61.571 62.100 0.194 0.000 0.967 192 T CB 0.283 69.218 68.868 0.111 0.000 0.926 192 T HN 0.202 nan 8.240 nan 0.000 0.459 193 V N 7.553 127.634 119.914 0.279 0.000 2.470 193 V HA 0.183 4.325 4.120 0.036 0.000 0.276 193 V C 1.353 177.596 176.094 0.248 0.000 1.040 193 V CA -0.111 62.350 62.300 0.268 0.000 1.008 193 V CB 0.517 32.583 31.823 0.405 0.000 0.990 193 V HN 0.914 nan 8.190 nan 0.000 0.477 194 L N 2.531 123.793 121.223 0.064 0.000 2.316 194 L HA 0.285 4.646 4.340 0.036 0.000 0.207 194 L C 0.920 177.624 176.870 -0.276 0.000 1.070 194 L CA 0.686 55.474 54.840 -0.086 0.000 0.820 194 L CB 0.049 42.013 42.059 -0.157 0.000 0.992 194 L HN 0.623 nan 8.230 nan 0.000 0.466 195 Q N 0.438 120.050 119.800 -0.313 0.000 2.379 195 Q HA 0.494 4.855 4.340 0.036 0.000 0.278 195 Q C -1.661 174.001 176.000 -0.563 0.000 1.068 195 Q CA -0.589 54.969 55.803 -0.408 0.000 0.816 195 Q CB 3.438 32.234 28.738 0.096 0.000 1.387 195 Q HN 0.025 nan 8.270 nan 0.000 0.413 196 R N 1.494 121.582 120.500 -0.687 0.000 2.604 196 R HA 0.576 4.938 4.340 0.036 0.000 0.270 196 R C -1.665 174.478 176.300 -0.261 0.000 1.052 196 R CA -0.355 55.435 56.100 -0.516 0.000 0.902 196 R CB 1.369 31.238 30.300 -0.719 0.000 1.233 196 R HN 0.561 nan 8.270 nan 0.000 0.455 197 R N 4.084 124.471 120.500 -0.189 0.000 2.584 197 R HA 0.449 4.811 4.340 0.036 0.000 0.276 197 R C -0.776 175.483 176.300 -0.068 0.000 1.046 197 R CA -0.706 55.323 56.100 -0.118 0.000 0.906 197 R CB 1.777 31.990 30.300 -0.145 0.000 1.215 197 R HN 0.594 nan 8.270 nan 0.000 0.449 198 L N -1.240 119.941 121.223 -0.069 0.000 4.368 198 L HA 0.354 4.715 4.340 0.036 0.000 0.430 198 L C 0.113 176.890 176.870 -0.154 0.000 1.098 198 L CA 0.145 54.945 54.840 -0.066 0.000 1.557 198 L CB 0.118 42.123 42.059 -0.091 0.000 1.638 198 L HN 0.588 nan 8.230 nan 0.000 0.622 199 D N -0.928 119.178 120.400 -0.490 0.000 2.520 199 D HA 0.215 4.876 4.640 0.036 0.000 0.386 199 D C 1.266 176.975 176.300 -0.986 0.000 1.267 199 D CA 0.530 54.179 54.000 -0.584 0.000 0.958 199 D CB -0.281 40.393 40.800 -0.210 0.000 1.462 199 D HN 0.480 nan 8.370 nan 0.000 0.438 200 G N 0.977 108.944 108.800 -1.389 0.000 2.168 200 G HA2 -0.375 3.607 3.960 0.036 0.000 0.257 200 G HA3 -0.375 3.607 3.960 0.036 0.000 0.257 200 G C 1.196 175.958 174.900 -0.229 0.000 0.997 200 G CA 1.365 46.006 45.100 -0.765 0.000 0.708 200 G HN 0.938 nan 8.290 nan 0.000 0.520 201 S N -1.239 114.364 115.700 -0.161 0.000 2.387 201 S HA 0.180 4.671 4.470 0.036 0.000 0.226 201 S C 0.938 175.568 174.600 0.051 0.000 1.026 201 S CA 1.399 59.578 58.200 -0.035 0.000 0.972 201 S CB 0.343 63.531 63.200 -0.021 0.000 0.814 201 S HN 0.552 nan 8.310 nan 0.000 0.477 202 E N 1.726 122.004 120.200 0.130 0.000 2.283 202 E HA 0.467 4.838 4.350 0.036 0.000 0.267 202 E C -1.256 175.476 176.600 0.221 0.000 1.045 202 E CA -0.586 55.927 56.400 0.187 0.000 0.884 202 E CB 1.090 30.943 29.700 0.254 0.000 1.106 202 E HN 0.213 nan 8.360 nan 0.000 0.408 203 D N 2.170 122.622 120.400 0.088 0.000 2.373 203 D HA 0.127 4.788 4.640 0.036 0.000 0.227 203 D C -0.463 175.801 176.300 -0.060 0.000 1.091 203 D CA -0.260 53.777 54.000 0.060 0.000 0.840 203 D CB 0.170 40.953 40.800 -0.029 0.000 1.060 203 D HN 0.320 nan 8.370 nan 0.000 0.502 204 F N 1.912 121.884 119.950 0.036 0.000 2.773 204 F HA 0.200 4.751 4.527 0.041 0.000 0.304 204 F C 1.580 177.406 175.800 0.044 0.000 1.129 204 F CA -0.097 57.950 58.000 0.080 0.000 1.378 204 F CB -0.045 39.087 39.000 0.221 0.000 1.095 204 F HN 0.230 nan 8.300 nan 0.000 0.565 205 R N 1.993 122.554 120.500 0.101 0.000 2.891 205 R HA 0.186 4.547 4.340 0.036 0.000 0.248 205 R C -0.355 176.019 176.300 0.123 0.000 1.439 205 R CA -0.128 56.072 56.100 0.167 0.000 1.288 205 R CB -0.148 30.218 30.300 0.111 0.000 1.212 205 R HN -0.076 nan 8.270 nan 0.000 0.605 206 R N 1.277 121.856 120.500 0.132 0.000 2.919 206 R HA 0.271 4.633 4.340 0.036 0.000 0.260 206 R C -0.115 176.299 176.300 0.191 0.000 1.067 206 R CA -1.140 54.940 56.100 -0.033 0.000 1.003 206 R CB 0.777 30.584 30.300 -0.822 0.000 1.192 206 R HN 0.557 nan 8.270 nan 0.000 0.488 207 N N -1.028 117.684 118.700 0.020 0.000 2.405 207 N HA 0.034 4.795 4.740 0.036 0.000 0.269 207 N C 0.917 176.497 175.510 0.115 0.000 1.249 207 N CA -0.690 52.243 53.050 -0.196 0.000 0.974 207 N CB 0.573 38.946 38.487 -0.190 0.000 1.204 207 N HN 0.649 nan 8.380 nan 0.000 0.565 208 W N 0.219 121.452 121.300 -0.112 0.000 2.315 208 W HA -0.256 4.427 4.660 0.039 0.000 0.323 208 W C 1.353 177.931 176.519 0.098 0.000 1.233 208 W CA 1.820 59.189 57.345 0.041 0.000 1.267 208 W CB -0.405 29.056 29.460 0.001 0.000 1.160 208 W HN 0.269 nan 8.180 nan 0.000 0.474 209 V N 1.244 121.267 119.914 0.182 0.000 2.324 209 V HA -0.366 3.776 4.120 0.036 0.000 0.250 209 V C 2.411 178.506 176.094 0.001 0.000 1.060 209 V CA 2.440 64.778 62.300 0.063 0.000 1.042 209 V CB -1.049 30.835 31.823 0.101 0.000 0.650 209 V HN 0.312 nan 8.190 nan 0.000 0.450 210 Q N -1.612 118.199 119.800 0.017 0.000 2.119 210 Q HA -0.198 4.164 4.340 0.036 0.000 0.201 210 Q C 2.121 178.171 176.000 0.083 0.000 0.972 210 Q CA 1.837 57.640 55.803 -0.001 0.000 0.847 210 Q CB -0.185 28.467 28.738 -0.143 0.000 0.903 210 Q HN 0.698 nan 8.270 nan 0.000 0.433 211 Y N 0.733 121.037 120.300 0.006 0.000 2.516 211 Y HA -0.071 4.502 4.550 0.040 0.000 0.291 211 Y C 2.250 178.010 175.900 -0.232 0.000 1.131 211 Y CA 0.841 58.923 58.100 -0.030 0.000 1.281 211 Y CB 0.226 38.558 38.460 -0.213 0.000 1.013 211 Y HN -0.029 nan 8.280 nan 0.000 0.554 212 K N 0.096 120.355 120.400 -0.234 0.000 2.076 212 K HA -0.118 4.224 4.320 0.036 0.000 0.204 212 K C 1.442 177.894 176.600 -0.247 0.000 1.051 212 K CA 1.368 57.413 56.287 -0.404 0.000 0.949 212 K CB 0.202 32.514 32.500 -0.313 0.000 0.726 212 K HN 0.137 nan 8.250 nan 0.000 0.443 213 E N -0.112 120.016 120.200 -0.121 0.000 2.250 213 E HA 0.102 4.474 4.350 0.036 0.000 0.192 213 E C 0.547 177.082 176.600 -0.107 0.000 0.986 213 E CA 0.792 57.128 56.400 -0.107 0.000 0.849 213 E CB 0.626 30.296 29.700 -0.051 0.000 0.797 213 E HN 0.482 nan 8.360 nan 0.000 0.482 214 G N 1.130 109.922 108.800 -0.014 0.000 2.674 214 G HA2 0.033 4.014 3.960 0.036 0.000 0.686 214 G HA3 0.033 4.014 3.960 0.036 0.000 0.686 214 G C -0.587 174.329 174.900 0.026 0.000 1.195 214 G CA -0.446 44.626 45.100 -0.047 0.000 0.776 214 G HN 0.130 nan 8.290 nan 0.000 0.654 215 F N -0.366 119.522 119.950 -0.103 0.000 2.824 215 F HA 0.960 5.505 4.527 0.030 0.000 0.330 215 F C 0.896 176.594 175.800 -0.170 0.000 1.175 215 F CA -0.402 57.479 58.000 -0.199 0.000 0.974 215 F CB 0.958 39.779 39.000 -0.298 0.000 1.430 215 F HN 2.455 nan 8.300 nan 0.000 0.507 216 G N 0.323 109.106 108.800 -0.027 0.000 2.760 216 G HA2 0.108 4.090 3.960 0.036 0.000 0.246 216 G HA3 0.108 4.090 3.960 0.036 0.000 0.246 216 G C -1.894 172.824 174.900 -0.305 0.000 1.359 216 G CA -0.514 44.544 45.100 -0.070 0.000 0.861 216 G HN 1.223 nan 8.290 nan 0.000 0.541 217 H N -1.374 117.741 119.070 0.074 0.000 2.572 217 H HA 0.700 5.276 4.556 0.033 0.000 0.359 217 H C 0.305 175.580 175.328 -0.088 0.000 1.134 217 H CA -0.748 55.294 56.048 -0.010 0.000 1.187 217 H CB 1.524 31.290 29.762 0.007 0.000 1.597 217 H HN 0.544 nan 8.280 nan 0.000 0.524 218 L N 2.144 123.312 121.223 -0.092 0.000 2.307 218 L HA 0.518 4.879 4.340 0.036 0.000 0.282 218 L C -0.093 176.750 176.870 -0.045 0.000 1.051 218 L CA -0.520 54.180 54.840 -0.233 0.000 0.804 218 L CB 1.142 43.015 42.059 -0.310 0.000 1.197 218 L HN 0.716 nan 8.230 nan 0.000 0.431 219 S N 1.138 116.840 115.700 0.004 0.000 2.570 219 S HA 0.566 5.057 4.470 0.036 0.000 0.286 219 S C -2.428 172.253 174.600 0.135 0.000 1.099 219 S CA -1.337 56.891 58.200 0.046 0.000 0.913 219 S CB 2.238 65.459 63.200 0.035 0.000 1.085 219 S HN 0.300 nan 8.310 nan 0.000 0.480 220 P HA 0.008 nan 4.420 nan 0.000 0.220 220 P C 0.439 177.864 177.300 0.208 0.000 1.152 220 P CA 1.062 64.238 63.100 0.126 0.000 0.812 220 P CB -0.143 31.574 31.700 0.027 0.000 0.792 221 D N -1.532 118.948 120.400 0.134 0.000 2.325 221 D HA 0.010 4.671 4.640 0.036 0.000 0.225 221 D C -0.029 176.321 176.300 0.084 0.000 1.096 221 D CA -0.313 53.755 54.000 0.114 0.000 0.844 221 D CB -1.207 39.625 40.800 0.054 0.000 0.925 221 D HN 0.014 nan 8.370 nan 0.000 0.513 222 D N 0.092 120.524 120.400 0.053 0.000 2.697 222 D HA -0.195 4.466 4.640 0.036 0.000 0.238 222 D C 0.132 176.380 176.300 -0.087 0.000 1.152 222 D CA 1.521 55.415 54.000 -0.176 0.000 0.666 222 D CB -1.338 39.258 40.800 -0.339 0.000 1.037 222 D HN 0.364 nan 8.370 nan 0.000 0.423 223 T N -2.585 111.950 114.554 -0.031 0.000 3.228 223 T HA 0.378 4.749 4.350 0.036 0.000 0.278 223 T C 0.439 175.137 174.700 -0.004 0.000 1.014 223 T CA 0.168 62.255 62.100 -0.022 0.000 0.904 223 T CB 0.976 69.836 68.868 -0.012 0.000 1.110 223 T HN 0.222 nan 8.240 nan 0.000 0.541 224 T N 1.155 115.726 114.554 0.029 0.000 2.903 224 T HA 0.450 4.821 4.350 0.036 0.000 0.299 224 T C -1.475 173.332 174.700 0.178 0.000 1.093 224 T CA -0.645 61.511 62.100 0.093 0.000 1.002 224 T CB 1.949 70.890 68.868 0.121 0.000 1.127 224 T HN 0.346 nan 8.240 nan 0.000 0.488 225 E N 2.201 122.516 120.200 0.193 0.000 2.277 225 E HA 0.661 5.032 4.350 0.036 0.000 0.274 225 E C -0.826 175.993 176.600 0.364 0.000 1.022 225 E CA -0.577 55.952 56.400 0.214 0.000 0.853 225 E CB 1.237 31.084 29.700 0.245 0.000 1.086 225 E HN 0.544 nan 8.360 nan 0.000 0.397 226 F N -1.473 118.573 119.950 0.161 0.000 2.900 226 F HA 0.476 5.029 4.527 0.044 0.000 0.321 226 F C -2.119 173.655 175.800 -0.043 0.000 1.160 226 F CA -1.282 56.685 58.000 -0.054 0.000 0.890 226 F CB 1.245 40.173 39.000 -0.119 0.000 1.334 226 F HN 0.545 nan 8.300 nan 0.000 0.459 227 W N 4.608 125.669 121.300 -0.398 0.000 2.687 227 W HA 0.385 5.065 4.660 0.033 0.000 0.328 227 W C -0.391 175.989 176.519 -0.233 0.000 1.012 227 W CA -0.902 56.168 57.345 -0.459 0.000 1.262 227 W CB 2.029 30.801 29.460 -1.147 0.000 1.331 227 W HN 0.881 nan 8.180 nan 0.000 0.433 228 L N 5.305 126.204 121.223 -0.541 0.000 2.013 228 L HA 0.125 4.486 4.340 0.036 0.000 0.212 228 L C 0.870 177.442 176.870 -0.496 0.000 1.073 228 L CA 2.968 57.587 54.840 -0.368 0.000 0.753 228 L CB -0.662 41.249 42.059 -0.246 0.000 0.890 228 L HN 0.663 nan 8.230 nan 0.000 0.432 229 G N -1.888 106.459 108.800 -0.755 0.000 2.760 229 G HA2 -0.141 3.840 3.960 0.036 0.000 0.540 229 G HA3 -0.141 3.840 3.960 0.036 0.000 0.540 229 G C -0.032 174.605 174.900 -0.439 0.000 1.476 229 G CA -0.037 44.812 45.100 -0.417 0.000 0.949 229 G HN 0.247 nan 8.290 nan 0.000 0.633 230 N N 0.016 118.461 118.700 -0.424 0.000 2.149 230 N HA -0.158 4.603 4.740 0.036 0.000 0.188 230 N C 1.968 177.046 175.510 -0.720 0.000 1.019 230 N CA 1.442 54.039 53.050 -0.754 0.000 0.857 230 N CB 0.091 37.635 38.487 -1.571 0.000 0.997 230 N HN 0.605 nan 8.380 nan 0.000 0.426 231 E N 1.698 121.534 120.200 -0.606 0.000 2.077 231 E HA -0.140 4.231 4.350 0.036 0.000 0.193 231 E C 1.529 178.021 176.600 -0.180 0.000 0.989 231 E CA 1.475 57.764 56.400 -0.185 0.000 0.800 231 E CB 0.118 29.767 29.700 -0.086 0.000 0.746 231 E HN 0.203 nan 8.360 nan 0.000 0.452 232 K N -0.014 120.152 120.400 -0.391 0.000 2.026 232 K HA -0.060 4.281 4.320 0.036 0.000 0.208 232 K C 2.252 178.718 176.600 -0.224 0.000 1.048 232 K CA 1.633 57.601 56.287 -0.532 0.000 0.929 232 K CB -0.275 31.626 32.500 -0.998 0.000 0.713 232 K HN 0.181 nan 8.250 nan 0.000 0.439 233 I N 0.516 120.960 120.570 -0.211 0.000 2.151 233 I HA -0.337 3.854 4.170 0.036 0.000 0.243 233 I C 2.598 178.690 176.117 -0.041 0.000 1.080 233 I CA 1.678 62.921 61.300 -0.095 0.000 1.339 233 I CB -0.476 37.484 38.000 -0.066 0.000 1.039 233 I HN 0.305 nan 8.210 nan 0.000 0.409 234 H N 1.456 120.471 119.070 -0.091 0.000 2.353 234 H HA -0.145 4.431 4.556 0.034 0.000 0.300 234 H C 2.107 177.433 175.328 -0.004 0.000 1.090 234 H CA 1.769 57.806 56.048 -0.017 0.000 1.327 234 H CB -0.326 29.495 29.762 0.098 0.000 1.383 234 H HN 0.198 nan 8.280 nan 0.000 0.508 235 L N -0.336 120.745 121.223 -0.237 0.000 2.042 235 L HA -0.168 4.193 4.340 0.036 0.000 0.210 235 L C 2.588 179.390 176.870 -0.113 0.000 1.076 235 L CA 1.522 56.236 54.840 -0.210 0.000 0.749 235 L CB -0.397 41.656 42.059 -0.010 0.000 0.893 235 L HN 0.339 nan 8.230 nan 0.000 0.432 236 I N -0.363 120.173 120.570 -0.056 0.000 2.142 236 I HA -0.269 3.922 4.170 0.036 0.000 0.240 236 I C 2.619 178.602 176.117 -0.225 0.000 1.078 236 I CA 1.938 63.184 61.300 -0.089 0.000 1.343 236 I CB -0.667 37.257 38.000 -0.125 0.000 1.046 236 I HN 0.389 nan 8.210 nan 0.000 0.405 237 T N -2.901 111.483 114.554 -0.284 0.000 3.072 237 T HA -0.062 4.309 4.350 0.036 0.000 0.266 237 T C 1.315 176.017 174.700 0.004 0.000 1.127 237 T CA 1.248 63.215 62.100 -0.221 0.000 1.107 237 T CB -0.641 68.107 68.868 -0.201 0.000 0.910 237 T HN 0.479 nan 8.240 nan 0.000 0.513 238 T N -1.007 113.504 114.554 -0.071 0.000 3.200 238 T HA 0.213 4.585 4.350 0.036 0.000 0.284 238 T C 1.553 176.239 174.700 -0.024 0.000 1.009 238 T CA -0.182 61.895 62.100 -0.038 0.000 0.907 238 T CB 0.108 68.918 68.868 -0.098 0.000 1.120 238 T HN 0.593 nan 8.240 nan 0.000 0.534 239 Q N 1.688 121.498 119.800 0.017 0.000 2.224 239 Q HA 0.059 4.421 4.340 0.036 0.000 0.203 239 Q C 1.127 177.159 176.000 0.052 0.000 0.970 239 Q CA 1.047 56.869 55.803 0.032 0.000 0.865 239 Q CB -0.187 28.588 28.738 0.062 0.000 0.922 239 Q HN 0.591 nan 8.270 nan 0.000 0.445 240 S N -1.655 114.092 115.700 0.079 0.000 2.776 240 S HA 0.231 4.722 4.470 0.036 0.000 0.292 240 S C 0.273 174.911 174.600 0.064 0.000 1.187 240 S CA -0.189 58.047 58.200 0.059 0.000 0.834 240 S CB 1.155 64.382 63.200 0.046 0.000 1.199 240 S HN 0.038 nan 8.310 nan 0.000 0.514 241 T N 0.732 115.314 114.554 0.047 0.000 3.160 241 T HA 0.211 4.583 4.350 0.036 0.000 0.257 241 T C 0.501 175.230 174.700 0.048 0.000 1.147 241 T CA -0.028 62.101 62.100 0.049 0.000 1.064 241 T CB -0.761 68.130 68.868 0.038 0.000 0.949 241 T HN 0.458 nan 8.240 nan 0.000 0.526 242 L N 3.231 124.473 121.223 0.031 0.000 2.410 242 L HA 0.374 4.735 4.340 0.036 0.000 0.273 242 L C -2.169 174.699 176.870 -0.003 0.000 1.152 242 L CA -1.524 53.309 54.840 -0.013 0.000 0.855 242 L CB 1.071 43.078 42.059 -0.086 0.000 1.129 242 L HN 0.119 nan 8.230 nan 0.000 0.463 243 P HA 0.302 nan 4.420 nan 0.000 0.278 243 P C -1.415 175.880 177.300 -0.007 0.000 1.238 243 P CA -0.093 63.049 63.100 0.069 0.000 0.794 243 P CB 0.643 32.413 31.700 0.116 0.000 0.955 244 Y N 0.389 120.737 120.300 0.080 0.000 2.528 244 Y HA 0.652 5.224 4.550 0.037 0.000 0.335 244 Y C 0.517 176.446 175.900 0.048 0.000 1.093 244 Y CA -0.727 57.438 58.100 0.108 0.000 1.134 244 Y CB 1.630 40.191 38.460 0.167 0.000 1.253 244 Y HN 0.356 nan 8.280 nan 0.000 0.478 245 A N 2.057 125.022 122.820 0.242 0.000 2.340 245 A HA 0.729 5.070 4.320 0.036 0.000 0.331 245 A C -1.876 175.843 177.584 0.223 0.000 1.140 245 A CA -0.634 51.476 52.037 0.122 0.000 0.801 245 A CB 1.101 20.224 19.000 0.204 0.000 1.234 245 A HN 0.636 nan 8.150 nan 0.000 0.469 246 L N 1.250 122.547 121.223 0.123 0.000 2.329 246 L HA 0.855 5.216 4.340 0.036 0.000 0.279 246 L C -0.255 176.646 176.870 0.052 0.000 1.014 246 L CA -0.453 54.379 54.840 -0.013 0.000 0.814 246 L CB 1.646 43.436 42.059 -0.448 0.000 1.257 246 L HN 0.736 nan 8.230 nan 0.000 0.424 247 R N 4.974 125.472 120.500 -0.003 0.000 2.360 247 R HA 0.659 5.021 4.340 0.036 0.000 0.318 247 R C -1.571 174.572 176.300 -0.262 0.000 0.950 247 R CA -0.335 55.672 56.100 -0.155 0.000 0.837 247 R CB 0.801 30.852 30.300 -0.414 0.000 1.165 247 R HN 0.792 nan 8.270 nan 0.000 0.458 248 I N 3.057 123.460 120.570 -0.279 0.000 2.359 248 I HA 0.300 4.492 4.170 0.036 0.000 0.294 248 I C -0.139 175.699 176.117 -0.464 0.000 0.987 248 I CA -0.454 60.606 61.300 -0.400 0.000 1.225 248 I CB 1.793 39.445 38.000 -0.580 0.000 1.366 248 I HN 0.624 nan 8.210 nan 0.000 0.466 249 E N 6.131 126.067 120.200 -0.439 0.000 2.218 249 E HA 0.508 4.880 4.350 0.036 0.000 0.263 249 E C -1.598 174.757 176.600 -0.409 0.000 0.879 249 E CA -0.703 55.444 56.400 -0.422 0.000 0.762 249 E CB 1.394 30.879 29.700 -0.359 0.000 1.166 249 E HN 0.280 nan 8.360 nan 0.000 0.415 250 L N 2.818 123.754 121.223 -0.478 0.000 2.319 250 L HA 0.562 4.923 4.340 0.036 0.000 0.267 250 L C -0.443 176.281 176.870 -0.243 0.000 1.011 250 L CA -0.601 54.007 54.840 -0.386 0.000 0.818 250 L CB 1.642 43.388 42.059 -0.522 0.000 1.316 250 L HN 0.606 nan 8.230 nan 0.000 0.432 251 E N 0.287 120.459 120.200 -0.048 0.000 2.291 251 E HA 0.351 4.723 4.350 0.036 0.000 0.276 251 E C -1.573 175.108 176.600 0.135 0.000 0.896 251 E CA -0.568 55.867 56.400 0.059 0.000 0.774 251 E CB 1.913 31.571 29.700 -0.070 0.000 1.227 251 E HN 0.737 nan 8.360 nan 0.000 0.413 252 D N 1.647 122.224 120.400 0.296 0.000 2.507 252 D HA 0.126 4.787 4.640 0.036 0.000 0.280 252 D C 0.131 176.493 176.300 0.104 0.000 1.219 252 D CA -0.355 53.838 54.000 0.323 0.000 1.085 252 D CB 0.232 41.282 40.800 0.417 0.000 1.134 252 D HN 0.463 nan 8.370 nan 0.000 0.583 253 W N -0.565 120.872 121.300 0.228 0.000 3.364 253 W HA 0.284 4.966 4.660 0.035 0.000 0.397 253 W C 0.683 177.273 176.519 0.119 0.000 1.107 253 W CA -0.117 57.305 57.345 0.129 0.000 1.892 253 W CB -0.217 29.283 29.460 0.066 0.000 1.027 253 W HN 0.419 nan 8.180 nan 0.000 0.761 254 S N -1.781 114.071 115.700 0.254 0.000 2.977 254 S HA 0.459 4.950 4.470 0.036 0.000 0.250 254 S C 1.188 175.851 174.600 0.104 0.000 1.005 254 S CA 0.016 58.313 58.200 0.163 0.000 1.081 254 S CB 0.090 63.368 63.200 0.130 0.000 1.018 254 S HN 0.454 nan 8.310 nan 0.000 0.539 255 G N 1.513 110.367 108.800 0.090 0.000 2.189 255 G HA2 -0.301 3.680 3.960 0.036 0.000 0.267 255 G HA3 -0.301 3.680 3.960 0.036 0.000 0.267 255 G C -0.013 174.937 174.900 0.083 0.000 0.975 255 G CA 0.533 45.671 45.100 0.063 0.000 0.644 255 G HN 0.637 nan 8.290 nan 0.000 0.537 256 K N 0.398 120.871 120.400 0.122 0.000 2.154 256 K HA 0.595 4.936 4.320 0.036 0.000 0.264 256 K C 0.256 177.051 176.600 0.325 0.000 1.008 256 K CA -0.060 56.339 56.287 0.187 0.000 0.937 256 K CB 0.837 33.418 32.500 0.135 0.000 1.002 256 K HN 0.251 nan 8.250 nan 0.000 0.469 257 K N 0.306 120.891 120.400 0.309 0.000 2.477 257 K HA 0.584 4.925 4.320 0.036 0.000 0.255 257 K C -0.652 175.922 176.600 -0.044 0.000 0.952 257 K CA -1.061 55.302 56.287 0.125 0.000 0.826 257 K CB 2.321 34.814 32.500 -0.011 0.000 1.331 257 K HN 0.742 nan 8.250 nan 0.000 0.437 258 G N 0.210 108.656 108.800 -0.589 0.000 2.690 258 G HA2 0.656 4.637 3.960 0.036 0.000 0.291 258 G HA3 0.656 4.637 3.960 0.036 0.000 0.291 258 G C -1.190 173.299 174.900 -0.684 0.000 1.403 258 G CA -0.568 44.043 45.100 -0.814 0.000 0.864 258 G HN 0.545 nan 8.290 nan 0.000 0.480 259 T N -2.590 111.665 114.554 -0.498 0.000 2.883 259 T HA 0.856 5.227 4.350 0.036 0.000 0.301 259 T C -0.699 173.827 174.700 -0.291 0.000 1.158 259 T CA -0.328 61.527 62.100 -0.409 0.000 1.007 259 T CB 1.998 70.689 68.868 -0.295 0.000 1.186 259 T HN 2.003 nan 8.240 nan 0.000 0.499 260 A N 1.632 124.297 122.820 -0.258 0.000 2.408 260 A HA 0.713 5.054 4.320 0.036 0.000 0.295 260 A C -1.468 176.049 177.584 -0.113 0.000 1.040 260 A CA -0.799 51.216 52.037 -0.036 0.000 0.707 260 A CB 1.284 20.351 19.000 0.111 0.000 1.235 260 A HN 0.810 nan 8.150 nan 0.000 0.418 261 D N 0.712 120.949 120.400 -0.273 0.000 2.350 261 D HA 0.601 5.262 4.640 0.036 0.000 0.245 261 D C -1.428 174.538 176.300 -0.556 0.000 1.036 261 D CA 0.398 54.229 54.000 -0.282 0.000 0.848 261 D CB 1.569 42.240 40.800 -0.214 0.000 1.307 261 D HN 0.433 nan 8.370 nan 0.000 0.469 262 Y N -0.039 120.180 120.300 -0.135 0.000 2.442 262 Y HA 0.521 5.093 4.550 0.036 0.000 0.344 262 Y C 0.112 175.843 175.900 -0.282 0.000 0.976 262 Y CA -1.071 56.908 58.100 -0.202 0.000 1.040 262 Y CB 2.039 40.374 38.460 -0.208 0.000 1.228 262 Y HN 0.385 nan 8.280 nan 0.000 0.451 263 A N 1.473 124.048 122.820 -0.408 0.000 2.301 263 A HA 0.639 4.980 4.320 0.036 0.000 0.312 263 A C 0.026 177.369 177.584 -0.401 0.000 1.182 263 A CA -0.581 50.988 52.037 -0.780 0.000 0.826 263 A CB 0.270 18.408 19.000 -1.436 0.000 1.134 263 A HN 1.167 nan 8.150 nan 0.000 0.501 264 V N 1.411 121.118 119.914 -0.346 0.000 6.110 264 V HA -0.223 3.918 4.120 0.036 0.000 0.322 264 V C -0.023 176.150 176.094 0.132 0.000 0.518 264 V CA 1.057 63.325 62.300 -0.054 0.000 0.655 264 V CB -2.706 29.102 31.823 -0.025 0.000 0.283 264 V HN 1.093 nan 8.190 nan 0.000 0.990 265 F N 2.842 122.820 119.950 0.046 0.000 2.456 265 F HA 0.594 5.141 4.527 0.034 0.000 0.358 265 F C 0.502 176.347 175.800 0.075 0.000 1.095 265 F CA 0.228 58.279 58.000 0.085 0.000 1.216 265 F CB 0.539 39.590 39.000 0.085 0.000 1.125 265 F HN 0.243 nan 8.300 nan 0.000 0.549 266 K N 4.692 124.693 120.400 -0.664 0.000 2.502 266 K HA 0.623 4.965 4.320 0.036 0.000 0.257 266 K C -1.846 174.373 176.600 -0.636 0.000 0.938 266 K CA -1.052 54.908 56.287 -0.544 0.000 0.819 266 K CB 2.774 35.170 32.500 -0.172 0.000 1.333 266 K HN 0.406 nan 8.250 nan 0.000 0.434 267 V N 1.754 121.462 119.914 -0.343 0.000 2.483 267 V HA 0.369 4.510 4.120 0.036 0.000 0.297 267 V C 0.553 176.733 176.094 0.144 0.000 1.027 267 V CA -0.681 61.566 62.300 -0.089 0.000 0.855 267 V CB 1.558 33.395 31.823 0.023 0.000 0.995 267 V HN 0.981 nan 8.190 nan 0.000 0.424 268 G N 3.110 111.968 108.800 0.097 0.000 2.525 268 G HA2 0.307 4.289 3.960 0.036 0.000 0.276 268 G HA3 0.307 4.289 3.960 0.036 0.000 0.276 268 G C 0.270 174.941 174.900 -0.383 0.000 1.388 268 G CA -0.168 44.928 45.100 -0.007 0.000 1.050 268 G HN 0.576 nan 8.290 nan 0.000 0.520 269 T N -0.696 113.550 114.554 -0.513 0.000 2.900 269 T HA 0.054 4.425 4.350 0.036 0.000 0.307 269 T C 1.589 175.943 174.700 -0.576 0.000 1.065 269 T CA 0.430 62.158 62.100 -0.619 0.000 1.105 269 T CB 1.144 69.843 68.868 -0.283 0.000 0.979 269 T HN 0.683 nan 8.240 nan 0.000 0.544 270 E N 1.206 120.986 120.200 -0.700 0.000 2.077 270 E HA -0.177 4.195 4.350 0.036 0.000 0.193 270 E C 1.542 177.932 176.600 -0.351 0.000 0.989 270 E CA 1.325 57.170 56.400 -0.925 0.000 0.800 270 E CB 0.068 29.442 29.700 -0.544 0.000 0.746 270 E HN 0.584 nan 8.360 nan 0.000 0.452 271 E N 0.787 120.862 120.200 -0.209 0.000 2.171 271 E HA -0.186 4.186 4.350 0.036 0.000 0.197 271 E C 1.105 177.650 176.600 -0.092 0.000 0.997 271 E CA 1.429 57.764 56.400 -0.108 0.000 0.810 271 E CB -0.120 29.536 29.700 -0.074 0.000 0.738 271 E HN 0.220 nan 8.360 nan 0.000 0.467 272 D N -0.506 119.824 120.400 -0.117 0.000 2.395 272 D HA 0.039 4.701 4.640 0.036 0.000 0.226 272 D C -0.505 175.791 176.300 -0.006 0.000 1.146 272 D CA -0.061 53.906 54.000 -0.054 0.000 0.830 272 D CB -0.121 40.651 40.800 -0.048 0.000 0.958 272 D HN -0.184 nan 8.370 nan 0.000 0.501 273 K N -0.211 120.180 120.400 -0.016 0.000 3.096 273 K HA -0.258 4.084 4.320 0.036 0.000 0.266 273 K C -0.632 176.170 176.600 0.336 0.000 1.043 273 K CA 0.256 56.664 56.287 0.201 0.000 0.758 273 K CB -2.530 30.094 32.500 0.206 0.000 1.260 273 K HN 0.317 nan 8.250 nan 0.000 0.481 274 Y N -1.732 118.682 120.300 0.190 0.000 3.037 274 Y HA -0.345 4.226 4.550 0.036 0.000 0.204 274 Y C 1.002 177.093 175.900 0.317 0.000 1.275 274 Y CA 1.190 59.370 58.100 0.133 0.000 1.066 274 Y CB -1.394 37.064 38.460 -0.004 0.000 1.305 274 Y HN 0.354 nan 8.280 nan 0.000 0.499 275 R N 1.201 121.886 120.500 0.309 0.000 2.623 275 R HA 0.347 4.708 4.340 0.036 0.000 0.271 275 R C 0.071 176.438 176.300 0.112 0.000 1.043 275 R CA -0.399 55.852 56.100 0.251 0.000 1.083 275 R CB 0.405 30.767 30.300 0.104 0.000 0.974 275 R HN 0.517 nan 8.270 nan 0.000 0.436 276 L N 4.349 125.500 121.223 -0.119 0.000 2.289 276 L HA 0.448 4.809 4.340 0.036 0.000 0.285 276 L C -0.813 175.847 176.870 -0.351 0.000 1.049 276 L CA -0.159 54.356 54.840 -0.541 0.000 0.804 276 L CB 1.511 42.683 42.059 -1.479 0.000 1.195 276 L HN 0.924 nan 8.230 nan 0.000 0.428 277 T N 0.963 115.342 114.554 -0.292 0.000 2.894 277 T HA 0.664 5.035 4.350 0.036 0.000 0.309 277 T C -1.092 173.582 174.700 -0.044 0.000 1.208 277 T CA -0.632 61.345 62.100 -0.206 0.000 1.016 277 T CB 1.722 70.508 68.868 -0.137 0.000 1.192 277 T HN 0.673 nan 8.240 nan 0.000 0.491 278 Y N -1.096 119.198 120.300 -0.011 0.000 2.592 278 Y HA 0.821 5.392 4.550 0.035 0.000 0.334 278 Y C 0.676 176.631 175.900 0.091 0.000 1.136 278 Y CA -1.075 57.063 58.100 0.064 0.000 1.042 278 Y CB 0.823 39.392 38.460 0.181 0.000 1.325 278 Y HN 0.795 nan 8.280 nan 0.000 0.457 279 A N 1.811 124.793 122.820 0.269 0.000 1.854 279 A HA 0.308 4.649 4.320 0.036 0.000 0.214 279 A C -0.170 177.714 177.584 0.500 0.000 1.192 279 A CA 2.181 54.382 52.037 0.272 0.000 0.611 279 A CB -0.622 18.522 19.000 0.241 0.000 0.832 279 A HN 1.207 nan 8.150 nan 0.000 0.442 280 Y N -5.652 114.940 120.300 0.487 0.000 2.702 280 Y HA 0.563 5.135 4.550 0.037 0.000 0.336 280 Y C -0.928 175.211 175.900 0.399 0.000 1.203 280 Y CA -2.480 55.916 58.100 0.492 0.000 1.072 280 Y CB 0.101 38.723 38.460 0.270 0.000 1.327 280 Y HN 0.107 nan 8.280 nan 0.000 0.456 281 F N 3.720 123.859 119.950 0.316 0.000 2.472 281 F HA 0.436 4.984 4.527 0.035 0.000 0.364 281 F C 0.487 176.308 175.800 0.035 0.000 1.090 281 F CA -0.875 57.056 58.000 -0.114 0.000 1.188 281 F CB 0.495 39.472 39.000 -0.038 0.000 1.105 281 F HN 0.643 nan 8.300 nan 0.000 0.536 282 I N 4.063 124.229 120.570 -0.673 0.000 2.277 282 I HA 0.156 4.347 4.170 0.036 0.000 0.243 282 I C 1.365 177.037 176.117 -0.742 0.000 1.094 282 I CA 1.078 62.124 61.300 -0.423 0.000 1.393 282 I CB -0.632 37.211 38.000 -0.263 0.000 1.078 282 I HN 0.777 nan 8.210 nan 0.000 0.417 283 G N -0.715 107.201 108.800 -1.473 0.000 2.356 283 G HA2 0.439 4.420 3.960 0.036 0.000 0.300 283 G HA3 0.439 4.420 3.960 0.036 0.000 0.300 283 G C -0.913 173.633 174.900 -0.591 0.000 1.331 283 G CA -0.218 44.243 45.100 -1.063 0.000 0.905 283 G HN 0.547 nan 8.290 nan 0.000 0.587 284 G N -1.311 107.422 108.800 -0.113 0.000 2.306 284 G HA2 0.440 4.421 3.960 0.036 0.000 0.340 284 G HA3 0.440 4.421 3.960 0.036 0.000 0.340 284 G C 0.049 175.007 174.900 0.097 0.000 1.630 284 G CA 0.389 45.481 45.100 -0.013 0.000 0.937 284 G HN 0.795 nan 8.290 nan 0.000 0.693 285 E N 0.196 120.403 120.200 0.012 0.000 2.409 285 E HA 0.002 4.373 4.350 0.036 0.000 0.198 285 E C 2.448 179.063 176.600 0.024 0.000 1.024 285 E CA 1.121 57.559 56.400 0.064 0.000 0.861 285 E CB 0.119 29.863 29.700 0.074 0.000 0.788 285 E HN 0.661 nan 8.360 nan 0.000 0.521 286 A N 0.886 123.598 122.820 -0.180 0.000 2.119 286 A HA 0.260 4.601 4.320 0.036 0.000 0.216 286 A C 1.138 178.877 177.584 0.259 0.000 1.152 286 A CA 0.860 52.700 52.037 -0.327 0.000 0.708 286 A CB -0.203 18.435 19.000 -0.603 0.000 0.805 286 A HN 0.277 nan 8.150 nan 0.000 0.460 287 G N -0.615 108.344 108.800 0.266 0.000 2.712 287 G HA2 -0.057 3.925 3.960 0.036 0.000 0.686 287 G HA3 -0.057 3.925 3.960 0.036 0.000 0.686 287 G C -0.645 174.202 174.900 -0.087 0.000 1.321 287 G CA -0.079 45.112 45.100 0.152 0.000 0.813 287 G HN 0.375 nan 8.290 nan 0.000 0.599 288 D N 1.141 121.140 120.400 -0.669 0.000 2.608 288 D HA 0.539 5.200 4.640 0.036 0.000 0.224 288 D C 1.565 177.676 176.300 -0.315 0.000 1.123 288 D CA 0.889 54.365 54.000 -0.873 0.000 1.030 288 D CB 0.177 40.188 40.800 -1.315 0.000 1.093 288 D HN 0.908 nan 8.370 nan 0.000 0.497 289 A N 2.615 125.139 122.820 -0.495 0.000 1.969 289 A HA -0.149 4.193 4.320 0.036 0.000 0.218 289 A C 1.670 179.187 177.584 -0.111 0.000 1.169 289 A CA 0.657 52.268 52.037 -0.709 0.000 0.635 289 A CB -0.623 17.174 19.000 -2.005 0.000 0.810 289 A HN 0.490 nan 8.150 nan 0.000 0.445 290 F N 0.370 120.288 119.950 -0.054 0.000 2.373 290 F HA -0.118 4.430 4.527 0.035 0.000 0.300 290 F C 1.778 177.821 175.800 0.405 0.000 1.080 290 F CA 1.201 59.369 58.000 0.280 0.000 1.417 290 F CB -0.888 38.192 39.000 0.133 0.000 1.070 290 F HN 0.357 nan 8.300 nan 0.000 0.546 291 D N -0.555 120.121 120.400 0.460 0.000 2.363 291 D HA 0.246 4.908 4.640 0.036 0.000 0.220 291 D C 0.912 177.381 176.300 0.283 0.000 0.994 291 D CA 1.041 55.250 54.000 0.349 0.000 0.890 291 D CB 0.063 40.988 40.800 0.208 0.000 0.906 291 D HN 0.284 nan 8.370 nan 0.000 0.530 292 G N -0.710 108.267 108.800 0.294 0.000 2.663 292 G HA2 -0.054 3.927 3.960 0.036 0.000 0.686 292 G HA3 -0.054 3.927 3.960 0.036 0.000 0.686 292 G C -1.047 173.972 174.900 0.199 0.000 1.246 292 G CA -0.518 44.736 45.100 0.257 0.000 0.795 292 G HN 0.161 nan 8.290 nan 0.000 0.627 293 F N 1.030 120.945 119.950 -0.059 0.000 2.576 293 F HA 0.650 5.198 4.527 0.036 0.000 0.313 293 F C -0.027 175.627 175.800 -0.242 0.000 1.078 293 F CA -1.533 56.297 58.000 -0.285 0.000 0.921 293 F CB 1.990 40.574 39.000 -0.693 0.000 1.232 293 F HN 0.379 nan 8.300 nan 0.000 0.459 294 N N 5.659 123.727 118.700 -1.054 0.000 2.968 294 N HA 0.075 4.836 4.740 0.036 0.000 0.271 294 N C 0.708 175.821 175.510 -0.661 0.000 1.174 294 N CA 0.191 52.851 53.050 -0.650 0.000 1.096 294 N CB -0.092 38.081 38.487 -0.523 0.000 1.403 294 N HN 0.555 nan 8.380 nan 0.000 0.522 295 F N 0.668 120.519 119.950 -0.164 0.000 2.333 295 F HA -0.058 4.490 4.527 0.035 0.000 0.300 295 F C 2.192 177.995 175.800 0.006 0.000 1.083 295 F CA 1.186 59.221 58.000 0.058 0.000 1.395 295 F CB 0.014 39.082 39.000 0.114 0.000 1.056 295 F HN 0.541 nan 8.300 nan 0.000 0.529 296 G N -0.608 108.264 108.800 0.120 0.000 2.234 296 G HA2 -0.327 3.655 3.960 0.036 0.000 0.235 296 G HA3 -0.327 3.655 3.960 0.036 0.000 0.235 296 G C 0.966 175.920 174.900 0.089 0.000 0.997 296 G CA 0.471 45.615 45.100 0.073 0.000 0.623 296 G HN 0.304 nan 8.290 nan 0.000 0.514 297 D N 0.622 121.096 120.400 0.122 0.000 2.117 297 D HA 0.226 4.888 4.640 0.036 0.000 0.197 297 D C 0.930 177.269 176.300 0.065 0.000 0.987 297 D CA 1.859 55.910 54.000 0.085 0.000 0.829 297 D CB 0.093 40.930 40.800 0.062 0.000 0.961 297 D HN 0.650 nan 8.370 nan 0.000 0.460 298 D N -3.330 117.113 120.400 0.071 0.000 2.602 298 D HA 0.230 4.892 4.640 0.036 0.000 0.236 298 D C -2.280 174.054 176.300 0.058 0.000 1.209 298 D CA -1.552 52.486 54.000 0.063 0.000 0.831 298 D CB 2.074 42.919 40.800 0.075 0.000 1.478 298 D HN -0.341 nan 8.370 nan 0.000 0.438 299 P HA -0.021 nan 4.420 nan 0.000 0.226 299 P C 0.682 177.993 177.300 0.019 0.000 1.153 299 P CA 0.752 63.863 63.100 0.019 0.000 0.777 299 P CB 0.154 31.860 31.700 0.009 0.000 0.794 300 S N -2.325 113.408 115.700 0.054 0.000 2.558 300 S HA -0.030 4.461 4.470 0.036 0.000 0.217 300 S C 1.445 176.108 174.600 0.105 0.000 0.975 300 S CA 0.128 58.352 58.200 0.039 0.000 0.912 300 S CB -0.791 62.475 63.200 0.110 0.000 0.776 300 S HN -0.023 nan 8.310 nan 0.000 0.526 301 D N 2.963 123.448 120.400 0.141 0.000 2.230 301 D HA -0.228 4.434 4.640 0.036 0.000 0.189 301 D C 1.717 178.142 176.300 0.208 0.000 1.006 301 D CA 1.831 55.952 54.000 0.202 0.000 0.853 301 D CB -0.419 40.519 40.800 0.229 0.000 0.959 301 D HN 0.559 nan 8.370 nan 0.000 0.449 302 K N 0.299 120.770 120.400 0.118 0.000 2.103 302 K HA -0.092 4.249 4.320 0.036 0.000 0.207 302 K C 2.035 178.727 176.600 0.154 0.000 1.048 302 K CA 1.332 57.684 56.287 0.108 0.000 0.930 302 K CB -0.037 32.466 32.500 0.005 0.000 0.716 302 K HN -0.076 nan 8.250 nan 0.000 0.444 303 S N -0.602 115.137 115.700 0.064 0.000 2.515 303 S HA -0.028 4.463 4.470 0.036 0.000 0.231 303 S C 0.751 175.419 174.600 0.113 0.000 0.987 303 S CA 0.493 58.723 58.200 0.051 0.000 0.936 303 S CB -0.040 63.040 63.200 -0.201 0.000 0.766 303 S HN 0.394 nan 8.310 nan 0.000 0.528 304 Y N 0.573 120.953 120.300 0.133 0.000 2.531 304 Y HA 0.113 4.684 4.550 0.035 0.000 0.249 304 Y C 1.705 177.555 175.900 -0.082 0.000 1.168 304 Y CA 0.069 58.171 58.100 0.003 0.000 1.226 304 Y CB 0.727 39.172 38.460 -0.025 0.000 1.177 304 Y HN 0.298 nan 8.280 nan 0.000 0.527 305 T N -3.583 111.049 114.554 0.130 0.000 3.170 305 T HA 0.125 4.496 4.350 0.036 0.000 0.288 305 T C -0.293 174.344 174.700 -0.105 0.000 0.992 305 T CA -0.371 61.742 62.100 0.021 0.000 0.909 305 T CB -0.988 68.041 68.868 0.268 0.000 1.133 305 T HN 0.182 nan 8.240 nan 0.000 0.530 306 Y N 0.318 120.563 120.300 -0.091 0.000 2.301 306 Y HA 0.668 5.240 4.550 0.036 0.000 0.325 306 Y C 0.618 176.414 175.900 -0.174 0.000 1.203 306 Y CA -0.916 57.163 58.100 -0.036 0.000 1.255 306 Y CB 0.613 39.096 38.460 0.037 0.000 1.232 306 Y HN 0.070 nan 8.280 nan 0.000 0.501 307 H N -0.304 118.851 119.070 0.143 0.000 2.705 307 H HA 0.162 4.740 4.556 0.036 0.000 0.269 307 H C -0.046 175.196 175.328 -0.143 0.000 0.998 307 H CA -0.266 55.732 56.048 -0.082 0.000 1.193 307 H CB 0.083 29.751 29.762 -0.156 0.000 1.485 307 H HN 0.567 nan 8.280 nan 0.000 0.521 308 N N 1.232 120.017 118.700 0.143 0.000 2.440 308 N HA 0.093 4.855 4.740 0.036 0.000 0.265 308 N C 1.208 176.698 175.510 -0.032 0.000 1.239 308 N CA 1.351 54.319 53.050 -0.137 0.000 0.909 308 N CB 0.437 38.675 38.487 -0.414 0.000 1.066 308 N HN 0.681 nan 8.380 nan 0.000 0.474 309 G N 2.830 111.555 108.800 -0.125 0.000 2.213 309 G HA2 -0.234 3.747 3.960 0.036 0.000 0.236 309 G HA3 -0.234 3.747 3.960 0.036 0.000 0.236 309 G C 0.291 175.186 174.900 -0.009 0.000 0.991 309 G CA -0.093 44.983 45.100 -0.040 0.000 0.629 309 G HN 0.500 nan 8.290 nan 0.000 0.517 310 M N 0.885 120.468 119.600 -0.029 0.000 2.245 310 M HA 0.386 4.887 4.480 0.036 0.000 0.330 310 M C 1.207 177.624 176.300 0.195 0.000 1.098 310 M CA 0.201 55.528 55.300 0.045 0.000 1.172 310 M CB 0.260 32.894 32.600 0.057 0.000 1.467 310 M HN 0.259 nan 8.290 nan 0.000 0.454 311 R N 0.306 120.936 120.500 0.216 0.000 2.549 311 R HA 0.443 4.805 4.340 0.036 0.000 0.267 311 R C -0.666 175.856 176.300 0.370 0.000 1.045 311 R CA -0.656 55.629 56.100 0.308 0.000 1.115 311 R CB 0.791 31.203 30.300 0.187 0.000 1.121 311 R HN 0.414 nan 8.270 nan 0.000 0.543 312 F N 0.147 120.254 119.950 0.262 0.000 2.399 312 F HA 0.202 4.752 4.527 0.039 0.000 0.342 312 F C -0.225 175.684 175.800 0.181 0.000 1.106 312 F CA 0.589 58.585 58.000 -0.006 0.000 1.196 312 F CB 1.202 40.144 39.000 -0.097 0.000 1.163 312 F HN 0.245 nan 8.300 nan 0.000 0.547 313 S N 1.977 117.383 115.700 -0.491 0.000 2.541 313 S HA 0.671 5.163 4.470 0.036 0.000 0.280 313 S C -0.757 173.710 174.600 -0.221 0.000 1.112 313 S CA -0.722 57.388 58.200 -0.150 0.000 0.925 313 S CB 1.866 64.997 63.200 -0.116 0.000 1.067 313 S HN 0.777 nan 8.310 nan 0.000 0.479 314 T N -0.712 113.856 114.554 0.024 0.000 2.901 314 T HA 0.525 4.896 4.350 0.036 0.000 0.293 314 T C 0.908 175.599 174.700 -0.016 0.000 1.084 314 T CA -0.963 61.132 62.100 -0.007 0.000 1.008 314 T CB 0.507 69.426 68.868 0.084 0.000 1.170 314 T HN 0.458 nan 8.240 nan 0.000 0.509 315 F N 0.962 120.966 119.950 0.091 0.000 2.236 315 F HA -0.026 4.522 4.527 0.035 0.000 0.302 315 F C 1.244 177.075 175.800 0.052 0.000 1.073 315 F CA 1.457 59.498 58.000 0.068 0.000 1.336 315 F CB -0.823 38.220 39.000 0.072 0.000 1.040 315 F HN 0.607 nan 8.300 nan 0.000 0.507 316 D N -0.494 119.692 120.400 -0.358 0.000 2.424 316 D HA 0.122 4.784 4.640 0.036 0.000 0.220 316 D C -0.564 175.632 176.300 -0.174 0.000 1.150 316 D CA -0.292 53.608 54.000 -0.167 0.000 0.831 316 D CB -0.984 39.641 40.800 -0.292 0.000 0.981 316 D HN 0.560 nan 8.370 nan 0.000 0.500 317 N N 0.531 119.126 118.700 -0.176 0.000 2.976 317 N HA 0.001 4.763 4.740 0.036 0.000 0.220 317 N C -1.810 173.579 175.510 -0.201 0.000 1.428 317 N CA -0.343 52.520 53.050 -0.313 0.000 0.748 317 N CB 0.742 38.816 38.487 -0.689 0.000 1.484 317 N HN -0.107 nan 8.380 nan 0.000 0.578 318 D N 1.518 121.840 120.400 -0.130 0.000 2.325 318 D HA 0.179 4.840 4.640 0.036 0.000 0.251 318 D C -0.432 175.820 176.300 -0.079 0.000 1.196 318 D CA 0.226 54.184 54.000 -0.069 0.000 0.866 318 D CB 0.701 41.477 40.800 -0.040 0.000 1.101 318 D HN 0.555 nan 8.370 nan 0.000 0.476 319 N N 2.247 120.921 118.700 -0.044 0.000 2.305 319 N HA 0.099 4.861 4.740 0.036 0.000 0.248 319 N C -0.905 174.612 175.510 0.012 0.000 1.290 319 N CA -0.542 52.494 53.050 -0.024 0.000 0.873 319 N CB 0.676 39.157 38.487 -0.010 0.000 1.261 319 N HN 0.419 nan 8.380 nan 0.000 0.504 320 D N -1.012 119.401 120.400 0.021 0.000 2.440 320 D HA 0.172 4.833 4.640 0.036 0.000 0.269 320 D C 0.255 176.582 176.300 0.047 0.000 1.249 320 D CA -0.422 53.603 54.000 0.043 0.000 1.055 320 D CB 0.481 41.325 40.800 0.073 0.000 1.104 320 D HN -0.182 nan 8.370 nan 0.000 0.561 321 N N -1.265 117.472 118.700 0.061 0.000 2.380 321 N HA 0.149 4.910 4.740 0.036 0.000 0.255 321 N C -1.204 174.358 175.510 0.087 0.000 1.158 321 N CA -0.294 52.799 53.050 0.072 0.000 0.878 321 N CB -0.071 38.485 38.487 0.114 0.000 1.138 321 N HN 0.291 nan 8.380 nan 0.000 0.509 322 F N 2.458 122.339 119.950 -0.114 0.000 2.469 322 F HA 0.244 4.792 4.527 0.035 0.000 0.332 322 F C 1.589 177.326 175.800 -0.105 0.000 1.103 322 F CA -1.505 56.400 58.000 -0.157 0.000 0.979 322 F CB 1.266 40.162 39.000 -0.173 0.000 1.137 322 F HN -0.026 nan 8.300 nan 0.000 0.463 323 E N 2.615 122.458 120.200 -0.596 0.000 2.204 323 E HA -0.009 4.363 4.350 0.036 0.000 0.195 323 E C 0.911 177.041 176.600 -0.783 0.000 0.990 323 E CA 0.957 57.023 56.400 -0.558 0.000 0.821 323 E CB -0.496 28.952 29.700 -0.419 0.000 0.750 323 E HN 0.661 nan 8.360 nan 0.000 0.477 324 G N 0.923 108.681 108.800 -1.736 0.000 2.543 324 G HA2 0.185 4.167 3.960 0.036 0.000 0.267 324 G HA3 0.185 4.167 3.960 0.036 0.000 0.267 324 G C -0.758 173.944 174.900 -0.331 0.000 1.406 324 G CA -0.588 43.881 45.100 -1.051 0.000 1.048 324 G HN 0.249 nan 8.290 nan 0.000 0.548 325 N N -1.102 117.629 118.700 0.052 0.000 2.706 325 N HA 0.205 4.967 4.740 0.036 0.000 0.240 325 N C 1.110 176.766 175.510 0.244 0.000 1.039 325 N CA -0.770 52.371 53.050 0.151 0.000 0.888 325 N CB 0.558 39.104 38.487 0.098 0.000 1.128 325 N HN 0.331 nan 8.380 nan 0.000 0.512 326 c N 1.889 120.650 118.600 0.268 0.000 2.367 326 c HA -0.231 4.360 4.570 0.036 0.000 0.276 326 c C 2.821 176.987 174.090 0.127 0.000 1.195 326 c CA 1.478 57.881 56.329 0.123 0.000 1.756 326 c CB -1.279 41.260 42.510 0.048 0.000 2.046 326 c HN 0.896 nan 8.230 nan 0.000 0.453 327 A N -0.040 122.852 122.820 0.120 0.000 1.917 327 A HA -0.293 4.049 4.320 0.036 0.000 0.219 327 A C 2.115 179.817 177.584 0.197 0.000 1.182 327 A CA 2.285 54.399 52.037 0.128 0.000 0.633 327 A CB -0.728 18.307 19.000 0.059 0.000 0.819 327 A HN 0.777 nan 8.150 nan 0.000 0.448 328 E N -0.491 119.834 120.200 0.208 0.000 2.046 328 E HA -0.218 4.154 4.350 0.036 0.000 0.190 328 E C 2.221 178.923 176.600 0.170 0.000 0.982 328 E CA 1.144 57.672 56.400 0.214 0.000 0.800 328 E CB -0.189 29.625 29.700 0.190 0.000 0.756 328 E HN 0.777 nan 8.360 nan 0.000 0.449 329 Q N 0.222 120.130 119.800 0.180 0.000 2.030 329 Q HA -0.177 4.184 4.340 0.036 0.000 0.204 329 Q C 1.515 177.637 176.000 0.203 0.000 0.986 329 Q CA 1.569 57.492 55.803 0.200 0.000 0.843 329 Q CB -0.102 28.787 28.738 0.251 0.000 0.904 329 Q HN 0.266 nan 8.270 nan 0.000 0.420 330 D N -0.689 119.828 120.400 0.194 0.000 2.349 330 D HA 0.080 4.741 4.640 0.036 0.000 0.224 330 D C 0.495 176.941 176.300 0.244 0.000 1.029 330 D CA 0.802 54.938 54.000 0.228 0.000 0.879 330 D CB 0.071 40.981 40.800 0.184 0.000 0.906 330 D HN 0.430 nan 8.370 nan 0.000 0.528 331 G N 0.873 109.797 108.800 0.206 0.000 2.314 331 G HA2 -0.203 3.778 3.960 0.036 0.000 0.292 331 G HA3 -0.203 3.778 3.960 0.036 0.000 0.292 331 G C 0.284 175.316 174.900 0.221 0.000 1.059 331 G CA 0.746 45.961 45.100 0.192 0.000 0.982 331 G HN 0.541 nan 8.290 nan 0.000 0.505 332 S N -1.863 113.978 115.700 0.235 0.000 2.752 332 S HA 0.888 5.379 4.470 0.036 0.000 0.284 332 S C -0.105 174.523 174.600 0.047 0.000 1.189 332 S CA -0.066 58.260 58.200 0.210 0.000 0.835 332 S CB 1.752 65.014 63.200 0.103 0.000 1.192 332 S HN 1.764 nan 8.310 nan 0.000 0.506 333 G N 0.055 108.716 108.800 -0.233 0.000 2.478 333 G HA2 0.614 4.596 3.960 0.036 0.000 0.317 333 G HA3 0.614 4.596 3.960 0.036 0.000 0.317 333 G C -1.387 173.042 174.900 -0.785 0.000 1.259 333 G CA -0.635 43.841 45.100 -1.040 0.000 0.933 333 G HN 0.651 nan 8.290 nan 0.000 0.478 334 W N 2.703 123.068 121.300 -1.559 0.000 2.986 334 W HA 0.261 4.941 4.660 0.034 0.000 0.345 334 W C -1.296 174.573 176.519 -1.084 0.000 1.191 334 W CA -1.198 55.461 57.345 -1.143 0.000 1.170 334 W CB 1.129 30.412 29.460 -0.295 0.000 1.438 334 W HN 0.450 nan 8.180 nan 0.000 0.567 335 W N 5.043 125.872 121.300 -0.786 0.000 1.606 335 W HA 0.184 4.866 4.660 0.036 0.000 0.455 335 W C 0.085 176.632 176.519 0.046 0.000 0.711 335 W CA -0.178 56.953 57.345 -0.357 0.000 1.876 335 W CB -0.304 28.924 29.460 -0.387 0.000 1.776 335 W HN -0.125 nan 8.180 nan 0.000 0.229 336 M N 1.348 121.062 119.600 0.189 0.000 2.238 336 M HA -0.002 4.500 4.480 0.036 0.000 0.347 336 M C 0.936 177.292 176.300 0.093 0.000 1.173 336 M CA 0.535 55.971 55.300 0.226 0.000 1.147 336 M CB 0.594 33.271 32.600 0.128 0.000 1.547 336 M HN 0.236 nan 8.290 nan 0.000 0.455 337 N N 1.858 120.563 118.700 0.008 0.000 1.968 337 N HA 0.194 4.955 4.740 0.036 0.000 0.151 337 N C -0.124 175.353 175.510 -0.055 0.000 1.344 337 N CA 0.031 53.024 53.050 -0.095 0.000 1.057 337 N CB 0.474 38.795 38.487 -0.276 0.000 1.232 337 N HN 0.518 nan 8.380 nan 0.000 0.355 338 R N 0.320 120.765 120.500 -0.091 0.000 3.863 338 R HA 0.398 4.760 4.340 0.036 0.000 0.304 338 R C -0.290 175.796 176.300 -0.358 0.000 1.485 338 R CA 0.115 56.052 56.100 -0.272 0.000 1.355 338 R CB -1.236 28.760 30.300 -0.506 0.000 1.457 338 R HN 0.588 nan 8.270 nan 0.000 0.669 339 c N -1.647 116.809 118.600 -0.240 0.000 3.541 339 c HA -0.214 4.378 4.570 0.036 0.000 0.198 339 c C -0.261 173.836 174.090 0.011 0.000 1.469 339 c CA 0.787 56.998 56.329 -0.196 0.000 1.380 339 c CB -1.605 40.605 42.510 -0.498 0.000 3.221 339 c HN 0.934 nan 8.230 nan 0.000 0.907 340 H N -1.315 117.703 119.070 -0.087 0.000 2.917 340 H HA 0.704 5.282 4.556 0.036 0.000 0.299 340 H C -0.324 175.158 175.328 0.257 0.000 1.418 340 H CA 0.168 56.310 56.048 0.156 0.000 1.138 340 H CB 0.877 30.842 29.762 0.339 0.000 1.830 340 H HN 1.231 nan 8.280 nan 0.000 0.514 341 A N 0.376 123.629 122.820 0.721 0.000 2.140 341 A HA 0.591 4.932 4.320 0.036 0.000 0.199 341 A C 0.894 178.688 177.584 0.349 0.000 1.416 341 A CA 0.485 52.859 52.037 0.563 0.000 1.018 341 A CB 0.056 19.283 19.000 0.378 0.000 1.117 341 A HN 1.058 nan 8.150 nan 0.000 0.480 342 G N -0.792 108.279 108.800 0.451 0.000 2.544 342 G HA2 0.526 4.507 3.960 0.036 0.000 0.313 342 G HA3 0.526 4.507 3.960 0.036 0.000 0.313 342 G C -1.146 173.827 174.900 0.122 0.000 1.316 342 G CA -0.120 45.109 45.100 0.216 0.000 0.944 342 G HN 0.314 nan 8.290 nan 0.000 0.489 343 H N 4.147 123.030 119.070 -0.311 0.000 2.490 343 H HA 0.155 4.733 4.556 0.036 0.000 0.230 343 H C 0.443 175.266 175.328 -0.841 0.000 1.417 343 H CA -0.452 54.947 56.048 -1.081 0.000 1.449 343 H CB 0.743 29.870 29.762 -1.058 0.000 1.649 343 H HN 0.381 nan 8.280 nan 0.000 0.519 344 L N 1.010 121.612 121.223 -1.035 0.000 2.551 344 L HA -0.021 4.340 4.340 0.036 0.000 0.228 344 L C 0.783 177.314 176.870 -0.565 0.000 1.153 344 L CA 0.470 54.995 54.840 -0.524 0.000 0.851 344 L CB -0.147 41.846 42.059 -0.109 0.000 0.959 344 L HN 0.368 nan 8.230 nan 0.000 0.451 345 N N 0.482 118.697 118.700 -0.809 0.000 2.279 345 N HA 0.131 4.893 4.740 0.036 0.000 0.226 345 N C 0.596 175.758 175.510 -0.579 0.000 1.126 345 N CA 0.080 52.825 53.050 -0.508 0.000 0.846 345 N CB 0.703 39.195 38.487 0.008 0.000 1.050 345 N HN 0.153 nan 8.380 nan 0.000 0.502 346 G N 0.617 108.931 108.800 -0.809 0.000 2.502 346 G HA2 0.394 4.376 3.960 0.036 0.000 0.305 346 G HA3 0.394 4.376 3.960 0.036 0.000 0.305 346 G C -2.614 172.158 174.900 -0.214 0.000 1.190 346 G CA -1.163 43.647 45.100 -0.483 0.000 0.933 346 G HN -0.070 nan 8.290 nan 0.000 0.503 347 P HA -0.066 nan 4.420 nan 0.000 0.263 347 P C -0.955 176.127 177.300 -0.364 0.000 1.175 347 P CA 0.470 63.413 63.100 -0.261 0.000 0.761 347 P CB 0.185 31.639 31.700 -0.410 0.000 0.794 348 Y N 3.968 124.049 120.300 -0.366 0.000 2.404 348 Y HA 0.273 4.846 4.550 0.037 0.000 0.344 348 Y C -0.556 175.150 175.900 -0.323 0.000 0.995 348 Y CA 0.041 58.005 58.100 -0.226 0.000 1.201 348 Y CB 0.057 38.468 38.460 -0.081 0.000 1.151 348 Y HN 0.321 nan 8.280 nan 0.000 0.517 349 Y N 7.362 127.496 120.300 -0.277 0.000 2.342 349 Y HA 0.267 4.839 4.550 0.037 0.000 0.338 349 Y C 0.298 175.959 175.900 -0.399 0.000 0.965 349 Y CA -1.140 56.800 58.100 -0.267 0.000 1.159 349 Y CB 0.855 39.086 38.460 -0.382 0.000 1.157 349 Y HN 0.556 nan 8.280 nan 0.000 0.486 350 I N 2.444 122.921 120.570 -0.155 0.000 2.588 350 I HA 0.436 4.628 4.170 0.036 0.000 0.283 350 I C 0.990 176.498 176.117 -1.015 0.000 1.119 350 I CA 1.037 62.011 61.300 -0.543 0.000 1.419 350 I CB 0.534 38.489 38.000 -0.075 0.000 1.394 350 I HN 0.872 nan 8.210 nan 0.000 0.562 351 G N 3.642 111.124 108.800 -2.197 0.000 2.234 351 G HA2 -0.190 3.792 3.960 0.036 0.000 0.235 351 G HA3 -0.190 3.792 3.960 0.036 0.000 0.235 351 G C 1.127 175.141 174.900 -1.477 0.000 0.997 351 G CA 0.375 44.631 45.100 -1.408 0.000 0.623 351 G HN 2.020 nan 8.290 nan 0.000 0.514 352 G N -1.262 106.564 108.800 -1.624 0.000 3.909 352 G HA2 -0.160 3.822 3.960 0.036 0.000 0.218 352 G HA3 -0.160 3.822 3.960 0.036 0.000 0.218 352 G C 0.776 175.327 174.900 -0.581 0.000 1.404 352 G CA 0.832 45.281 45.100 -1.086 0.000 0.905 352 G HN 1.705 nan 8.290 nan 0.000 0.589 353 V N 3.168 122.860 119.914 -0.370 0.000 2.485 353 V HA 0.525 4.667 4.120 0.036 0.000 0.287 353 V C 0.284 176.354 176.094 -0.040 0.000 1.022 353 V CA 0.853 63.111 62.300 -0.069 0.000 1.067 353 V CB -0.407 31.406 31.823 -0.016 0.000 0.967 353 V HN 0.950 nan 8.190 nan 0.000 0.479 354 Y N 2.670 122.833 120.300 -0.227 0.000 2.669 354 Y HA 0.863 5.435 4.550 0.037 0.000 0.335 354 Y C -0.362 175.389 175.900 -0.249 0.000 1.116 354 Y CA -1.619 56.270 58.100 -0.352 0.000 1.081 354 Y CB 1.771 39.672 38.460 -0.931 0.000 1.297 354 Y HN 0.423 nan 8.280 nan 0.000 0.484 355 S N 0.490 115.974 115.700 -0.360 0.000 2.549 355 S HA 0.552 5.044 4.470 0.036 0.000 0.280 355 S C -1.176 173.225 174.600 -0.333 0.000 1.109 355 S CA -1.091 56.778 58.200 -0.552 0.000 0.905 355 S CB 0.989 63.949 63.200 -0.399 0.000 1.081 355 S HN 0.829 nan 8.310 nan 0.000 0.477 356 R N 2.245 122.455 120.500 -0.483 0.000 2.598 356 R HA -0.027 4.334 4.340 0.036 0.000 0.266 356 R C 0.012 176.276 176.300 -0.059 0.000 0.977 356 R CA 0.321 56.328 56.100 -0.154 0.000 1.097 356 R CB -0.029 30.113 30.300 -0.263 0.000 0.911 356 R HN 0.612 nan 8.270 nan 0.000 0.419 357 D N 0.706 121.122 120.400 0.027 0.000 2.283 357 D HA 0.036 4.697 4.640 0.036 0.000 0.248 357 D C 0.456 176.738 176.300 -0.030 0.000 1.072 357 D CA -0.137 53.880 54.000 0.028 0.000 0.929 357 D CB 1.340 42.188 40.800 0.080 0.000 1.182 357 D HN 0.419 nan 8.370 nan 0.000 0.433 358 T N 1.393 115.932 114.554 -0.026 0.000 3.007 358 T HA 0.069 4.440 4.350 0.036 0.000 0.270 358 T C 1.160 175.837 174.700 -0.039 0.000 1.107 358 T CA 0.442 62.517 62.100 -0.041 0.000 1.118 358 T CB -0.261 68.589 68.868 -0.030 0.000 0.889 358 T HN 0.541 nan 8.240 nan 0.000 0.506 359 G N 0.619 109.403 108.800 -0.025 0.000 2.771 359 G HA2 0.096 4.077 3.960 0.036 0.000 0.242 359 G HA3 0.096 4.077 3.960 0.036 0.000 0.242 359 G C 1.179 176.049 174.900 -0.050 0.000 1.233 359 G CA 0.303 45.389 45.100 -0.023 0.000 0.858 359 G HN 0.222 nan 8.290 nan 0.000 0.591 360 T N -0.630 113.904 114.554 -0.034 0.000 2.812 360 T HA -0.090 4.282 4.350 0.036 0.000 0.264 360 T C 1.271 175.931 174.700 -0.067 0.000 1.042 360 T CA 1.330 63.406 62.100 -0.040 0.000 1.140 360 T CB -0.295 68.570 68.868 -0.005 0.000 0.870 360 T HN 0.358 nan 8.240 nan 0.000 0.445 361 N N 1.805 120.492 118.700 -0.022 0.000 3.271 361 N HA 0.357 5.118 4.740 0.036 0.000 0.303 361 N C -1.531 173.946 175.510 -0.055 0.000 1.415 361 N CA -0.109 52.961 53.050 0.032 0.000 1.159 361 N CB 0.857 39.450 38.487 0.177 0.000 1.432 361 N HN 0.089 nan 8.380 nan 0.000 0.521 362 S N 0.830 116.318 115.700 -0.353 0.000 2.596 362 S HA 0.512 5.003 4.470 0.036 0.000 0.318 362 S C -0.825 173.504 174.600 -0.451 0.000 1.097 362 S CA -0.535 57.532 58.200 -0.222 0.000 1.080 362 S CB 0.712 63.866 63.200 -0.077 0.000 0.991 362 S HN 0.285 nan 8.310 nan 0.000 0.471 363 Y N 0.573 120.952 120.300 0.132 0.000 3.013 363 Y HA 0.373 4.944 4.550 0.035 0.000 0.310 363 Y C 0.168 176.179 175.900 0.186 0.000 1.450 363 Y CA -1.340 56.830 58.100 0.116 0.000 1.091 363 Y CB 0.350 38.775 38.460 -0.059 0.000 1.373 363 Y HN 0.498 nan 8.280 nan 0.000 0.590 364 D N 0.488 120.981 120.400 0.155 0.000 2.383 364 D HA 0.020 4.681 4.640 0.036 0.000 0.245 364 D C -0.402 176.034 176.300 0.227 0.000 1.263 364 D CA -0.191 53.820 54.000 0.018 0.000 0.936 364 D CB -0.456 39.980 40.800 -0.607 0.000 1.053 364 D HN 0.844 nan 8.370 nan 0.000 0.507 365 N N 1.085 120.032 118.700 0.412 0.000 2.203 365 N HA 0.109 4.871 4.740 0.036 0.000 0.207 365 N C 0.950 176.688 175.510 0.380 0.000 1.130 365 N CA -0.840 52.444 53.050 0.390 0.000 0.861 365 N CB 0.583 39.282 38.487 0.353 0.000 1.005 365 N HN 0.287 nan 8.380 nan 0.000 0.507 366 G N 0.934 109.912 108.800 0.298 0.000 2.611 366 G HA2 0.292 4.273 3.960 0.036 0.000 0.273 366 G HA3 0.292 4.273 3.960 0.036 0.000 0.273 366 G C -0.103 174.854 174.900 0.096 0.000 1.305 366 G CA -0.734 44.416 45.100 0.083 0.000 1.010 366 G HN 0.246 nan 8.290 nan 0.000 0.509 367 I N 1.288 121.847 120.570 -0.018 0.000 2.260 367 I HA 0.208 4.399 4.170 0.036 0.000 0.297 367 I C 0.313 176.481 176.117 0.085 0.000 1.143 367 I CA 0.186 61.442 61.300 -0.073 0.000 1.271 367 I CB -0.470 37.456 38.000 -0.124 0.000 1.461 367 I HN 0.304 nan 8.210 nan 0.000 0.530 368 I N 2.620 123.282 120.570 0.153 0.000 2.797 368 I HA 0.594 4.785 4.170 0.036 0.000 0.307 368 I C -1.122 175.219 176.117 0.372 0.000 1.033 368 I CA -0.608 60.856 61.300 0.273 0.000 1.071 368 I CB 2.768 40.934 38.000 0.276 0.000 1.255 368 I HN 0.572 nan 8.210 nan 0.000 0.445 369 W N 4.909 126.285 121.300 0.126 0.000 2.183 369 W HA 0.432 5.113 4.660 0.036 0.000 0.289 369 W C 0.289 176.821 176.519 0.022 0.000 1.029 369 W CA -0.383 57.012 57.345 0.083 0.000 1.264 369 W CB 2.011 31.515 29.460 0.074 0.000 1.232 369 W HN 0.936 nan 8.180 nan 0.000 0.311 370 A N 1.749 124.431 122.820 -0.230 0.000 2.054 370 A HA -0.297 4.044 4.320 0.036 0.000 0.223 370 A C 1.859 178.891 177.584 -0.919 0.000 1.169 370 A CA 2.831 54.490 52.037 -0.630 0.000 0.655 370 A CB -0.702 17.693 19.000 -1.009 0.000 0.812 370 A HN 0.571 nan 8.150 nan 0.000 0.462 371 T N -6.882 107.314 114.554 -0.597 0.000 3.148 371 T HA 0.045 4.416 4.350 0.036 0.000 0.253 371 T C 0.961 175.729 174.700 0.114 0.000 1.134 371 T CA 0.880 62.815 62.100 -0.275 0.000 1.051 371 T CB -0.164 68.627 68.868 -0.129 0.000 0.959 371 T HN 0.625 nan 8.240 nan 0.000 0.525 372 W N 1.204 122.474 121.300 -0.050 0.000 3.520 372 W HA 0.463 5.144 4.660 0.036 0.000 0.223 372 W C -0.168 176.343 176.519 -0.013 0.000 1.110 372 W CA -0.370 57.003 57.345 0.047 0.000 1.552 372 W CB 1.037 30.608 29.460 0.185 0.000 0.775 372 W HN -0.128 nan 8.180 nan 0.000 0.794 373 R N 1.473 122.000 120.500 0.046 0.000 2.707 373 R HA 0.187 4.549 4.340 0.036 0.000 0.272 373 R C -0.687 175.618 176.300 0.010 0.000 1.011 373 R CA -0.493 55.547 56.100 -0.101 0.000 0.893 373 R CB 0.942 31.194 30.300 -0.080 0.000 1.233 373 R HN 0.057 nan 8.270 nan 0.000 0.464 374 D N 0.866 121.283 120.400 0.027 0.000 2.358 374 D HA 0.009 4.670 4.640 0.036 0.000 0.244 374 D C 0.837 177.210 176.300 0.122 0.000 1.163 374 D CA -0.478 53.565 54.000 0.071 0.000 0.945 374 D CB 1.188 42.062 40.800 0.123 0.000 1.152 374 D HN 0.586 nan 8.370 nan 0.000 0.451 375 R N 0.109 120.637 120.500 0.046 0.000 2.276 375 R HA -0.160 4.201 4.340 0.036 0.000 0.243 375 R C 0.344 176.416 176.300 -0.380 0.000 1.161 375 R CA 1.006 57.002 56.100 -0.173 0.000 1.007 375 R CB -0.275 29.732 30.300 -0.488 0.000 0.867 375 R HN 0.548 nan 8.270 nan 0.000 0.472 376 W N 0.118 121.434 121.300 0.025 0.000 2.764 376 W HA 0.253 4.934 4.660 0.036 0.000 0.427 376 W C -0.906 175.592 176.519 -0.036 0.000 0.896 376 W CA -0.986 56.162 57.345 -0.329 0.000 2.307 376 W CB -0.055 29.121 29.460 -0.474 0.000 1.192 376 W HN -0.003 nan 8.180 nan 0.000 0.731 377 Y N 0.760 121.228 120.300 0.281 0.000 2.329 377 Y HA 0.384 4.955 4.550 0.036 0.000 0.328 377 Y C -0.382 175.715 175.900 0.328 0.000 0.992 377 Y CA -0.487 57.776 58.100 0.271 0.000 1.151 377 Y CB 1.321 39.869 38.460 0.147 0.000 1.150 377 Y HN -0.261 nan 8.280 nan 0.000 0.450 378 S N 7.541 123.225 115.700 -0.027 0.000 2.429 378 S HA 0.486 4.977 4.470 0.036 0.000 0.302 378 S C -0.193 174.442 174.600 0.058 0.000 1.115 378 S CA -0.944 57.275 58.200 0.032 0.000 1.095 378 S CB 0.080 63.253 63.200 -0.045 0.000 0.987 378 S HN 0.654 nan 8.310 nan 0.000 0.474 379 M N 4.186 123.881 119.600 0.158 0.000 2.235 379 M HA 0.040 4.542 4.480 0.036 0.000 0.316 379 M C 1.406 177.674 176.300 -0.054 0.000 1.035 379 M CA 0.640 56.030 55.300 0.150 0.000 1.084 379 M CB -0.301 32.363 32.600 0.107 0.000 1.529 379 M HN 0.764 nan 8.290 nan 0.000 0.440 380 K N 1.379 121.540 120.400 -0.400 0.000 2.166 380 K HA 0.064 4.405 4.320 0.036 0.000 0.201 380 K C -0.010 176.378 176.600 -0.354 0.000 1.052 380 K CA 1.032 56.736 56.287 -0.971 0.000 0.969 380 K CB 0.590 32.064 32.500 -1.711 0.000 0.761 380 K HN 0.550 nan 8.250 nan 0.000 0.459 381 K N 0.136 120.397 120.400 -0.232 0.000 2.469 381 K HA 0.317 4.658 4.320 0.036 0.000 0.254 381 K C -1.385 175.132 176.600 -0.138 0.000 0.939 381 K CA -0.699 55.505 56.287 -0.139 0.000 0.812 381 K CB 2.448 34.851 32.500 -0.162 0.000 1.301 381 K HN -0.160 nan 8.250 nan 0.000 0.433 382 T N 0.381 114.847 114.554 -0.147 0.000 2.894 382 T HA 0.498 4.869 4.350 0.036 0.000 0.309 382 T C -1.506 173.069 174.700 -0.207 0.000 1.208 382 T CA -0.655 61.334 62.100 -0.185 0.000 1.016 382 T CB 1.959 70.726 68.868 -0.168 0.000 1.192 382 T HN 0.667 nan 8.240 nan 0.000 0.491 383 T N 2.030 116.445 114.554 -0.231 0.000 3.291 383 T HA 0.614 4.986 4.350 0.036 0.000 0.344 383 T C -1.708 172.857 174.700 -0.225 0.000 1.293 383 T CA -0.672 61.287 62.100 -0.235 0.000 1.108 383 T CB 0.788 69.511 68.868 -0.242 0.000 1.231 383 T HN 0.507 nan 8.240 nan 0.000 0.474 384 M N 5.083 124.580 119.600 -0.172 0.000 2.190 384 M HA 0.559 5.060 4.480 0.036 0.000 0.312 384 M C -0.560 175.668 176.300 -0.120 0.000 0.990 384 M CA -0.751 54.466 55.300 -0.138 0.000 0.927 384 M CB 2.126 34.716 32.600 -0.017 0.000 1.571 384 M HN 0.712 nan 8.290 nan 0.000 0.427 385 K N 3.833 124.163 120.400 -0.116 0.000 2.532 385 K HA 0.879 5.220 4.320 0.036 0.000 0.265 385 K C -1.433 175.289 176.600 0.203 0.000 0.948 385 K CA -0.932 55.377 56.287 0.036 0.000 0.842 385 K CB 2.488 34.992 32.500 0.006 0.000 1.392 385 K HN 0.803 nan 8.250 nan 0.000 0.436 386 I N -1.101 119.676 120.570 0.345 0.000 2.892 386 I HA 0.737 4.928 4.170 0.036 0.000 0.306 386 I C -1.004 175.363 176.117 0.416 0.000 1.078 386 I CA -1.320 60.218 61.300 0.396 0.000 1.032 386 I CB 2.073 40.209 38.000 0.225 0.000 1.229 386 I HN 0.811 nan 8.210 nan 0.000 0.435 387 I N 3.097 123.836 120.570 0.281 0.000 2.775 387 I HA 0.473 4.664 4.170 0.036 0.000 0.295 387 I C -2.767 173.345 176.117 -0.009 0.000 1.287 387 I CA -2.075 59.193 61.300 -0.054 0.000 1.029 387 I CB 3.248 40.726 38.000 -0.870 0.000 1.282 387 I HN 0.407 nan 8.210 nan 0.000 0.426 388 P HA -0.012 nan 4.420 nan 0.000 0.264 388 P C 0.157 177.384 177.300 -0.123 0.000 1.183 388 P CA 0.188 63.044 63.100 -0.406 0.000 0.763 388 P CB 0.239 31.703 31.700 -0.394 0.000 0.807 389 F N 4.935 124.752 119.950 -0.221 0.000 2.120 389 F HA -0.243 4.305 4.527 0.035 0.000 0.300 389 F C 1.902 177.628 175.800 -0.124 0.000 1.095 389 F CA 1.792 59.719 58.000 -0.122 0.000 1.249 389 F CB -1.053 37.912 39.000 -0.059 0.000 0.995 389 F HN 0.420 nan 8.300 nan 0.000 0.480 390 N N -0.079 118.539 118.700 -0.137 0.000 2.417 390 N HA -0.227 4.535 4.740 0.036 0.000 0.187 390 N C 1.568 176.940 175.510 -0.230 0.000 1.027 390 N CA 0.712 53.623 53.050 -0.230 0.000 0.891 390 N CB -0.521 37.875 38.487 -0.153 0.000 0.956 390 N HN 0.292 nan 8.380 nan 0.000 0.442 391 R N 0.481 120.856 120.500 -0.208 0.000 2.276 391 R HA 0.174 4.535 4.340 0.036 0.000 0.203 391 R C 1.729 177.909 176.300 -0.200 0.000 1.017 391 R CA 0.171 56.145 56.100 -0.210 0.000 1.010 391 R CB -0.044 30.096 30.300 -0.266 0.000 0.900 391 R HN 0.419 nan 8.270 nan 0.000 0.469 392 L N 0.154 121.252 121.223 -0.208 0.000 2.567 392 L HA 0.083 4.445 4.340 0.036 0.000 0.225 392 L C 0.152 176.907 176.870 -0.191 0.000 1.119 392 L CA 0.002 54.750 54.840 -0.154 0.000 0.871 392 L CB -0.068 41.958 42.059 -0.055 0.000 1.036 392 L HN 0.022 nan 8.230 nan 0.000 0.459 393 S N 0.000 115.552 115.700 -0.247 0.000 2.498 393 S HA 0.000 4.491 4.470 0.036 0.000 0.327 393 S CA 0.000 58.075 58.200 -0.209 0.000 1.107 393 S CB 0.000 63.116 63.200 -0.141 0.000 0.593 393 S HN 0.000 nan 8.310 nan 0.000 0.517