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 2gn0_1_B DATA FIRST_RESID 6 DATA SEQUENCE DLPVAIEDIL EAKKRLAGKI YKTGMPRSNY FSERCKGEIF LKFENMQRTG DATA SEQUENCE SFXIRGAFNK LSSLTEAEKR KGVVACSAGN HAQGVSLSCA MLGIDGKVVM DATA SEQUENCE PKGAPKSKVA ATCDYSAEVV LHGDNFNDTI AKVSEIVETE GRIFIPPYDD DATA SEQUENCE PKVIAGQGTI GLEIMEDLYD VDNVIVPIGG GGLIAGIAIA IKSINPTIKV DATA SEQUENCE IGVQAENVHG MAASYYTGEI TTHRTTGTLA DGCDVSRPGN LTYEIVRELV DATA SEQUENCE DDIVLVSEDE IRNSMIALIQ RNKVITEGAG ALACAALLSG KLDSHIQNRK DATA SEQUENCE TVSIISGGNI DLSRVSQITG 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.296 176.300 -0.007 0.000 2.045 6 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 6 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 7 L N 0.983 122.200 121.223 -0.009 0.000 2.375 7 L HA 0.468 4.808 4.340 -0.001 0.000 0.271 7 L C -1.173 175.697 176.870 -0.002 0.000 1.107 7 L CA -1.431 53.403 54.840 -0.009 0.000 0.806 7 L CB 1.284 43.334 42.059 -0.015 0.000 1.146 7 L HN 0.097 nan 8.230 nan 0.000 0.447 8 P HA 0.022 nan 4.420 nan 0.000 0.242 8 P C -0.144 177.162 177.300 0.010 0.000 1.197 8 P CA 0.540 63.646 63.100 0.011 0.000 0.765 8 P CB 0.342 32.054 31.700 0.020 0.000 0.936 9 V N -0.498 119.419 119.914 0.006 0.000 2.841 9 V HA 0.749 4.868 4.120 -0.001 0.000 0.310 9 V C -0.199 175.893 176.094 -0.002 0.000 1.090 9 V CA -0.923 61.379 62.300 0.004 0.000 0.930 9 V CB 1.929 33.757 31.823 0.009 0.000 1.014 9 V HN 0.139 nan 8.190 nan 0.000 0.425 10 A N 2.158 124.976 122.820 -0.003 0.000 2.486 10 A HA 0.804 5.124 4.320 -0.001 0.000 0.289 10 A C 0.459 178.039 177.584 -0.007 0.000 1.176 10 A CA -0.496 51.537 52.037 -0.006 0.000 0.757 10 A CB 1.083 20.079 19.000 -0.006 0.000 1.337 10 A HN 0.794 nan 8.150 nan 0.000 0.423 11 I N 0.011 120.575 120.570 -0.010 0.000 2.335 11 I HA -0.183 3.986 4.170 -0.001 0.000 0.251 11 I C 1.799 177.911 176.117 -0.009 0.000 1.129 11 I CA 2.058 63.351 61.300 -0.011 0.000 1.402 11 I CB -0.429 37.562 38.000 -0.014 0.000 1.069 11 I HN 0.804 nan 8.210 nan 0.000 0.424 12 E N 0.442 120.637 120.200 -0.008 0.000 2.110 12 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 12 E C 1.899 178.496 176.600 -0.004 0.000 0.988 12 E CA 1.461 57.858 56.400 -0.006 0.000 0.804 12 E CB -0.296 29.400 29.700 -0.006 0.000 0.745 12 E HN 0.549 nan 8.360 nan 0.000 0.458 13 D N 0.249 120.647 120.400 -0.003 0.000 2.144 13 D HA -0.122 4.517 4.640 -0.001 0.000 0.199 13 D C 1.966 178.268 176.300 0.003 0.000 0.984 13 D CA 0.920 54.920 54.000 0.000 0.000 0.834 13 D CB -0.028 40.774 40.800 0.002 0.000 0.955 13 D HN 0.258 nan 8.370 nan 0.000 0.465 14 I N 0.729 121.300 120.570 0.001 0.000 2.353 14 I HA -0.192 3.978 4.170 -0.001 0.000 0.248 14 I C 2.440 178.558 176.117 0.002 0.000 1.119 14 I CA 0.561 61.863 61.300 0.003 0.000 1.417 14 I CB -0.155 37.843 38.000 -0.003 0.000 1.078 14 I HN -0.066 nan 8.210 nan 0.000 0.421 15 L N 0.398 121.620 121.223 -0.002 0.000 2.141 15 L HA -0.166 4.174 4.340 -0.001 0.000 0.209 15 L C 2.465 179.335 176.870 -0.000 0.000 1.094 15 L CA 1.288 56.126 54.840 -0.003 0.000 0.763 15 L CB -0.540 41.516 42.059 -0.006 0.000 0.908 15 L HN 0.241 nan 8.230 nan 0.000 0.437 16 E N 0.238 120.438 120.200 0.001 0.000 2.077 16 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 16 E C 2.330 178.935 176.600 0.008 0.000 0.989 16 E CA 1.148 57.548 56.400 0.001 0.000 0.800 16 E CB -0.131 29.568 29.700 -0.002 0.000 0.746 16 E HN 0.512 nan 8.360 nan 0.000 0.452 17 A N 1.811 124.639 122.820 0.014 0.000 1.902 17 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 17 A C 2.065 179.669 177.584 0.033 0.000 1.181 17 A CA 1.733 53.788 52.037 0.029 0.000 0.623 17 A CB -0.420 18.600 19.000 0.034 0.000 0.818 17 A HN 0.106 nan 8.150 nan 0.000 0.443 18 K N 0.089 120.499 120.400 0.016 0.000 2.074 18 K HA -0.220 4.099 4.320 -0.001 0.000 0.209 18 K C 1.962 178.562 176.600 0.001 0.000 1.048 18 K CA 1.936 58.225 56.287 0.004 0.000 0.926 18 K CB -0.197 32.301 32.500 -0.003 0.000 0.713 18 K HN 0.466 nan 8.250 nan 0.000 0.444 19 K N 0.083 120.487 120.400 0.006 0.000 2.057 19 K HA -0.107 4.213 4.320 -0.001 0.000 0.207 19 K C 2.324 178.937 176.600 0.022 0.000 1.049 19 K CA 1.483 57.774 56.287 0.006 0.000 0.931 19 K CB -0.085 32.417 32.500 0.004 0.000 0.714 19 K HN 0.180 nan 8.250 nan 0.000 0.440 20 R N 0.367 120.890 120.500 0.040 0.000 2.092 20 R HA -0.071 4.269 4.340 -0.001 0.000 0.231 20 R C 1.967 178.378 176.300 0.184 0.000 1.119 20 R CA 0.907 57.054 56.100 0.079 0.000 0.970 20 R CB -0.219 30.109 30.300 0.047 0.000 0.864 20 R HN 0.058 nan 8.270 nan 0.000 0.440 21 L N 0.771 122.075 121.223 0.135 0.000 2.418 21 L HA 0.114 4.454 4.340 -0.001 0.000 0.218 21 L C 0.788 177.598 176.870 -0.100 0.000 1.125 21 L CA 0.334 55.212 54.840 0.064 0.000 0.835 21 L CB -0.562 41.503 42.059 0.010 0.000 0.953 21 L HN 0.032 nan 8.230 nan 0.000 0.454 22 A N -0.047 122.732 122.820 -0.069 0.000 2.566 22 A HA 0.355 4.675 4.320 -0.001 0.000 0.245 22 A C 1.620 179.104 177.584 -0.166 0.000 1.056 22 A CA 0.718 52.681 52.037 -0.124 0.000 0.757 22 A CB -0.808 18.160 19.000 -0.054 0.000 0.979 22 A HN 0.703 nan 8.150 nan 0.000 0.508 23 G N 1.997 110.609 108.800 -0.313 0.000 2.162 23 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.260 23 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.260 23 G C 0.857 175.591 174.900 -0.277 0.000 0.976 23 G CA 0.906 45.852 45.100 -0.256 0.000 0.655 23 G HN 0.735 nan 8.290 nan 0.000 0.533 24 K N -1.167 118.972 120.400 -0.435 0.000 2.494 24 K HA 0.369 4.689 4.320 -0.001 0.000 0.201 24 K C 0.714 177.048 176.600 -0.443 0.000 1.338 24 K CA 0.428 56.498 56.287 -0.361 0.000 0.935 24 K CB 0.637 32.885 32.500 -0.420 0.000 1.514 24 K HN 0.326 nan 8.250 nan 0.000 0.490 25 I N 2.026 122.282 120.570 -0.523 0.000 2.404 25 I HA 0.311 4.480 4.170 -0.001 0.000 0.293 25 I C -0.537 175.354 176.117 -0.377 0.000 0.992 25 I CA -1.015 60.081 61.300 -0.339 0.000 1.149 25 I CB 0.607 38.445 38.000 -0.269 0.000 1.315 25 I HN 0.025 nan 8.210 nan 0.000 0.446 26 Y N 3.400 123.663 120.300 -0.062 0.000 2.528 26 Y HA 0.373 4.923 4.550 -0.001 0.000 0.335 26 Y C 0.697 176.593 175.900 -0.007 0.000 1.093 26 Y CA -0.884 57.199 58.100 -0.028 0.000 1.134 26 Y CB 1.422 39.868 38.460 -0.024 0.000 1.253 26 Y HN 0.409 nan 8.280 nan 0.000 0.478 27 K N 1.609 122.111 120.400 0.171 0.000 2.451 27 K HA 0.115 4.435 4.320 -0.001 0.000 0.280 27 K C -0.243 176.422 176.600 0.109 0.000 1.020 27 K CA -0.132 56.218 56.287 0.104 0.000 1.008 27 K CB 0.326 32.873 32.500 0.078 0.000 0.917 27 K HN 0.828 nan 8.250 nan 0.000 0.478 28 T N 1.186 115.797 114.554 0.095 0.000 2.899 28 T HA 0.386 4.736 4.350 -0.001 0.000 0.284 28 T C 0.742 175.500 174.700 0.096 0.000 1.004 28 T CA -0.787 61.384 62.100 0.119 0.000 1.043 28 T CB 1.450 70.404 68.868 0.144 0.000 1.013 28 T HN 0.600 nan 8.240 nan 0.000 0.518 29 G N 0.275 109.169 108.800 0.156 0.000 2.614 29 G HA2 0.437 4.396 3.960 -0.001 0.000 0.239 29 G HA3 0.437 4.396 3.960 -0.001 0.000 0.239 29 G C -0.284 174.522 174.900 -0.156 0.000 1.240 29 G CA -0.700 44.451 45.100 0.086 0.000 0.842 29 G HN 0.871 nan 8.290 nan 0.000 0.584 30 M N 2.518 122.000 119.600 -0.196 0.000 3.600 30 M HA 0.228 4.707 4.480 -0.001 0.000 0.397 30 M C -2.572 173.662 176.300 -0.111 0.000 1.860 30 M CA -1.311 53.836 55.300 -0.256 0.000 0.514 30 M CB 1.777 34.289 32.600 -0.146 0.000 1.473 30 M HN 0.373 nan 8.290 nan 0.000 0.485 31 P HA 0.196 nan 4.420 nan 0.000 0.276 31 P C -0.918 176.408 177.300 0.043 0.000 1.244 31 P CA -0.349 62.760 63.100 0.015 0.000 0.801 31 P CB 0.768 32.485 31.700 0.029 0.000 1.006 32 R N 0.901 121.407 120.500 0.011 0.000 2.623 32 R HA 0.172 4.512 4.340 -0.001 0.000 0.271 32 R C 0.121 176.307 176.300 -0.190 0.000 1.043 32 R CA 0.122 55.966 56.100 -0.427 0.000 1.083 32 R CB 0.092 30.139 30.300 -0.420 0.000 0.974 32 R HN 0.476 nan 8.270 nan 0.000 0.436 33 S N 2.760 118.347 115.700 -0.189 0.000 2.429 33 S HA 0.168 4.637 4.470 -0.001 0.000 0.302 33 S C 0.664 175.286 174.600 0.037 0.000 1.115 33 S CA -0.958 57.260 58.200 0.030 0.000 1.095 33 S CB 0.971 64.279 63.200 0.181 0.000 0.987 33 S HN 0.704 nan 8.310 nan 0.000 0.474 34 N N 3.443 122.186 118.700 0.071 0.000 2.058 34 N HA -0.145 4.594 4.740 -0.001 0.000 0.191 34 N C 1.313 176.864 175.510 0.068 0.000 1.037 34 N CA 1.641 54.721 53.050 0.050 0.000 0.848 34 N CB -0.701 37.824 38.487 0.062 0.000 1.021 34 N HN 0.835 nan 8.380 nan 0.000 0.422 35 Y N 0.765 121.070 120.300 0.009 0.000 2.114 35 Y HA -0.151 4.399 4.550 -0.000 0.000 0.284 35 Y C 2.133 177.952 175.900 -0.134 0.000 1.143 35 Y CA 1.538 59.587 58.100 -0.086 0.000 1.135 35 Y CB -0.643 37.729 38.460 -0.147 0.000 0.980 35 Y HN -0.100 nan 8.280 nan 0.000 0.499 36 F N -0.325 119.624 119.950 -0.002 0.000 2.186 36 F HA -0.190 4.337 4.527 -0.001 0.000 0.299 36 F C 2.613 178.322 175.800 -0.152 0.000 1.090 36 F CA 1.664 59.610 58.000 -0.090 0.000 1.307 36 F CB -0.732 38.282 39.000 0.023 0.000 1.019 36 F HN -0.049 nan 8.300 nan 0.000 0.489 37 S N -0.488 115.224 115.700 0.020 0.000 2.368 37 S HA -0.241 4.229 4.470 -0.001 0.000 0.225 37 S C 2.001 176.543 174.600 -0.096 0.000 1.030 37 S CA 1.457 59.622 58.200 -0.058 0.000 0.999 37 S CB -0.390 62.749 63.200 -0.102 0.000 0.844 37 S HN 0.463 nan 8.310 nan 0.000 0.459 38 E N 1.022 121.136 120.200 -0.145 0.000 2.028 38 E HA -0.159 4.191 4.350 -0.001 0.000 0.191 38 E C 2.328 178.798 176.600 -0.218 0.000 0.988 38 E CA 0.699 56.999 56.400 -0.167 0.000 0.799 38 E CB 0.014 29.607 29.700 -0.179 0.000 0.755 38 E HN 0.137 nan 8.360 nan 0.000 0.447 39 R N 0.089 120.366 120.500 -0.371 0.000 2.091 39 R HA -0.117 4.223 4.340 -0.001 0.000 0.238 39 R C 2.290 178.485 176.300 -0.176 0.000 1.136 39 R CA 1.342 57.226 56.100 -0.360 0.000 0.959 39 R CB -0.930 29.014 30.300 -0.593 0.000 0.856 39 R HN 0.362 nan 8.270 nan 0.000 0.437 40 C N 0.116 119.347 119.300 -0.114 0.000 2.696 40 C HA 0.184 4.644 4.460 -0.001 0.000 0.264 40 C C 0.628 175.602 174.990 -0.028 0.000 1.288 40 C CA -0.439 58.559 59.018 -0.034 0.000 1.717 40 C CB -0.530 27.227 27.740 0.029 0.000 1.893 40 C HN 0.503 nan 8.230 nan 0.000 0.577 41 K N 0.259 120.630 120.400 -0.048 0.000 3.096 41 K HA -0.152 4.168 4.320 -0.001 0.000 0.266 41 K C 0.220 176.810 176.600 -0.016 0.000 1.043 41 K CA 0.449 56.716 56.287 -0.035 0.000 0.758 41 K CB -1.911 30.571 32.500 -0.029 0.000 1.260 41 K HN 0.732 nan 8.250 nan 0.000 0.481 42 G N 0.152 108.944 108.800 -0.015 0.000 2.559 42 G HA2 0.355 4.314 3.960 -0.001 0.000 0.291 42 G HA3 0.355 4.314 3.960 -0.001 0.000 0.291 42 G C -1.659 173.231 174.900 -0.016 0.000 1.424 42 G CA -0.979 44.123 45.100 0.003 0.000 0.786 42 G HN 0.085 nan 8.290 nan 0.000 0.485 43 E N 0.512 120.712 120.200 0.001 0.000 2.152 43 E HA 0.284 4.634 4.350 -0.001 0.000 0.285 43 E C -0.315 176.218 176.600 -0.113 0.000 1.043 43 E CA -0.300 56.046 56.400 -0.090 0.000 0.839 43 E CB 1.395 31.105 29.700 0.018 0.000 1.069 43 E HN 0.138 nan 8.360 nan 0.000 0.399 44 I N 4.099 124.511 120.570 -0.263 0.000 2.354 44 I HA 0.338 4.508 4.170 -0.001 0.000 0.292 44 I C -0.324 175.538 176.117 -0.426 0.000 0.989 44 I CA -0.615 60.588 61.300 -0.162 0.000 1.188 44 I CB 0.312 38.301 38.000 -0.018 0.000 1.342 44 I HN 0.368 nan 8.210 nan 0.000 0.457 45 F N 5.767 125.674 119.950 -0.072 0.000 2.508 45 F HA 0.563 5.090 4.527 -0.001 0.000 0.325 45 F C 0.011 175.695 175.800 -0.194 0.000 1.090 45 F CA -0.742 57.185 58.000 -0.123 0.000 0.945 45 F CB 1.615 40.544 39.000 -0.118 0.000 1.156 45 F HN 0.104 nan 8.300 nan 0.000 0.463 46 L N 3.109 124.246 121.223 -0.143 0.000 2.298 46 L HA 0.458 4.798 4.340 -0.001 0.000 0.284 46 L C -0.438 176.129 176.870 -0.505 0.000 1.013 46 L CA -1.053 53.612 54.840 -0.292 0.000 0.824 46 L CB 1.525 43.423 42.059 -0.267 0.000 1.221 46 L HN 0.408 nan 8.230 nan 0.000 0.418 47 K N 3.238 123.484 120.400 -0.256 0.000 2.284 47 K HA 0.272 4.591 4.320 -0.001 0.000 0.287 47 K C -0.596 175.990 176.600 -0.022 0.000 1.081 47 K CA -0.112 56.063 56.287 -0.187 0.000 0.910 47 K CB 0.180 32.629 32.500 -0.084 0.000 1.088 47 K HN 0.181 nan 8.250 nan 0.000 0.478 48 F N 4.215 124.182 119.950 0.029 0.000 2.669 48 F HA 0.162 4.688 4.527 -0.001 0.000 0.353 48 F C 1.010 176.839 175.800 0.048 0.000 1.192 48 F CA -0.324 57.697 58.000 0.033 0.000 1.317 48 F CB 0.048 39.067 39.000 0.032 0.000 1.652 48 F HN 0.631 nan 8.300 nan 0.000 0.608 49 E N 0.635 120.978 120.200 0.237 0.000 2.347 49 E HA -0.150 4.199 4.350 -0.001 0.000 0.196 49 E C 1.817 178.520 176.600 0.172 0.000 1.008 49 E CA 0.447 56.969 56.400 0.203 0.000 0.852 49 E CB -0.148 29.697 29.700 0.240 0.000 0.783 49 E HN 0.539 nan 8.360 nan 0.000 0.505 50 N N 0.436 119.230 118.700 0.157 0.000 2.430 50 N HA -0.180 4.559 4.740 -0.001 0.000 0.186 50 N C 1.411 176.950 175.510 0.047 0.000 1.032 50 N CA 0.953 54.054 53.050 0.084 0.000 0.893 50 N CB -0.382 38.133 38.487 0.048 0.000 0.957 50 N HN 0.258 nan 8.380 nan 0.000 0.442 51 M N -0.872 118.770 119.600 0.070 0.000 2.383 51 M HA 0.169 4.649 4.480 -0.001 0.000 0.247 51 M C 0.427 176.766 176.300 0.064 0.000 1.117 51 M CA -0.387 54.940 55.300 0.044 0.000 0.995 51 M CB 0.308 32.931 32.600 0.037 0.000 1.480 51 M HN -0.033 nan 8.290 nan 0.000 0.485 52 Q N 1.759 121.606 119.800 0.079 0.000 2.417 52 Q HA 0.175 4.514 4.340 -0.001 0.000 0.241 52 Q C -0.127 175.888 176.000 0.026 0.000 1.008 52 Q CA 0.246 56.087 55.803 0.064 0.000 0.901 52 Q CB 0.744 29.533 28.738 0.086 0.000 1.259 52 Q HN 0.146 nan 8.270 nan 0.000 0.489 53 R N 1.574 122.074 120.500 -0.001 0.000 2.583 53 R HA -0.007 4.333 4.340 -0.001 0.000 0.274 53 R C 0.518 176.773 176.300 -0.075 0.000 0.998 53 R CA 1.231 57.308 56.100 -0.039 0.000 1.081 53 R CB -0.685 29.564 30.300 -0.085 0.000 0.940 53 R HN 1.100 nan 8.270 nan 0.000 0.413 54 T N -1.939 112.585 114.554 -0.051 0.000 6.412 54 T HA -0.226 4.123 4.350 -0.001 0.000 0.279 54 T C 0.957 175.679 174.700 0.036 0.000 2.177 54 T CA 1.818 63.905 62.100 -0.021 0.000 3.599 54 T CB -1.789 66.954 68.868 -0.208 0.000 1.259 54 T HN 1.400 nan 8.240 nan 0.000 1.146 55 G N -0.361 108.452 108.800 0.021 0.000 2.157 55 G HA2 0.207 4.166 3.960 -0.001 0.000 0.239 55 G HA3 0.207 4.166 3.960 -0.001 0.000 0.239 55 G C 0.414 175.320 174.900 0.010 0.000 0.982 55 G CA 1.025 46.139 45.100 0.024 0.000 0.650 55 G HN 2.634 nan 8.290 nan 0.000 0.527 56 S N -0.957 114.729 115.700 -0.023 0.000 2.643 56 S HA 0.804 5.273 4.470 -0.001 0.000 0.270 56 S C 0.082 174.644 174.600 -0.063 0.000 1.166 56 S CA -0.313 57.857 58.200 -0.051 0.000 0.815 56 S CB 1.313 64.400 63.200 -0.188 0.000 1.139 56 S HN 1.660 nan 8.310 nan 0.000 0.472 60 R N 0.772 121.331 120.500 0.099 0.000 2.070 60 R HA 0.036 4.375 4.340 -0.001 0.000 0.232 60 R C 2.038 178.437 176.300 0.166 0.000 1.138 60 R CA 1.944 58.127 56.100 0.137 0.000 0.936 60 R CB -0.958 29.436 30.300 0.156 0.000 0.839 60 R HN 0.502 nan 8.270 nan 0.000 0.429 61 G N 0.582 109.485 108.800 0.172 0.000 2.402 61 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.216 61 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.216 61 G C 1.576 176.541 174.900 0.108 0.000 1.162 61 G CA 0.755 45.941 45.100 0.143 0.000 0.777 61 G HN 0.420 nan 8.290 nan 0.000 0.539 62 A N 0.294 123.178 122.820 0.106 0.000 1.902 62 A HA 0.048 4.368 4.320 -0.001 0.000 0.217 62 A C 2.186 179.802 177.584 0.054 0.000 1.181 62 A CA 1.589 53.660 52.037 0.057 0.000 0.623 62 A CB -0.543 18.459 19.000 0.004 0.000 0.818 62 A HN 0.391 nan 8.150 nan 0.000 0.443 63 F N 1.041 120.970 119.950 -0.035 0.000 2.146 63 F HA -0.133 4.394 4.527 -0.001 0.000 0.298 63 F C 2.023 177.807 175.800 -0.028 0.000 1.096 63 F CA 1.787 59.763 58.000 -0.040 0.000 1.275 63 F CB -0.300 38.674 39.000 -0.043 0.000 1.008 63 F HN 0.323 nan 8.300 nan 0.000 0.480 64 N N 0.680 119.430 118.700 0.085 0.000 2.069 64 N HA -0.248 4.492 4.740 -0.001 0.000 0.191 64 N C 1.856 177.313 175.510 -0.088 0.000 1.031 64 N CA 1.682 54.728 53.050 -0.008 0.000 0.852 64 N CB -0.293 38.227 38.487 0.056 0.000 1.018 64 N HN 0.152 nan 8.380 nan 0.000 0.423 65 K N 0.606 120.973 120.400 -0.056 0.000 1.991 65 K HA -0.021 4.298 4.320 -0.001 0.000 0.212 65 K C 1.992 178.522 176.600 -0.118 0.000 1.049 65 K CA 1.387 57.633 56.287 -0.068 0.000 0.932 65 K CB -0.748 31.724 32.500 -0.045 0.000 0.717 65 K HN 0.274 nan 8.250 nan 0.000 0.441 66 L N 0.320 121.449 121.223 -0.158 0.000 2.046 66 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 66 L C 2.616 179.334 176.870 -0.254 0.000 1.077 66 L CA 1.639 56.366 54.840 -0.188 0.000 0.747 66 L CB -0.640 41.307 42.059 -0.187 0.000 0.896 66 L HN 0.309 nan 8.230 nan 0.000 0.432 67 S N -0.534 114.924 115.700 -0.404 0.000 2.402 67 S HA -0.164 4.306 4.470 -0.001 0.000 0.229 67 S C 2.180 176.653 174.600 -0.212 0.000 1.021 67 S CA 1.424 59.382 58.200 -0.402 0.000 0.974 67 S CB -0.199 62.629 63.200 -0.619 0.000 0.800 67 S HN 0.590 nan 8.310 nan 0.000 0.484 68 S N 0.859 116.462 115.700 -0.163 0.000 2.515 68 S HA 0.171 4.641 4.470 -0.001 0.000 0.231 68 S C 0.698 175.252 174.600 -0.077 0.000 0.987 68 S CA -0.132 58.010 58.200 -0.096 0.000 0.936 68 S CB -0.743 62.416 63.200 -0.069 0.000 0.766 68 S HN 0.485 nan 8.310 nan 0.000 0.528 69 L N 3.040 124.210 121.223 -0.088 0.000 2.483 69 L HA 0.167 4.507 4.340 -0.001 0.000 0.276 69 L C 1.259 178.095 176.870 -0.056 0.000 1.213 69 L CA -0.187 54.614 54.840 -0.065 0.000 0.843 69 L CB 0.038 42.057 42.059 -0.068 0.000 1.107 69 L HN 0.336 nan 8.230 nan 0.000 0.487 70 T N -1.446 113.084 114.554 -0.040 0.000 2.813 70 T HA 0.094 4.444 4.350 -0.001 0.000 0.297 70 T C 0.931 175.612 174.700 -0.033 0.000 1.036 70 T CA -0.685 61.395 62.100 -0.033 0.000 1.044 70 T CB 1.051 69.905 68.868 -0.023 0.000 0.993 70 T HN 0.579 nan 8.240 nan 0.000 0.535 71 E N 1.044 121.228 120.200 -0.027 0.000 2.085 71 E HA -0.064 4.285 4.350 -0.001 0.000 0.194 71 E C 2.396 178.984 176.600 -0.020 0.000 0.994 71 E CA 1.710 58.095 56.400 -0.024 0.000 0.801 71 E CB -0.823 28.866 29.700 -0.019 0.000 0.743 71 E HN 0.794 nan 8.360 nan 0.000 0.453 72 A N 0.783 123.593 122.820 -0.017 0.000 1.930 72 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 72 A C 1.990 179.566 177.584 -0.014 0.000 1.175 72 A CA 1.588 53.617 52.037 -0.013 0.000 0.627 72 A CB -0.412 18.581 19.000 -0.011 0.000 0.815 72 A HN 0.199 nan 8.150 nan 0.000 0.443 73 E N -0.127 120.062 120.200 -0.017 0.000 2.051 73 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 73 E C 2.045 178.632 176.600 -0.022 0.000 0.991 73 E CA 1.381 57.770 56.400 -0.018 0.000 0.799 73 E CB -0.126 29.561 29.700 -0.022 0.000 0.748 73 E HN 0.573 nan 8.360 nan 0.000 0.449 74 K N 0.355 120.737 120.400 -0.029 0.000 2.103 74 K HA -0.098 4.221 4.320 -0.001 0.000 0.207 74 K C 2.060 178.647 176.600 -0.022 0.000 1.048 74 K CA 0.842 57.110 56.287 -0.032 0.000 0.930 74 K CB 0.015 32.491 32.500 -0.040 0.000 0.716 74 K HN -0.047 nan 8.250 nan 0.000 0.444 75 R N 1.285 121.775 120.500 -0.017 0.000 2.237 75 R HA -0.060 4.279 4.340 -0.001 0.000 0.219 75 R C 1.642 177.937 176.300 -0.009 0.000 1.080 75 R CA 0.976 57.069 56.100 -0.012 0.000 0.995 75 R CB -0.150 30.144 30.300 -0.010 0.000 0.875 75 R HN 0.299 nan 8.270 nan 0.000 0.462 76 K N 0.196 120.590 120.400 -0.009 0.000 2.365 76 K HA 0.040 4.359 4.320 -0.001 0.000 0.199 76 K C 0.881 177.480 176.600 -0.003 0.000 1.045 76 K CA 0.695 56.980 56.287 -0.004 0.000 0.962 76 K CB 0.006 32.505 32.500 -0.002 0.000 0.759 76 K HN 0.271 nan 8.250 nan 0.000 0.469 77 G N 0.823 109.619 108.800 -0.006 0.000 2.814 77 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.677 77 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.677 77 G C -0.803 174.097 174.900 -0.001 0.000 1.429 77 G CA -0.736 44.361 45.100 -0.004 0.000 0.868 77 G HN 0.032 nan 8.290 nan 0.000 0.553 78 V N -0.182 119.731 119.914 -0.002 0.000 2.962 78 V HA 0.860 4.980 4.120 -0.001 0.000 0.313 78 V C -0.153 175.951 176.094 0.016 0.000 1.099 78 V CA -0.173 62.126 62.300 -0.001 0.000 0.971 78 V CB 1.986 33.791 31.823 -0.029 0.000 1.028 78 V HN 1.751 nan 8.190 nan 0.000 0.430 79 V N 2.495 122.436 119.914 0.046 0.000 2.971 79 V HA 1.005 5.125 4.120 -0.001 0.000 0.309 79 V C -0.612 175.558 176.094 0.127 0.000 1.130 79 V CA 0.277 62.631 62.300 0.090 0.000 0.964 79 V CB 1.955 33.851 31.823 0.122 0.000 1.029 79 V HN 1.363 nan 8.190 nan 0.000 0.427 80 A N 4.161 127.058 122.820 0.128 0.000 2.593 80 A HA 0.942 5.262 4.320 -0.001 0.000 0.290 80 A C -0.791 176.937 177.584 0.240 0.000 1.126 80 A CA -0.065 52.077 52.037 0.174 0.000 0.695 80 A CB 1.683 20.685 19.000 0.005 0.000 1.290 80 A HN 2.023 nan 8.150 nan 0.000 0.414 81 C N -0.074 119.430 119.300 0.341 0.000 2.481 81 C HA 0.957 5.417 4.460 -0.001 0.000 0.324 81 C C -0.359 174.871 174.990 0.401 0.000 1.170 81 C CA -0.545 58.635 59.018 0.270 0.000 1.361 81 C CB 0.248 28.063 27.740 0.124 0.000 1.977 81 C HN 1.838 nan 8.230 nan 0.000 0.459 82 S N 1.515 117.411 115.700 0.327 0.000 2.580 82 S HA 0.684 5.153 4.470 -0.001 0.000 0.281 82 S C -0.378 174.349 174.600 0.212 0.000 1.129 82 S CA 0.378 58.772 58.200 0.323 0.000 0.862 82 S CB 0.994 64.384 63.200 0.316 0.000 1.090 82 S HN 2.221 nan 8.310 nan 0.000 0.451 83 A N 2.098 125.025 122.820 0.179 0.000 2.574 83 A HA 0.768 5.087 4.320 -0.001 0.000 0.283 83 A C 0.877 178.515 177.584 0.090 0.000 1.270 83 A CA 0.644 52.755 52.037 0.123 0.000 0.945 83 A CB -0.624 18.446 19.000 0.118 0.000 1.127 83 A HN 1.520 nan 8.150 nan 0.000 0.522 84 G N -0.472 108.383 108.800 0.093 0.000 3.453 84 G HA2 0.185 4.144 3.960 -0.001 0.000 0.165 84 G HA3 0.185 4.144 3.960 -0.001 0.000 0.165 84 G C 0.354 175.291 174.900 0.062 0.000 1.220 84 G CA 0.232 45.372 45.100 0.067 0.000 1.305 84 G HN 0.050 nan 8.290 nan 0.000 0.695 85 N N 0.005 118.730 118.700 0.041 0.000 2.188 85 N HA -0.043 4.696 4.740 -0.001 0.000 0.184 85 N C 1.729 177.241 175.510 0.003 0.000 1.018 85 N CA 1.494 54.541 53.050 -0.005 0.000 0.858 85 N CB -0.430 38.016 38.487 -0.069 0.000 0.989 85 N HN 0.542 nan 8.380 nan 0.000 0.426 86 H N 0.771 119.814 119.070 -0.044 0.000 2.357 86 H HA 0.154 4.710 4.556 -0.001 0.000 0.301 86 H C 1.813 177.135 175.328 -0.011 0.000 1.082 86 H CA 1.702 57.728 56.048 -0.037 0.000 1.342 86 H CB -0.294 29.472 29.762 0.007 0.000 1.389 86 H HN 0.172 nan 8.280 nan 0.000 0.511 87 A N 0.541 123.347 122.820 -0.023 0.000 1.892 87 A HA -0.277 4.042 4.320 -0.001 0.000 0.218 87 A C 2.297 179.850 177.584 -0.052 0.000 1.188 87 A CA 2.088 54.094 52.037 -0.052 0.000 0.631 87 A CB -0.632 18.398 19.000 0.050 0.000 0.822 87 A HN 0.681 nan 8.150 nan 0.000 0.447 88 Q N -1.077 118.723 119.800 -0.001 0.000 2.079 88 Q HA -0.062 4.278 4.340 -0.001 0.000 0.200 88 Q C 2.289 178.195 176.000 -0.157 0.000 0.974 88 Q CA 1.048 56.878 55.803 0.046 0.000 0.840 88 Q CB -0.429 28.393 28.738 0.140 0.000 0.898 88 Q HN 0.684 nan 8.270 nan 0.000 0.430 89 G N 0.486 109.182 108.800 -0.174 0.000 2.421 89 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.216 89 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.216 89 G C 1.528 176.317 174.900 -0.185 0.000 1.171 89 G CA 0.925 45.910 45.100 -0.192 0.000 0.775 89 G HN 0.197 nan 8.290 nan 0.000 0.543 90 V N 0.668 120.430 119.914 -0.252 0.000 2.295 90 V HA -0.178 3.942 4.120 -0.001 0.000 0.246 90 V C 3.011 179.031 176.094 -0.122 0.000 1.049 90 V CA 2.210 64.377 62.300 -0.222 0.000 1.024 90 V CB -0.499 31.116 31.823 -0.347 0.000 0.648 90 V HN 0.472 nan 8.190 nan 0.000 0.447 91 S N -0.189 115.456 115.700 -0.091 0.000 2.353 91 S HA -0.215 4.254 4.470 -0.001 0.000 0.222 91 S C 1.962 176.555 174.600 -0.013 0.000 1.035 91 S CA 2.146 60.344 58.200 -0.002 0.000 1.025 91 S CB -0.386 62.881 63.200 0.112 0.000 0.902 91 S HN 0.407 nan 8.310 nan 0.000 0.440 92 L N 1.611 122.735 121.223 -0.165 0.000 2.046 92 L HA 0.027 4.366 4.340 -0.001 0.000 0.208 92 L C 2.388 179.225 176.870 -0.054 0.000 1.077 92 L CA 2.112 56.819 54.840 -0.222 0.000 0.747 92 L CB -1.179 40.515 42.059 -0.608 0.000 0.896 92 L HN 0.254 nan 8.230 nan 0.000 0.432 93 S N -1.352 114.339 115.700 -0.015 0.000 2.370 93 S HA -0.240 4.230 4.470 -0.001 0.000 0.226 93 S C 2.097 176.737 174.600 0.068 0.000 1.033 93 S CA 1.488 59.767 58.200 0.132 0.000 1.011 93 S CB -0.880 62.386 63.200 0.110 0.000 0.852 93 S HN 0.638 nan 8.310 nan 0.000 0.457 94 C N 1.554 120.860 119.300 0.011 0.000 2.413 94 C HA -0.049 4.411 4.460 -0.001 0.000 0.276 94 C C 3.067 178.075 174.990 0.030 0.000 1.248 94 C CA 0.576 59.598 59.018 0.006 0.000 1.742 94 C CB -1.551 26.188 27.740 -0.002 0.000 2.017 94 C HN 0.689 nan 8.230 nan 0.000 0.481 95 A N 0.113 122.961 122.820 0.046 0.000 1.877 95 A HA -0.196 4.124 4.320 -0.001 0.000 0.216 95 A C 2.128 179.753 177.584 0.068 0.000 1.186 95 A CA 1.935 54.007 52.037 0.059 0.000 0.620 95 A CB -0.615 18.432 19.000 0.079 0.000 0.822 95 A HN 0.609 nan 8.150 nan 0.000 0.443 96 M N -0.986 118.670 119.600 0.094 0.000 2.213 96 M HA -0.060 4.420 4.480 -0.001 0.000 0.263 96 M C 1.408 177.794 176.300 0.144 0.000 1.062 96 M CA 1.260 56.643 55.300 0.140 0.000 1.105 96 M CB -0.270 32.466 32.600 0.227 0.000 1.385 96 M HN 0.323 nan 8.290 nan 0.000 0.417 97 L N -1.314 119.967 121.223 0.097 0.000 2.693 97 L HA 0.307 4.646 4.340 -0.001 0.000 0.235 97 L C 1.183 178.058 176.870 0.009 0.000 1.127 97 L CA -0.056 54.801 54.840 0.029 0.000 0.914 97 L CB 0.152 42.173 42.059 -0.062 0.000 1.193 97 L HN 0.515 nan 8.230 nan 0.000 0.502 98 G N 1.452 110.264 108.800 0.021 0.000 2.198 98 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.260 98 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.260 98 G C 0.175 175.075 174.900 0.000 0.000 1.025 98 G CA 0.048 45.155 45.100 0.012 0.000 0.769 98 G HN 0.308 nan 8.290 nan 0.000 0.507 99 I N 0.394 120.960 120.570 -0.007 0.000 2.440 99 I HA 0.247 4.417 4.170 -0.001 0.000 0.294 99 I C 0.217 176.330 176.117 -0.007 0.000 0.995 99 I CA -0.779 60.512 61.300 -0.016 0.000 1.306 99 I CB 1.156 39.135 38.000 -0.034 0.000 1.407 99 I HN 0.014 nan 8.210 nan 0.000 0.501 100 D N 4.945 125.341 120.400 -0.007 0.000 2.317 100 D HA 0.340 4.980 4.640 -0.001 0.000 0.252 100 D C -0.182 176.116 176.300 -0.004 0.000 1.174 100 D CA 0.140 54.139 54.000 -0.001 0.000 0.866 100 D CB 1.305 42.104 40.800 -0.001 0.000 1.127 100 D HN 0.701 nan 8.370 nan 0.000 0.467 101 G N 2.850 111.650 108.800 -0.000 0.000 2.542 101 G HA2 0.517 4.477 3.960 -0.001 0.000 0.311 101 G HA3 0.517 4.477 3.960 -0.001 0.000 0.311 101 G C -0.819 174.085 174.900 0.006 0.000 1.298 101 G CA -0.677 44.421 45.100 -0.003 0.000 0.973 101 G HN 0.375 nan 8.290 nan 0.000 0.487 102 K N 0.810 121.216 120.400 0.010 0.000 2.345 102 K HA 0.586 4.906 4.320 -0.001 0.000 0.255 102 K C -1.182 175.434 176.600 0.025 0.000 0.934 102 K CA -0.681 55.617 56.287 0.017 0.000 0.801 102 K CB 2.797 35.307 32.500 0.017 0.000 1.137 102 K HN 0.256 nan 8.250 nan 0.000 0.424 103 V N 3.577 123.509 119.914 0.030 0.000 2.444 103 V HA 0.265 4.384 4.120 -0.001 0.000 0.294 103 V C -0.258 175.871 176.094 0.058 0.000 1.022 103 V CA -1.016 61.311 62.300 0.045 0.000 0.850 103 V CB 1.694 33.537 31.823 0.033 0.000 0.992 103 V HN 0.458 nan 8.190 nan 0.000 0.426 104 V N 6.551 126.509 119.914 0.073 0.000 2.546 104 V HA 0.542 4.662 4.120 -0.001 0.000 0.284 104 V C 0.168 176.322 176.094 0.100 0.000 1.050 104 V CA -0.131 62.211 62.300 0.070 0.000 0.981 104 V CB 1.303 33.148 31.823 0.038 0.000 0.990 104 V HN 0.844 nan 8.190 nan 0.000 0.474 105 M N 5.555 125.217 119.600 0.103 0.000 2.658 105 M HA 0.524 5.004 4.480 -0.001 0.000 0.295 105 M C -2.848 173.518 176.300 0.110 0.000 1.248 105 M CA -1.958 53.412 55.300 0.115 0.000 0.843 105 M CB 2.695 35.352 32.600 0.097 0.000 1.749 105 M HN 0.283 nan 8.290 nan 0.000 0.464 106 P HA 0.130 nan 4.420 nan 0.000 0.270 106 P C -0.597 176.730 177.300 0.044 0.000 1.223 106 P CA -0.150 62.993 63.100 0.071 0.000 0.785 106 P CB 0.097 31.843 31.700 0.077 0.000 0.923 107 K N 0.923 121.327 120.400 0.007 0.000 2.079 107 K HA 0.429 4.749 4.320 -0.001 0.000 0.255 107 K C 0.883 177.487 176.600 0.007 0.000 1.114 107 K CA 0.145 56.431 56.287 -0.001 0.000 1.056 107 K CB -1.561 30.916 32.500 -0.038 0.000 1.176 107 K HN 0.971 nan 8.250 nan 0.000 0.353 108 G N -0.263 108.549 108.800 0.019 0.000 2.740 108 G HA2 0.466 4.425 3.960 -0.001 0.000 0.267 108 G HA3 0.466 4.425 3.960 -0.001 0.000 0.267 108 G C -0.228 174.688 174.900 0.027 0.000 0.971 108 G CA -0.114 44.998 45.100 0.019 0.000 1.288 108 G HN 1.658 nan 8.290 nan 0.000 0.615 109 A N 2.112 124.952 122.820 0.033 0.000 2.380 109 A HA 1.007 5.326 4.320 -0.001 0.000 0.315 109 A C -2.103 175.500 177.584 0.032 0.000 1.101 109 A CA -1.660 50.401 52.037 0.040 0.000 0.771 109 A CB 1.027 20.061 19.000 0.057 0.000 1.287 109 A HN 0.419 nan 8.150 nan 0.000 0.436 110 P HA 0.088 nan 4.420 nan 0.000 0.255 110 P C 1.080 178.391 177.300 0.019 0.000 1.151 110 P CA 1.213 64.327 63.100 0.023 0.000 0.767 110 P CB 0.217 31.932 31.700 0.026 0.000 0.736 111 K N 2.416 122.823 120.400 0.012 0.000 2.209 111 K HA -0.152 4.168 4.320 -0.001 0.000 0.204 111 K C 2.327 178.926 176.600 -0.001 0.000 1.048 111 K CA 2.213 58.503 56.287 0.006 0.000 0.940 111 K CB -1.498 31.003 32.500 0.002 0.000 0.729 111 K HN 0.581 nan 8.250 nan 0.000 0.451 112 S N 0.956 116.656 115.700 -0.000 0.000 2.368 112 S HA -0.035 4.434 4.470 -0.001 0.000 0.225 112 S C 2.500 177.096 174.600 -0.006 0.000 1.030 112 S CA 2.571 60.766 58.200 -0.007 0.000 0.999 112 S CB -0.550 62.649 63.200 -0.002 0.000 0.844 112 S HN 0.763 nan 8.310 nan 0.000 0.459 113 K N 0.711 121.117 120.400 0.011 0.000 2.228 113 K HA 0.409 4.729 4.320 -0.001 0.000 0.202 113 K C 2.206 178.820 176.600 0.023 0.000 1.051 113 K CA 1.127 57.429 56.287 0.025 0.000 0.960 113 K CB -1.097 31.427 32.500 0.040 0.000 0.743 113 K HN 0.368 nan 8.250 nan 0.000 0.458 114 V N 0.819 120.742 119.914 0.016 0.000 2.283 114 V HA -0.112 4.007 4.120 -0.001 0.000 0.243 114 V C 2.924 179.015 176.094 -0.005 0.000 1.039 114 V CA 1.782 64.091 62.300 0.016 0.000 1.016 114 V CB -0.573 31.260 31.823 0.016 0.000 0.650 114 V HN 0.614 nan 8.190 nan 0.000 0.449 115 A N -0.005 122.801 122.820 -0.024 0.000 1.969 115 A HA -0.032 4.288 4.320 -0.001 0.000 0.218 115 A C 2.391 179.913 177.584 -0.102 0.000 1.169 115 A CA 1.866 53.873 52.037 -0.050 0.000 0.635 115 A CB -0.690 18.281 19.000 -0.050 0.000 0.810 115 A HN 0.552 nan 8.150 nan 0.000 0.445 116 A N -0.863 121.888 122.820 -0.115 0.000 1.902 116 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 116 A C 2.298 179.756 177.584 -0.210 0.000 1.181 116 A CA 2.273 54.166 52.037 -0.239 0.000 0.623 116 A CB -1.187 17.737 19.000 -0.127 0.000 0.818 116 A HN 0.416 nan 8.150 nan 0.000 0.443 117 T N -0.923 113.629 114.554 -0.002 0.000 2.777 117 T HA -0.156 4.194 4.350 -0.001 0.000 0.266 117 T C 1.909 176.643 174.700 0.056 0.000 1.040 117 T CA 1.498 63.657 62.100 0.098 0.000 1.141 117 T CB -0.609 68.305 68.868 0.077 0.000 0.868 117 T HN 0.568 nan 8.240 nan 0.000 0.444 118 C N 1.890 121.191 119.300 0.001 0.000 2.446 118 C HA -0.008 4.452 4.460 -0.001 0.000 0.277 118 C C 3.166 178.142 174.990 -0.023 0.000 1.275 118 C CA 0.795 59.810 59.018 -0.004 0.000 1.727 118 C CB -1.393 26.339 27.740 -0.014 0.000 2.010 118 C HN 0.799 nan 8.230 nan 0.000 0.486 119 D N -1.582 118.760 120.400 -0.098 0.000 2.178 119 D HA -0.196 4.444 4.640 -0.001 0.000 0.201 119 D C 1.603 177.850 176.300 -0.089 0.000 0.980 119 D CA 1.046 54.961 54.000 -0.141 0.000 0.842 119 D CB -0.922 39.722 40.800 -0.260 0.000 0.948 119 D HN 0.756 nan 8.370 nan 0.000 0.472 120 Y N -0.200 120.098 120.300 -0.003 0.000 2.571 120 Y HA 0.117 4.667 4.550 -0.001 0.000 0.294 120 Y C 2.327 178.226 175.900 -0.001 0.000 1.141 120 Y CA 0.751 58.849 58.100 -0.003 0.000 1.308 120 Y CB 0.671 39.126 38.460 -0.009 0.000 1.002 120 Y HN 0.478 nan 8.280 nan 0.000 0.551 121 S N -2.436 113.342 115.700 0.129 0.000 1.243 121 S HA -0.146 4.323 4.470 -0.001 0.000 0.253 121 S C 0.508 175.138 174.600 0.051 0.000 0.642 121 S CA -0.221 58.024 58.200 0.074 0.000 0.990 121 S CB -1.739 61.504 63.200 0.072 0.000 0.974 121 S HN 0.356 nan 8.310 nan 0.000 0.486 122 A N 2.515 125.369 122.820 0.056 0.000 2.483 122 A HA 0.528 4.847 4.320 -0.001 0.000 0.238 122 A C 0.300 177.901 177.584 0.029 0.000 1.070 122 A CA 0.641 52.699 52.037 0.034 0.000 0.770 122 A CB 0.027 19.043 19.000 0.026 0.000 1.008 122 A HN 0.688 nan 8.150 nan 0.000 0.497 123 E N 1.499 121.712 120.200 0.021 0.000 2.324 123 E HA 0.334 4.683 4.350 -0.001 0.000 0.271 123 E C -0.971 175.643 176.600 0.023 0.000 1.028 123 E CA -0.305 56.107 56.400 0.019 0.000 0.890 123 E CB 0.489 30.198 29.700 0.015 0.000 1.004 123 E HN 0.361 nan 8.360 nan 0.000 0.431 124 V N 5.499 125.429 119.914 0.025 0.000 2.432 124 V HA 0.165 4.285 4.120 -0.001 0.000 0.275 124 V C -0.160 175.954 176.094 0.033 0.000 1.043 124 V CA -0.612 61.707 62.300 0.032 0.000 0.925 124 V CB 1.558 33.401 31.823 0.033 0.000 0.985 124 V HN 0.496 nan 8.190 nan 0.000 0.466 125 V N 6.999 126.937 119.914 0.040 0.000 2.334 125 V HA 0.387 4.506 4.120 -0.001 0.000 0.281 125 V C -0.039 176.097 176.094 0.071 0.000 1.016 125 V CA -0.458 61.869 62.300 0.045 0.000 0.832 125 V CB 1.421 33.259 31.823 0.026 0.000 0.999 125 V HN 0.617 nan 8.190 nan 0.000 0.439 126 L N 5.422 126.690 121.223 0.075 0.000 2.281 126 L HA 0.572 4.911 4.340 -0.001 0.000 0.285 126 L C -0.305 176.647 176.870 0.137 0.000 1.074 126 L CA -0.053 54.838 54.840 0.086 0.000 0.817 126 L CB 0.463 42.554 42.059 0.054 0.000 1.168 126 L HN 0.753 nan 8.230 nan 0.000 0.434 127 H N 2.532 121.610 119.070 0.014 0.000 3.129 127 H HA 0.545 5.100 4.556 -0.001 0.000 0.342 127 H C -0.269 175.061 175.328 0.005 0.000 1.092 127 H CA 0.367 56.418 56.048 0.005 0.000 1.310 127 H CB 1.660 31.420 29.762 -0.004 0.000 1.932 127 H HN 0.781 nan 8.280 nan 0.000 0.507 128 G N 3.203 111.710 108.800 -0.489 0.000 2.758 128 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.686 128 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.686 128 G C -0.152 174.684 174.900 -0.106 0.000 1.389 128 G CA 0.004 44.918 45.100 -0.311 0.000 0.845 128 G HN 0.691 nan 8.290 nan 0.000 0.572 129 D N 0.473 120.832 120.400 -0.068 0.000 2.349 129 D HA 0.152 4.791 4.640 -0.001 0.000 0.214 129 D C 1.062 177.375 176.300 0.020 0.000 1.063 129 D CA 1.180 55.168 54.000 -0.020 0.000 0.847 129 D CB 0.165 40.950 40.800 -0.024 0.000 0.933 129 D HN 0.759 nan 8.370 nan 0.000 0.513 130 N N -1.752 116.972 118.700 0.040 0.000 3.020 130 N HA 0.063 4.803 4.740 -0.001 0.000 0.248 130 N C -0.111 175.483 175.510 0.140 0.000 1.480 130 N CA -0.798 52.308 53.050 0.094 0.000 0.874 130 N CB 0.312 38.848 38.487 0.081 0.000 1.433 130 N HN -0.269 nan 8.380 nan 0.000 0.530 131 F N 0.740 120.714 119.950 0.039 0.000 2.216 131 F HA 0.067 4.594 4.527 -0.001 0.000 0.300 131 F C 1.477 177.306 175.800 0.049 0.000 1.085 131 F CA 1.376 59.408 58.000 0.053 0.000 1.326 131 F CB -0.251 38.782 39.000 0.055 0.000 1.027 131 F HN 0.478 nan 8.300 nan 0.000 0.497 132 N N 0.671 119.397 118.700 0.044 0.000 2.069 132 N HA -0.195 4.544 4.740 -0.001 0.000 0.191 132 N C 1.373 176.828 175.510 -0.091 0.000 1.031 132 N CA 1.781 54.803 53.050 -0.046 0.000 0.852 132 N CB -0.609 37.892 38.487 0.023 0.000 1.018 132 N HN 0.331 nan 8.380 nan 0.000 0.423 133 D N -0.041 120.344 120.400 -0.026 0.000 2.178 133 D HA -0.100 4.540 4.640 -0.001 0.000 0.201 133 D C 2.103 178.443 176.300 0.067 0.000 0.980 133 D CA 1.356 55.375 54.000 0.032 0.000 0.842 133 D CB -0.473 40.345 40.800 0.030 0.000 0.948 133 D HN 0.464 nan 8.370 nan 0.000 0.472 134 T N -1.022 113.511 114.554 -0.035 0.000 2.812 134 T HA -0.036 4.314 4.350 -0.001 0.000 0.264 134 T C 2.310 176.887 174.700 -0.205 0.000 1.042 134 T CA 0.376 62.435 62.100 -0.068 0.000 1.140 134 T CB -0.567 68.252 68.868 -0.082 0.000 0.870 134 T HN 0.105 nan 8.240 nan 0.000 0.445 135 I N 2.203 122.546 120.570 -0.377 0.000 2.151 135 I HA -0.189 3.980 4.170 -0.001 0.000 0.243 135 I C 3.229 179.203 176.117 -0.238 0.000 1.080 135 I CA 1.383 62.467 61.300 -0.362 0.000 1.339 135 I CB -0.651 37.110 38.000 -0.398 0.000 1.039 135 I HN 0.377 nan 8.210 nan 0.000 0.409 136 A N 0.597 123.318 122.820 -0.166 0.000 1.883 136 A HA -0.293 4.027 4.320 -0.001 0.000 0.217 136 A C 2.273 179.772 177.584 -0.141 0.000 1.186 136 A CA 2.207 54.173 52.037 -0.118 0.000 0.624 136 A CB -0.498 18.472 19.000 -0.050 0.000 0.822 136 A HN 0.270 nan 8.150 nan 0.000 0.444 137 K N -0.157 120.137 120.400 -0.175 0.000 2.057 137 K HA -0.040 4.280 4.320 -0.001 0.000 0.206 137 K C 1.680 178.165 176.600 -0.192 0.000 1.050 137 K CA 1.696 57.813 56.287 -0.284 0.000 0.935 137 K CB -0.744 31.457 32.500 -0.499 0.000 0.715 137 K HN 0.184 nan 8.250 nan 0.000 0.439 138 V N 1.157 120.973 119.914 -0.162 0.000 2.332 138 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 138 V C 2.384 178.385 176.094 -0.155 0.000 1.055 138 V CA 2.141 64.363 62.300 -0.130 0.000 1.038 138 V CB -0.860 30.876 31.823 -0.144 0.000 0.651 138 V HN 0.627 nan 8.190 nan 0.000 0.450 139 S N -0.328 115.259 115.700 -0.189 0.000 2.383 139 S HA -0.306 4.164 4.470 -0.001 0.000 0.229 139 S C 1.972 176.504 174.600 -0.113 0.000 1.030 139 S CA 1.977 60.079 58.200 -0.163 0.000 1.002 139 S CB -0.486 62.621 63.200 -0.155 0.000 0.829 139 S HN 0.737 nan 8.310 nan 0.000 0.467 140 E N 0.878 121.011 120.200 -0.112 0.000 2.047 140 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 140 E C 2.056 178.611 176.600 -0.074 0.000 0.987 140 E CA 1.348 57.694 56.400 -0.090 0.000 0.799 140 E CB -0.248 29.388 29.700 -0.107 0.000 0.752 140 E HN 0.693 nan 8.360 nan 0.000 0.449 141 I N 0.510 121.033 120.570 -0.078 0.000 2.226 141 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 141 I C 2.415 178.514 176.117 -0.031 0.000 1.100 141 I CA 0.647 61.917 61.300 -0.050 0.000 1.374 141 I CB -0.133 37.843 38.000 -0.041 0.000 1.057 141 I HN 0.047 nan 8.210 nan 0.000 0.413 142 V N 0.537 120.430 119.914 -0.035 0.000 2.295 142 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 142 V C 2.507 178.586 176.094 -0.025 0.000 1.049 142 V CA 1.785 64.072 62.300 -0.020 0.000 1.024 142 V CB -0.587 31.215 31.823 -0.035 0.000 0.648 142 V HN 0.400 nan 8.190 nan 0.000 0.447 143 E N 0.474 120.651 120.200 -0.039 0.000 2.072 143 E HA -0.150 4.199 4.350 -0.001 0.000 0.191 143 E C 2.430 179.015 176.600 -0.026 0.000 0.985 143 E CA 1.963 58.343 56.400 -0.033 0.000 0.801 143 E CB -0.534 29.142 29.700 -0.040 0.000 0.750 143 E HN 0.826 nan 8.360 nan 0.000 0.452 144 T N -1.775 112.762 114.554 -0.029 0.000 3.009 144 T HA 0.058 4.408 4.350 -0.001 0.000 0.258 144 T C 1.603 176.292 174.700 -0.017 0.000 1.063 144 T CA 0.660 62.746 62.100 -0.023 0.000 1.139 144 T CB 0.018 68.869 68.868 -0.028 0.000 0.890 144 T HN 0.096 nan 8.240 nan 0.000 0.471 145 E N 0.624 120.815 120.200 -0.016 0.000 2.447 145 E HA 0.369 4.718 4.350 -0.001 0.000 0.204 145 E C 1.406 178.003 176.600 -0.005 0.000 0.977 145 E CA 0.131 56.525 56.400 -0.010 0.000 0.950 145 E CB 0.391 30.086 29.700 -0.008 0.000 0.975 145 E HN 0.571 nan 8.360 nan 0.000 0.496 146 G N 2.635 111.433 108.800 -0.004 0.000 2.143 146 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.248 146 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.248 146 G C 0.096 175.001 174.900 0.009 0.000 0.991 146 G CA 0.183 45.283 45.100 0.001 0.000 0.689 146 G HN 0.099 nan 8.290 nan 0.000 0.522 147 R N -0.665 119.844 120.500 0.015 0.000 2.694 147 R HA 0.466 4.806 4.340 -0.001 0.000 0.268 147 R C 0.824 177.153 176.300 0.048 0.000 1.061 147 R CA -0.195 55.920 56.100 0.026 0.000 1.133 147 R CB 0.578 30.896 30.300 0.030 0.000 1.020 147 R HN 0.329 nan 8.270 nan 0.000 0.475 148 I N 3.070 123.668 120.570 0.045 0.000 2.371 148 I HA 0.061 4.230 4.170 -0.001 0.000 0.290 148 I C 0.092 176.272 176.117 0.106 0.000 1.028 148 I CA -0.325 61.013 61.300 0.063 0.000 1.345 148 I CB 0.427 38.440 38.000 0.022 0.000 1.407 148 I HN 0.376 nan 8.210 nan 0.000 0.501 149 F N 8.100 128.045 119.950 -0.009 0.000 2.443 149 F HA 0.335 4.862 4.527 -0.001 0.000 0.353 149 F C -0.073 175.735 175.800 0.014 0.000 1.101 149 F CA -0.515 57.485 58.000 -0.000 0.000 1.226 149 F CB 0.481 39.475 39.000 -0.011 0.000 1.140 149 F HN 0.166 nan 8.300 nan 0.000 0.557 150 I N 8.223 128.323 120.570 -0.782 0.000 2.337 150 I HA 0.259 4.429 4.170 -0.001 0.000 0.285 150 I C -2.396 173.205 176.117 -0.860 0.000 1.041 150 I CA -2.582 58.378 61.300 -0.567 0.000 1.199 150 I CB 0.559 38.417 38.000 -0.237 0.000 1.370 150 I HN 0.372 nan 8.210 nan 0.000 0.470 151 P HA 0.184 nan 4.420 nan 0.000 0.271 151 P C -1.827 175.185 177.300 -0.481 0.000 1.216 151 P CA -1.116 61.652 63.100 -0.554 0.000 0.776 151 P CB 0.193 31.747 31.700 -0.243 0.000 0.881 152 P HA -0.088 nan 4.420 nan 0.000 0.229 152 P C 0.194 177.410 177.300 -0.140 0.000 1.160 152 P CA 1.558 64.213 63.100 -0.741 0.000 0.777 152 P CB -0.084 31.236 31.700 -0.633 0.000 0.814 153 Y N -3.481 116.776 120.300 -0.072 0.000 2.528 153 Y HA 0.417 4.967 4.550 -0.001 0.000 0.279 153 Y C 0.458 176.375 175.900 0.028 0.000 1.133 153 Y CA -0.547 57.560 58.100 0.012 0.000 1.047 153 Y CB -0.822 37.658 38.460 0.033 0.000 1.353 153 Y HN -0.296 nan 8.280 nan 0.000 0.551 154 D N 2.623 122.942 120.400 -0.135 0.000 2.741 154 D HA 0.192 4.832 4.640 -0.001 0.000 0.233 154 D C -1.077 175.227 176.300 0.006 0.000 1.160 154 D CA 0.453 54.473 54.000 0.033 0.000 1.003 154 D CB -0.228 40.582 40.800 0.016 0.000 1.064 154 D HN 0.456 nan 8.370 nan 0.000 0.503 155 D N 1.320 121.736 120.400 0.028 0.000 2.878 155 D HA 0.065 4.705 4.640 -0.001 0.000 0.211 155 D C -2.208 174.109 176.300 0.029 0.000 1.271 155 D CA -1.359 52.650 54.000 0.015 0.000 0.845 155 D CB 2.409 43.198 40.800 -0.019 0.000 1.679 155 D HN -0.034 nan 8.370 nan 0.000 0.536 156 P HA -0.116 nan 4.420 nan 0.000 0.217 156 P C 1.108 178.420 177.300 0.020 0.000 1.150 156 P CA 0.806 63.920 63.100 0.023 0.000 0.832 156 P CB 0.528 32.238 31.700 0.017 0.000 0.787 157 K N -0.210 120.197 120.400 0.012 0.000 2.097 157 K HA -0.014 4.305 4.320 -0.001 0.000 0.205 157 K C 2.182 178.799 176.600 0.028 0.000 1.050 157 K CA 0.751 57.044 56.287 0.010 0.000 0.938 157 K CB -1.156 31.340 32.500 -0.008 0.000 0.718 157 K HN 0.107 nan 8.250 nan 0.000 0.442 158 V N 1.828 121.763 119.914 0.034 0.000 2.307 158 V HA -0.207 3.913 4.120 -0.001 0.000 0.245 158 V C 2.376 178.521 176.094 0.086 0.000 1.045 158 V CA 1.404 63.744 62.300 0.065 0.000 1.024 158 V CB -0.404 31.453 31.823 0.057 0.000 0.651 158 V HN 0.156 nan 8.190 nan 0.000 0.449 159 I N 0.623 121.236 120.570 0.071 0.000 2.163 159 I HA -0.283 3.887 4.170 -0.001 0.000 0.243 159 I C 2.685 178.827 176.117 0.042 0.000 1.085 159 I CA 1.657 62.993 61.300 0.061 0.000 1.347 159 I CB -0.633 37.397 38.000 0.049 0.000 1.044 159 I HN 0.289 nan 8.210 nan 0.000 0.408 160 A N 0.922 123.764 122.820 0.035 0.000 1.883 160 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 160 A C 2.462 180.068 177.584 0.037 0.000 1.186 160 A CA 2.020 54.073 52.037 0.026 0.000 0.624 160 A CB -1.552 17.460 19.000 0.020 0.000 0.822 160 A HN 0.471 nan 8.150 nan 0.000 0.444 161 G N -1.155 107.680 108.800 0.058 0.000 2.459 161 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.217 161 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.217 161 G C 1.545 176.497 174.900 0.086 0.000 1.183 161 G CA 1.347 46.496 45.100 0.082 0.000 0.776 161 G HN 0.481 nan 8.290 nan 0.000 0.552 162 Q N 0.379 120.237 119.800 0.096 0.000 2.135 162 Q HA -0.004 4.335 4.340 -0.001 0.000 0.204 162 Q C 2.705 178.702 176.000 -0.004 0.000 0.981 162 Q CA 1.459 57.301 55.803 0.065 0.000 0.856 162 Q CB -1.015 27.743 28.738 0.034 0.000 0.902 162 Q HN 0.418 nan 8.270 nan 0.000 0.425 163 G N -0.420 108.378 108.800 -0.002 0.000 2.470 163 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.220 163 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.220 163 G C 1.390 176.282 174.900 -0.013 0.000 1.121 163 G CA 1.449 46.538 45.100 -0.019 0.000 0.766 163 G HN 0.549 nan 8.290 nan 0.000 0.553 164 T N -0.132 114.424 114.554 0.004 0.000 2.822 164 T HA -0.106 4.244 4.350 -0.001 0.000 0.270 164 T C 2.285 176.983 174.700 -0.004 0.000 1.064 164 T CA 1.120 63.223 62.100 0.004 0.000 1.131 164 T CB -0.296 68.581 68.868 0.016 0.000 0.858 164 T HN 0.309 nan 8.240 nan 0.000 0.483 165 I N 1.792 122.355 120.570 -0.011 0.000 2.226 165 I HA -0.038 4.131 4.170 -0.001 0.000 0.245 165 I C 3.075 179.170 176.117 -0.036 0.000 1.100 165 I CA 1.365 62.651 61.300 -0.024 0.000 1.374 165 I CB -0.961 37.009 38.000 -0.050 0.000 1.057 165 I HN 0.434 nan 8.210 nan 0.000 0.413 166 G N 1.202 109.975 108.800 -0.044 0.000 2.440 166 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.218 166 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.218 166 G C 1.695 176.577 174.900 -0.030 0.000 1.154 166 G CA 0.638 45.712 45.100 -0.043 0.000 0.767 166 G HN 0.275 nan 8.290 nan 0.000 0.552 167 L N 0.042 121.253 121.223 -0.021 0.000 2.012 167 L HA -0.110 4.230 4.340 -0.001 0.000 0.210 167 L C 2.911 179.777 176.870 -0.006 0.000 1.073 167 L CA 1.578 56.411 54.840 -0.012 0.000 0.748 167 L CB -0.575 41.480 42.059 -0.008 0.000 0.891 167 L HN 0.306 nan 8.230 nan 0.000 0.431 168 E N 0.340 120.535 120.200 -0.009 0.000 2.077 168 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 168 E C 2.277 178.863 176.600 -0.022 0.000 0.989 168 E CA 1.251 57.646 56.400 -0.007 0.000 0.800 168 E CB -0.145 29.553 29.700 -0.004 0.000 0.746 168 E HN 0.458 nan 8.360 nan 0.000 0.452 169 I N 0.659 121.207 120.570 -0.037 0.000 2.127 169 I HA -0.330 3.839 4.170 -0.001 0.000 0.241 169 I C 2.478 178.566 176.117 -0.049 0.000 1.075 169 I CA 1.350 62.612 61.300 -0.063 0.000 1.334 169 I CB -0.191 37.768 38.000 -0.069 0.000 1.040 169 I HN 0.168 nan 8.210 nan 0.000 0.405 170 M N -0.463 119.129 119.600 -0.012 0.000 2.394 170 M HA -0.142 4.338 4.480 -0.001 0.000 0.264 170 M C 1.997 178.379 176.300 0.136 0.000 1.073 170 M CA 1.346 56.670 55.300 0.040 0.000 1.111 170 M CB -0.299 32.309 32.600 0.014 0.000 1.401 170 M HN 0.170 nan 8.290 nan 0.000 0.448 171 E N 0.544 120.797 120.200 0.088 0.000 2.110 171 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 171 E C 1.243 177.886 176.600 0.071 0.000 0.988 171 E CA 1.005 57.487 56.400 0.136 0.000 0.804 171 E CB 0.090 29.827 29.700 0.062 0.000 0.745 171 E HN 0.436 nan 8.360 nan 0.000 0.458 172 D N -0.518 119.858 120.400 -0.039 0.000 2.301 172 D HA 0.041 4.681 4.640 -0.001 0.000 0.206 172 D C -0.146 175.993 176.300 -0.269 0.000 0.979 172 D CA 0.428 54.340 54.000 -0.147 0.000 0.874 172 D CB 0.593 41.318 40.800 -0.125 0.000 0.968 172 D HN -0.010 nan 8.370 nan 0.000 0.510 173 L N 1.105 122.194 121.223 -0.223 0.000 2.563 173 L HA 0.150 4.489 4.340 -0.001 0.000 0.259 173 L C -0.220 176.608 176.870 -0.071 0.000 1.034 173 L CA -0.521 54.148 54.840 -0.285 0.000 0.899 173 L CB 0.812 42.606 42.059 -0.442 0.000 1.159 173 L HN -0.215 nan 8.230 nan 0.000 0.456 174 Y N 0.385 120.614 120.300 -0.119 0.000 2.181 174 Y HA -0.107 4.442 4.550 -0.001 0.000 0.288 174 Y C 1.609 177.463 175.900 -0.077 0.000 1.146 174 Y CA 1.321 59.372 58.100 -0.082 0.000 1.164 174 Y CB -0.428 37.997 38.460 -0.059 0.000 0.982 174 Y HN 0.703 nan 8.280 nan 0.000 0.515 175 D N -0.504 119.941 120.400 0.075 0.000 2.460 175 D HA 0.066 4.706 4.640 -0.001 0.000 0.229 175 D C 0.415 176.707 176.300 -0.013 0.000 1.170 175 D CA -0.122 53.896 54.000 0.030 0.000 0.827 175 D CB -0.757 40.061 40.800 0.029 0.000 0.973 175 D HN 0.027 nan 8.370 nan 0.000 0.496 176 V N 0.573 120.461 119.914 -0.044 0.000 2.763 176 V HA -0.036 4.084 4.120 -0.001 0.000 0.306 176 V C 0.550 176.636 176.094 -0.012 0.000 1.059 176 V CA 0.631 62.897 62.300 -0.057 0.000 1.138 176 V CB 1.100 32.867 31.823 -0.094 0.000 0.940 176 V HN 0.108 nan 8.190 nan 0.000 0.489 177 D N 3.324 123.729 120.400 0.008 0.000 2.431 177 D HA 0.147 4.786 4.640 -0.001 0.000 0.235 177 D C -0.044 176.264 176.300 0.014 0.000 0.980 177 D CA 0.604 54.617 54.000 0.022 0.000 0.912 177 D CB 0.318 41.145 40.800 0.046 0.000 1.056 177 D HN 0.649 nan 8.370 nan 0.000 0.494 178 N N 0.360 119.066 118.700 0.009 0.000 2.242 178 N HA 0.342 5.082 4.740 -0.001 0.000 0.292 178 N C -1.128 174.364 175.510 -0.030 0.000 1.125 178 N CA -0.374 52.665 53.050 -0.018 0.000 0.783 178 N CB 3.413 41.893 38.487 -0.011 0.000 1.558 178 N HN -0.248 nan 8.380 nan 0.000 0.472 179 V N 2.287 122.167 119.914 -0.056 0.000 2.483 179 V HA 0.440 4.560 4.120 -0.001 0.000 0.297 179 V C -0.401 175.644 176.094 -0.082 0.000 1.027 179 V CA -0.753 61.509 62.300 -0.063 0.000 0.855 179 V CB 1.705 33.486 31.823 -0.070 0.000 0.995 179 V HN 0.499 nan 8.190 nan 0.000 0.424 180 I N 5.742 126.267 120.570 -0.075 0.000 2.339 180 I HA 0.566 4.735 4.170 -0.001 0.000 0.290 180 I C -0.200 175.864 176.117 -0.088 0.000 0.994 180 I CA -0.604 60.646 61.300 -0.083 0.000 1.191 180 I CB 1.490 39.451 38.000 -0.064 0.000 1.343 180 I HN 0.262 nan 8.210 nan 0.000 0.458 181 V N 8.058 127.911 119.914 -0.101 0.000 2.638 181 V HA 0.440 4.559 4.120 -0.001 0.000 0.306 181 V C -2.285 173.747 176.094 -0.103 0.000 1.052 181 V CA -1.579 60.653 62.300 -0.113 0.000 0.885 181 V CB 2.399 34.139 31.823 -0.139 0.000 0.999 181 V HN 0.569 nan 8.190 nan 0.000 0.424 182 P HA 0.446 nan 4.420 nan 0.000 0.274 182 P C -0.971 176.284 177.300 -0.076 0.000 1.231 182 P CA -0.117 62.949 63.100 -0.057 0.000 0.790 182 P CB 1.356 33.050 31.700 -0.011 0.000 0.951 183 I N 0.757 121.287 120.570 -0.067 0.000 2.466 183 I HA 0.401 4.571 4.170 -0.001 0.000 0.289 183 I C 1.073 177.147 176.117 -0.072 0.000 1.026 183 I CA -0.444 60.804 61.300 -0.086 0.000 1.078 183 I CB 2.266 40.199 38.000 -0.112 0.000 1.249 183 I HN 0.425 nan 8.210 nan 0.000 0.429 184 G N 3.276 112.018 108.800 -0.097 0.000 2.534 184 G HA2 0.170 4.129 3.960 -0.001 0.000 0.224 184 G HA3 0.170 4.129 3.960 -0.001 0.000 0.224 184 G C 1.171 175.880 174.900 -0.318 0.000 1.822 184 G CA 0.670 45.683 45.100 -0.145 0.000 0.805 184 G HN 0.681 nan 8.290 nan 0.000 0.649 185 G N -0.751 107.666 108.800 -0.637 0.000 2.683 185 G HA2 0.376 4.336 3.960 -0.001 0.000 0.213 185 G HA3 0.376 4.336 3.960 -0.001 0.000 0.213 185 G C 1.158 175.656 174.900 -0.670 0.000 1.142 185 G CA 0.968 45.264 45.100 -1.339 0.000 0.793 185 G HN 1.818 nan 8.290 nan 0.000 0.534 186 G N -1.218 107.388 108.800 -0.323 0.000 2.168 186 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.197 186 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.197 186 G C 1.226 176.112 174.900 -0.024 0.000 0.997 186 G CA 0.584 45.612 45.100 -0.120 0.000 0.658 186 G HN 0.899 nan 8.290 nan 0.000 0.513 187 G N 0.530 109.363 108.800 0.056 0.000 2.404 187 G HA2 0.129 4.089 3.960 -0.001 0.000 0.215 187 G HA3 0.129 4.089 3.960 -0.001 0.000 0.215 187 G C 1.751 176.656 174.900 0.008 0.000 1.174 187 G CA 1.655 46.823 45.100 0.113 0.000 0.780 187 G HN 0.975 nan 8.290 nan 0.000 0.537 188 L N 0.716 121.889 121.223 -0.085 0.000 1.970 188 L HA 0.070 4.410 4.340 -0.001 0.000 0.212 188 L C 2.569 179.309 176.870 -0.217 0.000 1.071 188 L CA 1.658 56.304 54.840 -0.323 0.000 0.751 188 L CB -0.526 41.133 42.059 -0.668 0.000 0.889 188 L HN 0.255 nan 8.230 nan 0.000 0.432 189 I N -0.966 119.503 120.570 -0.169 0.000 2.394 189 I HA -0.233 3.936 4.170 -0.001 0.000 0.251 189 I C 2.348 178.407 176.117 -0.096 0.000 1.136 189 I CA 1.172 62.390 61.300 -0.137 0.000 1.425 189 I CB -0.162 37.757 38.000 -0.135 0.000 1.079 189 I HN 0.403 nan 8.210 nan 0.000 0.425 190 A N 0.551 123.331 122.820 -0.067 0.000 1.877 190 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 190 A C 2.353 179.914 177.584 -0.038 0.000 1.186 190 A CA 1.739 53.752 52.037 -0.039 0.000 0.620 190 A CB -1.575 17.421 19.000 -0.006 0.000 0.822 190 A HN 0.485 nan 8.150 nan 0.000 0.443 191 G N 0.034 108.812 108.800 -0.037 0.000 2.459 191 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 191 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 191 G C 1.549 176.420 174.900 -0.049 0.000 1.183 191 G CA 1.177 46.258 45.100 -0.032 0.000 0.776 191 G HN 0.464 nan 8.290 nan 0.000 0.552 192 I N 1.469 121.993 120.570 -0.077 0.000 2.208 192 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 192 I C 3.319 179.397 176.117 -0.065 0.000 1.097 192 I CA 1.030 62.283 61.300 -0.080 0.000 1.363 192 I CB -0.243 37.691 38.000 -0.110 0.000 1.051 192 I HN 0.261 nan 8.210 nan 0.000 0.413 193 A N 1.034 123.815 122.820 -0.065 0.000 1.883 193 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 193 A C 2.287 179.847 177.584 -0.041 0.000 1.186 193 A CA 1.633 53.637 52.037 -0.055 0.000 0.624 193 A CB -0.849 18.117 19.000 -0.056 0.000 0.822 193 A HN 0.387 nan 8.150 nan 0.000 0.444 194 I N -0.317 120.231 120.570 -0.036 0.000 2.179 194 I HA -0.292 3.878 4.170 -0.001 0.000 0.242 194 I C 3.011 179.112 176.117 -0.027 0.000 1.088 194 I CA 1.094 62.377 61.300 -0.027 0.000 1.357 194 I CB -0.407 37.581 38.000 -0.021 0.000 1.051 194 I HN 0.367 nan 8.210 nan 0.000 0.409 195 A N 1.207 124.009 122.820 -0.029 0.000 1.865 195 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 195 A C 2.294 179.860 177.584 -0.031 0.000 1.191 195 A CA 1.583 53.604 52.037 -0.028 0.000 0.623 195 A CB -0.691 18.291 19.000 -0.029 0.000 0.826 195 A HN 0.315 nan 8.150 nan 0.000 0.444 196 I N -0.369 120.179 120.570 -0.036 0.000 2.202 196 I HA -0.172 3.998 4.170 -0.001 0.000 0.242 196 I C 2.158 178.256 176.117 -0.031 0.000 1.091 196 I CA 1.412 62.691 61.300 -0.036 0.000 1.368 196 I CB -1.007 36.968 38.000 -0.042 0.000 1.058 196 I HN 0.262 nan 8.210 nan 0.000 0.410 197 K N 0.671 121.053 120.400 -0.030 0.000 2.211 197 K HA -0.009 4.310 4.320 -0.001 0.000 0.203 197 K C 2.218 178.804 176.600 -0.024 0.000 1.050 197 K CA 0.789 57.061 56.287 -0.025 0.000 0.945 197 K CB -0.344 32.142 32.500 -0.024 0.000 0.732 197 K HN 0.212 nan 8.250 nan 0.000 0.451 198 S N 1.098 116.784 115.700 -0.024 0.000 2.383 198 S HA -0.028 4.441 4.470 -0.001 0.000 0.227 198 S C 1.867 176.451 174.600 -0.026 0.000 1.026 198 S CA 0.759 58.945 58.200 -0.023 0.000 0.981 198 S CB 0.011 63.198 63.200 -0.022 0.000 0.818 198 S HN 0.121 nan 8.310 nan 0.000 0.472 199 I N 0.811 121.364 120.570 -0.030 0.000 2.585 199 I HA 0.179 4.349 4.170 -0.001 0.000 0.254 199 I C 0.578 176.673 176.117 -0.037 0.000 1.129 199 I CA 0.827 62.105 61.300 -0.036 0.000 1.455 199 I CB -0.607 37.369 38.000 -0.039 0.000 1.111 199 I HN 0.203 nan 8.210 nan 0.000 0.433 200 N N 1.339 120.020 118.700 -0.032 0.000 2.732 200 N HA 0.181 4.920 4.740 -0.001 0.000 0.247 200 N C -2.313 173.184 175.510 -0.022 0.000 1.305 200 N CA -1.157 51.876 53.050 -0.028 0.000 0.762 200 N CB 1.403 39.872 38.487 -0.030 0.000 1.361 200 N HN -0.133 nan 8.380 nan 0.000 0.545 201 P HA -0.015 nan 4.420 nan 0.000 0.242 201 P C 1.061 178.356 177.300 -0.008 0.000 1.197 201 P CA 0.732 63.824 63.100 -0.014 0.000 0.765 201 P CB -0.040 31.652 31.700 -0.013 0.000 0.936 202 T N -2.866 111.684 114.554 -0.007 0.000 3.035 202 T HA 0.011 4.360 4.350 -0.001 0.000 0.268 202 T C 0.987 175.688 174.700 0.002 0.000 1.109 202 T CA 0.164 62.264 62.100 0.001 0.000 1.119 202 T CB -0.859 68.010 68.868 0.002 0.000 0.900 202 T HN -0.000 nan 8.240 nan 0.000 0.503 203 I N 2.215 122.781 120.570 -0.007 0.000 2.533 203 I HA 0.170 4.340 4.170 -0.001 0.000 0.284 203 I C 0.382 176.488 176.117 -0.018 0.000 1.109 203 I CA -0.429 60.864 61.300 -0.011 0.000 1.412 203 I CB 0.670 38.657 38.000 -0.021 0.000 1.396 203 I HN 0.057 nan 8.210 nan 0.000 0.543 204 K N 5.409 125.797 120.400 -0.021 0.000 2.249 204 K HA 0.447 4.767 4.320 -0.001 0.000 0.280 204 K C -0.894 175.662 176.600 -0.074 0.000 1.033 204 K CA -0.490 55.769 56.287 -0.047 0.000 0.946 204 K CB 1.472 33.931 32.500 -0.068 0.000 1.005 204 K HN 0.315 nan 8.250 nan 0.000 0.469 205 V N 5.442 125.307 119.914 -0.081 0.000 2.378 205 V HA 0.398 4.518 4.120 -0.001 0.000 0.288 205 V C -0.361 175.657 176.094 -0.127 0.000 1.016 205 V CA -0.702 61.541 62.300 -0.096 0.000 0.840 205 V CB 0.940 32.715 31.823 -0.080 0.000 0.994 205 V HN 0.622 nan 8.190 nan 0.000 0.431 206 I N 3.768 124.249 120.570 -0.148 0.000 2.466 206 I HA 0.657 4.827 4.170 -0.001 0.000 0.289 206 I C 0.714 176.733 176.117 -0.162 0.000 1.026 206 I CA -0.367 60.828 61.300 -0.175 0.000 1.078 206 I CB 2.159 40.036 38.000 -0.206 0.000 1.249 206 I HN 0.682 nan 8.210 nan 0.000 0.429 207 G N 4.813 113.496 108.800 -0.195 0.000 2.437 207 G HA2 0.680 4.639 3.960 -0.001 0.000 0.319 207 G HA3 0.680 4.639 3.960 -0.001 0.000 0.319 207 G C -0.940 173.876 174.900 -0.140 0.000 1.158 207 G CA -0.384 44.609 45.100 -0.178 0.000 0.899 207 G HN 0.352 nan 8.290 nan 0.000 0.502 208 V N 0.737 120.587 119.914 -0.107 0.000 2.709 208 V HA 0.551 4.670 4.120 -0.001 0.000 0.308 208 V C -0.361 175.700 176.094 -0.055 0.000 1.062 208 V CA -0.716 61.542 62.300 -0.070 0.000 0.901 208 V CB 1.495 33.293 31.823 -0.042 0.000 1.003 208 V HN 0.856 nan 8.190 nan 0.000 0.425 209 Q N 1.491 121.267 119.800 -0.042 0.000 2.544 209 Q HA 0.790 5.130 4.340 -0.001 0.000 0.291 209 Q C -0.594 175.425 176.000 0.032 0.000 1.068 209 Q CA -0.924 54.879 55.803 -0.000 0.000 0.785 209 Q CB 2.875 31.624 28.738 0.019 0.000 1.481 209 Q HN 0.926 nan 8.270 nan 0.000 0.430 210 A N 0.535 123.405 122.820 0.084 0.000 2.371 210 A HA 0.119 4.439 4.320 -0.001 0.000 0.257 210 A C 0.638 178.351 177.584 0.215 0.000 1.089 210 A CA -0.027 52.077 52.037 0.112 0.000 0.794 210 A CB 0.225 19.286 19.000 0.102 0.000 1.029 210 A HN 0.860 nan 8.150 nan 0.000 0.488 211 E N 1.329 121.634 120.200 0.175 0.000 2.130 211 E HA -0.224 4.125 4.350 -0.001 0.000 0.196 211 E C 1.051 177.873 176.600 0.369 0.000 0.998 211 E CA 1.628 58.179 56.400 0.253 0.000 0.806 211 E CB -0.066 29.721 29.700 0.144 0.000 0.738 211 E HN 0.719 nan 8.360 nan 0.000 0.459 212 N N 0.027 118.866 118.700 0.232 0.000 2.309 212 N HA -0.057 4.683 4.740 -0.001 0.000 0.182 212 N C 0.018 175.618 175.510 0.150 0.000 1.018 212 N CA 0.500 53.649 53.050 0.166 0.000 0.876 212 N CB 0.694 39.232 38.487 0.086 0.000 0.972 212 N HN 0.000 nan 8.380 nan 0.000 0.434 213 V N 1.046 121.068 119.914 0.180 0.000 2.697 213 V HA 0.310 4.430 4.120 -0.001 0.000 0.296 213 V C -1.945 174.239 176.094 0.150 0.000 1.140 213 V CA -0.704 61.660 62.300 0.107 0.000 0.921 213 V CB 1.181 33.017 31.823 0.022 0.000 1.036 213 V HN 0.553 nan 8.190 nan 0.000 0.438 214 H N 3.307 122.539 119.070 0.271 0.000 2.927 214 H HA 0.483 5.038 4.556 -0.001 0.000 0.213 214 H C 0.821 176.144 175.328 -0.009 0.000 1.363 214 H CA -0.016 56.045 56.048 0.023 0.000 1.369 214 H CB 0.422 30.129 29.762 -0.092 0.000 2.040 214 H HN 0.634 nan 8.280 nan 0.000 0.544 215 G N 0.867 109.699 108.800 0.053 0.000 2.476 215 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.218 215 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.218 215 G C 1.425 176.316 174.900 -0.015 0.000 1.164 215 G CA 1.418 46.532 45.100 0.023 0.000 0.768 215 G HN 0.493 nan 8.290 nan 0.000 0.560 216 M N 1.484 121.066 119.600 -0.030 0.000 2.086 216 M HA 0.178 4.658 4.480 -0.001 0.000 0.261 216 M C 2.696 178.947 176.300 -0.083 0.000 1.067 216 M CA 1.718 56.996 55.300 -0.036 0.000 1.116 216 M CB -0.535 32.032 32.600 -0.054 0.000 1.348 216 M HN 0.232 nan 8.290 nan 0.000 0.407 217 A N -0.183 122.539 122.820 -0.163 0.000 1.877 217 A HA 0.003 4.323 4.320 -0.001 0.000 0.216 217 A C 2.400 179.600 177.584 -0.640 0.000 1.186 217 A CA 2.255 54.002 52.037 -0.482 0.000 0.620 217 A CB -1.554 17.180 19.000 -0.445 0.000 0.822 217 A HN 0.658 nan 8.150 nan 0.000 0.443 218 A N -0.384 122.339 122.820 -0.161 0.000 1.883 218 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 218 A C 2.457 180.020 177.584 -0.035 0.000 1.186 218 A CA 2.284 54.320 52.037 -0.003 0.000 0.624 218 A CB -0.992 18.064 19.000 0.092 0.000 0.822 218 A HN 0.490 nan 8.150 nan 0.000 0.444 219 S N -1.680 113.967 115.700 -0.087 0.000 2.359 219 S HA -0.193 4.277 4.470 -0.001 0.000 0.224 219 S C 1.850 176.478 174.600 0.047 0.000 1.035 219 S CA 1.540 59.635 58.200 -0.176 0.000 1.018 219 S CB -0.631 62.313 63.200 -0.426 0.000 0.876 219 S HN 0.672 nan 8.310 nan 0.000 0.448 220 Y N 1.431 121.723 120.300 -0.012 0.000 2.128 220 Y HA -0.254 4.295 4.550 -0.001 0.000 0.284 220 Y C 2.061 178.018 175.900 0.096 0.000 1.154 220 Y CA 1.545 59.685 58.100 0.066 0.000 1.149 220 Y CB -0.523 37.853 38.460 -0.140 0.000 0.976 220 Y HN 0.236 nan 8.280 nan 0.000 0.505 221 Y N -0.967 119.433 120.300 0.167 0.000 2.242 221 Y HA -0.141 4.408 4.550 -0.001 0.000 0.291 221 Y C 2.682 178.588 175.900 0.009 0.000 1.137 221 Y CA 1.429 59.559 58.100 0.051 0.000 1.181 221 Y CB -1.445 37.062 38.460 0.077 0.000 0.989 221 Y HN 0.052 nan 8.280 nan 0.000 0.527 222 T N -1.602 113.046 114.554 0.156 0.000 2.942 222 T HA 0.165 4.514 4.350 -0.001 0.000 0.265 222 T C 1.883 176.618 174.700 0.059 0.000 1.062 222 T CA 1.398 63.550 62.100 0.086 0.000 1.139 222 T CB -0.624 68.271 68.868 0.046 0.000 0.883 222 T HN 0.574 nan 8.240 nan 0.000 0.468 223 G N 2.072 110.920 108.800 0.079 0.000 2.175 223 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.244 223 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.244 223 G C -0.083 174.909 174.900 0.153 0.000 0.982 223 G CA 0.378 45.550 45.100 0.121 0.000 0.641 223 G HN 0.712 nan 8.290 nan 0.000 0.527 224 E N -0.753 119.454 120.200 0.012 0.000 2.433 224 E HA 0.680 5.030 4.350 -0.001 0.000 0.278 224 E C -0.197 176.151 176.600 -0.420 0.000 0.976 224 E CA -1.497 54.842 56.400 -0.102 0.000 0.793 224 E CB 1.101 30.785 29.700 -0.028 0.000 1.311 224 E HN 0.190 nan 8.360 nan 0.000 0.460 225 I N 1.774 122.055 120.570 -0.481 0.000 2.741 225 I HA 0.074 4.244 4.170 -0.001 0.000 0.288 225 I C -0.390 175.593 176.117 -0.223 0.000 1.192 225 I CA 0.935 61.959 61.300 -0.459 0.000 1.426 225 I CB 0.244 38.102 38.000 -0.238 0.000 1.367 225 I HN 0.515 nan 8.210 nan 0.000 0.563 226 T N 3.661 118.101 114.554 -0.191 0.000 2.903 226 T HA 0.330 4.679 4.350 -0.001 0.000 0.299 226 T C -0.304 174.370 174.700 -0.043 0.000 1.093 226 T CA -0.660 61.391 62.100 -0.083 0.000 1.002 226 T CB 1.880 70.717 68.868 -0.052 0.000 1.127 226 T HN 0.424 nan 8.240 nan 0.000 0.488 227 T N 2.749 117.297 114.554 -0.010 0.000 2.837 227 T HA 0.461 4.811 4.350 -0.001 0.000 0.285 227 T C -0.780 173.943 174.700 0.037 0.000 0.984 227 T CA -0.463 61.639 62.100 0.002 0.000 1.049 227 T CB 0.373 69.235 68.868 -0.010 0.000 0.947 227 T HN 0.608 nan 8.240 nan 0.000 0.472 228 H N 2.761 121.776 119.070 -0.091 0.000 3.017 228 H HA 0.553 5.109 4.556 -0.001 0.000 0.340 228 H C -1.059 174.162 175.328 -0.178 0.000 1.014 228 H CA -0.659 55.298 56.048 -0.153 0.000 1.341 228 H CB 1.250 30.858 29.762 -0.257 0.000 1.739 228 H HN 0.670 nan 8.280 nan 0.000 0.506 229 R N 3.051 123.157 120.500 -0.656 0.000 2.579 229 R HA 0.144 4.484 4.340 -0.001 0.000 0.260 229 R C -0.281 175.758 176.300 -0.435 0.000 1.103 229 R CA 0.226 56.051 56.100 -0.459 0.000 0.942 229 R CB 1.210 31.397 30.300 -0.187 0.000 1.251 229 R HN 0.784 nan 8.270 nan 0.000 0.450 230 T N -1.293 113.072 114.554 -0.316 0.000 3.085 230 T HA 0.227 4.576 4.350 -0.001 0.000 0.241 230 T C 0.658 175.307 174.700 -0.085 0.000 0.988 230 T CA 0.648 62.645 62.100 -0.171 0.000 1.117 230 T CB 0.497 69.299 68.868 -0.110 0.000 0.978 230 T HN 0.445 nan 8.240 nan 0.000 0.454 231 T N -0.619 113.901 114.554 -0.057 0.000 2.665 231 T HA 0.590 4.939 4.350 -0.001 0.000 0.303 231 T C -0.227 174.466 174.700 -0.012 0.000 1.334 231 T CA -0.088 61.997 62.100 -0.025 0.000 1.011 231 T CB 1.034 69.897 68.868 -0.007 0.000 1.573 231 T HN 0.534 nan 8.240 nan 0.000 0.492 232 G N 0.109 108.907 108.800 -0.002 0.000 2.588 232 G HA2 0.539 4.498 3.960 -0.001 0.000 0.278 232 G HA3 0.539 4.498 3.960 -0.001 0.000 0.278 232 G C -0.412 174.498 174.900 0.018 0.000 1.307 232 G CA 0.206 45.308 45.100 0.004 0.000 1.016 232 G HN 0.810 nan 8.290 nan 0.000 0.503 233 T N -1.499 113.067 114.554 0.020 0.000 2.894 233 T HA 0.305 4.655 4.350 -0.001 0.000 0.309 233 T C 1.366 176.082 174.700 0.027 0.000 1.208 233 T CA -0.712 61.406 62.100 0.031 0.000 1.016 233 T CB 1.183 70.076 68.868 0.041 0.000 1.192 233 T HN 0.250 nan 8.240 nan 0.000 0.491 234 L N 2.146 123.388 121.223 0.031 0.000 2.189 234 L HA 0.039 4.379 4.340 -0.001 0.000 0.214 234 L C 2.132 179.021 176.870 0.032 0.000 1.097 234 L CA 1.472 56.331 54.840 0.030 0.000 0.764 234 L CB -0.416 41.663 42.059 0.033 0.000 0.900 234 L HN 0.770 nan 8.230 nan 0.000 0.436 235 A N 0.666 123.507 122.820 0.035 0.000 3.074 235 A HA 0.002 4.321 4.320 -0.001 0.000 0.251 235 A C 1.417 179.018 177.584 0.027 0.000 1.695 235 A CA -0.072 51.986 52.037 0.035 0.000 1.343 235 A CB -0.694 18.329 19.000 0.039 0.000 1.078 235 A HN 0.508 nan 8.150 nan 0.000 0.644 236 D N 0.524 120.937 120.400 0.022 0.000 2.182 236 D HA -0.182 4.458 4.640 -0.001 0.000 0.201 236 D C 1.551 177.853 176.300 0.004 0.000 0.986 236 D CA 1.454 55.460 54.000 0.010 0.000 0.847 236 D CB -0.487 40.319 40.800 0.011 0.000 0.942 236 D HN 0.392 nan 8.370 nan 0.000 0.467 237 G N 0.135 108.946 108.800 0.019 0.000 2.479 237 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.220 237 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.220 237 G C 1.314 176.227 174.900 0.021 0.000 1.115 237 G CA 0.784 45.898 45.100 0.025 0.000 0.757 237 G HN 0.438 nan 8.290 nan 0.000 0.560 238 C N 0.748 120.056 119.300 0.014 0.000 2.760 238 C HA 0.253 4.713 4.460 -0.001 0.000 0.293 238 C C 0.497 175.476 174.990 -0.017 0.000 1.383 238 C CA -1.286 57.730 59.018 -0.003 0.000 1.771 238 C CB -0.570 27.176 27.740 0.011 0.000 2.353 238 C HN 0.360 nan 8.230 nan 0.000 0.578 239 D N 1.999 122.383 120.400 -0.027 0.000 2.508 239 D HA 0.194 4.834 4.640 -0.001 0.000 0.224 239 D C -0.484 175.773 176.300 -0.070 0.000 1.171 239 D CA 0.618 54.596 54.000 -0.037 0.000 1.006 239 D CB 0.181 40.958 40.800 -0.039 0.000 1.073 239 D HN 0.171 nan 8.370 nan 0.000 0.513 240 V N 2.901 122.779 119.914 -0.061 0.000 2.482 240 V HA 0.116 4.235 4.120 -0.001 0.000 0.295 240 V C 1.392 177.459 176.094 -0.045 0.000 1.026 240 V CA -0.450 61.805 62.300 -0.075 0.000 0.856 240 V CB 1.422 33.165 31.823 -0.134 0.000 1.001 240 V HN 0.469 nan 8.190 nan 0.000 0.424 241 S N 4.060 119.743 115.700 -0.029 0.000 2.436 241 S HA 0.105 4.574 4.470 -0.001 0.000 0.228 241 S C 0.835 175.431 174.600 -0.006 0.000 1.014 241 S CA 0.398 58.585 58.200 -0.022 0.000 0.950 241 S CB 0.206 63.391 63.200 -0.026 0.000 0.784 241 S HN 0.679 nan 8.310 nan 0.000 0.504 242 R N 1.588 122.092 120.500 0.006 0.000 2.533 242 R HA 0.460 4.799 4.340 -0.001 0.000 0.288 242 R C -3.175 173.137 176.300 0.019 0.000 1.039 242 R CA -1.930 54.177 56.100 0.012 0.000 0.909 242 R CB 1.873 32.194 30.300 0.034 0.000 1.195 242 R HN 0.158 nan 8.270 nan 0.000 0.438 243 P HA 0.187 nan 4.420 nan 0.000 0.276 243 P C -0.145 177.240 177.300 0.143 0.000 1.261 243 P CA -0.243 62.853 63.100 -0.007 0.000 0.800 243 P CB 0.759 32.467 31.700 0.013 0.000 1.066 244 G N 1.027 109.980 108.800 0.256 0.000 2.614 244 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.239 244 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.239 244 G C 0.974 176.018 174.900 0.240 0.000 1.240 244 G CA -0.414 44.906 45.100 0.367 0.000 0.842 244 G HN 0.473 nan 8.290 nan 0.000 0.584 245 N N 0.404 119.222 118.700 0.196 0.000 2.106 245 N HA -0.110 4.630 4.740 -0.001 0.000 0.188 245 N C 2.296 177.907 175.510 0.168 0.000 1.029 245 N CA 0.895 54.048 53.050 0.172 0.000 0.848 245 N CB -0.232 38.329 38.487 0.122 0.000 1.007 245 N HN 0.307 nan 8.380 nan 0.000 0.423 246 L N 0.967 122.273 121.223 0.138 0.000 2.056 246 L HA -0.079 4.261 4.340 -0.001 0.000 0.207 246 L C 2.652 179.579 176.870 0.095 0.000 1.078 246 L CA 1.496 56.396 54.840 0.099 0.000 0.749 246 L CB -1.460 40.649 42.059 0.084 0.000 0.901 246 L HN 0.309 nan 8.230 nan 0.000 0.433 247 T N -3.523 111.113 114.554 0.135 0.000 2.777 247 T HA -0.288 4.062 4.350 -0.001 0.000 0.266 247 T C 1.962 176.716 174.700 0.090 0.000 1.040 247 T CA 1.339 63.502 62.100 0.104 0.000 1.141 247 T CB -0.950 67.992 68.868 0.124 0.000 0.868 247 T HN 0.277 nan 8.240 nan 0.000 0.444 248 Y N 2.250 122.577 120.300 0.044 0.000 2.165 248 Y HA -0.085 4.465 4.550 -0.001 0.000 0.286 248 Y C 2.543 178.471 175.900 0.046 0.000 1.155 248 Y CA 1.749 59.874 58.100 0.040 0.000 1.164 248 Y CB -0.559 37.926 38.460 0.042 0.000 0.978 248 Y HN 0.380 nan 8.280 nan 0.000 0.513 249 E N 0.092 120.205 120.200 -0.144 0.000 2.070 249 E HA -0.254 4.096 4.350 -0.001 0.000 0.197 249 E C 2.135 178.616 176.600 -0.199 0.000 1.004 249 E CA 2.134 58.416 56.400 -0.197 0.000 0.805 249 E CB -0.373 29.308 29.700 -0.032 0.000 0.744 249 E HN 0.642 nan 8.360 nan 0.000 0.451 250 I N 0.035 120.539 120.570 -0.110 0.000 2.202 250 I HA -0.233 3.937 4.170 -0.001 0.000 0.242 250 I C 2.403 178.465 176.117 -0.092 0.000 1.091 250 I CA 0.554 61.807 61.300 -0.078 0.000 1.368 250 I CB -0.126 37.853 38.000 -0.035 0.000 1.058 250 I HN 0.047 nan 8.210 nan 0.000 0.410 251 V N 0.983 120.837 119.914 -0.100 0.000 2.343 251 V HA -0.310 3.810 4.120 -0.001 0.000 0.247 251 V C 2.645 178.728 176.094 -0.018 0.000 1.051 251 V CA 2.060 64.326 62.300 -0.058 0.000 1.036 251 V CB -0.811 30.998 31.823 -0.024 0.000 0.654 251 V HN 0.434 nan 8.190 nan 0.000 0.451 252 R N -0.111 120.252 120.500 -0.227 0.000 2.117 252 R HA -0.213 4.126 4.340 -0.001 0.000 0.243 252 R C 2.141 178.382 176.300 -0.099 0.000 1.143 252 R CA 1.900 57.855 56.100 -0.241 0.000 0.968 252 R CB -0.069 29.855 30.300 -0.627 0.000 0.863 252 R HN 0.516 nan 8.270 nan 0.000 0.444 253 E N -0.164 119.978 120.200 -0.096 0.000 2.166 253 E HA -0.018 4.332 4.350 -0.001 0.000 0.192 253 E C 1.933 178.524 176.600 -0.015 0.000 0.967 253 E CA 0.734 57.102 56.400 -0.054 0.000 0.840 253 E CB 0.245 29.908 29.700 -0.062 0.000 0.795 253 E HN 0.415 nan 8.360 nan 0.000 0.470 254 L N 0.189 121.407 121.223 -0.008 0.000 2.537 254 L HA 0.172 4.512 4.340 -0.001 0.000 0.224 254 L C 0.652 177.527 176.870 0.009 0.000 1.065 254 L CA 0.022 54.859 54.840 -0.005 0.000 0.860 254 L CB 0.667 42.711 42.059 -0.024 0.000 1.086 254 L HN -0.192 nan 8.230 nan 0.000 0.482 255 V N 1.412 121.344 119.914 0.030 0.000 2.555 255 V HA -0.012 4.108 4.120 -0.001 0.000 0.286 255 V C 0.858 176.999 176.094 0.078 0.000 1.044 255 V CA 0.071 62.367 62.300 -0.006 0.000 1.026 255 V CB 1.355 33.111 31.823 -0.112 0.000 0.981 255 V HN 0.231 nan 8.190 nan 0.000 0.480 256 D N 2.113 122.522 120.400 0.015 0.000 2.194 256 D HA 0.035 4.675 4.640 -0.001 0.000 0.204 256 D C 0.334 176.705 176.300 0.118 0.000 0.964 256 D CA 1.106 55.144 54.000 0.063 0.000 0.846 256 D CB 0.569 41.365 40.800 -0.005 0.000 0.962 256 D HN 0.646 nan 8.370 nan 0.000 0.490 257 D N -1.151 119.239 120.400 -0.016 0.000 2.710 257 D HA 0.357 4.997 4.640 -0.001 0.000 0.276 257 D C -1.581 174.552 176.300 -0.278 0.000 1.267 257 D CA -0.531 53.462 54.000 -0.011 0.000 0.772 257 D CB 1.730 42.566 40.800 0.059 0.000 1.299 257 D HN -0.213 nan 8.370 nan 0.000 0.421 258 I N 1.434 121.865 120.570 -0.233 0.000 2.534 258 I HA 0.420 4.589 4.170 -0.001 0.000 0.288 258 I C -0.048 176.072 176.117 0.005 0.000 1.077 258 I CA -1.107 60.053 61.300 -0.232 0.000 1.051 258 I CB 1.918 39.643 38.000 -0.458 0.000 1.234 258 I HN 0.221 nan 8.210 nan 0.000 0.425 259 V N 4.642 124.540 119.914 -0.026 0.000 2.881 259 V HA 0.677 4.796 4.120 -0.001 0.000 0.316 259 V C -0.589 175.490 176.094 -0.025 0.000 1.070 259 V CA -0.786 61.520 62.300 0.011 0.000 0.976 259 V CB 2.085 33.913 31.823 0.008 0.000 1.038 259 V HN 0.549 nan 8.190 nan 0.000 0.446 260 L N 3.300 124.505 121.223 -0.030 0.000 2.334 260 L HA 0.850 5.190 4.340 -0.001 0.000 0.276 260 L C -0.326 176.536 176.870 -0.014 0.000 1.014 260 L CA -0.930 53.874 54.840 -0.060 0.000 0.815 260 L CB 1.891 43.865 42.059 -0.142 0.000 1.268 260 L HN 0.800 nan 8.230 nan 0.000 0.428 261 V N -0.937 118.981 119.914 0.007 0.000 2.864 261 V HA 0.737 4.856 4.120 -0.001 0.000 0.314 261 V C 0.120 176.240 176.094 0.042 0.000 1.073 261 V CA -0.681 61.635 62.300 0.027 0.000 0.956 261 V CB 1.641 33.485 31.823 0.035 0.000 1.023 261 V HN 0.854 nan 8.190 nan 0.000 0.435 262 S N 1.323 117.050 115.700 0.044 0.000 2.669 262 S HA 0.385 4.855 4.470 -0.001 0.000 0.270 262 S C 0.749 175.380 174.600 0.051 0.000 1.225 262 S CA -0.258 57.972 58.200 0.050 0.000 0.991 262 S CB 1.156 64.382 63.200 0.044 0.000 0.987 262 S HN 0.805 nan 8.310 nan 0.000 0.552 263 E N 1.027 121.257 120.200 0.051 0.000 2.110 263 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 263 E C 1.427 178.052 176.600 0.042 0.000 0.988 263 E CA 1.302 57.730 56.400 0.046 0.000 0.804 263 E CB -0.486 29.239 29.700 0.042 0.000 0.745 263 E HN 0.685 nan 8.360 nan 0.000 0.458 264 D N 0.809 121.232 120.400 0.040 0.000 2.117 264 D HA -0.135 4.505 4.640 -0.001 0.000 0.197 264 D C 1.787 178.113 176.300 0.044 0.000 0.987 264 D CA 0.830 54.852 54.000 0.037 0.000 0.829 264 D CB -0.016 40.804 40.800 0.033 0.000 0.961 264 D HN 0.352 nan 8.370 nan 0.000 0.460 265 E N 0.312 120.541 120.200 0.048 0.000 2.106 265 E HA -0.105 4.245 4.350 -0.001 0.000 0.192 265 E C 2.336 178.977 176.600 0.068 0.000 0.984 265 E CA 0.403 56.838 56.400 0.058 0.000 0.806 265 E CB 0.056 29.789 29.700 0.055 0.000 0.750 265 E HN 0.311 nan 8.360 nan 0.000 0.458 266 I N 0.741 121.347 120.570 0.060 0.000 2.202 266 I HA -0.271 3.898 4.170 -0.001 0.000 0.242 266 I C 2.711 178.865 176.117 0.062 0.000 1.091 266 I CA 1.022 62.359 61.300 0.062 0.000 1.368 266 I CB -0.245 37.786 38.000 0.053 0.000 1.058 266 I HN 0.023 nan 8.210 nan 0.000 0.410 267 R N 1.300 121.831 120.500 0.051 0.000 2.094 267 R HA -0.222 4.117 4.340 -0.001 0.000 0.239 267 R C 2.165 178.494 176.300 0.049 0.000 1.137 267 R CA 2.187 58.313 56.100 0.044 0.000 0.943 267 R CB -0.253 30.067 30.300 0.034 0.000 0.850 267 R HN 0.326 nan 8.270 nan 0.000 0.433 268 N N 0.211 118.944 118.700 0.054 0.000 2.104 268 N HA -0.181 4.559 4.740 -0.001 0.000 0.190 268 N C 1.776 177.337 175.510 0.085 0.000 1.024 268 N CA 1.730 54.814 53.050 0.056 0.000 0.853 268 N CB -0.588 37.935 38.487 0.061 0.000 1.008 268 N HN 0.225 nan 8.380 nan 0.000 0.424 269 S N 0.440 116.215 115.700 0.124 0.000 2.356 269 S HA -0.026 4.444 4.470 -0.001 0.000 0.223 269 S C 1.961 176.667 174.600 0.177 0.000 1.032 269 S CA 0.896 59.220 58.200 0.206 0.000 1.005 269 S CB -0.096 63.218 63.200 0.190 0.000 0.867 269 S HN 0.207 nan 8.310 nan 0.000 0.449 270 M N 0.571 120.235 119.600 0.107 0.000 2.108 270 M HA -0.100 4.380 4.480 -0.001 0.000 0.261 270 M C 2.090 178.423 176.300 0.055 0.000 1.066 270 M CA 1.681 57.027 55.300 0.077 0.000 1.107 270 M CB -0.622 32.009 32.600 0.052 0.000 1.356 270 M HN 0.367 nan 8.290 nan 0.000 0.406 271 I N 0.034 120.625 120.570 0.034 0.000 2.179 271 I HA -0.265 3.904 4.170 -0.001 0.000 0.242 271 I C 2.741 178.828 176.117 -0.049 0.000 1.088 271 I CA 1.276 62.571 61.300 -0.008 0.000 1.357 271 I CB -0.615 37.375 38.000 -0.016 0.000 1.051 271 I HN 0.269 nan 8.210 nan 0.000 0.409 272 A N 0.880 123.672 122.820 -0.047 0.000 1.877 272 A HA -0.165 4.154 4.320 -0.001 0.000 0.216 272 A C 2.306 179.864 177.584 -0.043 0.000 1.186 272 A CA 1.453 53.369 52.037 -0.201 0.000 0.620 272 A CB -0.869 18.021 19.000 -0.183 0.000 0.822 272 A HN 0.360 nan 8.150 nan 0.000 0.443 273 L N -1.015 120.311 121.223 0.171 0.000 2.017 273 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 273 L C 2.537 179.452 176.870 0.075 0.000 1.073 273 L CA 1.620 56.584 54.840 0.207 0.000 0.745 273 L CB -0.314 41.854 42.059 0.181 0.000 0.894 273 L HN 0.533 nan 8.230 nan 0.000 0.432 274 I N -1.105 119.481 120.570 0.026 0.000 2.277 274 I HA -0.274 3.896 4.170 -0.001 0.000 0.243 274 I C 2.534 178.632 176.117 -0.033 0.000 1.094 274 I CA 1.310 62.607 61.300 -0.006 0.000 1.393 274 I CB 0.067 38.062 38.000 -0.009 0.000 1.078 274 I HN 0.313 nan 8.210 nan 0.000 0.417 275 Q N 0.057 119.818 119.800 -0.065 0.000 2.062 275 Q HA -0.061 4.279 4.340 -0.001 0.000 0.196 275 Q C 1.891 177.818 176.000 -0.122 0.000 0.967 275 Q CA 0.912 56.660 55.803 -0.093 0.000 0.832 275 Q CB 0.030 28.698 28.738 -0.117 0.000 0.899 275 Q HN 0.396 nan 8.270 nan 0.000 0.442 276 R N -0.279 120.100 120.500 -0.202 0.000 2.312 276 R HA 0.138 4.477 4.340 -0.001 0.000 0.205 276 R C 0.413 176.678 176.300 -0.059 0.000 0.904 276 R CA 0.446 56.397 56.100 -0.248 0.000 1.052 276 R CB 0.107 29.953 30.300 -0.758 0.000 1.014 276 R HN 0.237 nan 8.270 nan 0.000 0.503 277 N N 0.016 118.727 118.700 0.018 0.000 2.143 277 N HA 0.018 4.758 4.740 -0.001 0.000 0.222 277 N C -0.561 174.984 175.510 0.058 0.000 1.264 277 N CA -0.083 53.032 53.050 0.108 0.000 0.897 277 N CB 0.518 39.148 38.487 0.239 0.000 1.092 277 N HN -0.238 nan 8.380 nan 0.000 0.516 278 K N -0.166 120.240 120.400 0.011 0.000 3.071 278 K HA -0.120 4.199 4.320 -0.001 0.000 0.265 278 K C -1.286 175.282 176.600 -0.053 0.000 1.060 278 K CA 0.360 56.635 56.287 -0.019 0.000 0.767 278 K CB -2.380 30.111 32.500 -0.014 0.000 1.241 278 K HN 0.056 nan 8.250 nan 0.000 0.486 279 V N 1.418 121.304 119.914 -0.047 0.000 2.444 279 V HA 0.415 4.534 4.120 -0.001 0.000 0.294 279 V C 0.661 176.720 176.094 -0.058 0.000 1.022 279 V CA -0.806 61.429 62.300 -0.108 0.000 0.850 279 V CB 1.878 33.651 31.823 -0.084 0.000 0.992 279 V HN 0.180 nan 8.190 nan 0.000 0.426 280 I N 4.262 124.786 120.570 -0.077 0.000 2.396 280 I HA 0.357 4.527 4.170 -0.001 0.000 0.289 280 I C 0.448 176.553 176.117 -0.020 0.000 1.056 280 I CA 0.559 61.836 61.300 -0.038 0.000 1.365 280 I CB 1.286 39.263 38.000 -0.039 0.000 1.407 280 I HN 0.598 nan 8.210 nan 0.000 0.509 281 T N 5.807 120.366 114.554 0.008 0.000 2.876 281 T HA 0.337 4.687 4.350 -0.001 0.000 0.289 281 T C -0.402 174.317 174.700 0.031 0.000 1.014 281 T CA -0.742 61.374 62.100 0.028 0.000 0.986 281 T CB 1.154 70.051 68.868 0.048 0.000 1.021 281 T HN 0.722 nan 8.240 nan 0.000 0.458 282 E N 2.430 122.652 120.200 0.036 0.000 2.342 282 E HA 0.471 4.821 4.350 -0.001 0.000 0.257 282 E C 1.412 178.038 176.600 0.043 0.000 1.150 282 E CA -0.476 55.945 56.400 0.036 0.000 0.926 282 E CB 0.333 30.054 29.700 0.035 0.000 1.074 282 E HN 0.647 nan 8.360 nan 0.000 0.449 283 G N 0.821 109.644 108.800 0.040 0.000 2.469 283 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.219 283 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.219 283 G C 1.512 176.441 174.900 0.048 0.000 1.150 283 G CA 1.085 46.211 45.100 0.043 0.000 0.763 283 G HN 0.646 nan 8.290 nan 0.000 0.561 284 A N 0.696 123.546 122.820 0.051 0.000 1.972 284 A HA 0.189 4.509 4.320 -0.001 0.000 0.219 284 A C 2.656 180.281 177.584 0.068 0.000 1.169 284 A CA 1.940 54.013 52.037 0.059 0.000 0.635 284 A CB -0.862 18.180 19.000 0.071 0.000 0.810 284 A HN 0.568 nan 8.150 nan 0.000 0.446 285 G N -1.101 107.743 108.800 0.073 0.000 2.509 285 G HA2 0.148 4.107 3.960 -0.001 0.000 0.218 285 G HA3 0.148 4.107 3.960 -0.001 0.000 0.218 285 G C 1.297 176.230 174.900 0.056 0.000 1.124 285 G CA 1.014 46.160 45.100 0.077 0.000 0.776 285 G HN 0.785 nan 8.290 nan 0.000 0.547 286 A N -0.178 122.674 122.820 0.053 0.000 2.267 286 A HA 0.468 4.788 4.320 -0.001 0.000 0.213 286 A C 2.136 179.748 177.584 0.047 0.000 1.192 286 A CA -0.120 51.949 52.037 0.054 0.000 0.851 286 A CB -0.046 18.997 19.000 0.072 0.000 0.881 286 A HN 0.302 nan 8.150 nan 0.000 0.494 287 L N -0.550 120.695 121.223 0.037 0.000 1.989 287 L HA -0.249 4.091 4.340 -0.001 0.000 0.211 287 L C 3.101 179.980 176.870 0.015 0.000 1.071 287 L CA 1.470 56.327 54.840 0.028 0.000 0.749 287 L CB -0.469 41.602 42.059 0.019 0.000 0.890 287 L HN 0.452 nan 8.230 nan 0.000 0.431 288 A N -1.161 121.654 122.820 -0.008 0.000 1.902 288 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 288 A C 2.355 179.926 177.584 -0.022 0.000 1.181 288 A CA 1.932 53.952 52.037 -0.029 0.000 0.623 288 A CB -1.209 17.758 19.000 -0.054 0.000 0.818 288 A HN 0.569 nan 8.150 nan 0.000 0.443 289 C N -1.124 118.151 119.300 -0.041 0.000 2.435 289 C HA 0.122 4.581 4.460 -0.001 0.000 0.279 289 C C 3.284 178.374 174.990 0.166 0.000 1.321 289 C CA 0.509 59.513 59.018 -0.024 0.000 1.752 289 C CB -1.323 26.300 27.740 -0.195 0.000 1.959 289 C HN 0.703 nan 8.230 nan 0.000 0.500 290 A N 0.730 123.623 122.820 0.121 0.000 1.908 290 A HA -0.022 4.298 4.320 -0.001 0.000 0.218 290 A C 2.380 180.023 177.584 0.097 0.000 1.181 290 A CA 2.188 54.297 52.037 0.120 0.000 0.627 290 A CB -0.921 18.129 19.000 0.083 0.000 0.818 290 A HN 0.571 nan 8.150 nan 0.000 0.445 291 A N -0.266 122.594 122.820 0.065 0.000 1.902 291 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 291 A C 2.181 179.808 177.584 0.071 0.000 1.181 291 A CA 1.510 53.577 52.037 0.050 0.000 0.623 291 A CB -0.638 18.373 19.000 0.020 0.000 0.818 291 A HN 0.486 nan 8.150 nan 0.000 0.443 292 L N -0.732 120.547 121.223 0.093 0.000 2.012 292 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 292 L C 2.460 179.412 176.870 0.138 0.000 1.073 292 L CA 1.317 56.231 54.840 0.124 0.000 0.748 292 L CB -0.567 41.593 42.059 0.169 0.000 0.891 292 L HN 0.370 nan 8.230 nan 0.000 0.431 293 L N -0.526 120.802 121.223 0.175 0.000 2.376 293 L HA -0.097 4.242 4.340 -0.001 0.000 0.219 293 L C 2.738 179.652 176.870 0.073 0.000 1.133 293 L CA 0.950 55.863 54.840 0.121 0.000 0.816 293 L CB -0.476 41.673 42.059 0.150 0.000 0.933 293 L HN 0.374 nan 8.230 nan 0.000 0.449 294 S N -0.558 115.186 115.700 0.073 0.000 2.453 294 S HA -0.004 4.465 4.470 -0.001 0.000 0.231 294 S C 1.742 176.365 174.600 0.038 0.000 1.005 294 S CA 0.807 59.037 58.200 0.051 0.000 0.949 294 S CB 0.113 63.342 63.200 0.048 0.000 0.774 294 S HN 0.548 nan 8.310 nan 0.000 0.510 295 G N 1.399 110.223 108.800 0.040 0.000 2.241 295 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.244 295 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.244 295 G C 0.826 175.747 174.900 0.035 0.000 0.998 295 G CA 0.363 45.480 45.100 0.030 0.000 0.621 295 G HN 0.551 nan 8.290 nan 0.000 0.519 296 K N -0.053 120.372 120.400 0.042 0.000 2.442 296 K HA 0.277 4.596 4.320 -0.001 0.000 0.198 296 K C 1.738 178.387 176.600 0.082 0.000 1.042 296 K CA 0.925 57.240 56.287 0.048 0.000 0.958 296 K CB -0.078 32.446 32.500 0.039 0.000 0.766 296 K HN 0.490 nan 8.250 nan 0.000 0.474 297 L N 0.104 121.383 121.223 0.093 0.000 2.857 297 L HA 0.088 4.428 4.340 -0.001 0.000 0.249 297 L C 0.582 177.530 176.870 0.130 0.000 1.172 297 L CA -0.262 54.675 54.840 0.161 0.000 0.980 297 L CB 0.261 42.391 42.059 0.118 0.000 1.299 297 L HN -0.016 nan 8.230 nan 0.000 0.535 298 D N 0.778 121.215 120.400 0.063 0.000 2.133 298 D HA -0.196 4.444 4.640 -0.001 0.000 0.195 298 D C 2.329 178.628 176.300 -0.000 0.000 0.997 298 D CA 1.978 55.996 54.000 0.029 0.000 0.840 298 D CB 0.026 40.832 40.800 0.009 0.000 0.947 298 D HN 0.335 nan 8.370 nan 0.000 0.452 299 S N -0.248 115.418 115.700 -0.057 0.000 2.400 299 S HA -0.200 4.270 4.470 -0.001 0.000 0.232 299 S C 1.762 176.253 174.600 -0.182 0.000 1.025 299 S CA 0.970 59.081 58.200 -0.147 0.000 0.993 299 S CB -0.516 62.544 63.200 -0.234 0.000 0.808 299 S HN 0.392 nan 8.310 nan 0.000 0.478 300 H N 1.458 120.534 119.070 0.011 0.000 2.448 300 H HA 0.231 4.787 4.556 -0.000 0.000 0.292 300 H C 2.255 177.593 175.328 0.016 0.000 1.035 300 H CA 1.524 57.580 56.048 0.013 0.000 1.349 300 H CB -0.045 29.725 29.762 0.012 0.000 1.425 300 H HN 0.681 nan 8.280 nan 0.000 0.539 301 I N -1.157 119.491 120.570 0.130 0.000 3.708 301 I HA 0.132 4.302 4.170 -0.001 0.000 0.302 301 I C 0.314 176.465 176.117 0.056 0.000 1.255 301 I CA 0.002 61.357 61.300 0.092 0.000 1.362 301 I CB 0.065 38.116 38.000 0.085 0.000 1.100 301 I HN -0.136 nan 8.210 nan 0.000 0.434 302 Q N 3.237 123.058 119.800 0.036 0.000 2.311 302 Q HA 0.101 4.441 4.340 -0.001 0.000 0.272 302 Q C -0.195 175.817 176.000 0.020 0.000 1.012 302 Q CA 0.115 55.929 55.803 0.018 0.000 0.891 302 Q CB 0.279 29.019 28.738 0.003 0.000 1.201 302 Q HN 0.395 nan 8.270 nan 0.000 0.391 303 N N 1.349 120.060 118.700 0.018 0.000 2.741 303 N HA -0.192 4.548 4.740 -0.001 0.000 0.250 303 N C -0.810 174.721 175.510 0.034 0.000 1.115 303 N CA 1.186 54.248 53.050 0.020 0.000 0.724 303 N CB -0.543 37.951 38.487 0.012 0.000 1.090 303 N HN 0.545 nan 8.380 nan 0.000 0.558 304 R N -0.125 120.404 120.500 0.048 0.000 2.885 304 R HA 0.501 4.840 4.340 -0.001 0.000 0.260 304 R C -0.369 175.989 176.300 0.097 0.000 1.107 304 R CA -0.667 55.472 56.100 0.065 0.000 0.978 304 R CB 1.465 31.804 30.300 0.065 0.000 1.227 304 R HN -0.076 nan 8.270 nan 0.000 0.473 305 K N 0.604 121.074 120.400 0.116 0.000 2.307 305 K HA 0.431 4.750 4.320 -0.001 0.000 0.263 305 K C -1.165 175.529 176.600 0.157 0.000 0.973 305 K CA -0.376 56.029 56.287 0.196 0.000 0.846 305 K CB 2.107 34.708 32.500 0.169 0.000 1.100 305 K HN 0.430 nan 8.250 nan 0.000 0.438 306 T N 1.587 116.271 114.554 0.218 0.000 2.848 306 T HA 0.295 4.645 4.350 -0.001 0.000 0.285 306 T C -0.608 174.199 174.700 0.179 0.000 0.995 306 T CA -0.641 61.539 62.100 0.135 0.000 0.970 306 T CB 1.690 70.609 68.868 0.085 0.000 0.976 306 T HN 0.121 nan 8.240 nan 0.000 0.441 307 V N 2.735 122.693 119.914 0.074 0.000 2.427 307 V HA 0.633 4.752 4.120 -0.001 0.000 0.286 307 V C 0.194 176.277 176.094 -0.020 0.000 1.034 307 V CA -0.563 61.761 62.300 0.041 0.000 0.893 307 V CB 1.742 33.548 31.823 -0.028 0.000 0.982 307 V HN 0.907 nan 8.190 nan 0.000 0.452 308 S N 5.675 121.345 115.700 -0.050 0.000 2.449 308 S HA 0.571 5.040 4.470 -0.001 0.000 0.310 308 S C -0.514 174.035 174.600 -0.085 0.000 1.096 308 S CA -0.752 57.395 58.200 -0.088 0.000 1.095 308 S CB 0.507 63.614 63.200 -0.155 0.000 1.007 308 S HN 0.466 nan 8.310 nan 0.000 0.474 309 I N 5.861 126.389 120.570 -0.070 0.000 2.436 309 I HA 0.194 4.364 4.170 -0.001 0.000 0.289 309 I C 0.100 176.214 176.117 -0.005 0.000 1.083 309 I CA -0.457 60.815 61.300 -0.047 0.000 1.372 309 I CB 0.348 38.303 38.000 -0.075 0.000 1.408 309 I HN 0.559 nan 8.210 nan 0.000 0.516 310 I N 6.864 127.463 120.570 0.049 0.000 2.243 310 I HA 0.038 4.207 4.170 -0.001 0.000 0.297 310 I C 1.672 177.875 176.117 0.145 0.000 1.161 310 I CA 0.147 61.514 61.300 0.111 0.000 1.298 310 I CB -0.262 37.869 38.000 0.219 0.000 1.475 310 I HN 0.581 nan 8.210 nan 0.000 0.561 311 S N 3.223 119.010 115.700 0.144 0.000 2.428 311 S HA 0.138 4.607 4.470 -0.001 0.000 0.230 311 S C 0.959 175.730 174.600 0.285 0.000 1.014 311 S CA 0.344 58.705 58.200 0.268 0.000 0.957 311 S CB 0.201 63.578 63.200 0.296 0.000 0.784 311 S HN 0.660 nan 8.310 nan 0.000 0.499 312 G N -1.455 107.442 108.800 0.163 0.000 2.673 312 G HA2 0.520 4.480 3.960 -0.001 0.000 0.292 312 G HA3 0.520 4.480 3.960 -0.001 0.000 0.292 312 G C -0.259 174.680 174.900 0.065 0.000 1.450 312 G CA -0.270 44.888 45.100 0.097 0.000 0.837 312 G HN 0.445 nan 8.290 nan 0.000 0.505 313 G N -0.295 108.529 108.800 0.040 0.000 4.110 313 G HA2 0.199 4.159 3.960 -0.001 0.000 0.292 313 G HA3 0.199 4.159 3.960 -0.001 0.000 0.292 313 G C -0.110 174.801 174.900 0.018 0.000 1.020 313 G CA -0.337 44.777 45.100 0.023 0.000 0.808 313 G HN 0.371 nan 8.290 nan 0.000 0.474 314 N N 1.637 120.350 118.700 0.022 0.000 2.807 314 N HA 0.347 5.087 4.740 -0.001 0.000 0.259 314 N C -1.008 174.513 175.510 0.020 0.000 1.149 314 N CA 0.112 53.175 53.050 0.022 0.000 1.042 314 N CB 1.095 39.597 38.487 0.025 0.000 1.367 314 N HN 0.416 nan 8.380 nan 0.000 0.516 315 I N 0.041 120.620 120.570 0.015 0.000 2.692 315 I HA 0.225 4.395 4.170 -0.001 0.000 0.293 315 I C -1.127 174.994 176.117 0.008 0.000 1.200 315 I CA -0.819 60.489 61.300 0.013 0.000 1.036 315 I CB 1.970 39.979 38.000 0.015 0.000 1.258 315 I HN 0.006 nan 8.210 nan 0.000 0.421 316 D N 6.788 127.192 120.400 0.007 0.000 2.414 316 D HA 0.158 4.798 4.640 -0.001 0.000 0.242 316 D C 1.196 177.496 176.300 0.001 0.000 1.129 316 D CA 0.006 54.008 54.000 0.003 0.000 0.885 316 D CB 1.695 42.497 40.800 0.003 0.000 1.198 316 D HN 0.501 nan 8.370 nan 0.000 0.437 317 L N 1.434 122.656 121.223 -0.003 0.000 2.131 317 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 317 L C 2.461 179.330 176.870 -0.002 0.000 1.092 317 L CA 1.115 55.952 54.840 -0.004 0.000 0.759 317 L CB -0.367 41.687 42.059 -0.007 0.000 0.903 317 L HN 0.407 nan 8.230 nan 0.000 0.435 318 S N -0.099 115.600 115.700 -0.001 0.000 2.370 318 S HA -0.290 4.179 4.470 -0.001 0.000 0.226 318 S C 2.042 176.643 174.600 0.002 0.000 1.033 318 S CA 1.326 59.526 58.200 -0.000 0.000 1.011 318 S CB -0.398 62.802 63.200 0.000 0.000 0.852 318 S HN 0.296 nan 8.310 nan 0.000 0.457 319 R N 1.258 121.760 120.500 0.004 0.000 2.092 319 R HA 0.113 4.452 4.340 -0.001 0.000 0.231 319 R C 2.111 178.415 176.300 0.007 0.000 1.119 319 R CA 1.390 57.494 56.100 0.007 0.000 0.970 319 R CB -1.166 29.140 30.300 0.010 0.000 0.864 319 R HN 0.365 nan 8.270 nan 0.000 0.440 320 V N -0.007 119.911 119.914 0.005 0.000 2.295 320 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 320 V C 2.122 178.217 176.094 0.003 0.000 1.049 320 V CA 2.242 64.545 62.300 0.005 0.000 1.024 320 V CB -0.548 31.275 31.823 0.001 0.000 0.648 320 V HN 0.371 nan 8.190 nan 0.000 0.447 321 S N -0.924 114.776 115.700 0.000 0.000 2.368 321 S HA -0.310 4.159 4.470 -0.001 0.000 0.225 321 S C 1.990 176.591 174.600 0.001 0.000 1.030 321 S CA 1.900 60.099 58.200 -0.001 0.000 0.999 321 S CB -0.344 62.855 63.200 -0.003 0.000 0.844 321 S HN 0.672 nan 8.310 nan 0.000 0.459 322 Q N 0.483 120.285 119.800 0.003 0.000 2.061 322 Q HA -0.100 4.240 4.340 -0.001 0.000 0.204 322 Q C 2.029 178.033 176.000 0.007 0.000 0.984 322 Q CA 1.484 57.290 55.803 0.005 0.000 0.846 322 Q CB -0.198 28.544 28.738 0.006 0.000 0.902 322 Q HN 0.537 nan 8.270 nan 0.000 0.421 323 I N -0.217 120.358 120.570 0.009 0.000 2.286 323 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 323 I C 2.189 178.311 176.117 0.009 0.000 1.104 323 I CA 1.256 62.563 61.300 0.012 0.000 1.397 323 I CB -0.312 37.698 38.000 0.016 0.000 1.072 323 I HN 0.232 nan 8.210 nan 0.000 0.417 324 T N 0.464 115.021 114.554 0.005 0.000 2.684 324 T HA -0.014 4.335 4.350 -0.001 0.000 0.267 324 T C 1.167 175.867 174.700 -0.001 0.000 1.036 324 T CA 1.104 63.204 62.100 0.000 0.000 1.148 324 T CB -0.757 68.107 68.868 -0.005 0.000 0.863 324 T HN 0.655 nan 8.240 nan 0.000 0.436 325 G N 0.000 108.800 108.800 0.000 0.000 5.446 325 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 325 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 325 G CA 0.000 45.100 45.100 0.000 0.000 0.502 325 G HN 0.000 nan 8.290 nan 0.000 0.925