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 3lcl_1_A DATA FIRST_RESID 4 DATA SEQUENCE NLRGVMAALL TPFDQQQALD KASLRRLVQF NIQQGIDGLY VGGSTGEAFV DATA SEQUENCE QSLSEREQVL EIVAEEAKGK IKLIAHVGCV STAESQQLAA SAKRYGFDAV DATA SEQUENCE SAVTPFYYPF SFEEHCDHYR AIIDSADGLP MVVYNIPALS GVKLTLDQIN DATA SEQUENCE TLVTLPGVGA LKQTSGDLYQ MEQIRREHPD LVLYNGYDEI FASGLLAGAD DATA SEQUENCE GGIGSTYNIM GWRYQGIVKA LKEGDIQTAQ KLQTECNKVI DLLIKTGIFR DATA SEQUENCE GLKTVLHYMD VISVPLCRKP FGPVDEKYLP ELKALAQQLM QER 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 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.551 175.510 0.069 0.000 1.280 4 N CA 0.000 53.076 53.050 0.044 0.000 0.885 4 N CB 0.000 38.509 38.487 0.036 0.000 1.341 5 L N 2.033 123.303 121.223 0.079 0.000 2.607 5 L HA 0.311 4.654 4.340 0.005 0.000 0.228 5 L C 0.916 177.884 176.870 0.164 0.000 1.123 5 L CA -0.038 54.891 54.840 0.147 0.000 0.890 5 L CB 0.023 42.192 42.059 0.182 0.000 1.103 5 L HN 0.206 nan 8.230 nan 0.000 0.468 6 R N 1.058 121.597 120.500 0.064 0.000 2.537 6 R HA 0.478 4.821 4.340 0.005 0.000 0.280 6 R C 0.333 176.714 176.300 0.135 0.000 1.058 6 R CA 0.510 56.633 56.100 0.037 0.000 1.057 6 R CB 0.572 30.870 30.300 -0.003 0.000 0.973 6 R HN 0.190 nan 8.270 nan 0.000 0.438 7 G N 0.352 109.274 108.800 0.202 0.000 2.343 7 G HA2 0.106 4.069 3.960 0.005 0.000 0.289 7 G HA3 0.106 4.069 3.960 0.005 0.000 0.289 7 G C -1.736 173.341 174.900 0.294 0.000 1.295 7 G CA -0.974 44.256 45.100 0.216 0.000 0.869 7 G HN 0.359 nan 8.290 nan 0.000 0.522 8 V N 1.280 121.328 119.914 0.225 0.000 2.328 8 V HA 0.660 4.783 4.120 0.005 0.000 0.278 8 V C 0.256 176.477 176.094 0.212 0.000 1.021 8 V CA -0.012 62.420 62.300 0.221 0.000 0.838 8 V CB 0.787 32.639 31.823 0.048 0.000 0.999 8 V HN 0.614 nan 8.190 nan 0.000 0.447 9 M N 3.993 123.745 119.600 0.255 0.000 2.395 9 M HA 0.701 5.184 4.480 0.005 0.000 0.307 9 M C -0.043 176.300 176.300 0.072 0.000 1.091 9 M CA -0.491 54.889 55.300 0.134 0.000 0.919 9 M CB 2.266 34.873 32.600 0.011 0.000 1.662 9 M HN 0.591 nan 8.290 nan 0.000 0.440 10 A N 2.118 124.988 122.820 0.084 0.000 2.401 10 A HA 0.721 5.044 4.320 0.005 0.000 0.259 10 A C 0.142 177.653 177.584 -0.122 0.000 1.103 10 A CA -0.549 51.456 52.037 -0.052 0.000 0.789 10 A CB 0.292 19.333 19.000 0.069 0.000 1.035 10 A HN 0.905 nan 8.150 nan 0.000 0.491 11 A N 2.691 125.370 122.820 -0.235 0.000 2.376 11 A HA 0.489 4.812 4.320 0.005 0.000 0.298 11 A C 0.014 177.541 177.584 -0.096 0.000 1.271 11 A CA -0.345 51.620 52.037 -0.120 0.000 0.926 11 A CB -0.431 18.459 19.000 -0.184 0.000 1.141 11 A HN 1.022 nan 8.150 nan 0.000 0.539 12 L N 3.224 124.411 121.223 -0.060 0.000 2.453 12 L HA 0.285 4.629 4.340 0.005 0.000 0.272 12 L C -0.014 176.762 176.870 -0.156 0.000 1.182 12 L CA 0.493 55.285 54.840 -0.081 0.000 0.858 12 L CB 0.324 42.351 42.059 -0.054 0.000 1.120 12 L HN 0.628 nan 8.230 nan 0.000 0.474 13 L N 3.537 124.659 121.223 -0.168 0.000 2.421 13 L HA 0.424 4.767 4.340 0.005 0.000 0.263 13 L C 0.254 176.956 176.870 -0.281 0.000 1.122 13 L CA -0.402 54.284 54.840 -0.256 0.000 0.804 13 L CB 1.109 43.042 42.059 -0.209 0.000 1.150 13 L HN 0.542 nan 8.230 nan 0.000 0.457 14 T N 2.226 116.536 114.554 -0.406 0.000 2.821 14 T HA 0.338 4.691 4.350 0.005 0.000 0.307 14 T C -2.482 171.695 174.700 -0.872 0.000 1.034 14 T CA -1.224 60.541 62.100 -0.558 0.000 0.953 14 T CB 1.198 69.716 68.868 -0.582 0.000 0.968 14 T HN 0.224 nan 8.240 nan 0.000 0.462 15 P HA 0.375 nan 4.420 nan 0.000 0.271 15 P C -0.873 176.092 177.300 -0.560 0.000 1.216 15 P CA -0.253 62.569 63.100 -0.462 0.000 0.771 15 P CB 0.389 31.951 31.700 -0.230 0.000 0.864 16 F N 0.901 120.823 119.950 -0.047 0.000 2.611 16 F HA 0.371 4.901 4.527 0.004 0.000 0.324 16 F C 0.785 176.564 175.800 -0.035 0.000 1.061 16 F CA -0.703 57.276 58.000 -0.034 0.000 0.954 16 F CB 0.825 39.811 39.000 -0.025 0.000 1.301 16 F HN 0.266 nan 8.300 nan 0.000 0.482 17 D N -0.601 119.915 120.400 0.193 0.000 2.511 17 D HA 0.154 4.797 4.640 0.005 0.000 0.276 17 D C 0.698 177.037 176.300 0.065 0.000 1.220 17 D CA -0.367 53.685 54.000 0.086 0.000 1.077 17 D CB 0.346 41.181 40.800 0.059 0.000 1.126 17 D HN 0.297 nan 8.370 nan 0.000 0.583 18 Q N -1.209 118.609 119.800 0.029 0.000 2.291 18 Q HA -0.129 4.214 4.340 0.005 0.000 0.206 18 Q C 1.065 177.071 176.000 0.009 0.000 0.976 18 Q CA 1.308 57.119 55.803 0.014 0.000 0.875 18 Q CB -0.166 28.576 28.738 0.006 0.000 0.927 18 Q HN 0.494 nan 8.270 nan 0.000 0.450 19 Q N -0.200 119.607 119.800 0.010 0.000 2.246 19 Q HA 0.099 4.442 4.340 0.005 0.000 0.202 19 Q C -0.159 175.822 176.000 -0.032 0.000 0.883 19 Q CA 0.002 55.801 55.803 -0.007 0.000 0.952 19 Q CB 0.513 29.250 28.738 -0.002 0.000 1.078 19 Q HN 0.216 nan 8.270 nan 0.000 0.493 20 Q N -2.476 117.303 119.800 -0.034 0.000 2.424 20 Q HA -0.227 4.116 4.340 0.005 0.000 0.234 20 Q C -0.330 175.560 176.000 -0.183 0.000 0.748 20 Q CA 0.759 56.468 55.803 -0.157 0.000 1.286 20 Q CB -2.018 26.586 28.738 -0.224 0.000 1.494 20 Q HN 0.418 nan 8.270 nan 0.000 0.683 21 A N 0.707 123.534 122.820 0.012 0.000 2.279 21 A HA 0.594 4.917 4.320 0.005 0.000 0.303 21 A C 0.128 177.880 177.584 0.281 0.000 1.108 21 A CA -0.489 51.599 52.037 0.084 0.000 0.830 21 A CB 0.575 19.607 19.000 0.052 0.000 1.106 21 A HN 0.266 nan 8.150 nan 0.000 0.493 22 L N 0.896 122.295 121.223 0.293 0.000 2.578 22 L HA 0.112 4.455 4.340 0.005 0.000 0.279 22 L C -0.081 176.851 176.870 0.104 0.000 1.227 22 L CA 0.530 55.512 54.840 0.237 0.000 0.900 22 L CB 0.183 42.315 42.059 0.123 0.000 1.144 22 L HN 0.646 nan 8.230 nan 0.000 0.496 23 D N 4.192 124.612 120.400 0.034 0.000 2.485 23 D HA 0.137 4.780 4.640 0.005 0.000 0.221 23 D C 0.803 177.086 176.300 -0.030 0.000 1.112 23 D CA -0.184 53.818 54.000 0.004 0.000 0.911 23 D CB 0.619 41.412 40.800 -0.012 0.000 1.019 23 D HN 0.630 nan 8.370 nan 0.000 0.516 24 K N 1.804 122.194 120.400 -0.016 0.000 2.044 24 K HA -0.183 4.140 4.320 0.005 0.000 0.210 24 K C 1.873 178.455 176.600 -0.030 0.000 1.049 24 K CA 1.552 57.823 56.287 -0.027 0.000 0.927 24 K CB -0.006 32.483 32.500 -0.018 0.000 0.713 24 K HN 0.405 nan 8.250 nan 0.000 0.443 25 A N 1.076 123.884 122.820 -0.020 0.000 1.908 25 A HA -0.166 4.157 4.320 0.005 0.000 0.218 25 A C 2.227 179.796 177.584 -0.025 0.000 1.181 25 A CA 1.936 53.962 52.037 -0.018 0.000 0.627 25 A CB -0.507 18.487 19.000 -0.010 0.000 0.818 25 A HN 0.193 nan 8.150 nan 0.000 0.445 26 S N -0.784 114.895 115.700 -0.035 0.000 2.406 26 S HA -0.066 4.407 4.470 0.005 0.000 0.228 26 S C 1.802 176.366 174.600 -0.061 0.000 1.020 26 S CA 1.124 59.295 58.200 -0.048 0.000 0.965 26 S CB -0.311 62.854 63.200 -0.057 0.000 0.798 26 S HN 0.502 nan 8.310 nan 0.000 0.488 27 L N 2.381 123.562 121.223 -0.071 0.000 2.017 27 L HA -0.015 4.328 4.340 0.005 0.000 0.208 27 L C 2.170 179.015 176.870 -0.042 0.000 1.073 27 L CA 1.734 56.528 54.840 -0.077 0.000 0.745 27 L CB -0.495 41.512 42.059 -0.087 0.000 0.894 27 L HN 0.107 nan 8.230 nan 0.000 0.432 28 R N -0.768 119.713 120.500 -0.032 0.000 2.081 28 R HA -0.132 4.211 4.340 0.005 0.000 0.235 28 R C 2.388 178.690 176.300 0.003 0.000 1.131 28 R CA 1.618 57.708 56.100 -0.017 0.000 0.960 28 R CB -0.428 29.862 30.300 -0.017 0.000 0.856 28 R HN 0.400 nan 8.270 nan 0.000 0.436 29 R N 0.394 120.894 120.500 0.001 0.000 2.096 29 R HA -0.121 4.222 4.340 0.005 0.000 0.235 29 R C 2.284 178.620 176.300 0.060 0.000 1.127 29 R CA 1.036 57.148 56.100 0.021 0.000 0.968 29 R CB -0.388 29.906 30.300 -0.009 0.000 0.861 29 R HN 0.112 nan 8.270 nan 0.000 0.440 30 L N 0.654 121.896 121.223 0.031 0.000 2.093 30 L HA -0.113 4.231 4.340 0.005 0.000 0.208 30 L C 2.021 178.967 176.870 0.127 0.000 1.085 30 L CA 1.447 56.334 54.840 0.078 0.000 0.755 30 L CB -0.222 41.840 42.059 0.006 0.000 0.904 30 L HN -0.109 nan 8.230 nan 0.000 0.435 31 V N -0.529 119.422 119.914 0.062 0.000 2.295 31 V HA -0.273 3.850 4.120 0.005 0.000 0.246 31 V C 2.662 178.797 176.094 0.068 0.000 1.049 31 V CA 1.662 63.991 62.300 0.048 0.000 1.024 31 V CB -0.672 31.157 31.823 0.009 0.000 0.648 31 V HN 0.488 nan 8.190 nan 0.000 0.447 32 Q N -0.982 118.863 119.800 0.075 0.000 2.124 32 Q HA -0.187 4.156 4.340 0.005 0.000 0.202 32 Q C 2.084 178.157 176.000 0.122 0.000 0.977 32 Q CA 1.709 57.557 55.803 0.076 0.000 0.850 32 Q CB -0.649 28.129 28.738 0.067 0.000 0.901 32 Q HN 0.656 nan 8.270 nan 0.000 0.429 33 F N 2.277 122.238 119.950 0.018 0.000 2.126 33 F HA -0.187 4.342 4.527 0.004 0.000 0.299 33 F C 1.831 177.667 175.800 0.060 0.000 1.096 33 F CA 1.239 59.262 58.000 0.038 0.000 1.255 33 F CB -0.235 38.789 39.000 0.042 0.000 0.997 33 F HN 0.106 nan 8.300 nan 0.000 0.479 34 N N 0.733 119.473 118.700 0.065 0.000 2.142 34 N HA -0.160 4.583 4.740 0.005 0.000 0.186 34 N C 2.123 177.607 175.510 -0.043 0.000 1.023 34 N CA 1.852 54.893 53.050 -0.015 0.000 0.852 34 N CB -0.333 38.193 38.487 0.066 0.000 0.998 34 N HN 0.354 nan 8.380 nan 0.000 0.424 35 I N 1.681 122.243 120.570 -0.013 0.000 2.226 35 I HA -0.251 3.922 4.170 0.005 0.000 0.245 35 I C 2.284 178.376 176.117 -0.041 0.000 1.100 35 I CA 0.947 62.238 61.300 -0.016 0.000 1.374 35 I CB -0.203 37.794 38.000 -0.005 0.000 1.057 35 I HN 0.096 nan 8.210 nan 0.000 0.413 36 Q N 0.862 120.621 119.800 -0.067 0.000 2.124 36 Q HA -0.240 4.104 4.340 0.005 0.000 0.202 36 Q C 2.005 177.929 176.000 -0.126 0.000 0.977 36 Q CA 1.485 57.234 55.803 -0.089 0.000 0.850 36 Q CB -0.435 28.251 28.738 -0.087 0.000 0.901 36 Q HN 0.726 nan 8.270 nan 0.000 0.429 37 Q N -0.797 118.898 119.800 -0.175 0.000 2.415 37 Q HA 0.219 4.562 4.340 0.005 0.000 0.206 37 Q C 0.588 176.588 176.000 0.001 0.000 0.946 37 Q CA 0.624 56.367 55.803 -0.100 0.000 0.951 37 Q CB 0.136 28.838 28.738 -0.059 0.000 1.026 37 Q HN 0.291 nan 8.270 nan 0.000 0.510 38 G N 1.289 110.080 108.800 -0.016 0.000 2.137 38 G HA2 -0.273 3.691 3.960 0.005 0.000 0.237 38 G HA3 -0.273 3.691 3.960 0.005 0.000 0.237 38 G C -0.099 174.819 174.900 0.029 0.000 1.002 38 G CA 0.008 45.115 45.100 0.011 0.000 0.702 38 G HN 0.422 nan 8.290 nan 0.000 0.515 39 I N 0.893 121.479 120.570 0.027 0.000 2.813 39 I HA 0.244 4.417 4.170 0.005 0.000 0.287 39 I C 1.266 177.411 176.117 0.048 0.000 1.196 39 I CA -0.155 61.172 61.300 0.045 0.000 1.421 39 I CB 0.645 38.677 38.000 0.054 0.000 1.365 39 I HN 0.149 nan 8.210 nan 0.000 0.591 40 D N 4.740 125.180 120.400 0.066 0.000 2.277 40 D HA 0.142 4.785 4.640 0.005 0.000 0.208 40 D C 0.611 176.950 176.300 0.065 0.000 0.962 40 D CA 1.112 55.154 54.000 0.070 0.000 0.865 40 D CB 0.212 41.071 40.800 0.098 0.000 0.939 40 D HN 0.689 nan 8.370 nan 0.000 0.510 41 G N -0.858 107.983 108.800 0.067 0.000 2.342 41 G HA2 0.492 4.455 3.960 0.005 0.000 0.297 41 G HA3 0.492 4.455 3.960 0.005 0.000 0.297 41 G C -1.982 172.950 174.900 0.053 0.000 1.313 41 G CA -0.825 44.307 45.100 0.053 0.000 0.830 41 G HN 0.031 nan 8.290 nan 0.000 0.506 42 L N -0.178 121.076 121.223 0.051 0.000 2.401 42 L HA 0.518 4.861 4.340 0.005 0.000 0.266 42 L C -1.488 175.445 176.870 0.104 0.000 0.991 42 L CA -0.966 53.909 54.840 0.060 0.000 0.818 42 L CB 2.675 44.760 42.059 0.044 0.000 1.321 42 L HN 0.624 nan 8.230 nan 0.000 0.413 43 Y N 3.005 123.257 120.300 -0.080 0.000 2.417 43 Y HA 0.571 5.125 4.550 0.007 0.000 0.336 43 Y C -0.711 175.149 175.900 -0.066 0.000 0.961 43 Y CA -0.648 57.389 58.100 -0.105 0.000 1.215 43 Y CB 1.147 39.461 38.460 -0.243 0.000 1.120 43 Y HN 0.216 nan 8.280 nan 0.000 0.499 44 V N 5.183 124.968 119.914 -0.214 0.000 2.483 44 V HA 0.621 4.745 4.120 0.005 0.000 0.295 44 V C 0.700 176.633 176.094 -0.268 0.000 1.035 44 V CA -0.170 62.033 62.300 -0.161 0.000 0.896 44 V CB 1.111 32.949 31.823 0.025 0.000 0.986 44 V HN 1.011 nan 8.190 nan 0.000 0.447 45 G N 3.048 111.732 108.800 -0.194 0.000 2.132 45 G HA2 -0.114 3.849 3.960 0.005 0.000 0.234 45 G HA3 -0.114 3.849 3.960 0.005 0.000 0.234 45 G C 0.434 175.271 174.900 -0.106 0.000 0.989 45 G CA 0.069 45.074 45.100 -0.159 0.000 0.676 45 G HN 1.317 nan 8.290 nan 0.000 0.522 46 G N -0.412 108.279 108.800 -0.182 0.000 2.543 46 G HA2 0.577 4.540 3.960 0.005 0.000 0.267 46 G HA3 0.577 4.540 3.960 0.005 0.000 0.267 46 G C 1.327 176.138 174.900 -0.149 0.000 1.406 46 G CA 0.979 45.952 45.100 -0.212 0.000 1.048 46 G HN 0.637 nan 8.290 nan 0.000 0.548 47 S N -0.552 115.183 115.700 0.059 0.000 2.365 47 S HA -0.177 4.296 4.470 0.005 0.000 0.225 47 S C 2.485 177.029 174.600 -0.093 0.000 1.039 47 S CA 2.101 60.414 58.200 0.188 0.000 1.033 47 S CB -0.621 62.793 63.200 0.355 0.000 0.887 47 S HN 0.604 nan 8.310 nan 0.000 0.447 48 T N 1.280 115.689 114.554 -0.241 0.000 2.881 48 T HA -0.031 4.322 4.350 0.005 0.000 0.270 48 T C 1.766 176.045 174.700 -0.702 0.000 1.068 48 T CA 1.222 62.869 62.100 -0.755 0.000 1.131 48 T CB -0.505 68.166 68.868 -0.328 0.000 0.871 48 T HN 0.565 nan 8.240 nan 0.000 0.479 49 G N 0.335 108.907 108.800 -0.380 0.000 3.026 49 G HA2 0.123 4.086 3.960 0.005 0.000 0.208 49 G HA3 0.123 4.086 3.960 0.005 0.000 0.208 49 G C 0.241 175.010 174.900 -0.218 0.000 1.169 49 G CA -0.146 44.777 45.100 -0.294 0.000 0.788 49 G HN 0.568 nan 8.290 nan 0.000 0.533 50 E N -1.558 118.505 120.200 -0.228 0.000 2.586 50 E HA -0.301 4.052 4.350 0.005 0.000 0.259 50 E C 1.742 178.367 176.600 0.041 0.000 1.107 50 E CA 0.073 56.489 56.400 0.027 0.000 0.754 50 E CB -1.344 28.470 29.700 0.188 0.000 1.335 50 E HN 0.515 nan 8.360 nan 0.000 0.411 51 A N -0.235 122.490 122.820 -0.158 0.000 1.978 51 A HA -0.148 4.176 4.320 0.005 0.000 0.220 51 A C 1.422 178.854 177.584 -0.254 0.000 1.170 51 A CA 1.443 53.318 52.037 -0.271 0.000 0.636 51 A CB -0.368 18.347 19.000 -0.476 0.000 0.810 51 A HN 0.312 nan 8.150 nan 0.000 0.448 52 F N -0.608 119.453 119.950 0.185 0.000 2.802 52 F HA 0.109 4.640 4.527 0.006 0.000 0.300 52 F C 1.430 177.319 175.800 0.148 0.000 1.168 52 F CA 0.669 58.783 58.000 0.191 0.000 1.433 52 F CB 0.039 39.169 39.000 0.217 0.000 1.115 52 F HN 0.144 nan 8.300 nan 0.000 0.582 53 V N -3.168 116.885 119.914 0.231 0.000 3.070 53 V HA 0.367 4.490 4.120 0.005 0.000 0.345 53 V C -0.074 176.075 176.094 0.091 0.000 1.403 53 V CA -0.319 62.076 62.300 0.157 0.000 1.155 53 V CB -0.674 31.250 31.823 0.169 0.000 1.140 53 V HN 0.113 nan 8.190 nan 0.000 0.505 54 Q N 1.090 120.944 119.800 0.091 0.000 2.433 54 Q HA 0.676 5.019 4.340 0.005 0.000 0.279 54 Q C -0.078 175.953 176.000 0.052 0.000 1.105 54 Q CA -0.325 55.516 55.803 0.063 0.000 0.815 54 Q CB 2.643 31.424 28.738 0.070 0.000 1.403 54 Q HN 0.626 nan 8.270 nan 0.000 0.435 55 S N 0.191 115.914 115.700 0.038 0.000 2.681 55 S HA 0.320 4.793 4.470 0.005 0.000 0.270 55 S C 1.116 175.731 174.600 0.026 0.000 1.209 55 S CA -0.646 57.574 58.200 0.032 0.000 0.988 55 S CB 0.443 63.657 63.200 0.023 0.000 1.006 55 S HN 0.670 nan 8.310 nan 0.000 0.558 56 L N 1.225 122.460 121.223 0.020 0.000 2.017 56 L HA -0.128 4.215 4.340 0.005 0.000 0.208 56 L C 3.120 179.998 176.870 0.013 0.000 1.073 56 L CA 1.715 56.561 54.840 0.009 0.000 0.745 56 L CB -1.041 41.020 42.059 0.003 0.000 0.894 56 L HN 0.975 nan 8.230 nan 0.000 0.432 57 S N -0.558 115.153 115.700 0.019 0.000 2.382 57 S HA -0.211 4.262 4.470 0.005 0.000 0.228 57 S C 1.699 176.316 174.600 0.029 0.000 1.027 57 S CA 1.240 59.456 58.200 0.027 0.000 0.991 57 S CB -0.407 62.807 63.200 0.023 0.000 0.823 57 S HN 0.479 nan 8.310 nan 0.000 0.469 58 E N 1.277 121.494 120.200 0.028 0.000 2.072 58 E HA -0.062 4.291 4.350 0.005 0.000 0.191 58 E C 2.503 179.118 176.600 0.026 0.000 0.985 58 E CA 0.910 57.332 56.400 0.037 0.000 0.801 58 E CB -0.148 29.585 29.700 0.055 0.000 0.750 58 E HN 0.544 nan 8.360 nan 0.000 0.452 59 R N 0.900 121.407 120.500 0.012 0.000 2.081 59 R HA -0.125 4.218 4.340 0.005 0.000 0.235 59 R C 2.205 178.501 176.300 -0.007 0.000 1.131 59 R CA 1.229 57.319 56.100 -0.016 0.000 0.960 59 R CB -0.113 30.162 30.300 -0.043 0.000 0.856 59 R HN 0.226 nan 8.270 nan 0.000 0.436 60 E N 0.548 120.765 120.200 0.030 0.000 2.077 60 E HA -0.255 4.098 4.350 0.005 0.000 0.193 60 E C 2.071 178.704 176.600 0.055 0.000 0.989 60 E CA 0.971 57.440 56.400 0.114 0.000 0.800 60 E CB -0.028 29.764 29.700 0.153 0.000 0.746 60 E HN 0.345 nan 8.360 nan 0.000 0.452 61 Q N 0.807 120.613 119.800 0.010 0.000 2.096 61 Q HA -0.183 4.160 4.340 0.005 0.000 0.204 61 Q C 2.248 178.207 176.000 -0.068 0.000 0.982 61 Q CA 1.534 57.313 55.803 -0.039 0.000 0.850 61 Q CB 0.102 28.834 28.738 -0.010 0.000 0.901 61 Q HN 0.134 nan 8.270 nan 0.000 0.422 62 V N 1.026 120.917 119.914 -0.038 0.000 2.295 62 V HA -0.286 3.838 4.120 0.005 0.000 0.246 62 V C 2.365 178.448 176.094 -0.019 0.000 1.049 62 V CA 1.577 63.852 62.300 -0.041 0.000 1.024 62 V CB -0.552 31.243 31.823 -0.046 0.000 0.648 62 V HN 0.400 nan 8.190 nan 0.000 0.447 63 L N -0.123 121.099 121.223 -0.002 0.000 2.012 63 L HA -0.259 4.085 4.340 0.005 0.000 0.210 63 L C 2.615 179.544 176.870 0.098 0.000 1.073 63 L CA 2.305 57.215 54.840 0.117 0.000 0.748 63 L CB -0.640 41.446 42.059 0.045 0.000 0.891 63 L HN 0.444 nan 8.230 nan 0.000 0.431 64 E N 0.761 120.733 120.200 -0.381 0.000 2.051 64 E HA -0.234 4.119 4.350 0.005 0.000 0.192 64 E C 2.305 178.737 176.600 -0.280 0.000 0.991 64 E CA 1.314 57.281 56.400 -0.723 0.000 0.799 64 E CB -0.050 29.068 29.700 -0.969 0.000 0.748 64 E HN 0.439 nan 8.360 nan 0.000 0.449 65 I N 0.422 120.888 120.570 -0.173 0.000 2.226 65 I HA -0.255 3.918 4.170 0.005 0.000 0.245 65 I C 2.362 178.436 176.117 -0.072 0.000 1.100 65 I CA 0.708 61.946 61.300 -0.104 0.000 1.374 65 I CB -0.147 37.807 38.000 -0.076 0.000 1.057 65 I HN 0.093 nan 8.210 nan 0.000 0.413 66 V N 1.075 120.969 119.914 -0.033 0.000 2.343 66 V HA -0.306 3.817 4.120 0.005 0.000 0.247 66 V C 2.718 178.750 176.094 -0.103 0.000 1.051 66 V CA 1.998 64.283 62.300 -0.025 0.000 1.036 66 V CB -1.031 30.832 31.823 0.066 0.000 0.654 66 V HN 0.501 nan 8.190 nan 0.000 0.451 67 A N -0.192 122.549 122.820 -0.132 0.000 1.902 67 A HA -0.249 4.074 4.320 0.005 0.000 0.217 67 A C 2.160 179.660 177.584 -0.141 0.000 1.181 67 A CA 1.891 53.786 52.037 -0.236 0.000 0.623 67 A CB -0.480 18.432 19.000 -0.147 0.000 0.818 67 A HN 0.641 nan 8.150 nan 0.000 0.443 68 E N -0.382 119.756 120.200 -0.104 0.000 2.118 68 E HA -0.189 4.164 4.350 0.005 0.000 0.195 68 E C 1.868 178.429 176.600 -0.066 0.000 0.992 68 E CA 1.217 57.571 56.400 -0.076 0.000 0.804 68 E CB -0.124 29.533 29.700 -0.070 0.000 0.741 68 E HN 0.557 nan 8.360 nan 0.000 0.458 69 E N -0.264 119.896 120.200 -0.067 0.000 2.158 69 E HA -0.028 4.325 4.350 0.005 0.000 0.191 69 E C 1.434 178.001 176.600 -0.056 0.000 0.982 69 E CA 0.924 57.293 56.400 -0.051 0.000 0.823 69 E CB 0.345 30.021 29.700 -0.040 0.000 0.766 69 E HN 0.233 nan 8.360 nan 0.000 0.468 70 A N 0.482 123.251 122.820 -0.086 0.000 2.427 70 A HA 0.096 4.419 4.320 0.005 0.000 0.225 70 A C 0.972 178.487 177.584 -0.114 0.000 1.257 70 A CA -0.338 51.646 52.037 -0.088 0.000 0.985 70 A CB 0.210 19.159 19.000 -0.085 0.000 1.136 70 A HN -0.021 nan 8.150 nan 0.000 0.538 71 K N 0.518 120.828 120.400 -0.149 0.000 2.491 71 K HA 0.238 4.561 4.320 0.005 0.000 0.279 71 K C 1.263 177.811 176.600 -0.087 0.000 1.026 71 K CA 1.237 57.434 56.287 -0.150 0.000 1.070 71 K CB -0.149 32.266 32.500 -0.141 0.000 0.887 71 K HN 0.903 nan 8.250 nan 0.000 0.481 72 G N 3.683 112.439 108.800 -0.073 0.000 2.253 72 G HA2 -0.326 3.637 3.960 0.005 0.000 0.251 72 G HA3 -0.326 3.637 3.960 0.005 0.000 0.251 72 G C 0.801 175.682 174.900 -0.033 0.000 0.998 72 G CA 0.646 45.721 45.100 -0.043 0.000 0.621 72 G HN 0.698 nan 8.290 nan 0.000 0.524 73 K N -0.078 120.298 120.400 -0.039 0.000 2.141 73 K HA 0.449 4.772 4.320 0.005 0.000 0.202 73 K C 1.377 177.966 176.600 -0.019 0.000 1.045 73 K CA 1.289 57.560 56.287 -0.027 0.000 0.971 73 K CB 0.291 32.774 32.500 -0.028 0.000 0.795 73 K HN 0.735 nan 8.250 nan 0.000 0.459 74 I N -2.016 118.537 120.570 -0.028 0.000 3.174 74 I HA 0.420 4.593 4.170 0.005 0.000 0.313 74 I C -1.078 175.027 176.117 -0.020 0.000 1.155 74 I CA -1.487 59.806 61.300 -0.012 0.000 0.977 74 I CB 1.624 39.622 38.000 -0.004 0.000 1.248 74 I HN -0.326 nan 8.210 nan 0.000 0.453 75 K N 2.886 123.292 120.400 0.010 0.000 2.326 75 K HA 0.522 4.845 4.320 0.005 0.000 0.275 75 K C -0.882 175.722 176.600 0.007 0.000 1.018 75 K CA -0.106 56.192 56.287 0.020 0.000 0.962 75 K CB 0.872 33.412 32.500 0.066 0.000 0.953 75 K HN 0.553 nan 8.250 nan 0.000 0.475 76 L N 4.327 125.546 121.223 -0.007 0.000 2.376 76 L HA 0.503 4.847 4.340 0.005 0.000 0.275 76 L C -0.249 176.772 176.870 0.251 0.000 0.987 76 L CA -0.598 54.245 54.840 0.006 0.000 0.828 76 L CB 1.243 43.046 42.059 -0.427 0.000 1.249 76 L HN 0.396 nan 8.230 nan 0.000 0.409 77 I N 2.819 123.562 120.570 0.288 0.000 2.406 77 I HA 0.519 4.693 4.170 0.005 0.000 0.290 77 I C 0.135 176.284 176.117 0.053 0.000 0.999 77 I CA -0.493 60.938 61.300 0.218 0.000 1.124 77 I CB 2.083 40.193 38.000 0.184 0.000 1.289 77 I HN 0.621 nan 8.210 nan 0.000 0.441 78 A N 5.846 128.592 122.820 -0.124 0.000 2.252 78 A HA 0.282 4.605 4.320 0.005 0.000 0.309 78 A C -0.390 176.947 177.584 -0.413 0.000 1.285 78 A CA -0.389 51.344 52.037 -0.506 0.000 0.900 78 A CB 0.058 18.478 19.000 -0.967 0.000 1.157 78 A HN 0.798 nan 8.150 nan 0.000 0.536 79 H N 3.723 122.453 119.070 -0.567 0.000 2.864 79 H HA 0.279 4.839 4.556 0.006 0.000 0.281 79 H C 0.448 175.636 175.328 -0.234 0.000 1.093 79 H CA 0.588 56.390 56.048 -0.410 0.000 1.453 79 H CB 1.260 30.726 29.762 -0.492 0.000 1.462 79 H HN 0.543 nan 8.280 nan 0.000 0.480 80 V N 2.658 122.200 119.914 -0.620 0.000 3.483 80 V HA 0.389 4.512 4.120 0.005 0.000 0.301 80 V C 1.087 176.938 176.094 -0.406 0.000 1.389 80 V CA 0.090 62.133 62.300 -0.428 0.000 1.101 80 V CB -0.065 31.584 31.823 -0.290 0.000 0.971 80 V HN 0.683 nan 8.190 nan 0.000 0.434 81 G N -0.087 108.276 108.800 -0.728 0.000 2.380 81 G HA2 0.399 4.362 3.960 0.005 0.000 0.242 81 G HA3 0.399 4.362 3.960 0.005 0.000 0.242 81 G C -0.331 174.713 174.900 0.240 0.000 1.298 81 G CA 0.486 45.504 45.100 -0.136 0.000 0.878 81 G HN 0.555 nan 8.290 nan 0.000 0.542 82 C N 0.889 120.329 119.300 0.233 0.000 3.236 82 C HA 0.354 4.817 4.460 0.005 0.000 0.312 82 C C 1.658 176.676 174.990 0.046 0.000 1.374 82 C CA -0.543 58.616 59.018 0.234 0.000 1.455 82 C CB 1.488 29.300 27.740 0.119 0.000 1.834 82 C HN 0.549 nan 8.230 nan 0.000 0.460 83 V N 1.191 121.015 119.914 -0.150 0.000 2.358 83 V HA -0.076 4.047 4.120 0.005 0.000 0.246 83 V C 1.359 177.367 176.094 -0.142 0.000 1.047 83 V CA 2.020 64.143 62.300 -0.296 0.000 1.035 83 V CB -0.347 31.288 31.823 -0.314 0.000 0.658 83 V HN 0.885 nan 8.190 nan 0.000 0.452 84 S N -0.346 115.333 115.700 -0.035 0.000 2.548 84 S HA 0.046 4.519 4.470 0.005 0.000 0.277 84 S C 1.318 175.950 174.600 0.054 0.000 1.315 84 S CA 0.166 58.361 58.200 -0.009 0.000 1.050 84 S CB 1.344 64.544 63.200 0.001 0.000 0.918 84 S HN 0.465 nan 8.310 nan 0.000 0.497 85 T N 5.092 119.671 114.554 0.042 0.000 2.812 85 T HA -0.006 4.348 4.350 0.005 0.000 0.264 85 T C 2.179 176.828 174.700 -0.084 0.000 1.042 85 T CA 1.304 63.404 62.100 0.001 0.000 1.140 85 T CB -0.653 68.205 68.868 -0.018 0.000 0.870 85 T HN 0.798 nan 8.240 nan 0.000 0.445 86 A N 1.948 124.733 122.820 -0.059 0.000 1.883 86 A HA -0.196 4.127 4.320 0.005 0.000 0.217 86 A C 2.210 179.758 177.584 -0.060 0.000 1.186 86 A CA 1.792 53.792 52.037 -0.062 0.000 0.624 86 A CB -0.611 18.363 19.000 -0.045 0.000 0.822 86 A HN 0.587 nan 8.150 nan 0.000 0.444 87 E N -0.143 120.033 120.200 -0.041 0.000 2.077 87 E HA -0.121 4.232 4.350 0.005 0.000 0.193 87 E C 2.335 178.898 176.600 -0.061 0.000 0.989 87 E CA 1.314 57.693 56.400 -0.035 0.000 0.800 87 E CB -0.216 29.481 29.700 -0.005 0.000 0.746 87 E HN 0.594 nan 8.360 nan 0.000 0.452 88 S N 1.223 116.879 115.700 -0.073 0.000 2.370 88 S HA -0.213 4.260 4.470 0.005 0.000 0.226 88 S C 1.971 176.475 174.600 -0.159 0.000 1.033 88 S CA 1.123 59.246 58.200 -0.128 0.000 1.011 88 S CB -0.208 62.880 63.200 -0.186 0.000 0.852 88 S HN 0.273 nan 8.310 nan 0.000 0.457 89 Q N 0.726 120.434 119.800 -0.154 0.000 2.084 89 Q HA -0.184 4.159 4.340 0.005 0.000 0.202 89 Q C 2.438 178.365 176.000 -0.121 0.000 0.978 89 Q CA 1.279 56.998 55.803 -0.141 0.000 0.844 89 Q CB -0.199 28.465 28.738 -0.124 0.000 0.898 89 Q HN 0.605 nan 8.270 nan 0.000 0.426 90 Q N 0.703 120.441 119.800 -0.103 0.000 2.050 90 Q HA -0.180 4.163 4.340 0.005 0.000 0.202 90 Q C 2.047 177.976 176.000 -0.119 0.000 0.980 90 Q CA 1.107 56.852 55.803 -0.095 0.000 0.840 90 Q CB -0.025 28.672 28.738 -0.069 0.000 0.898 90 Q HN 0.399 nan 8.270 nan 0.000 0.424 91 L N 0.088 121.236 121.223 -0.124 0.000 2.093 91 L HA -0.133 4.211 4.340 0.005 0.000 0.208 91 L C 2.578 179.332 176.870 -0.194 0.000 1.085 91 L CA 0.836 55.585 54.840 -0.151 0.000 0.755 91 L CB -0.606 41.361 42.059 -0.154 0.000 0.904 91 L HN 0.290 nan 8.230 nan 0.000 0.435 92 A N 0.224 122.936 122.820 -0.179 0.000 1.902 92 A HA -0.150 4.173 4.320 0.005 0.000 0.217 92 A C 2.547 180.032 177.584 -0.165 0.000 1.181 92 A CA 1.683 53.617 52.037 -0.172 0.000 0.623 92 A CB -0.624 18.289 19.000 -0.146 0.000 0.818 92 A HN 0.386 nan 8.150 nan 0.000 0.443 93 A N -0.665 122.060 122.820 -0.158 0.000 1.933 93 A HA -0.047 4.277 4.320 0.005 0.000 0.218 93 A C 2.429 179.871 177.584 -0.237 0.000 1.175 93 A CA 2.014 53.957 52.037 -0.157 0.000 0.628 93 A CB -0.764 18.157 19.000 -0.130 0.000 0.814 93 A HN 0.443 nan 8.150 nan 0.000 0.444 94 S N -0.163 115.355 115.700 -0.304 0.000 2.368 94 S HA 0.002 4.475 4.470 0.005 0.000 0.224 94 S C 2.316 176.494 174.600 -0.702 0.000 1.029 94 S CA 1.048 58.901 58.200 -0.579 0.000 0.988 94 S CB -0.437 62.500 63.200 -0.438 0.000 0.838 94 S HN 0.790 nan 8.310 nan 0.000 0.462 95 A N 1.850 124.450 122.820 -0.367 0.000 1.940 95 A HA -0.187 4.136 4.320 0.005 0.000 0.219 95 A C 1.994 179.564 177.584 -0.023 0.000 1.176 95 A CA 2.127 54.027 52.037 -0.228 0.000 0.631 95 A CB -0.544 18.261 19.000 -0.325 0.000 0.814 95 A HN 0.395 nan 8.150 nan 0.000 0.446 96 K N 0.133 120.474 120.400 -0.098 0.000 2.026 96 K HA -0.091 4.233 4.320 0.005 0.000 0.208 96 K C 2.116 178.692 176.600 -0.039 0.000 1.048 96 K CA 1.728 57.994 56.287 -0.036 0.000 0.929 96 K CB -0.357 32.105 32.500 -0.063 0.000 0.713 96 K HN 0.447 nan 8.250 nan 0.000 0.439 97 R N -0.866 119.536 120.500 -0.163 0.000 2.105 97 R HA -0.140 4.203 4.340 0.005 0.000 0.239 97 R C 1.975 178.288 176.300 0.022 0.000 1.135 97 R CA 1.627 57.643 56.100 -0.140 0.000 0.967 97 R CB -0.447 29.684 30.300 -0.281 0.000 0.861 97 R HN 0.304 nan 8.270 nan 0.000 0.442 98 Y N -0.474 119.894 120.300 0.113 0.000 2.583 98 Y HA 0.149 4.699 4.550 -0.001 0.000 0.293 98 Y C 1.636 177.605 175.900 0.116 0.000 1.157 98 Y CA 0.492 58.681 58.100 0.148 0.000 1.315 98 Y CB -0.292 38.332 38.460 0.274 0.000 1.021 98 Y HN 0.319 nan 8.280 nan 0.000 0.536 99 G N -0.953 107.993 108.800 0.243 0.000 2.140 99 G HA2 -0.267 3.696 3.960 0.005 0.000 0.211 99 G HA3 -0.267 3.696 3.960 0.005 0.000 0.211 99 G C -0.078 174.864 174.900 0.070 0.000 1.013 99 G CA -0.538 44.632 45.100 0.116 0.000 0.705 99 G HN 0.134 nan 8.290 nan 0.000 0.508 100 F N 0.682 120.660 119.950 0.047 0.000 2.485 100 F HA 0.328 4.856 4.527 0.002 0.000 0.327 100 F C 1.645 177.458 175.800 0.022 0.000 1.203 100 F CA 0.258 58.277 58.000 0.031 0.000 1.295 100 F CB 0.561 39.574 39.000 0.021 0.000 1.191 100 F HN 0.037 nan 8.300 nan 0.000 0.588 101 D N 0.635 121.133 120.400 0.163 0.000 2.333 101 D HA 0.268 4.911 4.640 0.005 0.000 0.208 101 D C 0.223 176.603 176.300 0.132 0.000 0.984 101 D CA 0.729 54.796 54.000 0.112 0.000 0.873 101 D CB 0.435 41.282 40.800 0.078 0.000 0.935 101 D HN 0.409 nan 8.370 nan 0.000 0.521 102 A N 0.055 122.980 122.820 0.176 0.000 2.544 102 A HA 0.503 4.826 4.320 0.005 0.000 0.291 102 A C -1.061 176.583 177.584 0.099 0.000 1.055 102 A CA -0.673 51.442 52.037 0.130 0.000 0.651 102 A CB 1.010 20.094 19.000 0.140 0.000 1.296 102 A HN -0.035 nan 8.150 nan 0.000 0.431 103 V N -1.904 118.042 119.914 0.053 0.000 3.113 103 V HA 1.016 5.139 4.120 0.005 0.000 0.316 103 V C -0.087 176.037 176.094 0.049 0.000 1.125 103 V CA -0.155 62.135 62.300 -0.017 0.000 1.026 103 V CB 1.529 33.317 31.823 -0.058 0.000 1.080 103 V HN 1.938 nan 8.190 nan 0.000 0.444 104 S N 0.267 115.979 115.700 0.020 0.000 2.550 104 S HA 0.894 5.368 4.470 0.005 0.000 0.270 104 S C -0.969 173.724 174.600 0.156 0.000 1.145 104 S CA 0.085 58.400 58.200 0.192 0.000 0.852 104 S CB 1.663 65.066 63.200 0.339 0.000 1.119 104 S HN 2.344 nan 8.310 nan 0.000 0.465 105 A N 2.264 125.327 122.820 0.404 0.000 2.459 105 A HA 0.693 5.016 4.320 0.005 0.000 0.296 105 A C -0.593 177.421 177.584 0.718 0.000 1.039 105 A CA -0.515 51.741 52.037 0.364 0.000 0.698 105 A CB 1.331 20.392 19.000 0.101 0.000 1.261 105 A HN 1.271 nan 8.150 nan 0.000 0.405 106 V N 2.759 123.215 119.914 0.903 0.000 2.775 106 V HA 0.511 4.634 4.120 0.005 0.000 0.299 106 V C 0.961 177.341 176.094 0.476 0.000 1.062 106 V CA 0.615 63.288 62.300 0.621 0.000 1.063 106 V CB 1.299 33.412 31.823 0.484 0.000 0.994 106 V HN 1.375 nan 8.190 nan 0.000 0.483 107 T N 6.481 121.271 114.554 0.394 0.000 2.871 107 T HA 0.189 4.542 4.350 0.005 0.000 0.296 107 T C -2.284 172.629 174.700 0.354 0.000 0.998 107 T CA -0.887 61.432 62.100 0.365 0.000 1.162 107 T CB 0.422 69.415 68.868 0.208 0.000 0.947 107 T HN 0.760 nan 8.240 nan 0.000 0.536 108 P HA 0.107 nan 4.420 nan 0.000 0.264 108 P C -0.437 177.049 177.300 0.311 0.000 1.183 108 P CA -0.112 62.979 63.100 -0.014 0.000 0.763 108 P CB 0.181 31.547 31.700 -0.557 0.000 0.807 109 F N 1.165 121.247 119.950 0.221 0.000 2.746 109 F HA 0.544 5.074 4.527 0.005 0.000 0.378 109 F C 1.527 177.429 175.800 0.170 0.000 1.165 109 F CA -1.286 56.814 58.000 0.167 0.000 1.089 109 F CB -0.283 38.728 39.000 0.019 0.000 1.439 109 F HN 0.430 nan 8.300 nan 0.000 0.516 110 Y N -1.046 119.365 120.300 0.185 0.000 2.750 110 Y HA -0.377 4.177 4.550 0.006 0.000 0.477 110 Y C -0.475 175.284 175.900 -0.236 0.000 1.138 110 Y CA 1.403 59.448 58.100 -0.091 0.000 2.829 110 Y CB -1.796 36.486 38.460 -0.297 0.000 1.073 110 Y HN 0.536 nan 8.280 nan 0.000 0.590 111 Y N 3.987 124.221 120.300 -0.110 0.000 2.346 111 Y HA 0.388 4.941 4.550 0.005 0.000 0.330 111 Y C -1.984 173.467 175.900 -0.749 0.000 1.178 111 Y CA -2.127 55.673 58.100 -0.501 0.000 1.331 111 Y CB -0.117 37.912 38.460 -0.717 0.000 1.253 111 Y HN -0.007 nan 8.280 nan 0.000 0.529 112 P HA 0.167 nan 4.420 nan 0.000 0.281 112 P C -1.173 175.881 177.300 -0.410 0.000 1.286 112 P CA 0.002 62.937 63.100 -0.276 0.000 0.772 112 P CB 0.180 31.795 31.700 -0.142 0.000 0.862 113 F N 0.591 120.555 119.950 0.025 0.000 2.507 113 F HA 0.421 4.952 4.527 0.006 0.000 0.327 113 F C 1.265 177.058 175.800 -0.010 0.000 1.068 113 F CA -0.599 57.329 58.000 -0.121 0.000 0.965 113 F CB 1.108 39.828 39.000 -0.466 0.000 1.192 113 F HN 0.179 nan 8.300 nan 0.000 0.476 114 S N 1.449 117.267 115.700 0.197 0.000 2.614 114 S HA 0.139 4.612 4.470 0.005 0.000 0.265 114 S C 0.807 175.608 174.600 0.336 0.000 1.303 114 S CA -0.466 57.869 58.200 0.225 0.000 1.000 114 S CB 0.381 63.670 63.200 0.149 0.000 0.935 114 S HN 0.592 nan 8.310 nan 0.000 0.551 115 F N 1.075 121.168 119.950 0.239 0.000 2.171 115 F HA -0.039 4.491 4.527 0.006 0.000 0.300 115 F C 2.371 178.298 175.800 0.211 0.000 1.090 115 F CA 1.930 60.093 58.000 0.272 0.000 1.293 115 F CB -0.521 38.577 39.000 0.163 0.000 1.013 115 F HN 0.940 nan 8.300 nan 0.000 0.486 116 E N 0.098 120.324 120.200 0.043 0.000 2.110 116 E HA -0.235 4.118 4.350 0.005 0.000 0.193 116 E C 2.012 178.556 176.600 -0.093 0.000 0.988 116 E CA 1.576 57.931 56.400 -0.075 0.000 0.804 116 E CB -0.158 29.553 29.700 0.019 0.000 0.745 116 E HN 0.595 nan 8.360 nan 0.000 0.458 117 E N -0.553 119.614 120.200 -0.054 0.000 2.106 117 E HA -0.178 4.176 4.350 0.005 0.000 0.192 117 E C 2.165 178.650 176.600 -0.192 0.000 0.984 117 E CA 0.746 57.067 56.400 -0.131 0.000 0.806 117 E CB -0.095 29.528 29.700 -0.129 0.000 0.750 117 E HN 0.410 nan 8.360 nan 0.000 0.458 118 H N -0.024 119.001 119.070 -0.075 0.000 2.321 118 H HA -0.086 4.473 4.556 0.005 0.000 0.300 118 H C 2.380 177.734 175.328 0.045 0.000 1.087 118 H CA 1.136 57.175 56.048 -0.016 0.000 1.319 118 H CB -0.382 29.448 29.762 0.114 0.000 1.379 118 H HN 0.269 nan 8.280 nan 0.000 0.501 119 C N 0.933 120.194 119.300 -0.064 0.000 2.413 119 C HA -0.121 4.342 4.460 0.005 0.000 0.276 119 C C 2.458 177.465 174.990 0.028 0.000 1.236 119 C CA 0.871 59.843 59.018 -0.076 0.000 1.735 119 C CB -0.546 27.008 27.740 -0.311 0.000 2.031 119 C HN 0.555 nan 8.230 nan 0.000 0.474 120 D N -0.832 119.553 120.400 -0.024 0.000 2.178 120 D HA -0.120 4.523 4.640 0.005 0.000 0.202 120 D C 1.745 178.034 176.300 -0.017 0.000 0.974 120 D CA 1.355 55.340 54.000 -0.024 0.000 0.841 120 D CB -0.608 40.163 40.800 -0.049 0.000 0.953 120 D HN 0.644 nan 8.370 nan 0.000 0.478 121 H N -0.279 118.703 119.070 -0.146 0.000 2.290 121 H HA -0.185 4.374 4.556 0.006 0.000 0.298 121 H C 1.738 176.936 175.328 -0.217 0.000 1.087 121 H CA 1.802 57.706 56.048 -0.240 0.000 1.291 121 H CB -0.390 29.155 29.762 -0.362 0.000 1.369 121 H HN 0.133 nan 8.280 nan 0.000 0.492 122 Y N 0.474 120.765 120.300 -0.016 0.000 2.181 122 Y HA -0.150 4.403 4.550 0.005 0.000 0.288 122 Y C 2.835 178.684 175.900 -0.084 0.000 1.146 122 Y CA 1.664 59.730 58.100 -0.056 0.000 1.164 122 Y CB -0.246 38.228 38.460 0.024 0.000 0.982 122 Y HN 0.148 nan 8.280 nan 0.000 0.515 123 R N -0.353 120.194 120.500 0.077 0.000 2.091 123 R HA -0.183 4.160 4.340 0.005 0.000 0.238 123 R C 2.517 178.795 176.300 -0.037 0.000 1.136 123 R CA 1.269 57.381 56.100 0.019 0.000 0.959 123 R CB -0.678 29.626 30.300 0.006 0.000 0.856 123 R HN 0.333 nan 8.270 nan 0.000 0.437 124 A N 1.116 123.885 122.820 -0.086 0.000 1.902 124 A HA -0.135 4.188 4.320 0.005 0.000 0.217 124 A C 2.156 179.655 177.584 -0.142 0.000 1.181 124 A CA 1.253 53.220 52.037 -0.116 0.000 0.623 124 A CB -0.459 18.454 19.000 -0.145 0.000 0.818 124 A HN 0.190 nan 8.150 nan 0.000 0.443 125 I N -0.442 120.006 120.570 -0.203 0.000 2.252 125 I HA -0.225 3.948 4.170 0.005 0.000 0.245 125 I C 2.255 178.314 176.117 -0.097 0.000 1.102 125 I CA 1.156 62.340 61.300 -0.193 0.000 1.385 125 I CB -0.345 37.492 38.000 -0.272 0.000 1.064 125 I HN 0.277 nan 8.210 nan 0.000 0.414 126 I N 0.905 121.448 120.570 -0.045 0.000 2.264 126 I HA -0.336 3.837 4.170 0.005 0.000 0.248 126 I C 2.224 178.325 176.117 -0.026 0.000 1.111 126 I CA 1.718 63.012 61.300 -0.010 0.000 1.382 126 I CB -0.424 37.590 38.000 0.022 0.000 1.060 126 I HN 0.298 nan 8.210 nan 0.000 0.418 127 D N 0.460 120.836 120.400 -0.039 0.000 2.097 127 D HA -0.167 4.476 4.640 0.005 0.000 0.195 127 D C 2.198 178.469 176.300 -0.048 0.000 0.989 127 D CA 1.551 55.527 54.000 -0.039 0.000 0.827 127 D CB 0.108 40.882 40.800 -0.044 0.000 0.966 127 D HN 0.093 nan 8.370 nan 0.000 0.456 128 S N -0.585 115.075 115.700 -0.067 0.000 2.447 128 S HA -0.008 4.465 4.470 0.005 0.000 0.233 128 S C 1.928 176.485 174.600 -0.073 0.000 1.006 128 S CA 0.714 58.869 58.200 -0.075 0.000 0.957 128 S CB -0.185 62.957 63.200 -0.097 0.000 0.773 128 S HN 0.453 nan 8.310 nan 0.000 0.507 129 A N 1.185 123.967 122.820 -0.063 0.000 2.172 129 A HA 0.025 4.348 4.320 0.005 0.000 0.216 129 A C 0.867 178.431 177.584 -0.034 0.000 1.154 129 A CA 0.856 52.861 52.037 -0.052 0.000 0.701 129 A CB -0.563 18.417 19.000 -0.034 0.000 0.789 129 A HN 0.422 nan 8.150 nan 0.000 0.465 130 D N -2.620 117.760 120.400 -0.032 0.000 2.740 130 D HA -0.087 4.556 4.640 0.005 0.000 0.231 130 D C 0.971 177.265 176.300 -0.010 0.000 1.194 130 D CA 1.911 55.897 54.000 -0.023 0.000 0.673 130 D CB -1.345 39.437 40.800 -0.030 0.000 0.995 130 D HN 1.213 nan 8.370 nan 0.000 0.411 131 G N -0.845 107.954 108.800 -0.003 0.000 2.278 131 G HA2 -0.237 3.726 3.960 0.005 0.000 0.210 131 G HA3 -0.237 3.726 3.960 0.005 0.000 0.210 131 G C 0.408 175.319 174.900 0.018 0.000 1.000 131 G CA -0.064 45.041 45.100 0.007 0.000 0.635 131 G HN 0.517 nan 8.290 nan 0.000 0.495 132 L N 3.664 124.899 121.223 0.019 0.000 2.360 132 L HA 0.352 4.695 4.340 0.005 0.000 0.276 132 L C -1.283 175.611 176.870 0.039 0.000 1.121 132 L CA -1.690 53.172 54.840 0.037 0.000 0.845 132 L CB 0.529 42.613 42.059 0.042 0.000 1.143 132 L HN 0.097 nan 8.230 nan 0.000 0.452 133 P HA 0.033 nan 4.420 nan 0.000 0.269 133 P C -0.713 176.630 177.300 0.071 0.000 1.215 133 P CA -0.493 62.641 63.100 0.056 0.000 0.780 133 P CB 0.978 32.714 31.700 0.060 0.000 0.898 134 M N 3.000 122.644 119.600 0.073 0.000 2.300 134 M HA 0.309 4.792 4.480 0.005 0.000 0.348 134 M C -1.405 174.967 176.300 0.121 0.000 1.151 134 M CA -0.517 54.844 55.300 0.102 0.000 1.046 134 M CB 1.021 33.689 32.600 0.113 0.000 1.647 134 M HN 0.014 nan 8.290 nan 0.000 0.451 135 V N 6.263 126.282 119.914 0.175 0.000 2.293 135 V HA 0.353 4.476 4.120 0.005 0.000 0.275 135 V C -0.365 175.872 176.094 0.238 0.000 1.021 135 V CA -0.897 61.528 62.300 0.209 0.000 0.815 135 V CB 0.911 32.902 31.823 0.280 0.000 1.025 135 V HN 0.756 nan 8.190 nan 0.000 0.448 136 V N 5.164 125.162 119.914 0.141 0.000 2.740 136 V HA 0.070 4.193 4.120 0.005 0.000 0.303 136 V C -0.267 176.005 176.094 0.295 0.000 1.054 136 V CA 0.029 62.400 62.300 0.119 0.000 1.106 136 V CB 0.596 32.331 31.823 -0.147 0.000 0.957 136 V HN 0.713 nan 8.190 nan 0.000 0.486 137 Y N 5.548 126.002 120.300 0.257 0.000 2.388 137 Y HA 0.352 4.905 4.550 0.005 0.000 0.328 137 Y C 0.066 176.075 175.900 0.181 0.000 0.963 137 Y CA -1.754 56.483 58.100 0.228 0.000 1.240 137 Y CB 1.044 39.711 38.460 0.345 0.000 1.118 137 Y HN 0.753 nan 8.280 nan 0.000 0.484 138 N N 7.147 126.032 118.700 0.308 0.000 2.457 138 N HA 0.362 5.105 4.740 0.005 0.000 0.250 138 N C -1.218 174.278 175.510 -0.024 0.000 0.982 138 N CA -0.123 52.982 53.050 0.091 0.000 0.941 138 N CB 0.578 39.114 38.487 0.082 0.000 1.120 138 N HN 0.790 nan 8.380 nan 0.000 0.505 139 I N 6.656 127.123 120.570 -0.170 0.000 2.854 139 I HA 0.306 4.479 4.170 0.005 0.000 0.280 139 I C -1.920 174.123 176.117 -0.122 0.000 1.482 139 I CA -1.978 59.197 61.300 -0.207 0.000 0.884 139 I CB 1.362 39.083 38.000 -0.465 0.000 1.600 139 I HN 0.443 nan 8.210 nan 0.000 0.585 140 P HA -0.229 nan 4.420 nan 0.000 0.216 140 P C 1.417 178.711 177.300 -0.009 0.000 1.150 140 P CA 1.871 64.963 63.100 -0.012 0.000 0.843 140 P CB 0.220 31.929 31.700 0.015 0.000 0.787 141 A N -0.125 122.710 122.820 0.024 0.000 1.940 141 A HA -0.142 4.181 4.320 0.005 0.000 0.219 141 A C 2.415 179.987 177.584 -0.020 0.000 1.176 141 A CA 1.606 53.665 52.037 0.036 0.000 0.631 141 A CB -1.334 17.745 19.000 0.131 0.000 0.814 141 A HN 0.192 nan 8.150 nan 0.000 0.446 142 L N -0.770 120.410 121.223 -0.071 0.000 2.316 142 L HA -0.017 4.326 4.340 0.005 0.000 0.207 142 L C 2.840 179.564 176.870 -0.243 0.000 1.070 142 L CA 1.118 55.870 54.840 -0.147 0.000 0.820 142 L CB -0.338 41.623 42.059 -0.162 0.000 0.992 142 L HN 0.546 nan 8.230 nan 0.000 0.466 143 S N -0.327 115.247 115.700 -0.210 0.000 2.414 143 S HA 0.028 4.501 4.470 0.005 0.000 0.227 143 S C 1.706 176.298 174.600 -0.014 0.000 1.022 143 S CA 0.793 58.903 58.200 -0.151 0.000 0.958 143 S CB 0.131 63.309 63.200 -0.037 0.000 0.797 143 S HN 0.510 nan 8.310 nan 0.000 0.493 144 G N 0.230 109.016 108.800 -0.022 0.000 2.179 144 G HA2 -0.227 3.737 3.960 0.005 0.000 0.260 144 G HA3 -0.227 3.737 3.960 0.005 0.000 0.260 144 G C 0.032 174.952 174.900 0.033 0.000 0.977 144 G CA 0.107 45.208 45.100 0.002 0.000 0.641 144 G HN 0.809 nan 8.290 nan 0.000 0.533 145 V N 2.075 122.019 119.914 0.050 0.000 2.368 145 V HA 0.441 4.564 4.120 0.005 0.000 0.266 145 V C 0.654 176.761 176.094 0.022 0.000 1.045 145 V CA 0.123 62.459 62.300 0.060 0.000 0.899 145 V CB 1.253 33.120 31.823 0.073 0.000 1.006 145 V HN 0.504 nan 8.190 nan 0.000 0.470 146 K N 6.325 126.737 120.400 0.020 0.000 2.300 146 K HA 0.613 4.936 4.320 0.005 0.000 0.264 146 K C -0.896 175.697 176.600 -0.011 0.000 1.083 146 K CA -0.533 55.757 56.287 0.005 0.000 0.958 146 K CB 0.848 33.351 32.500 0.006 0.000 1.318 146 K HN 0.474 nan 8.250 nan 0.000 0.448 147 L N 2.652 123.861 121.223 -0.024 0.000 2.395 147 L HA 0.246 4.590 4.340 0.005 0.000 0.269 147 L C 0.895 177.719 176.870 -0.076 0.000 1.133 147 L CA -0.598 54.207 54.840 -0.058 0.000 0.812 147 L CB 1.284 43.318 42.059 -0.041 0.000 1.125 147 L HN 0.755 nan 8.230 nan 0.000 0.452 148 T N -1.226 113.251 114.554 -0.130 0.000 2.881 148 T HA 0.210 4.563 4.350 0.005 0.000 0.278 148 T C 0.847 175.475 174.700 -0.120 0.000 0.982 148 T CA -0.793 61.236 62.100 -0.119 0.000 0.989 148 T CB 1.286 70.070 68.868 -0.139 0.000 1.058 148 T HN 0.460 nan 8.240 nan 0.000 0.529 149 L N 0.593 121.754 121.223 -0.103 0.000 2.042 149 L HA -0.026 4.317 4.340 0.005 0.000 0.210 149 L C 1.906 178.730 176.870 -0.077 0.000 1.076 149 L CA 1.986 56.773 54.840 -0.088 0.000 0.749 149 L CB -1.176 40.818 42.059 -0.109 0.000 0.893 149 L HN 0.708 nan 8.230 nan 0.000 0.432 150 D N -0.713 119.625 120.400 -0.102 0.000 2.123 150 D HA -0.208 4.435 4.640 0.005 0.000 0.196 150 D C 2.216 178.428 176.300 -0.146 0.000 0.992 150 D CA 1.420 55.361 54.000 -0.098 0.000 0.833 150 D CB -0.095 40.639 40.800 -0.110 0.000 0.954 150 D HN 0.555 nan 8.370 nan 0.000 0.455 151 Q N -0.134 119.483 119.800 -0.305 0.000 2.119 151 Q HA -0.033 4.310 4.340 0.005 0.000 0.201 151 Q C 2.462 178.408 176.000 -0.090 0.000 0.972 151 Q CA 0.639 56.107 55.803 -0.558 0.000 0.847 151 Q CB 0.071 28.239 28.738 -0.949 0.000 0.903 151 Q HN 0.348 nan 8.270 nan 0.000 0.433 152 I N 1.151 121.686 120.570 -0.058 0.000 2.226 152 I HA -0.267 3.906 4.170 0.005 0.000 0.245 152 I C 1.806 177.938 176.117 0.025 0.000 1.100 152 I CA 0.680 61.982 61.300 0.003 0.000 1.374 152 I CB -0.321 37.672 38.000 -0.012 0.000 1.057 152 I HN 0.222 nan 8.210 nan 0.000 0.413 153 N N 0.501 119.239 118.700 0.063 0.000 2.104 153 N HA -0.151 4.593 4.740 0.005 0.000 0.190 153 N C 1.864 177.446 175.510 0.120 0.000 1.024 153 N CA 1.837 54.984 53.050 0.163 0.000 0.853 153 N CB -0.593 37.996 38.487 0.170 0.000 1.008 153 N HN 0.301 nan 8.380 nan 0.000 0.424 154 T N 1.865 116.502 114.554 0.138 0.000 2.746 154 T HA 0.016 4.369 4.350 0.005 0.000 0.267 154 T C 2.142 176.929 174.700 0.145 0.000 1.039 154 T CA 0.596 62.812 62.100 0.193 0.000 1.142 154 T CB -0.190 68.902 68.868 0.372 0.000 0.866 154 T HN 0.136 nan 8.240 nan 0.000 0.444 155 L N 1.409 122.723 121.223 0.151 0.000 2.046 155 L HA -0.071 4.272 4.340 0.005 0.000 0.208 155 L C 2.725 179.533 176.870 -0.103 0.000 1.077 155 L CA 1.082 55.914 54.840 -0.013 0.000 0.747 155 L CB -0.770 41.245 42.059 -0.073 0.000 0.896 155 L HN 0.257 nan 8.230 nan 0.000 0.432 156 V N -3.791 116.051 119.914 -0.119 0.000 3.141 156 V HA -0.095 4.028 4.120 0.005 0.000 0.265 156 V C 2.000 178.002 176.094 -0.154 0.000 1.126 156 V CA 1.604 63.790 62.300 -0.191 0.000 1.141 156 V CB -1.177 30.432 31.823 -0.356 0.000 0.743 156 V HN 0.588 nan 8.190 nan 0.000 0.492 157 T N -2.211 112.303 114.554 -0.068 0.000 3.069 157 T HA 0.392 4.745 4.350 0.005 0.000 0.252 157 T C 0.524 175.228 174.700 0.006 0.000 1.053 157 T CA -0.276 61.821 62.100 -0.005 0.000 0.964 157 T CB -0.428 68.482 68.868 0.069 0.000 1.005 157 T HN 0.404 nan 8.240 nan 0.000 0.532 158 L N 2.151 123.369 121.223 -0.008 0.000 2.456 158 L HA 0.288 4.631 4.340 0.005 0.000 0.272 158 L C -2.162 174.710 176.870 0.004 0.000 1.189 158 L CA -2.061 52.780 54.840 0.002 0.000 0.846 158 L CB 0.048 42.104 42.059 -0.006 0.000 1.111 158 L HN -0.023 nan 8.230 nan 0.000 0.475 159 P HA 0.052 nan 4.420 nan 0.000 0.264 159 P C 0.643 177.951 177.300 0.013 0.000 1.193 159 P CA 0.740 63.847 63.100 0.011 0.000 0.763 159 P CB 0.780 32.487 31.700 0.012 0.000 0.810 160 G N 1.381 110.189 108.800 0.013 0.000 2.194 160 G HA2 -0.205 3.758 3.960 0.005 0.000 0.236 160 G HA3 -0.205 3.758 3.960 0.005 0.000 0.236 160 G C 0.049 174.962 174.900 0.022 0.000 0.987 160 G CA -0.270 44.841 45.100 0.018 0.000 0.635 160 G HN 0.527 nan 8.290 nan 0.000 0.520 161 V N 1.397 121.317 119.914 0.009 0.000 2.432 161 V HA 0.595 4.718 4.120 0.005 0.000 0.271 161 V C 1.422 177.514 176.094 -0.003 0.000 1.046 161 V CA 0.971 63.272 62.300 0.001 0.000 0.945 161 V CB 1.333 33.132 31.823 -0.040 0.000 0.992 161 V HN 0.653 nan 8.190 nan 0.000 0.471 162 G N 3.160 111.970 108.800 0.018 0.000 3.228 162 G HA2 0.649 4.612 3.960 0.005 0.000 0.245 162 G HA3 0.649 4.612 3.960 0.005 0.000 0.245 162 G C 0.177 175.078 174.900 0.002 0.000 1.051 162 G CA 0.723 45.831 45.100 0.013 0.000 0.809 162 G HN 1.020 nan 8.290 nan 0.000 0.531 163 A N -0.713 122.115 122.820 0.014 0.000 2.540 163 A HA 0.725 5.048 4.320 0.005 0.000 0.291 163 A C -2.422 175.181 177.584 0.032 0.000 1.083 163 A CA -0.590 51.446 52.037 -0.002 0.000 0.650 163 A CB 1.259 20.301 19.000 0.071 0.000 1.292 163 A HN 0.804 nan 8.150 nan 0.000 0.435 164 L N 0.209 121.447 121.223 0.026 0.000 2.476 164 L HA 0.642 4.985 4.340 0.005 0.000 0.269 164 L C -0.572 176.398 176.870 0.167 0.000 0.965 164 L CA -0.216 54.668 54.840 0.073 0.000 0.845 164 L CB 1.783 43.839 42.059 -0.006 0.000 1.259 164 L HN 0.716 nan 8.230 nan 0.000 0.403 165 K N 3.649 124.164 120.400 0.193 0.000 2.264 165 K HA 0.348 4.671 4.320 0.005 0.000 0.277 165 K C -0.708 175.979 176.600 0.145 0.000 1.067 165 K CA -0.445 55.915 56.287 0.123 0.000 0.900 165 K CB 0.935 33.270 32.500 -0.275 0.000 1.124 165 K HN 0.715 nan 8.250 nan 0.000 0.469 166 Q N 3.276 123.137 119.800 0.101 0.000 2.569 166 Q HA 0.141 4.484 4.340 0.005 0.000 0.226 166 Q C -1.198 174.814 176.000 0.019 0.000 1.136 166 Q CA -0.122 55.726 55.803 0.075 0.000 0.947 166 Q CB 0.900 29.672 28.738 0.057 0.000 1.218 166 Q HN 0.462 nan 8.270 nan 0.000 0.547 167 T N 2.494 117.040 114.554 -0.014 0.000 3.579 167 T HA 0.369 4.722 4.350 0.005 0.000 0.328 167 T C -0.850 173.733 174.700 -0.194 0.000 1.481 167 T CA -0.123 61.808 62.100 -0.283 0.000 1.144 167 T CB -0.158 68.523 68.868 -0.312 0.000 1.205 167 T HN 0.425 nan 8.240 nan 0.000 0.812 168 S N 0.726 116.450 115.700 0.041 0.000 2.536 168 S HA 0.594 5.067 4.470 0.005 0.000 0.271 168 S C 1.037 175.848 174.600 0.352 0.000 1.134 168 S CA -0.562 57.789 58.200 0.251 0.000 0.897 168 S CB 1.476 64.752 63.200 0.127 0.000 1.094 168 S HN 0.482 nan 8.310 nan 0.000 0.473 169 G N 1.515 110.508 108.800 0.322 0.000 2.985 169 G HA2 0.106 4.070 3.960 0.005 0.000 0.209 169 G HA3 0.106 4.070 3.960 0.005 0.000 0.209 169 G C 0.128 175.100 174.900 0.120 0.000 1.165 169 G CA -0.111 45.099 45.100 0.183 0.000 0.776 169 G HN 0.691 nan 8.290 nan 0.000 0.541 170 D N 1.123 121.595 120.400 0.119 0.000 2.402 170 D HA 0.119 4.762 4.640 0.005 0.000 0.235 170 D C 1.413 177.777 176.300 0.107 0.000 1.226 170 D CA -0.282 53.779 54.000 0.102 0.000 0.918 170 D CB 0.341 41.190 40.800 0.083 0.000 1.043 170 D HN 0.090 nan 8.370 nan 0.000 0.506 171 L N 3.547 124.838 121.223 0.114 0.000 2.599 171 L HA -0.078 4.266 4.340 0.005 0.000 0.230 171 L C 1.515 178.481 176.870 0.159 0.000 1.141 171 L CA 0.083 54.989 54.840 0.109 0.000 0.877 171 L CB -0.313 41.796 42.059 0.083 0.000 1.009 171 L HN 0.438 nan 8.230 nan 0.000 0.447 172 Y N 1.182 121.493 120.300 0.018 0.000 2.206 172 Y HA -0.201 4.353 4.550 0.005 0.000 0.292 172 Y C 2.546 178.454 175.900 0.014 0.000 1.123 172 Y CA 1.451 59.558 58.100 0.012 0.000 1.142 172 Y CB -0.390 38.075 38.460 0.009 0.000 1.006 172 Y HN 0.174 nan 8.280 nan 0.000 0.518 173 Q N -0.413 119.361 119.800 -0.043 0.000 2.124 173 Q HA -0.239 4.104 4.340 0.005 0.000 0.202 173 Q C 2.285 178.256 176.000 -0.048 0.000 0.977 173 Q CA 2.000 57.715 55.803 -0.147 0.000 0.850 173 Q CB -0.199 28.488 28.738 -0.086 0.000 0.901 173 Q HN 0.523 nan 8.270 nan 0.000 0.429 174 M N 0.736 120.346 119.600 0.018 0.000 2.108 174 M HA -0.200 4.283 4.480 0.005 0.000 0.261 174 M C 1.911 178.225 176.300 0.024 0.000 1.066 174 M CA 1.756 57.072 55.300 0.027 0.000 1.107 174 M CB -0.251 32.375 32.600 0.043 0.000 1.356 174 M HN 0.192 nan 8.290 nan 0.000 0.406 175 E N -0.127 120.102 120.200 0.047 0.000 2.072 175 E HA -0.231 4.122 4.350 0.005 0.000 0.191 175 E C 1.911 178.526 176.600 0.025 0.000 0.985 175 E CA 1.674 58.106 56.400 0.053 0.000 0.801 175 E CB -0.264 29.501 29.700 0.108 0.000 0.750 175 E HN 0.737 nan 8.360 nan 0.000 0.452 176 Q N 0.007 119.796 119.800 -0.018 0.000 2.124 176 Q HA -0.105 4.238 4.340 0.005 0.000 0.202 176 Q C 2.455 178.434 176.000 -0.035 0.000 0.977 176 Q CA 1.409 57.172 55.803 -0.066 0.000 0.850 176 Q CB -0.070 28.548 28.738 -0.201 0.000 0.901 176 Q HN 0.363 nan 8.270 nan 0.000 0.429 177 I N 0.269 120.840 120.570 0.001 0.000 2.252 177 I HA -0.256 3.918 4.170 0.005 0.000 0.245 177 I C 2.519 178.700 176.117 0.107 0.000 1.102 177 I CA 0.885 62.239 61.300 0.089 0.000 1.385 177 I CB -0.136 37.907 38.000 0.073 0.000 1.064 177 I HN 0.096 nan 8.210 nan 0.000 0.414 178 R N 1.605 122.133 120.500 0.046 0.000 2.081 178 R HA -0.188 4.155 4.340 0.005 0.000 0.235 178 R C 2.286 178.591 176.300 0.008 0.000 1.131 178 R CA 1.684 57.804 56.100 0.033 0.000 0.960 178 R CB -0.582 29.725 30.300 0.012 0.000 0.856 178 R HN 0.189 nan 8.270 nan 0.000 0.436 179 R N -0.021 120.472 120.500 -0.012 0.000 2.091 179 R HA -0.153 4.190 4.340 0.005 0.000 0.238 179 R C 1.944 178.189 176.300 -0.093 0.000 1.136 179 R CA 2.019 58.097 56.100 -0.036 0.000 0.959 179 R CB -0.318 29.967 30.300 -0.025 0.000 0.856 179 R HN 0.307 nan 8.270 nan 0.000 0.437 180 E N -0.406 119.694 120.200 -0.166 0.000 2.285 180 E HA -0.095 4.258 4.350 0.005 0.000 0.194 180 E C -0.384 175.844 176.600 -0.619 0.000 0.997 180 E CA 0.931 57.095 56.400 -0.393 0.000 0.845 180 E CB 0.323 29.725 29.700 -0.498 0.000 0.782 180 E HN 0.455 nan 8.360 nan 0.000 0.491 181 H N -0.826 118.232 119.070 -0.020 0.000 2.448 181 H HA 0.203 4.763 4.556 0.006 0.000 0.237 181 H C -2.104 173.210 175.328 -0.023 0.000 1.391 181 H CA -1.842 54.194 56.048 -0.020 0.000 1.477 181 H CB 1.345 31.093 29.762 -0.024 0.000 1.520 181 H HN 0.092 nan 8.280 nan 0.000 0.502 182 P HA -0.148 nan 4.420 nan 0.000 0.217 182 P C 0.816 178.129 177.300 0.022 0.000 1.148 182 P CA 1.344 64.456 63.100 0.021 0.000 0.828 182 P CB 0.480 32.182 31.700 0.004 0.000 0.783 183 D N -1.706 118.714 120.400 0.033 0.000 2.369 183 D HA 0.075 4.719 4.640 0.005 0.000 0.211 183 D C 0.574 176.874 176.300 0.000 0.000 1.077 183 D CA -0.161 53.847 54.000 0.014 0.000 0.842 183 D CB -0.042 40.767 40.800 0.015 0.000 0.947 183 D HN 0.137 nan 8.370 nan 0.000 0.509 184 L N 1.717 122.946 121.223 0.011 0.000 2.410 184 L HA 0.065 4.409 4.340 0.005 0.000 0.273 184 L C -0.235 176.580 176.870 -0.092 0.000 1.152 184 L CA -0.150 54.667 54.840 -0.038 0.000 0.855 184 L CB 1.092 43.126 42.059 -0.042 0.000 1.129 184 L HN -0.293 nan 8.230 nan 0.000 0.463 185 V N 6.835 126.664 119.914 -0.142 0.000 2.470 185 V HA 0.139 4.262 4.120 0.005 0.000 0.276 185 V C -0.016 175.863 176.094 -0.359 0.000 1.040 185 V CA -0.168 61.969 62.300 -0.270 0.000 1.008 185 V CB 0.792 32.433 31.823 -0.303 0.000 0.990 185 V HN 0.593 nan 8.190 nan 0.000 0.477 186 L N 7.857 128.867 121.223 -0.354 0.000 2.388 186 L HA 0.522 4.865 4.340 0.005 0.000 0.267 186 L C -0.931 175.803 176.870 -0.228 0.000 0.995 186 L CA -0.280 54.413 54.840 -0.245 0.000 0.864 186 L CB 1.017 43.011 42.059 -0.108 0.000 1.216 186 L HN 0.508 nan 8.230 nan 0.000 0.430 187 Y N 2.837 123.128 120.300 -0.015 0.000 2.336 187 Y HA 0.306 4.859 4.550 0.005 0.000 0.335 187 Y C 0.808 176.702 175.900 -0.009 0.000 1.046 187 Y CA -0.286 57.807 58.100 -0.012 0.000 1.198 187 Y CB 0.529 38.944 38.460 -0.076 0.000 1.182 187 Y HN 0.656 nan 8.280 nan 0.000 0.502 188 N N 1.449 120.264 118.700 0.192 0.000 2.475 188 N HA 0.184 4.927 4.740 0.005 0.000 0.267 188 N C 0.982 176.571 175.510 0.132 0.000 1.169 188 N CA 0.397 53.535 53.050 0.147 0.000 0.947 188 N CB 0.913 39.490 38.487 0.150 0.000 1.061 188 N HN 0.870 nan 8.380 nan 0.000 0.466 189 G N 2.156 110.972 108.800 0.026 0.000 2.595 189 G HA2 -0.052 3.911 3.960 0.005 0.000 0.213 189 G HA3 -0.052 3.911 3.960 0.005 0.000 0.213 189 G C -0.355 174.455 174.900 -0.150 0.000 1.141 189 G CA 0.189 45.212 45.100 -0.129 0.000 0.806 189 G HN 0.544 nan 8.290 nan 0.000 0.530 190 Y N 2.252 122.606 120.300 0.090 0.000 2.477 190 Y HA 0.274 4.827 4.550 0.006 0.000 0.349 190 Y C 0.837 176.822 175.900 0.141 0.000 0.977 190 Y CA -1.628 56.525 58.100 0.088 0.000 1.214 190 Y CB 1.171 39.681 38.460 0.082 0.000 1.124 190 Y HN 0.031 nan 8.280 nan 0.000 0.521 191 D N 0.960 121.520 120.400 0.268 0.000 2.149 191 D HA -0.240 4.403 4.640 0.005 0.000 0.194 191 D C 1.756 178.272 176.300 0.360 0.000 1.001 191 D CA 1.683 55.836 54.000 0.255 0.000 0.849 191 D CB 0.030 40.931 40.800 0.169 0.000 0.939 191 D HN 0.687 nan 8.370 nan 0.000 0.449 192 E N 1.110 121.475 120.200 0.274 0.000 2.515 192 E HA -0.141 4.212 4.350 0.005 0.000 0.201 192 E C 1.610 178.326 176.600 0.194 0.000 1.071 192 E CA 0.533 57.054 56.400 0.203 0.000 0.880 192 E CB -0.473 29.291 29.700 0.106 0.000 0.828 192 E HN 0.583 nan 8.360 nan 0.000 0.540 193 I N -4.612 116.107 120.570 0.249 0.000 3.994 193 I HA 0.293 4.466 4.170 0.005 0.000 0.323 193 I C 1.194 177.455 176.117 0.241 0.000 1.501 193 I CA -0.768 60.651 61.300 0.199 0.000 1.112 193 I CB -0.250 37.839 38.000 0.150 0.000 1.254 193 I HN -0.258 nan 8.210 nan 0.000 0.495 194 F N 3.191 123.248 119.950 0.179 0.000 2.045 194 F HA -0.320 4.210 4.527 0.005 0.000 0.297 194 F C 2.518 178.397 175.800 0.132 0.000 1.114 194 F CA 2.668 60.777 58.000 0.182 0.000 1.207 194 F CB -0.237 38.938 39.000 0.293 0.000 0.964 194 F HN 0.246 nan 8.300 nan 0.000 0.486 195 A N -0.773 122.153 122.820 0.178 0.000 1.883 195 A HA -0.216 4.107 4.320 0.005 0.000 0.217 195 A C 2.365 179.930 177.584 -0.033 0.000 1.186 195 A CA 2.328 54.385 52.037 0.033 0.000 0.624 195 A CB -1.370 17.692 19.000 0.103 0.000 0.822 195 A HN 0.464 nan 8.150 nan 0.000 0.444 196 S N -0.606 115.105 115.700 0.019 0.000 2.402 196 S HA -0.019 4.454 4.470 0.005 0.000 0.229 196 S C 2.016 176.609 174.600 -0.013 0.000 1.021 196 S CA 0.965 59.172 58.200 0.011 0.000 0.974 196 S CB -0.524 62.699 63.200 0.039 0.000 0.800 196 S HN 0.785 nan 8.310 nan 0.000 0.484 197 G N 1.576 110.361 108.800 -0.026 0.000 2.408 197 G HA2 -0.091 3.872 3.960 0.005 0.000 0.217 197 G HA3 -0.091 3.872 3.960 0.005 0.000 0.217 197 G C 1.312 176.144 174.900 -0.113 0.000 1.150 197 G CA 0.415 45.490 45.100 -0.041 0.000 0.776 197 G HN 0.423 nan 8.290 nan 0.000 0.542 198 L N -0.408 120.677 121.223 -0.230 0.000 2.056 198 L HA 0.015 4.358 4.340 0.005 0.000 0.207 198 L C 2.671 179.472 176.870 -0.114 0.000 1.078 198 L CA 0.393 55.095 54.840 -0.230 0.000 0.749 198 L CB -0.386 41.465 42.059 -0.346 0.000 0.901 198 L HN 0.210 nan 8.230 nan 0.000 0.433 199 L N 0.332 121.505 121.223 -0.083 0.000 2.083 199 L HA -0.133 4.210 4.340 0.005 0.000 0.209 199 L C 2.539 179.395 176.870 -0.023 0.000 1.083 199 L CA 1.914 56.729 54.840 -0.041 0.000 0.752 199 L CB -0.613 41.432 42.059 -0.023 0.000 0.899 199 L HN 0.144 nan 8.230 nan 0.000 0.433 200 A N -1.675 121.135 122.820 -0.018 0.000 2.066 200 A HA 0.320 4.643 4.320 0.005 0.000 0.218 200 A C 1.889 179.474 177.584 0.002 0.000 1.157 200 A CA 1.223 53.264 52.037 0.006 0.000 0.670 200 A CB -0.503 18.512 19.000 0.025 0.000 0.804 200 A HN 0.677 nan 8.150 nan 0.000 0.453 201 G N -2.887 105.901 108.800 -0.021 0.000 3.246 201 G HA2 0.316 4.279 3.960 0.005 0.000 0.218 201 G HA3 0.316 4.279 3.960 0.005 0.000 0.218 201 G C 0.406 175.283 174.900 -0.039 0.000 0.978 201 G CA 0.063 45.151 45.100 -0.020 0.000 0.825 201 G HN 1.210 nan 8.290 nan 0.000 0.546 202 A N 1.233 124.021 122.820 -0.055 0.000 2.483 202 A HA 0.496 4.819 4.320 0.005 0.000 0.238 202 A C 0.868 178.398 177.584 -0.090 0.000 1.070 202 A CA 1.082 53.077 52.037 -0.071 0.000 0.770 202 A CB 0.240 19.196 19.000 -0.074 0.000 1.008 202 A HN 0.665 nan 8.150 nan 0.000 0.497 203 D N 0.183 120.531 120.400 -0.087 0.000 2.538 203 D HA 0.450 5.093 4.640 0.005 0.000 0.231 203 D C 0.356 176.643 176.300 -0.023 0.000 1.229 203 D CA 0.525 54.485 54.000 -0.066 0.000 0.828 203 D CB -0.026 40.734 40.800 -0.068 0.000 1.035 203 D HN 0.927 nan 8.370 nan 0.000 0.495 204 G N -1.752 107.058 108.800 0.017 0.000 2.335 204 G HA2 0.563 4.526 3.960 0.005 0.000 0.291 204 G HA3 0.563 4.526 3.960 0.005 0.000 0.291 204 G C -1.042 174.083 174.900 0.375 0.000 1.261 204 G CA -0.312 44.912 45.100 0.207 0.000 0.871 204 G HN 0.637 nan 8.290 nan 0.000 0.491 205 G N -1.323 107.827 108.800 0.584 0.000 2.601 205 G HA2 0.631 4.594 3.960 0.005 0.000 0.291 205 G HA3 0.631 4.594 3.960 0.005 0.000 0.291 205 G C -1.899 173.191 174.900 0.316 0.000 1.456 205 G CA -0.562 44.877 45.100 0.564 0.000 0.804 205 G HN 0.864 nan 8.290 nan 0.000 0.499 206 I N 0.501 121.022 120.570 -0.081 0.000 2.499 206 I HA 0.696 4.869 4.170 0.005 0.000 0.288 206 I C 0.249 175.857 176.117 -0.847 0.000 1.048 206 I CA -0.573 60.396 61.300 -0.552 0.000 1.062 206 I CB 2.420 39.941 38.000 -0.798 0.000 1.238 206 I HN 0.864 nan 8.210 nan 0.000 0.426 207 G N 2.470 110.329 108.800 -1.568 0.000 2.720 207 G HA2 0.369 4.332 3.960 0.005 0.000 0.295 207 G HA3 0.369 4.332 3.960 0.005 0.000 0.295 207 G C -0.027 174.361 174.900 -0.853 0.000 1.437 207 G CA -0.323 44.042 45.100 -1.224 0.000 0.886 207 G HN 0.486 nan 8.290 nan 0.000 0.509 208 S N -0.151 115.338 115.700 -0.352 0.000 2.383 208 S HA -0.130 4.344 4.470 0.005 0.000 0.227 208 S C 2.640 177.216 174.600 -0.041 0.000 1.026 208 S CA 1.962 60.087 58.200 -0.125 0.000 0.981 208 S CB -0.245 62.999 63.200 0.073 0.000 0.818 208 S HN 1.068 nan 8.310 nan 0.000 0.472 209 T N -0.823 113.738 114.554 0.012 0.000 3.113 209 T HA -0.005 4.349 4.350 0.005 0.000 0.263 209 T C 1.291 176.134 174.700 0.238 0.000 1.143 209 T CA 0.453 62.635 62.100 0.137 0.000 1.090 209 T CB -0.544 68.442 68.868 0.198 0.000 0.922 209 T HN 0.294 nan 8.240 nan 0.000 0.521 210 Y N 2.469 122.703 120.300 -0.109 0.000 2.333 210 Y HA 0.041 4.594 4.550 0.005 0.000 0.290 210 Y C 2.420 178.298 175.900 -0.037 0.000 1.144 210 Y CA -0.416 57.622 58.100 -0.104 0.000 1.228 210 Y CB -1.058 37.287 38.460 -0.192 0.000 0.985 210 Y HN 0.344 nan 8.280 nan 0.000 0.542 211 N N 0.668 119.463 118.700 0.159 0.000 2.205 211 N HA -0.156 4.587 4.740 0.005 0.000 0.186 211 N C 1.676 177.338 175.510 0.254 0.000 1.015 211 N CA 1.969 55.122 53.050 0.172 0.000 0.862 211 N CB -0.181 38.378 38.487 0.120 0.000 0.986 211 N HN 0.572 nan 8.380 nan 0.000 0.429 212 I N -2.768 117.901 120.570 0.164 0.000 4.181 212 I HA 0.247 4.420 4.170 0.005 0.000 0.331 212 I C 0.977 177.026 176.117 -0.113 0.000 1.312 212 I CA 0.131 61.542 61.300 0.184 0.000 1.146 212 I CB 0.248 38.334 38.000 0.144 0.000 1.074 212 I HN -0.098 nan 8.210 nan 0.000 0.402 213 M N -0.498 118.863 119.600 -0.398 0.000 4.494 213 M HA 0.528 5.011 4.480 0.005 0.000 0.546 213 M C 0.793 176.520 176.300 -0.954 0.000 2.065 213 M CA -0.140 54.426 55.300 -1.223 0.000 0.552 213 M CB 0.032 32.127 32.600 -0.842 0.000 1.463 213 M HN -0.062 nan 8.290 nan 0.000 0.596 214 G N 1.576 110.104 108.800 -0.455 0.000 2.450 214 G HA2 -0.226 3.737 3.960 0.005 0.000 0.220 214 G HA3 -0.226 3.737 3.960 0.005 0.000 0.220 214 G C 0.894 175.659 174.900 -0.226 0.000 1.130 214 G CA 1.428 46.402 45.100 -0.211 0.000 0.760 214 G HN 0.955 nan 8.290 nan 0.000 0.557 215 W N 0.792 122.037 121.300 -0.092 0.000 2.392 215 W HA 0.110 4.773 4.660 0.005 0.000 0.279 215 W C 2.272 178.706 176.519 -0.142 0.000 1.225 215 W CA 0.521 57.805 57.345 -0.103 0.000 1.233 215 W CB -0.288 29.120 29.460 -0.088 0.000 1.122 215 W HN 0.029 nan 8.180 nan 0.000 0.561 216 R N -0.425 119.702 120.500 -0.621 0.000 2.075 216 R HA -0.139 4.204 4.340 0.005 0.000 0.232 216 R C 2.089 178.085 176.300 -0.507 0.000 1.126 216 R CA 1.858 57.645 56.100 -0.522 0.000 0.963 216 R CB -0.948 28.885 30.300 -0.779 0.000 0.858 216 R HN 0.269 nan 8.270 nan 0.000 0.435 217 Y N 1.037 121.054 120.300 -0.472 0.000 2.242 217 Y HA -0.137 4.416 4.550 0.005 0.000 0.291 217 Y C 2.616 178.351 175.900 -0.275 0.000 1.137 217 Y CA 0.909 58.631 58.100 -0.630 0.000 1.181 217 Y CB -0.194 37.479 38.460 -1.311 0.000 0.989 217 Y HN -0.015 nan 8.280 nan 0.000 0.527 218 Q N -0.419 119.338 119.800 -0.072 0.000 2.170 218 Q HA -0.102 4.241 4.340 0.005 0.000 0.203 218 Q C 2.566 178.605 176.000 0.065 0.000 0.976 218 Q CA 1.341 57.165 55.803 0.035 0.000 0.858 218 Q CB -0.827 27.938 28.738 0.046 0.000 0.907 218 Q HN 0.610 nan 8.270 nan 0.000 0.433 219 G N 0.814 109.634 108.800 0.033 0.000 2.408 219 G HA2 -0.172 3.791 3.960 0.005 0.000 0.217 219 G HA3 -0.172 3.791 3.960 0.005 0.000 0.217 219 G C 1.535 176.471 174.900 0.061 0.000 1.150 219 G CA 0.315 45.443 45.100 0.046 0.000 0.776 219 G HN 0.282 nan 8.290 nan 0.000 0.542 220 I N 0.384 121.006 120.570 0.086 0.000 2.439 220 I HA -0.108 4.065 4.170 0.005 0.000 0.251 220 I C 2.680 178.904 176.117 0.179 0.000 1.139 220 I CA 0.236 61.630 61.300 0.157 0.000 1.438 220 I CB -0.102 38.077 38.000 0.298 0.000 1.085 220 I HN 0.011 nan 8.210 nan 0.000 0.427 221 V N 1.180 121.232 119.914 0.231 0.000 2.295 221 V HA -0.317 3.806 4.120 0.005 0.000 0.246 221 V C 2.545 178.694 176.094 0.091 0.000 1.049 221 V CA 2.051 64.450 62.300 0.166 0.000 1.024 221 V CB -0.685 31.251 31.823 0.189 0.000 0.648 221 V HN 0.420 nan 8.190 nan 0.000 0.447 222 K N 0.281 120.730 120.400 0.083 0.000 2.026 222 K HA -0.177 4.147 4.320 0.005 0.000 0.208 222 K C 2.234 178.861 176.600 0.045 0.000 1.048 222 K CA 1.577 57.897 56.287 0.055 0.000 0.929 222 K CB -0.408 32.123 32.500 0.051 0.000 0.713 222 K HN 0.391 nan 8.250 nan 0.000 0.439 223 A N 1.534 124.383 122.820 0.048 0.000 1.873 223 A HA -0.181 4.142 4.320 0.005 0.000 0.218 223 A C 2.169 179.771 177.584 0.031 0.000 1.193 223 A CA 1.690 53.749 52.037 0.037 0.000 0.629 223 A CB -0.804 18.219 19.000 0.040 0.000 0.826 223 A HN 0.359 nan 8.150 nan 0.000 0.447 224 L N -0.805 120.438 121.223 0.034 0.000 2.083 224 L HA -0.183 4.160 4.340 0.005 0.000 0.209 224 L C 2.651 179.530 176.870 0.015 0.000 1.083 224 L CA 1.861 56.712 54.840 0.019 0.000 0.752 224 L CB -0.455 41.609 42.059 0.009 0.000 0.899 224 L HN 0.509 nan 8.230 nan 0.000 0.433 225 K N 0.669 121.081 120.400 0.021 0.000 2.147 225 K HA -0.186 4.137 4.320 0.005 0.000 0.205 225 K C 1.559 178.168 176.600 0.015 0.000 1.049 225 K CA 1.421 57.719 56.287 0.017 0.000 0.936 225 K CB 0.118 32.633 32.500 0.024 0.000 0.722 225 K HN 0.374 nan 8.250 nan 0.000 0.446 226 E N -1.117 119.094 120.200 0.017 0.000 2.479 226 E HA 0.062 4.415 4.350 0.005 0.000 0.193 226 E C 0.461 177.068 176.600 0.012 0.000 1.049 226 E CA 0.338 56.747 56.400 0.014 0.000 0.870 226 E CB 0.596 30.306 29.700 0.016 0.000 0.944 226 E HN 0.563 nan 8.360 nan 0.000 0.492 227 G N 2.616 111.423 108.800 0.012 0.000 2.147 227 G HA2 -0.242 3.721 3.960 0.005 0.000 0.244 227 G HA3 -0.242 3.721 3.960 0.005 0.000 0.244 227 G C -0.053 174.853 174.900 0.010 0.000 1.005 227 G CA 0.300 45.405 45.100 0.009 0.000 0.713 227 G HN 0.262 nan 8.290 nan 0.000 0.515 228 D N 0.288 120.696 120.400 0.014 0.000 2.639 228 D HA 0.411 5.054 4.640 0.005 0.000 0.233 228 D C 1.833 178.143 176.300 0.016 0.000 1.161 228 D CA -0.744 53.264 54.000 0.014 0.000 1.003 228 D CB -0.219 40.590 40.800 0.016 0.000 1.034 228 D HN 0.119 nan 8.370 nan 0.000 0.514 229 I N 1.574 122.152 120.570 0.013 0.000 2.248 229 I HA -0.282 3.891 4.170 0.005 0.000 0.248 229 I C 2.366 178.492 176.117 0.015 0.000 1.107 229 I CA 1.127 62.435 61.300 0.014 0.000 1.373 229 I CB -0.388 37.618 38.000 0.010 0.000 1.055 229 I HN 0.304 nan 8.210 nan 0.000 0.418 230 Q N 0.146 119.953 119.800 0.013 0.000 2.061 230 Q HA -0.191 4.152 4.340 0.005 0.000 0.204 230 Q C 2.289 178.297 176.000 0.013 0.000 0.984 230 Q CA 2.541 58.352 55.803 0.012 0.000 0.846 230 Q CB -0.482 28.262 28.738 0.010 0.000 0.902 230 Q HN 0.477 nan 8.270 nan 0.000 0.421 231 T N 0.010 114.573 114.554 0.015 0.000 2.821 231 T HA -0.037 4.316 4.350 0.005 0.000 0.267 231 T C 1.655 176.366 174.700 0.018 0.000 1.046 231 T CA 1.017 63.127 62.100 0.016 0.000 1.139 231 T CB -0.451 68.428 68.868 0.018 0.000 0.871 231 T HN 0.450 nan 8.240 nan 0.000 0.454 232 A N 1.556 124.391 122.820 0.025 0.000 1.877 232 A HA -0.182 4.141 4.320 0.005 0.000 0.216 232 A C 2.274 179.878 177.584 0.033 0.000 1.186 232 A CA 1.544 53.603 52.037 0.037 0.000 0.620 232 A CB -0.626 18.398 19.000 0.040 0.000 0.822 232 A HN 0.539 nan 8.150 nan 0.000 0.443 233 Q N -0.559 119.256 119.800 0.026 0.000 2.079 233 Q HA -0.150 4.193 4.340 0.005 0.000 0.200 233 Q C 2.028 178.036 176.000 0.014 0.000 0.974 233 Q CA 1.303 57.120 55.803 0.023 0.000 0.840 233 Q CB -0.170 28.579 28.738 0.019 0.000 0.898 233 Q HN 0.423 nan 8.270 nan 0.000 0.430 234 K N 0.868 121.273 120.400 0.009 0.000 2.063 234 K HA -0.116 4.207 4.320 0.005 0.000 0.208 234 K C 2.112 178.705 176.600 -0.012 0.000 1.048 234 K CA 1.042 57.331 56.287 0.002 0.000 0.928 234 K CB -0.417 32.086 32.500 0.005 0.000 0.713 234 K HN 0.252 nan 8.250 nan 0.000 0.442 235 L N 0.763 121.974 121.223 -0.021 0.000 2.056 235 L HA -0.209 4.134 4.340 0.005 0.000 0.207 235 L C 2.744 179.558 176.870 -0.094 0.000 1.078 235 L CA 1.129 55.929 54.840 -0.067 0.000 0.749 235 L CB -0.361 41.654 42.059 -0.073 0.000 0.901 235 L HN 0.161 nan 8.230 nan 0.000 0.433 236 Q N -0.226 119.555 119.800 -0.032 0.000 2.119 236 Q HA -0.159 4.184 4.340 0.005 0.000 0.201 236 Q C 2.075 178.073 176.000 -0.002 0.000 0.972 236 Q CA 2.201 58.005 55.803 0.002 0.000 0.847 236 Q CB -0.280 28.501 28.738 0.070 0.000 0.903 236 Q HN 0.321 nan 8.270 nan 0.000 0.433 237 T N 0.990 115.543 114.554 -0.001 0.000 2.720 237 T HA -0.129 4.224 4.350 0.005 0.000 0.268 237 T C 1.358 176.052 174.700 -0.011 0.000 1.037 237 T CA 1.431 63.532 62.100 0.002 0.000 1.144 237 T CB -0.178 68.692 68.868 0.004 0.000 0.864 237 T HN 0.305 nan 8.240 nan 0.000 0.444 238 E N 0.497 120.678 120.200 -0.030 0.000 2.106 238 E HA -0.060 4.293 4.350 0.005 0.000 0.192 238 E C 2.544 179.108 176.600 -0.060 0.000 0.984 238 E CA 0.561 56.938 56.400 -0.038 0.000 0.806 238 E CB -0.649 29.024 29.700 -0.044 0.000 0.750 238 E HN 0.488 nan 8.360 nan 0.000 0.458 239 C N 1.329 120.567 119.300 -0.104 0.000 2.429 239 C HA -0.078 4.385 4.460 0.005 0.000 0.277 239 C C 2.342 177.329 174.990 -0.005 0.000 1.262 239 C CA 0.593 59.544 59.018 -0.113 0.000 1.733 239 C CB -1.053 26.563 27.740 -0.207 0.000 2.010 239 C HN 0.404 nan 8.230 nan 0.000 0.483 240 N N 0.824 119.531 118.700 0.012 0.000 2.331 240 N HA -0.066 4.677 4.740 0.005 0.000 0.180 240 N C 1.672 177.192 175.510 0.018 0.000 1.019 240 N CA 0.909 53.978 53.050 0.032 0.000 0.881 240 N CB -0.304 38.204 38.487 0.035 0.000 0.972 240 N HN 0.558 nan 8.380 nan 0.000 0.435 241 K N 0.085 120.490 120.400 0.008 0.000 2.097 241 K HA -0.007 4.316 4.320 0.005 0.000 0.206 241 K C 1.733 178.339 176.600 0.009 0.000 1.049 241 K CA 0.726 57.019 56.287 0.009 0.000 0.933 241 K CB -0.019 32.486 32.500 0.008 0.000 0.717 241 K HN -0.013 nan 8.250 nan 0.000 0.442 242 V N 1.615 121.534 119.914 0.008 0.000 2.323 242 V HA -0.207 3.916 4.120 0.005 0.000 0.244 242 V C 2.123 178.226 176.094 0.014 0.000 1.041 242 V CA 1.502 63.808 62.300 0.011 0.000 1.025 242 V CB -0.320 31.507 31.823 0.007 0.000 0.656 242 V HN 0.260 nan 8.190 nan 0.000 0.451 243 I N 0.171 120.757 120.570 0.027 0.000 2.286 243 I HA -0.238 3.936 4.170 0.005 0.000 0.248 243 I C 2.253 178.370 176.117 -0.000 0.000 1.115 243 I CA 1.485 62.803 61.300 0.030 0.000 1.392 243 I CB -0.518 37.519 38.000 0.062 0.000 1.065 243 I HN 0.310 nan 8.210 nan 0.000 0.418 244 D N 0.822 121.221 120.400 -0.001 0.000 2.116 244 D HA -0.211 4.432 4.640 0.005 0.000 0.193 244 D C 1.966 178.242 176.300 -0.039 0.000 0.998 244 D CA 1.261 55.253 54.000 -0.014 0.000 0.836 244 D CB -0.310 40.489 40.800 -0.002 0.000 0.951 244 D HN 0.172 nan 8.370 nan 0.000 0.449 245 L N 0.410 121.610 121.223 -0.039 0.000 1.994 245 L HA -0.094 4.249 4.340 0.005 0.000 0.208 245 L C 2.140 178.924 176.870 -0.144 0.000 1.071 245 L CA 1.467 56.258 54.840 -0.081 0.000 0.745 245 L CB -0.612 41.425 42.059 -0.037 0.000 0.892 245 L HN 0.056 nan 8.230 nan 0.000 0.431 246 L N -0.869 120.302 121.223 -0.087 0.000 2.127 246 L HA -0.252 4.091 4.340 0.005 0.000 0.211 246 L C 2.543 179.341 176.870 -0.121 0.000 1.089 246 L CA 1.418 56.202 54.840 -0.093 0.000 0.757 246 L CB -0.541 41.497 42.059 -0.034 0.000 0.899 246 L HN 0.323 nan 8.230 nan 0.000 0.434 247 I N -0.392 120.119 120.570 -0.098 0.000 2.315 247 I HA -0.264 3.909 4.170 0.005 0.000 0.248 247 I C 2.494 178.538 176.117 -0.121 0.000 1.117 247 I CA 1.266 62.511 61.300 -0.093 0.000 1.404 247 I CB -0.157 37.807 38.000 -0.059 0.000 1.071 247 I HN 0.226 nan 8.210 nan 0.000 0.419 248 K N 0.199 120.494 120.400 -0.175 0.000 2.062 248 K HA -0.134 4.189 4.320 0.005 0.000 0.205 248 K C 2.124 178.471 176.600 -0.422 0.000 1.051 248 K CA 2.000 58.143 56.287 -0.240 0.000 0.941 248 K CB -0.288 32.042 32.500 -0.283 0.000 0.719 248 K HN 0.426 nan 8.250 nan 0.000 0.440 249 T N -2.094 112.115 114.554 -0.576 0.000 3.023 249 T HA 0.118 4.471 4.350 0.005 0.000 0.266 249 T C 0.811 175.415 174.700 -0.159 0.000 1.093 249 T CA 0.456 62.253 62.100 -0.506 0.000 1.129 249 T CB 0.094 68.725 68.868 -0.395 0.000 0.899 249 T HN 0.300 nan 8.240 nan 0.000 0.491 250 G N 0.427 109.142 108.800 -0.142 0.000 3.367 250 G HA2 -0.033 3.930 3.960 0.005 0.000 0.686 250 G HA3 -0.033 3.930 3.960 0.005 0.000 0.686 250 G C 0.198 175.014 174.900 -0.139 0.000 1.146 250 G CA -0.372 44.668 45.100 -0.100 0.000 0.913 250 G HN 0.279 nan 8.290 nan 0.000 0.554 251 I N 2.080 122.522 120.570 -0.213 0.000 2.099 251 I HA -0.147 4.026 4.170 0.005 0.000 0.239 251 I C 2.645 178.729 176.117 -0.055 0.000 1.066 251 I CA 1.585 62.778 61.300 -0.178 0.000 1.324 251 I CB -0.403 37.446 38.000 -0.252 0.000 1.037 251 I HN 0.519 nan 8.210 nan 0.000 0.401 252 F N 1.567 121.431 119.950 -0.143 0.000 2.102 252 F HA -0.183 4.348 4.527 0.006 0.000 0.298 252 F C 2.763 178.463 175.800 -0.167 0.000 1.105 252 F CA 1.445 59.327 58.000 -0.196 0.000 1.239 252 F CB -1.322 37.461 39.000 -0.363 0.000 0.991 252 F HN 0.139 nan 8.300 nan 0.000 0.474 253 R N 0.411 120.916 120.500 0.009 0.000 2.115 253 R HA -0.001 4.342 4.340 0.005 0.000 0.230 253 R C 2.376 178.674 176.300 -0.002 0.000 1.111 253 R CA 1.386 57.483 56.100 -0.005 0.000 0.976 253 R CB -1.504 28.797 30.300 0.002 0.000 0.870 253 R HN 0.306 nan 8.270 nan 0.000 0.445 254 G N 2.115 110.912 108.800 -0.006 0.000 2.404 254 G HA2 -0.177 3.786 3.960 0.005 0.000 0.215 254 G HA3 -0.177 3.786 3.960 0.005 0.000 0.215 254 G C 1.569 176.480 174.900 0.019 0.000 1.174 254 G CA 0.621 45.721 45.100 0.000 0.000 0.780 254 G HN 0.168 nan 8.290 nan 0.000 0.537 255 L N 0.007 121.249 121.223 0.031 0.000 2.046 255 L HA -0.075 4.268 4.340 0.005 0.000 0.208 255 L C 2.985 179.860 176.870 0.010 0.000 1.077 255 L CA 1.345 56.209 54.840 0.040 0.000 0.747 255 L CB -0.284 41.813 42.059 0.064 0.000 0.896 255 L HN 0.176 nan 8.230 nan 0.000 0.432 256 K N -0.750 119.643 120.400 -0.012 0.000 2.097 256 K HA -0.130 4.194 4.320 0.005 0.000 0.206 256 K C 2.070 178.626 176.600 -0.072 0.000 1.049 256 K CA 1.728 57.985 56.287 -0.051 0.000 0.933 256 K CB -0.236 32.226 32.500 -0.063 0.000 0.717 256 K HN 0.290 nan 8.250 nan 0.000 0.442 257 T N 0.970 115.477 114.554 -0.079 0.000 2.777 257 T HA -0.098 4.255 4.350 0.005 0.000 0.266 257 T C 2.007 176.595 174.700 -0.186 0.000 1.040 257 T CA 1.061 63.056 62.100 -0.174 0.000 1.141 257 T CB -0.132 68.683 68.868 -0.088 0.000 0.868 257 T HN -0.056 nan 8.240 nan 0.000 0.444 258 V N 1.507 121.421 119.914 -0.001 0.000 2.295 258 V HA -0.110 4.013 4.120 0.005 0.000 0.246 258 V C 2.465 178.577 176.094 0.031 0.000 1.049 258 V CA 1.486 63.845 62.300 0.099 0.000 1.024 258 V CB -0.629 31.260 31.823 0.110 0.000 0.648 258 V HN 0.433 nan 8.190 nan 0.000 0.447 259 L N -0.515 120.689 121.223 -0.031 0.000 2.191 259 L HA -0.202 4.141 4.340 0.005 0.000 0.212 259 L C 2.535 179.332 176.870 -0.121 0.000 1.103 259 L CA 1.727 56.497 54.840 -0.116 0.000 0.769 259 L CB -0.710 41.277 42.059 -0.120 0.000 0.908 259 L HN 0.496 nan 8.230 nan 0.000 0.438 260 H N -0.816 118.126 119.070 -0.214 0.000 2.357 260 H HA -0.187 4.372 4.556 0.005 0.000 0.301 260 H C 1.898 177.134 175.328 -0.153 0.000 1.082 260 H CA 1.728 57.634 56.048 -0.236 0.000 1.342 260 H CB -0.117 29.431 29.762 -0.356 0.000 1.389 260 H HN 0.202 nan 8.280 nan 0.000 0.511 261 Y N -0.133 120.077 120.300 -0.150 0.000 2.497 261 Y HA -0.045 4.508 4.550 0.006 0.000 0.292 261 Y C 1.996 177.804 175.900 -0.153 0.000 1.137 261 Y CA 0.788 58.777 58.100 -0.185 0.000 1.285 261 Y CB -0.390 38.042 38.460 -0.048 0.000 0.991 261 Y HN 0.320 nan 8.280 nan 0.000 0.556 262 M N -0.640 118.949 119.600 -0.018 0.000 2.563 262 M HA 0.005 4.488 4.480 0.005 0.000 0.231 262 M C -0.182 176.034 176.300 -0.140 0.000 1.136 262 M CA 0.585 55.842 55.300 -0.072 0.000 1.026 262 M CB 0.178 32.690 32.600 -0.148 0.000 1.597 262 M HN 0.038 nan 8.290 nan 0.000 0.495 263 D N -0.747 119.558 120.400 -0.157 0.000 3.041 263 D HA -0.148 4.495 4.640 0.005 0.000 0.220 263 D C 0.805 177.020 176.300 -0.142 0.000 1.157 263 D CA 0.424 54.336 54.000 -0.145 0.000 0.876 263 D CB -1.353 39.393 40.800 -0.091 0.000 1.107 263 D HN 0.228 nan 8.370 nan 0.000 0.422 264 V N -0.296 119.494 119.914 -0.206 0.000 2.492 264 V HA 0.084 4.207 4.120 0.005 0.000 0.241 264 V C 1.442 177.464 176.094 -0.121 0.000 1.041 264 V CA 0.751 62.917 62.300 -0.223 0.000 1.057 264 V CB 0.394 31.949 31.823 -0.448 0.000 0.711 264 V HN 0.187 nan 8.190 nan 0.000 0.468 265 I N 0.173 120.691 120.570 -0.086 0.000 2.354 265 I HA 0.220 4.393 4.170 0.005 0.000 0.292 265 I C 1.189 177.361 176.117 0.091 0.000 0.989 265 I CA -0.037 61.246 61.300 -0.028 0.000 1.188 265 I CB 1.908 39.875 38.000 -0.055 0.000 1.342 265 I HN 0.036 nan 8.210 nan 0.000 0.457 266 S N 4.299 120.032 115.700 0.055 0.000 2.356 266 S HA -0.021 4.453 4.470 0.005 0.000 0.223 266 S C 0.599 175.220 174.600 0.035 0.000 1.032 266 S CA 0.816 59.074 58.200 0.097 0.000 1.005 266 S CB 0.081 63.303 63.200 0.036 0.000 0.867 266 S HN 0.469 nan 8.310 nan 0.000 0.449 267 V N 3.161 123.033 119.914 -0.070 0.000 2.482 267 V HA 0.302 4.425 4.120 0.005 0.000 0.295 267 V C -2.233 173.754 176.094 -0.180 0.000 1.026 267 V CA -1.607 60.584 62.300 -0.182 0.000 0.856 267 V CB 1.912 33.693 31.823 -0.071 0.000 1.001 267 V HN 0.118 nan 8.190 nan 0.000 0.424 268 P HA 0.155 nan 4.420 nan 0.000 0.259 268 P C -0.072 177.180 177.300 -0.079 0.000 1.480 268 P CA 0.058 63.048 63.100 -0.184 0.000 0.842 268 P CB 0.215 31.757 31.700 -0.264 0.000 1.513 269 L N -0.237 120.974 121.223 -0.020 0.000 2.375 269 L HA 0.311 4.654 4.340 0.005 0.000 0.271 269 L C 0.753 177.723 176.870 0.166 0.000 1.107 269 L CA -0.589 54.286 54.840 0.058 0.000 0.806 269 L CB 0.810 42.907 42.059 0.063 0.000 1.146 269 L HN 0.012 nan 8.230 nan 0.000 0.447 270 C N 1.232 120.626 119.300 0.158 0.000 2.401 270 C HA 0.481 4.944 4.460 0.005 0.000 0.356 270 C C 0.558 175.676 174.990 0.212 0.000 1.192 270 C CA -0.834 58.315 59.018 0.218 0.000 2.028 270 C CB 1.715 29.477 27.740 0.037 0.000 2.344 270 C HN 0.748 nan 8.230 nan 0.000 0.525 271 R N 1.415 122.031 120.500 0.192 0.000 2.539 271 R HA 0.222 4.566 4.340 0.005 0.000 0.275 271 R C -0.047 176.362 176.300 0.182 0.000 1.077 271 R CA -0.386 55.724 56.100 0.017 0.000 1.097 271 R CB 0.521 30.706 30.300 -0.191 0.000 1.018 271 R HN 0.540 nan 8.270 nan 0.000 0.483 272 K N 3.054 123.491 120.400 0.061 0.000 2.414 272 K HA 0.019 4.342 4.320 0.005 0.000 0.272 272 K C -1.390 175.210 176.600 -0.000 0.000 0.993 272 K CA -0.975 55.339 56.287 0.044 0.000 0.964 272 K CB 0.388 32.891 32.500 0.004 0.000 0.925 272 K HN 0.494 nan 8.250 nan 0.000 0.487 273 P HA -0.030 nan 4.420 nan 0.000 0.242 273 P C -0.172 177.084 177.300 -0.073 0.000 1.197 273 P CA 0.188 63.232 63.100 -0.092 0.000 0.765 273 P CB 0.137 31.755 31.700 -0.137 0.000 0.936 274 F N 1.480 121.459 119.950 0.050 0.000 2.578 274 F HA 0.307 4.837 4.527 0.005 0.000 0.376 274 F C 1.840 177.668 175.800 0.046 0.000 1.085 274 F CA 0.454 58.491 58.000 0.062 0.000 1.260 274 F CB 0.126 39.192 39.000 0.110 0.000 1.095 274 F HN -0.085 nan 8.300 nan 0.000 0.573 275 G N 3.635 112.576 108.800 0.234 0.000 2.535 275 G HA2 0.589 4.552 3.960 0.005 0.000 0.303 275 G HA3 0.589 4.552 3.960 0.005 0.000 0.303 275 G C -2.593 172.389 174.900 0.136 0.000 1.237 275 G CA -1.271 43.915 45.100 0.143 0.000 0.986 275 G HN 0.424 nan 8.290 nan 0.000 0.494 276 P HA 0.286 nan 4.420 nan 0.000 0.276 276 P C -0.255 177.101 177.300 0.093 0.000 1.261 276 P CA -0.409 62.739 63.100 0.079 0.000 0.800 276 P CB 1.257 32.992 31.700 0.058 0.000 1.066 277 V N 1.648 121.616 119.914 0.089 0.000 2.637 277 V HA 0.007 4.130 4.120 0.005 0.000 0.296 277 V C 1.025 177.208 176.094 0.149 0.000 1.046 277 V CA 0.101 62.480 62.300 0.131 0.000 1.066 277 V CB 0.094 31.993 31.823 0.126 0.000 0.968 277 V HN 0.608 nan 8.190 nan 0.000 0.483 278 D N 3.622 124.150 120.400 0.213 0.000 2.417 278 D HA 0.016 4.659 4.640 0.005 0.000 0.250 278 D C 1.202 177.547 176.300 0.075 0.000 1.166 278 D CA 0.088 54.158 54.000 0.116 0.000 0.881 278 D CB 1.022 41.864 40.800 0.070 0.000 1.164 278 D HN 0.669 nan 8.370 nan 0.000 0.467 279 E N 2.796 123.015 120.200 0.031 0.000 2.273 279 E HA -0.243 4.111 4.350 0.005 0.000 0.198 279 E C 1.723 178.313 176.600 -0.016 0.000 1.002 279 E CA 0.837 57.257 56.400 0.033 0.000 0.828 279 E CB 0.038 29.752 29.700 0.024 0.000 0.747 279 E HN 0.606 nan 8.360 nan 0.000 0.491 280 K N 0.119 120.434 120.400 -0.142 0.000 2.362 280 K HA -0.151 4.172 4.320 0.005 0.000 0.200 280 K C 0.992 177.466 176.600 -0.209 0.000 1.046 280 K CA 1.179 57.330 56.287 -0.228 0.000 0.952 280 K CB -0.104 32.172 32.500 -0.374 0.000 0.753 280 K HN 0.147 nan 8.250 nan 0.000 0.466 281 Y N 1.268 121.597 120.300 0.048 0.000 2.482 281 Y HA 0.218 4.771 4.550 0.005 0.000 0.270 281 Y C 1.770 177.716 175.900 0.076 0.000 1.152 281 Y CA -0.361 57.773 58.100 0.055 0.000 1.292 281 Y CB -0.014 38.480 38.460 0.056 0.000 1.070 281 Y HN -0.085 nan 8.280 nan 0.000 0.528 282 L N 0.294 121.640 121.223 0.206 0.000 2.079 282 L HA -0.164 4.179 4.340 0.005 0.000 0.210 282 L C -0.428 176.512 176.870 0.115 0.000 1.081 282 L CA 1.282 56.239 54.840 0.197 0.000 0.752 282 L CB -1.698 40.466 42.059 0.175 0.000 0.896 282 L HN 0.158 nan 8.230 nan 0.000 0.433 283 P HA -0.179 nan 4.420 nan 0.000 0.215 283 P C 1.320 178.648 177.300 0.047 0.000 1.153 283 P CA 1.366 64.485 63.100 0.032 0.000 0.853 283 P CB 0.068 31.785 31.700 0.028 0.000 0.788 284 E N -0.814 119.443 120.200 0.095 0.000 2.106 284 E HA -0.093 4.260 4.350 0.005 0.000 0.192 284 E C 2.002 178.663 176.600 0.101 0.000 0.984 284 E CA 0.780 57.238 56.400 0.096 0.000 0.806 284 E CB -0.548 29.228 29.700 0.126 0.000 0.750 284 E HN 0.230 nan 8.360 nan 0.000 0.458 285 L N 0.895 122.205 121.223 0.145 0.000 2.093 285 L HA -0.160 4.183 4.340 0.005 0.000 0.208 285 L C 2.370 179.350 176.870 0.184 0.000 1.085 285 L CA 1.103 56.056 54.840 0.189 0.000 0.755 285 L CB -0.240 41.981 42.059 0.272 0.000 0.904 285 L HN 0.022 nan 8.230 nan 0.000 0.435 286 K N 0.111 120.537 120.400 0.043 0.000 2.025 286 K HA -0.116 4.207 4.320 0.005 0.000 0.207 286 K C 2.261 178.820 176.600 -0.069 0.000 1.049 286 K CA 1.327 57.490 56.287 -0.207 0.000 0.933 286 K CB -0.240 32.017 32.500 -0.405 0.000 0.714 286 K HN 0.258 nan 8.250 nan 0.000 0.438 287 A N 1.452 124.260 122.820 -0.020 0.000 1.933 287 A HA -0.163 4.160 4.320 0.005 0.000 0.218 287 A C 2.078 179.685 177.584 0.039 0.000 1.175 287 A CA 1.181 53.221 52.037 0.005 0.000 0.628 287 A CB -0.471 18.538 19.000 0.015 0.000 0.814 287 A HN 0.246 nan 8.150 nan 0.000 0.444 288 L N -0.308 120.954 121.223 0.064 0.000 2.056 288 L HA -0.006 4.337 4.340 0.005 0.000 0.207 288 L C 2.628 179.563 176.870 0.109 0.000 1.078 288 L CA 2.133 57.023 54.840 0.085 0.000 0.749 288 L CB -0.841 41.272 42.059 0.090 0.000 0.901 288 L HN 0.324 nan 8.230 nan 0.000 0.433 289 A N -0.864 122.030 122.820 0.124 0.000 1.902 289 A HA -0.284 4.040 4.320 0.005 0.000 0.217 289 A C 2.273 179.924 177.584 0.111 0.000 1.181 289 A CA 1.806 53.930 52.037 0.146 0.000 0.623 289 A CB -0.756 18.362 19.000 0.196 0.000 0.818 289 A HN 0.593 nan 8.150 nan 0.000 0.443 290 Q N -0.199 119.639 119.800 0.064 0.000 2.050 290 Q HA -0.235 4.109 4.340 0.005 0.000 0.202 290 Q C 2.220 178.257 176.000 0.062 0.000 0.980 290 Q CA 2.425 58.253 55.803 0.043 0.000 0.840 290 Q CB -0.488 28.255 28.738 0.008 0.000 0.898 290 Q HN 0.744 nan 8.270 nan 0.000 0.424 291 Q N -0.463 119.379 119.800 0.071 0.000 2.061 291 Q HA -0.175 4.168 4.340 0.005 0.000 0.204 291 Q C 2.073 178.149 176.000 0.127 0.000 0.984 291 Q CA 1.786 57.638 55.803 0.082 0.000 0.846 291 Q CB -0.193 28.592 28.738 0.079 0.000 0.902 291 Q HN 0.535 nan 8.270 nan 0.000 0.421 292 L N -0.129 121.202 121.223 0.180 0.000 2.141 292 L HA -0.177 4.167 4.340 0.005 0.000 0.209 292 L C 2.602 179.624 176.870 0.254 0.000 1.094 292 L CA 0.817 55.843 54.840 0.311 0.000 0.763 292 L CB -0.299 41.977 42.059 0.362 0.000 0.908 292 L HN 0.365 nan 8.230 nan 0.000 0.437 293 M N -1.130 118.570 119.600 0.167 0.000 2.175 293 M HA -0.164 4.319 4.480 0.005 0.000 0.264 293 M C 2.330 178.645 176.300 0.025 0.000 1.063 293 M CA 1.352 56.714 55.300 0.104 0.000 1.119 293 M CB -0.217 32.437 32.600 0.089 0.000 1.377 293 M HN 0.251 nan 8.290 nan 0.000 0.415 294 Q N 0.162 119.980 119.800 0.030 0.000 2.083 294 Q HA -0.150 4.193 4.340 0.005 0.000 0.198 294 Q C 1.747 177.725 176.000 -0.037 0.000 0.969 294 Q CA 1.371 57.172 55.803 -0.003 0.000 0.838 294 Q CB -0.564 28.181 28.738 0.012 0.000 0.900 294 Q HN 0.596 nan 8.270 nan 0.000 0.436 295 E N 0.439 120.636 120.200 -0.005 0.000 2.097 295 E HA -0.158 4.195 4.350 0.005 0.000 0.196 295 E C 0.745 177.198 176.600 -0.245 0.000 1.000 295 E CA 0.831 57.211 56.400 -0.033 0.000 0.804 295 E CB 0.363 30.151 29.700 0.146 0.000 0.740 295 E HN 0.039 nan 8.360 nan 0.000 0.454 296 R N 0.000 120.258 120.500 -0.404 0.000 2.786 296 R HA 0.000 4.343 4.340 0.005 0.000 0.208 296 R CA 0.000 55.718 56.100 -0.637 0.000 0.921 296 R CB 0.000 29.477 30.300 -1.371 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535