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 1svc_1_P DATA FIRST_RESID 43 DATA SEQUENCE PYLQILEQPK QRGFRFRYVA EGPSHGGLPG ASSEKNKKSY PQVKICNYVG DATA SEQUENCE PAKVIVQLVT NGKNIHLHAH SLVGKHCEDG ICTVTAGPKD MVVGFANLGI DATA SEQUENCE LHVTKKKVFE TLEARMTEAC IRGYNPGLLV HPDLAYLQAE GGGDRQLGDR DATA SEQUENCE EKELIRQAAL QQTKEMDLSV VRLMFTAFLP DSTGSFTRRL EPVVSDAIYD DATA SEQUENCE SKAPNASNLK IVRMDRTAGC VTGGEEIYLL CDKVQKDDIQ IRFYEEEENG DATA SEQUENCE GVWEGFGDFS PTDVHRQFAI VFKTPKYKDI NITKPASVFV QLRRKSDLET DATA SEQUENCE SEPKPFLYYP E 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 43 P HA 0.000 nan 4.420 nan 0.000 0.216 43 P C 0.000 177.429 177.300 0.215 0.000 1.155 43 P CA 0.000 63.200 63.100 0.167 0.000 0.800 43 P CB 0.000 31.758 31.700 0.097 0.000 0.726 44 Y N 0.540 120.837 120.300 -0.006 0.000 2.512 44 Y HA 0.728 5.281 4.550 0.004 0.000 0.348 44 Y C -1.233 174.652 175.900 -0.024 0.000 0.990 44 Y CA -1.779 56.311 58.100 -0.017 0.000 1.033 44 Y CB 1.322 39.773 38.460 -0.013 0.000 1.259 44 Y HN 0.431 nan 8.280 nan 0.000 0.461 45 L N 4.057 125.212 121.223 -0.114 0.000 2.307 45 L HA 0.574 4.917 4.340 0.004 0.000 0.282 45 L C -0.474 176.292 176.870 -0.174 0.000 1.051 45 L CA -0.406 54.324 54.840 -0.185 0.000 0.804 45 L CB 1.463 43.471 42.059 -0.084 0.000 1.197 45 L HN 0.982 nan 8.230 nan 0.000 0.431 46 Q N 3.999 123.662 119.800 -0.229 0.000 2.484 46 Q HA 0.511 4.853 4.340 0.004 0.000 0.285 46 Q C -1.648 174.274 176.000 -0.131 0.000 1.097 46 Q CA -0.849 54.869 55.803 -0.141 0.000 0.802 46 Q CB 2.271 30.901 28.738 -0.181 0.000 1.444 46 Q HN 0.716 nan 8.270 nan 0.000 0.429 47 I N 3.841 124.366 120.570 -0.075 0.000 2.307 47 I HA 0.106 4.279 4.170 0.004 0.000 0.289 47 I C 0.695 176.770 176.117 -0.069 0.000 1.021 47 I CA -0.260 60.988 61.300 -0.088 0.000 1.224 47 I CB 1.139 39.125 38.000 -0.023 0.000 1.376 47 I HN 0.772 nan 8.210 nan 0.000 0.470 48 L N 4.829 125.997 121.223 -0.091 0.000 2.044 48 L HA 0.041 4.383 4.340 0.004 0.000 0.205 48 L C 0.973 177.819 176.870 -0.040 0.000 1.075 48 L CA 1.381 56.181 54.840 -0.067 0.000 0.747 48 L CB 0.123 42.133 42.059 -0.082 0.000 0.903 48 L HN 0.591 nan 8.230 nan 0.000 0.435 49 E N -0.228 119.950 120.200 -0.037 0.000 2.265 49 E HA 0.163 4.516 4.350 0.004 0.000 0.262 49 E C -0.886 175.718 176.600 0.007 0.000 0.889 49 E CA -0.672 55.721 56.400 -0.011 0.000 0.789 49 E CB 1.074 30.770 29.700 -0.007 0.000 1.221 49 E HN 0.019 nan 8.360 nan 0.000 0.414 50 Q N 3.424 123.235 119.800 0.019 0.000 2.492 50 Q HA 0.246 4.588 4.340 0.004 0.000 0.238 50 Q C -2.094 173.932 176.000 0.043 0.000 1.045 50 Q CA -1.350 54.477 55.803 0.041 0.000 0.934 50 Q CB 0.587 29.349 28.738 0.040 0.000 1.276 50 Q HN 0.479 nan 8.270 nan 0.000 0.521 51 P HA 0.139 nan 4.420 nan 0.000 0.281 51 P C -0.713 176.608 177.300 0.035 0.000 1.249 51 P CA -0.447 62.674 63.100 0.035 0.000 0.810 51 P CB 0.859 32.573 31.700 0.024 0.000 1.008 52 K N 2.724 123.140 120.400 0.027 0.000 2.419 52 K HA -0.046 4.276 4.320 0.004 0.000 0.282 52 K C 1.482 178.139 176.600 0.095 0.000 1.056 52 K CA 0.188 56.506 56.287 0.052 0.000 1.035 52 K CB 0.289 32.817 32.500 0.045 0.000 0.921 52 K HN 0.361 nan 8.250 nan 0.000 0.472 53 Q N 2.919 122.789 119.800 0.116 0.000 1.956 53 Q HA -0.186 4.156 4.340 0.004 0.000 0.208 53 Q C 0.247 176.403 176.000 0.259 0.000 0.998 53 Q CA 1.696 57.613 55.803 0.190 0.000 0.855 53 Q CB -0.040 28.828 28.738 0.217 0.000 0.928 53 Q HN 0.485 nan 8.270 nan 0.000 0.418 54 R N -1.791 118.828 120.500 0.197 0.000 2.598 54 R HA 0.417 4.760 4.340 0.004 0.000 0.279 54 R C 0.440 176.823 176.300 0.139 0.000 0.984 54 R CA 0.584 56.783 56.100 0.165 0.000 0.999 54 R CB 1.589 31.932 30.300 0.072 0.000 1.114 54 R HN 0.430 nan 8.270 nan 0.000 0.493 55 G N 1.026 109.903 108.800 0.129 0.000 2.612 55 G HA2 -0.255 3.708 3.960 0.004 0.000 0.200 55 G HA3 -0.255 3.708 3.960 0.004 0.000 0.200 55 G C -0.336 174.674 174.900 0.183 0.000 1.053 55 G CA -0.446 44.730 45.100 0.126 0.000 0.707 55 G HN 0.431 nan 8.290 nan 0.000 0.497 56 F N 3.247 123.248 119.950 0.085 0.000 2.444 56 F HA 0.693 5.223 4.527 0.004 0.000 0.331 56 F C 0.797 176.659 175.800 0.104 0.000 1.167 56 F CA -0.269 57.801 58.000 0.117 0.000 1.262 56 F CB 0.806 39.910 39.000 0.173 0.000 1.196 56 F HN 0.333 nan 8.300 nan 0.000 0.583 57 R N 5.427 125.509 120.500 -0.697 0.000 2.409 57 R HA 0.343 4.685 4.340 0.004 0.000 0.313 57 R C -1.647 174.353 176.300 -0.500 0.000 0.953 57 R CA -0.681 55.124 56.100 -0.492 0.000 0.849 57 R CB 0.339 30.438 30.300 -0.335 0.000 1.171 57 R HN 0.388 nan 8.270 nan 0.000 0.458 58 F N 2.896 122.598 119.950 -0.414 0.000 2.518 58 F HA 0.331 4.861 4.527 0.005 0.000 0.359 58 F C 0.870 176.456 175.800 -0.357 0.000 1.118 58 F CA -0.481 57.322 58.000 -0.328 0.000 1.287 58 F CB 0.339 39.216 39.000 -0.205 0.000 1.132 58 F HN 0.313 nan 8.300 nan 0.000 0.587 59 R N 2.189 122.615 120.500 -0.122 0.000 2.562 59 R HA 0.314 4.657 4.340 0.004 0.000 0.298 59 R C -1.093 175.109 176.300 -0.164 0.000 0.961 59 R CA -0.972 55.029 56.100 -0.164 0.000 0.881 59 R CB 1.302 31.553 30.300 -0.081 0.000 1.159 59 R HN 0.470 nan 8.270 nan 0.000 0.450 60 Y N 0.443 120.719 120.300 -0.039 0.000 2.336 60 Y HA -0.064 4.488 4.550 0.004 0.000 0.331 60 Y C 2.123 178.030 175.900 0.011 0.000 1.211 60 Y CA -0.050 58.043 58.100 -0.011 0.000 1.346 60 Y CB 0.447 38.874 38.460 -0.055 0.000 1.271 60 Y HN 0.290 nan 8.280 nan 0.000 0.538 61 V N 1.860 121.877 119.914 0.173 0.000 2.252 61 V HA -0.454 3.668 4.120 0.004 0.000 0.255 61 V C 2.180 178.339 176.094 0.108 0.000 1.071 61 V CA 2.493 64.861 62.300 0.113 0.000 1.050 61 V CB -1.337 30.545 31.823 0.098 0.000 0.654 61 V HN 1.021 nan 8.190 nan 0.000 0.448 62 A N -0.619 122.268 122.820 0.112 0.000 1.917 62 A HA -0.294 4.029 4.320 0.004 0.000 0.219 62 A C 2.056 179.699 177.584 0.099 0.000 1.182 62 A CA 2.022 54.110 52.037 0.084 0.000 0.633 62 A CB -0.640 18.392 19.000 0.054 0.000 0.819 62 A HN 0.682 nan 8.150 nan 0.000 0.448 63 E N -0.702 119.568 120.200 0.117 0.000 2.501 63 E HA 0.190 4.542 4.350 0.004 0.000 0.203 63 E C 1.059 177.818 176.600 0.265 0.000 1.072 63 E CA 0.135 56.615 56.400 0.133 0.000 0.885 63 E CB -0.510 29.195 29.700 0.008 0.000 0.813 63 E HN 0.818 nan 8.360 nan 0.000 0.556 64 G N 0.989 109.896 108.800 0.178 0.000 2.796 64 G HA2 -0.199 3.764 3.960 0.004 0.000 0.571 64 G HA3 -0.199 3.764 3.960 0.004 0.000 0.571 64 G C -2.327 172.671 174.900 0.163 0.000 1.370 64 G CA -0.395 44.791 45.100 0.144 0.000 0.856 64 G HN 0.058 nan 8.290 nan 0.000 0.538 65 P HA 0.266 nan 4.420 nan 0.000 0.268 65 P C 1.034 178.355 177.300 0.034 0.000 1.248 65 P CA 0.667 63.812 63.100 0.074 0.000 0.851 65 P CB 0.734 32.460 31.700 0.044 0.000 1.238 66 S N 0.052 115.705 115.700 -0.079 0.000 2.859 66 S HA 0.056 4.529 4.470 0.004 0.000 0.245 66 S C 0.924 175.364 174.600 -0.266 0.000 1.008 66 S CA -0.028 58.082 58.200 -0.150 0.000 1.089 66 S CB -1.044 62.057 63.200 -0.165 0.000 0.798 66 S HN 0.268 nan 8.310 nan 0.000 0.477 67 H N 0.896 120.005 119.070 0.065 0.000 2.486 67 H HA 0.328 4.887 4.556 0.004 0.000 0.287 67 H C 1.380 176.774 175.328 0.110 0.000 1.010 67 H CA 0.912 56.999 56.048 0.066 0.000 1.324 67 H CB 0.636 30.416 29.762 0.031 0.000 1.446 67 H HN 0.530 nan 8.280 nan 0.000 0.537 68 G N -0.884 108.071 108.800 0.258 0.000 2.345 68 G HA2 0.297 4.259 3.960 0.004 0.000 0.310 68 G HA3 0.297 4.259 3.960 0.004 0.000 0.310 68 G C -0.805 174.335 174.900 0.401 0.000 1.476 68 G CA -0.418 44.859 45.100 0.295 0.000 0.978 68 G HN 0.422 nan 8.290 nan 0.000 0.656 69 G N -1.002 107.966 108.800 0.281 0.000 2.417 69 G HA2 0.707 4.670 3.960 0.004 0.000 0.334 69 G HA3 0.707 4.670 3.960 0.004 0.000 0.334 69 G C -0.260 174.515 174.900 -0.208 0.000 1.150 69 G CA -0.615 44.551 45.100 0.110 0.000 0.923 69 G HN 1.517 nan 8.290 nan 0.000 0.485 70 L N 3.568 124.351 121.223 -0.733 0.000 2.462 70 L HA 0.377 4.719 4.340 0.004 0.000 0.272 70 L C -1.674 175.020 176.870 -0.294 0.000 1.166 70 L CA -1.411 52.826 54.840 -1.005 0.000 0.880 70 L CB 0.254 41.758 42.059 -0.924 0.000 1.142 70 L HN 0.293 nan 8.230 nan 0.000 0.473 71 P HA 0.391 nan 4.420 nan 0.000 0.284 71 P C -0.515 176.755 177.300 -0.051 0.000 1.292 71 P CA -0.559 62.484 63.100 -0.094 0.000 0.800 71 P CB 1.011 32.663 31.700 -0.079 0.000 1.188 72 G N -1.413 107.353 108.800 -0.056 0.000 2.531 72 G HA2 0.427 4.390 3.960 0.004 0.000 0.313 72 G HA3 0.427 4.390 3.960 0.004 0.000 0.313 72 G C 0.902 175.793 174.900 -0.015 0.000 1.238 72 G CA -0.104 44.986 45.100 -0.016 0.000 0.994 72 G HN 0.450 nan 8.290 nan 0.000 0.493 73 A N -0.454 122.366 122.820 -0.001 0.000 2.067 73 A HA 0.227 4.550 4.320 0.004 0.000 0.217 73 A C 1.775 179.355 177.584 -0.007 0.000 1.156 73 A CA 1.179 53.218 52.037 0.004 0.000 0.683 73 A CB -0.728 18.279 19.000 0.013 0.000 0.808 73 A HN 1.172 nan 8.150 nan 0.000 0.455 74 S N 0.770 116.459 115.700 -0.020 0.000 2.533 74 S HA 0.277 4.749 4.470 0.004 0.000 0.282 74 S C 0.740 175.323 174.600 -0.029 0.000 1.304 74 S CA 0.141 58.327 58.200 -0.024 0.000 1.063 74 S CB 1.088 64.270 63.200 -0.028 0.000 0.881 74 S HN 0.662 nan 8.310 nan 0.000 0.493 75 S N 0.314 116.001 115.700 -0.020 0.000 2.557 75 S HA 0.085 4.558 4.470 0.004 0.000 0.223 75 S C 0.353 174.942 174.600 -0.018 0.000 0.969 75 S CA -0.698 57.491 58.200 -0.018 0.000 0.927 75 S CB -0.672 62.521 63.200 -0.012 0.000 0.806 75 S HN 0.904 nan 8.310 nan 0.000 0.489 76 E N 2.113 122.301 120.200 -0.021 0.000 2.529 76 E HA 0.043 4.395 4.350 0.004 0.000 0.259 76 E C -0.604 175.984 176.600 -0.020 0.000 0.966 76 E CA -0.030 56.359 56.400 -0.018 0.000 0.937 76 E CB 0.266 29.954 29.700 -0.019 0.000 0.923 76 E HN 0.293 nan 8.360 nan 0.000 0.468 77 K N 2.527 122.920 120.400 -0.013 0.000 2.414 77 K HA -0.025 4.298 4.320 0.004 0.000 0.272 77 K C 0.109 176.700 176.600 -0.014 0.000 0.993 77 K CA -0.122 56.158 56.287 -0.011 0.000 0.964 77 K CB 0.189 32.686 32.500 -0.004 0.000 0.925 77 K HN 0.551 nan 8.250 nan 0.000 0.487 78 N N 1.783 120.475 118.700 -0.014 0.000 2.740 78 N HA -0.162 4.580 4.740 0.004 0.000 0.248 78 N C -1.333 174.164 175.510 -0.022 0.000 1.062 78 N CA 1.234 54.276 53.050 -0.014 0.000 0.704 78 N CB -0.489 37.994 38.487 -0.007 0.000 0.968 78 N HN 0.464 nan 8.380 nan 0.000 0.547 79 K N 0.217 120.594 120.400 -0.039 0.000 2.565 79 K HA 0.244 4.566 4.320 0.004 0.000 0.249 79 K C 0.730 177.265 176.600 -0.109 0.000 0.958 79 K CA -0.649 55.603 56.287 -0.059 0.000 0.806 79 K CB 2.061 34.530 32.500 -0.052 0.000 1.194 79 K HN -0.149 nan 8.250 nan 0.000 0.434 80 K N 1.131 121.434 120.400 -0.161 0.000 2.486 80 K HA -0.013 4.310 4.320 0.004 0.000 0.194 80 K C -0.437 175.852 176.600 -0.518 0.000 1.033 80 K CA 0.508 56.615 56.287 -0.299 0.000 1.004 80 K CB -0.183 32.134 32.500 -0.305 0.000 0.798 80 K HN 0.813 nan 8.250 nan 0.000 0.495 81 S N 0.117 115.585 115.700 -0.387 0.000 4.617 81 S HA -0.253 4.220 4.470 0.004 0.000 0.411 81 S C -0.521 173.834 174.600 -0.407 0.000 0.799 81 S CA 0.440 58.457 58.200 -0.305 0.000 1.231 81 S CB -1.531 61.581 63.200 -0.146 0.000 2.302 81 S HN 0.201 nan 8.310 nan 0.000 0.325 82 Y N 3.687 123.978 120.300 -0.015 0.000 2.420 82 Y HA 0.602 5.155 4.550 0.004 0.000 0.334 82 Y C -1.758 174.145 175.900 0.005 0.000 1.094 82 Y CA -2.584 55.513 58.100 -0.006 0.000 1.126 82 Y CB 0.980 39.436 38.460 -0.007 0.000 1.217 82 Y HN 0.405 nan 8.280 nan 0.000 0.462 83 P HA -0.019 nan 4.420 nan 0.000 0.266 83 P C -1.222 176.160 177.300 0.137 0.000 1.195 83 P CA 0.158 63.335 63.100 0.129 0.000 0.768 83 P CB 0.811 32.592 31.700 0.136 0.000 0.838 84 Q N 0.726 120.544 119.800 0.030 0.000 2.394 84 Q HA 0.606 4.948 4.340 0.004 0.000 0.273 84 Q C -0.821 175.085 176.000 -0.157 0.000 1.089 84 Q CA -1.096 54.676 55.803 -0.052 0.000 0.812 84 Q CB 2.600 31.300 28.738 -0.064 0.000 1.353 84 Q HN 0.189 nan 8.270 nan 0.000 0.438 85 V N 1.345 121.123 119.914 -0.226 0.000 3.046 85 V HA 0.614 4.737 4.120 0.004 0.000 0.316 85 V C -0.797 175.157 176.094 -0.234 0.000 1.104 85 V CA -0.766 61.357 62.300 -0.296 0.000 1.006 85 V CB 2.328 33.878 31.823 -0.455 0.000 1.058 85 V HN 0.631 nan 8.190 nan 0.000 0.440 86 K N 2.112 122.376 120.400 -0.226 0.000 2.553 86 K HA 0.537 4.860 4.320 0.004 0.000 0.250 86 K C -1.661 174.789 176.600 -0.251 0.000 0.953 86 K CA -0.602 55.550 56.287 -0.223 0.000 0.800 86 K CB 1.816 34.195 32.500 -0.201 0.000 1.243 86 K HN 0.631 nan 8.250 nan 0.000 0.435 87 I N 4.813 125.241 120.570 -0.237 0.000 2.278 87 I HA 0.144 4.317 4.170 0.004 0.000 0.296 87 I C -0.187 175.778 176.117 -0.254 0.000 1.121 87 I CA -0.681 60.482 61.300 -0.228 0.000 1.267 87 I CB 0.355 38.253 38.000 -0.171 0.000 1.447 87 I HN 0.489 nan 8.210 nan 0.000 0.509 88 C N 6.215 125.284 119.300 -0.385 0.000 2.593 88 C HA 0.187 4.650 4.460 0.004 0.000 0.409 88 C C 0.940 175.854 174.990 -0.126 0.000 1.304 88 C CA -0.303 58.502 59.018 -0.356 0.000 2.007 88 C CB -0.408 26.882 27.740 -0.749 0.000 2.614 88 C HN 0.887 nan 8.230 nan 0.000 0.585 89 N N 1.020 119.741 118.700 0.035 0.000 2.929 89 N HA -0.186 4.557 4.740 0.004 0.000 0.246 89 N C -0.585 175.024 175.510 0.164 0.000 1.111 89 N CA 0.227 53.359 53.050 0.135 0.000 0.679 89 N CB -1.686 36.915 38.487 0.190 0.000 1.008 89 N HN 0.877 nan 8.380 nan 0.000 0.559 90 Y N -0.564 119.734 120.300 -0.003 0.000 2.668 90 Y HA -0.237 4.315 4.550 0.004 0.000 0.406 90 Y C 0.492 176.400 175.900 0.014 0.000 1.031 90 Y CA 0.863 58.961 58.100 -0.002 0.000 1.524 90 Y CB -0.056 38.404 38.460 0.000 0.000 1.020 90 Y HN 0.126 nan 8.280 nan 0.000 0.492 91 V N 3.783 123.858 119.914 0.269 0.000 3.164 91 V HA 0.685 4.808 4.120 0.004 0.000 0.313 91 V C 0.775 176.999 176.094 0.215 0.000 1.188 91 V CA -0.933 61.489 62.300 0.204 0.000 1.058 91 V CB 1.841 33.741 31.823 0.127 0.000 1.110 91 V HN 0.949 nan 8.190 nan 0.000 0.453 92 G N 0.735 109.641 108.800 0.176 0.000 2.368 92 G HA2 0.201 4.164 3.960 0.004 0.000 0.233 92 G HA3 0.201 4.164 3.960 0.004 0.000 0.233 92 G C -2.365 172.664 174.900 0.215 0.000 1.267 92 G CA -0.541 44.669 45.100 0.184 0.000 0.873 92 G HN 0.619 nan 8.290 nan 0.000 0.539 93 P HA -0.034 nan 4.420 nan 0.000 0.140 93 P C 0.590 177.990 177.300 0.167 0.000 0.817 93 P CA 0.857 64.060 63.100 0.171 0.000 1.248 93 P CB -0.518 31.308 31.700 0.211 0.000 1.542 94 A N 3.107 125.970 122.820 0.071 0.000 2.448 94 A HA 0.102 4.424 4.320 0.004 0.000 0.239 94 A C 0.636 178.110 177.584 -0.183 0.000 1.080 94 A CA 0.050 52.099 52.037 0.020 0.000 0.779 94 A CB 0.179 19.195 19.000 0.027 0.000 1.026 94 A HN 0.353 nan 8.150 nan 0.000 0.499 95 K N 1.503 121.805 120.400 -0.163 0.000 2.404 95 K HA 0.484 4.807 4.320 0.004 0.000 0.257 95 K C -0.969 175.656 176.600 0.042 0.000 1.026 95 K CA -0.493 55.681 56.287 -0.188 0.000 0.951 95 K CB 0.552 32.895 32.500 -0.262 0.000 1.203 95 K HN 0.566 nan 8.250 nan 0.000 0.446 96 V N 4.283 124.207 119.914 0.017 0.000 2.407 96 V HA 0.498 4.620 4.120 0.004 0.000 0.278 96 V C 0.167 176.347 176.094 0.144 0.000 1.037 96 V CA -0.900 61.465 62.300 0.107 0.000 0.900 96 V CB 0.312 32.213 31.823 0.130 0.000 0.983 96 V HN 0.687 nan 8.190 nan 0.000 0.459 97 I N 2.441 123.079 120.570 0.113 0.000 2.797 97 I HA 0.944 5.117 4.170 0.004 0.000 0.307 97 I C -0.732 175.363 176.117 -0.036 0.000 1.033 97 I CA -1.083 60.214 61.300 -0.005 0.000 1.071 97 I CB 2.388 40.227 38.000 -0.268 0.000 1.255 97 I HN 0.370 nan 8.210 nan 0.000 0.445 98 V N 3.608 123.434 119.914 -0.147 0.000 2.588 98 V HA 0.522 4.645 4.120 0.004 0.000 0.304 98 V C -0.425 175.492 176.094 -0.295 0.000 1.042 98 V CA -0.426 61.648 62.300 -0.378 0.000 0.877 98 V CB 1.338 32.858 31.823 -0.505 0.000 0.996 98 V HN 0.836 nan 8.190 nan 0.000 0.425 99 Q N 3.193 122.794 119.800 -0.332 0.000 2.394 99 Q HA 0.638 4.980 4.340 0.004 0.000 0.273 99 Q C -1.350 174.508 176.000 -0.237 0.000 1.089 99 Q CA -0.807 54.872 55.803 -0.206 0.000 0.812 99 Q CB 3.212 31.875 28.738 -0.125 0.000 1.353 99 Q HN 0.624 nan 8.270 nan 0.000 0.438 100 L N 2.922 124.045 121.223 -0.168 0.000 2.278 100 L HA 0.401 4.744 4.340 0.004 0.000 0.287 100 L C -0.135 176.689 176.870 -0.076 0.000 1.072 100 L CA -0.608 54.128 54.840 -0.173 0.000 0.819 100 L CB 0.621 42.568 42.059 -0.186 0.000 1.176 100 L HN 0.413 nan 8.230 nan 0.000 0.435 101 V N 0.091 119.953 119.914 -0.087 0.000 3.103 101 V HA 0.700 4.822 4.120 0.004 0.000 0.318 101 V C 0.345 176.471 176.094 0.053 0.000 1.114 101 V CA -0.685 61.605 62.300 -0.015 0.000 1.020 101 V CB 1.687 33.469 31.823 -0.067 0.000 1.085 101 V HN 0.749 nan 8.190 nan 0.000 0.446 102 T N -0.380 114.220 114.554 0.078 0.000 2.788 102 T HA 0.300 4.653 4.350 0.004 0.000 0.287 102 T C 0.319 175.039 174.700 0.033 0.000 1.007 102 T CA 0.314 62.477 62.100 0.105 0.000 1.005 102 T CB 0.474 69.371 68.868 0.048 0.000 1.012 102 T HN 0.910 nan 8.240 nan 0.000 0.530 103 N N -0.426 118.293 118.700 0.031 0.000 2.328 103 N HA 0.296 5.038 4.740 0.004 0.000 0.247 103 N C 0.468 175.989 175.510 0.018 0.000 1.165 103 N CA -0.347 52.702 53.050 -0.002 0.000 0.873 103 N CB -0.048 38.417 38.487 -0.036 0.000 1.125 103 N HN 0.865 nan 8.380 nan 0.000 0.513 104 G N -0.171 108.648 108.800 0.032 0.000 2.588 104 G HA2 0.076 4.038 3.960 0.004 0.000 0.281 104 G HA3 0.076 4.038 3.960 0.004 0.000 0.281 104 G C 0.780 175.696 174.900 0.028 0.000 1.236 104 G CA -0.474 44.653 45.100 0.045 0.000 0.969 104 G HN 0.262 nan 8.290 nan 0.000 0.504 105 K N -0.424 119.995 120.400 0.032 0.000 2.020 105 K HA -0.093 4.230 4.320 0.004 0.000 0.212 105 K C 0.385 176.977 176.600 -0.015 0.000 1.050 105 K CA 1.050 57.344 56.287 0.013 0.000 0.929 105 K CB -0.173 32.339 32.500 0.019 0.000 0.714 105 K HN 0.476 nan 8.250 nan 0.000 0.443 106 N N 1.168 119.862 118.700 -0.011 0.000 2.456 106 N HA 0.172 4.915 4.740 0.004 0.000 0.288 106 N C -0.374 174.960 175.510 -0.293 0.000 1.059 106 N CA -0.257 52.712 53.050 -0.135 0.000 0.946 106 N CB 1.373 39.806 38.487 -0.089 0.000 1.150 106 N HN 0.106 nan 8.380 nan 0.000 0.479 107 I N 1.765 122.124 120.570 -0.352 0.000 2.634 107 I HA 0.061 4.233 4.170 0.004 0.000 0.284 107 I C 0.004 175.768 176.117 -0.588 0.000 1.124 107 I CA 0.397 61.511 61.300 -0.311 0.000 1.417 107 I CB 0.173 38.055 38.000 -0.197 0.000 1.396 107 I HN 0.413 nan 8.210 nan 0.000 0.571 108 H N 3.755 122.800 119.070 -0.043 0.000 3.079 108 H HA 0.399 4.958 4.556 0.004 0.000 0.356 108 H C -0.864 174.436 175.328 -0.045 0.000 1.221 108 H CA -0.900 55.121 56.048 -0.046 0.000 1.185 108 H CB 1.457 31.185 29.762 -0.056 0.000 1.882 108 H HN 0.399 nan 8.280 nan 0.000 0.543 109 L N 1.869 123.139 121.223 0.079 0.000 2.514 109 L HA 0.029 4.371 4.340 0.004 0.000 0.280 109 L C 0.284 177.167 176.870 0.022 0.000 1.223 109 L CA 0.518 55.380 54.840 0.037 0.000 0.864 109 L CB 0.260 42.335 42.059 0.026 0.000 1.118 109 L HN 0.651 nan 8.230 nan 0.000 0.494 110 H N 1.182 120.213 119.070 -0.065 0.000 2.496 110 H HA 0.283 4.842 4.556 0.004 0.000 0.342 110 H C 0.632 175.895 175.328 -0.108 0.000 1.170 110 H CA 0.171 56.153 56.048 -0.109 0.000 1.274 110 H CB 1.781 31.452 29.762 -0.152 0.000 1.538 110 H HN 0.714 nan 8.280 nan 0.000 0.542 111 A N 2.711 125.524 122.820 -0.012 0.000 2.016 111 A HA -0.042 4.281 4.320 0.004 0.000 0.217 111 A C 0.488 178.185 177.584 0.187 0.000 1.162 111 A CA 0.548 52.611 52.037 0.042 0.000 0.662 111 A CB -0.407 18.554 19.000 -0.065 0.000 0.812 111 A HN 0.687 nan 8.150 nan 0.000 0.450 112 H N 0.224 119.443 119.070 0.248 0.000 2.745 112 H HA 0.438 4.997 4.556 0.004 0.000 0.373 112 H C -0.017 175.263 175.328 -0.080 0.000 1.226 112 H CA -0.273 55.752 56.048 -0.038 0.000 1.435 112 H CB 0.450 30.028 29.762 -0.306 0.000 1.461 112 H HN 0.225 nan 8.280 nan 0.000 0.616 113 S N 0.777 116.494 115.700 0.028 0.000 2.532 113 S HA 0.415 4.887 4.470 0.004 0.000 0.301 113 S C 0.069 174.624 174.600 -0.075 0.000 1.083 113 S CA -0.874 57.314 58.200 -0.020 0.000 1.025 113 S CB 1.586 64.785 63.200 -0.001 0.000 1.056 113 S HN 0.307 nan 8.310 nan 0.000 0.494 114 L N 3.018 124.197 121.223 -0.074 0.000 2.290 114 L HA 0.588 4.931 4.340 0.004 0.000 0.284 114 L C -0.629 176.222 176.870 -0.032 0.000 1.078 114 L CA -0.558 54.232 54.840 -0.082 0.000 0.815 114 L CB 1.033 43.032 42.059 -0.100 0.000 1.162 114 L HN 0.528 nan 8.230 nan 0.000 0.435 115 V N 0.660 120.567 119.914 -0.011 0.000 2.789 115 V HA 1.076 5.199 4.120 0.004 0.000 0.311 115 V C -0.115 176.001 176.094 0.037 0.000 1.073 115 V CA -0.018 62.291 62.300 0.016 0.000 0.921 115 V CB 1.243 33.079 31.823 0.022 0.000 1.009 115 V HN 0.934 nan 8.190 nan 0.000 0.426 116 G N 2.840 111.663 108.800 0.039 0.000 2.398 116 G HA2 0.202 4.164 3.960 0.004 0.000 0.251 116 G HA3 0.202 4.164 3.960 0.004 0.000 0.251 116 G C -0.132 174.793 174.900 0.041 0.000 1.277 116 G CA -0.072 45.058 45.100 0.049 0.000 0.927 116 G HN 0.677 nan 8.290 nan 0.000 0.477 117 K N 0.115 120.548 120.400 0.054 0.000 1.990 117 K HA -0.105 4.218 4.320 0.004 0.000 0.225 117 K C 1.083 177.687 176.600 0.008 0.000 1.053 117 K CA 1.588 57.902 56.287 0.044 0.000 0.982 117 K CB -0.710 31.852 32.500 0.102 0.000 0.734 117 K HN 0.580 nan 8.250 nan 0.000 0.448 118 H N -0.502 118.582 119.070 0.023 0.000 2.557 118 H HA 0.207 4.765 4.556 0.004 0.000 0.236 118 H C -0.443 174.908 175.328 0.038 0.000 1.676 118 H CA -0.415 55.651 56.048 0.030 0.000 1.197 118 H CB -0.227 29.561 29.762 0.043 0.000 1.604 118 H HN 0.092 nan 8.280 nan 0.000 0.509 119 C N 0.483 119.826 119.300 0.071 0.000 2.802 119 C HA 0.468 4.930 4.460 0.004 0.000 0.307 119 C C 0.073 175.078 174.990 0.025 0.000 1.222 119 C CA -0.812 58.238 59.018 0.052 0.000 1.580 119 C CB 2.578 30.341 27.740 0.039 0.000 2.119 119 C HN 0.705 nan 8.230 nan 0.000 0.479 120 E N 0.959 121.177 120.200 0.030 0.000 2.343 120 E HA 0.315 4.667 4.350 0.004 0.000 0.288 120 E C -1.517 175.097 176.600 0.024 0.000 0.907 120 E CA -0.332 56.081 56.400 0.021 0.000 0.792 120 E CB 0.906 30.618 29.700 0.020 0.000 1.275 120 E HN 0.739 nan 8.360 nan 0.000 0.402 121 D N 3.640 124.049 120.400 0.015 0.000 2.697 121 D HA -0.194 4.448 4.640 0.004 0.000 0.238 121 D C 0.827 177.137 176.300 0.016 0.000 1.152 121 D CA 2.065 56.073 54.000 0.012 0.000 0.666 121 D CB -1.388 39.416 40.800 0.008 0.000 1.037 121 D HN 1.028 nan 8.370 nan 0.000 0.423 122 G N -1.347 107.459 108.800 0.011 0.000 2.284 122 G HA2 -0.351 3.612 3.960 0.004 0.000 0.261 122 G HA3 -0.351 3.612 3.960 0.004 0.000 0.261 122 G C 0.482 175.378 174.900 -0.007 0.000 0.997 122 G CA 0.516 45.616 45.100 0.000 0.000 0.621 122 G HN 0.604 nan 8.290 nan 0.000 0.534 123 I N 0.383 120.964 120.570 0.019 0.000 2.607 123 I HA 0.553 4.726 4.170 0.004 0.000 0.305 123 I C 0.506 176.638 176.117 0.025 0.000 0.995 123 I CA -1.069 60.243 61.300 0.020 0.000 1.148 123 I CB 1.938 39.998 38.000 0.099 0.000 1.323 123 I HN 0.198 nan 8.210 nan 0.000 0.461 124 C N 4.034 123.334 119.300 -0.000 0.000 2.322 124 C HA 0.739 5.201 4.460 0.004 0.000 0.324 124 C C -0.004 175.042 174.990 0.092 0.000 1.284 124 C CA 0.062 59.114 59.018 0.057 0.000 1.606 124 C CB 0.195 27.950 27.740 0.024 0.000 2.251 124 C HN 0.866 nan 8.230 nan 0.000 0.502 125 T N 4.964 119.605 114.554 0.144 0.000 2.841 125 T HA 0.636 4.989 4.350 0.004 0.000 0.285 125 T C -0.823 173.959 174.700 0.137 0.000 0.991 125 T CA -0.502 61.670 62.100 0.120 0.000 0.966 125 T CB 1.446 70.367 68.868 0.089 0.000 0.962 125 T HN 0.893 nan 8.240 nan 0.000 0.438 126 V N 2.993 122.933 119.914 0.042 0.000 3.012 126 V HA 0.808 4.930 4.120 0.004 0.000 0.307 126 V C -0.682 175.326 176.094 -0.142 0.000 1.166 126 V CA -0.653 61.579 62.300 -0.114 0.000 0.974 126 V CB 2.619 34.234 31.823 -0.347 0.000 1.040 126 V HN 1.123 nan 8.190 nan 0.000 0.428 127 T N 2.971 117.416 114.554 -0.180 0.000 2.929 127 T HA 0.840 5.192 4.350 0.004 0.000 0.284 127 T C -0.128 174.457 174.700 -0.192 0.000 1.014 127 T CA -0.111 61.867 62.100 -0.204 0.000 1.051 127 T CB 1.699 70.446 68.868 -0.203 0.000 1.028 127 T HN 1.517 nan 8.240 nan 0.000 0.485 128 A N 1.912 124.629 122.820 -0.172 0.000 2.280 128 A HA 0.710 5.033 4.320 0.004 0.000 0.320 128 A C 0.834 178.345 177.584 -0.122 0.000 1.366 128 A CA -0.620 51.317 52.037 -0.166 0.000 0.938 128 A CB -0.349 18.549 19.000 -0.170 0.000 1.157 128 A HN 1.226 nan 8.150 nan 0.000 0.536 129 G N 3.166 111.897 108.800 -0.115 0.000 2.491 129 G HA2 0.396 4.359 3.960 0.004 0.000 0.242 129 G HA3 0.396 4.359 3.960 0.004 0.000 0.242 129 G C -1.437 173.420 174.900 -0.072 0.000 1.266 129 G CA -0.938 44.121 45.100 -0.068 0.000 0.844 129 G HN 0.450 nan 8.290 nan 0.000 0.571 130 P HA -0.120 nan 4.420 nan 0.000 0.216 130 P C 1.377 178.691 177.300 0.024 0.000 1.154 130 P CA 1.192 64.329 63.100 0.062 0.000 0.865 130 P CB 0.254 32.047 31.700 0.155 0.000 0.789 131 K N -0.289 120.120 120.400 0.015 0.000 2.627 131 K HA 0.121 4.443 4.320 0.004 0.000 0.212 131 K C -0.237 176.326 176.600 -0.062 0.000 1.041 131 K CA 0.466 56.756 56.287 0.005 0.000 1.205 131 K CB -0.479 32.031 32.500 0.016 0.000 0.936 131 K HN 0.130 nan 8.250 nan 0.000 0.489 132 D N 0.212 120.537 120.400 -0.125 0.000 3.443 132 D HA 0.064 4.706 4.640 0.004 0.000 0.243 132 D C 0.188 176.358 176.300 -0.216 0.000 1.446 132 D CA -0.066 53.841 54.000 -0.154 0.000 0.880 132 D CB 0.371 41.094 40.800 -0.129 0.000 1.470 132 D HN -0.147 nan 8.370 nan 0.000 0.658 133 M N 0.089 119.514 119.600 -0.292 0.000 2.700 133 M HA 0.069 4.552 4.480 0.004 0.000 0.249 133 M C 0.144 176.291 176.300 -0.255 0.000 1.082 133 M CA 0.790 55.893 55.300 -0.328 0.000 1.077 133 M CB 0.266 32.590 32.600 -0.459 0.000 1.477 133 M HN -0.002 nan 8.290 nan 0.000 0.529 134 V N 0.144 119.921 119.914 -0.227 0.000 2.427 134 V HA 0.368 4.490 4.120 0.004 0.000 0.286 134 V C -0.410 175.529 176.094 -0.259 0.000 1.034 134 V CA -0.709 61.458 62.300 -0.221 0.000 0.893 134 V CB 1.647 33.362 31.823 -0.180 0.000 0.982 134 V HN -0.177 nan 8.190 nan 0.000 0.452 135 V N 4.371 124.090 119.914 -0.324 0.000 2.409 135 V HA 0.641 4.764 4.120 0.004 0.000 0.290 135 V C 0.582 176.284 176.094 -0.654 0.000 1.017 135 V CA -0.401 61.615 62.300 -0.472 0.000 0.841 135 V CB 1.558 33.078 31.823 -0.504 0.000 1.003 135 V HN 0.939 nan 8.190 nan 0.000 0.426 136 G N 2.958 111.422 108.800 -0.560 0.000 2.451 136 G HA2 0.652 4.615 3.960 0.004 0.000 0.303 136 G HA3 0.652 4.615 3.960 0.004 0.000 0.303 136 G C -1.103 173.374 174.900 -0.704 0.000 1.166 136 G CA -0.361 44.459 45.100 -0.467 0.000 0.884 136 G HN 0.437 nan 8.290 nan 0.000 0.514 137 F N 0.874 120.746 119.950 -0.130 0.000 2.375 137 F HA 0.581 5.111 4.527 0.004 0.000 0.361 137 F C 0.607 176.294 175.800 -0.189 0.000 1.117 137 F CA -0.631 57.289 58.000 -0.133 0.000 1.037 137 F CB 2.037 41.017 39.000 -0.032 0.000 1.192 137 F HN 0.564 nan 8.300 nan 0.000 0.452 138 A N 3.173 125.839 122.820 -0.257 0.000 2.318 138 A HA 0.644 4.966 4.320 0.004 0.000 0.324 138 A C 0.094 177.604 177.584 -0.124 0.000 1.170 138 A CA -0.680 51.048 52.037 -0.515 0.000 0.810 138 A CB 0.487 18.829 19.000 -1.096 0.000 1.198 138 A HN 0.785 nan 8.150 nan 0.000 0.484 139 N N 0.224 118.936 118.700 0.020 0.000 2.806 139 N HA -0.109 4.633 4.740 0.004 0.000 0.248 139 N C -1.088 174.460 175.510 0.063 0.000 1.081 139 N CA 0.689 53.779 53.050 0.066 0.000 0.680 139 N CB -1.167 37.350 38.487 0.050 0.000 0.941 139 N HN 0.665 nan 8.380 nan 0.000 0.554 140 L N 0.324 121.567 121.223 0.033 0.000 2.296 140 L HA 0.656 4.998 4.340 0.004 0.000 0.286 140 L C 1.233 178.104 176.870 0.002 0.000 1.023 140 L CA -0.543 54.300 54.840 0.006 0.000 0.812 140 L CB 1.677 43.711 42.059 -0.042 0.000 1.223 140 L HN 0.248 nan 8.230 nan 0.000 0.421 141 G N 3.868 112.722 108.800 0.089 0.000 2.489 141 G HA2 0.723 4.685 3.960 0.004 0.000 0.327 141 G HA3 0.723 4.685 3.960 0.004 0.000 0.327 141 G C -0.917 174.056 174.900 0.122 0.000 1.189 141 G CA -0.526 44.725 45.100 0.252 0.000 0.962 141 G HN 0.472 nan 8.290 nan 0.000 0.486 142 I N 1.221 121.878 120.570 0.146 0.000 2.382 142 I HA 0.187 4.359 4.170 0.004 0.000 0.285 142 I C -0.684 175.302 176.117 -0.219 0.000 1.007 142 I CA -0.717 60.471 61.300 -0.187 0.000 1.142 142 I CB 1.846 39.474 38.000 -0.619 0.000 1.289 142 I HN 0.201 nan 8.210 nan 0.000 0.453 143 L N 7.480 128.589 121.223 -0.190 0.000 2.361 143 L HA 0.220 4.563 4.340 0.004 0.000 0.278 143 L C -0.261 176.399 176.870 -0.349 0.000 1.113 143 L CA 0.253 54.998 54.840 -0.158 0.000 0.849 143 L CB 0.069 42.093 42.059 -0.057 0.000 1.155 143 L HN 0.463 nan 8.230 nan 0.000 0.452 144 H N 3.725 122.495 119.070 -0.500 0.000 2.594 144 H HA 0.431 4.989 4.556 0.004 0.000 0.304 144 H C -0.487 174.699 175.328 -0.237 0.000 1.068 144 H CA -0.506 55.084 56.048 -0.763 0.000 1.308 144 H CB 1.247 30.455 29.762 -0.923 0.000 1.409 144 H HN 0.622 nan 8.280 nan 0.000 0.460 145 V N 5.284 125.335 119.914 0.229 0.000 2.834 145 V HA 0.228 4.350 4.120 0.004 0.000 0.301 145 V C 0.293 176.694 176.094 0.512 0.000 1.066 145 V CA 0.019 62.535 62.300 0.360 0.000 1.052 145 V CB 1.399 33.407 31.823 0.309 0.000 1.021 145 V HN 1.035 nan 8.190 nan 0.000 0.480 146 T N 2.628 117.416 114.554 0.390 0.000 2.882 146 T HA 0.271 4.623 4.350 0.004 0.000 0.287 146 T C 0.947 175.804 174.700 0.262 0.000 1.014 146 T CA -0.050 62.261 62.100 0.353 0.000 1.049 146 T CB 0.952 69.941 68.868 0.202 0.000 1.001 146 T HN 0.760 nan 8.240 nan 0.000 0.525 147 K N 0.705 121.240 120.400 0.225 0.000 2.032 147 K HA -0.088 4.234 4.320 0.004 0.000 0.209 147 K C 2.154 178.825 176.600 0.119 0.000 1.048 147 K CA 1.397 57.779 56.287 0.159 0.000 0.927 147 K CB -0.130 32.448 32.500 0.129 0.000 0.712 147 K HN 0.582 nan 8.250 nan 0.000 0.441 148 K N -0.001 120.462 120.400 0.105 0.000 2.442 148 K HA -0.093 4.230 4.320 0.004 0.000 0.198 148 K C 1.046 177.706 176.600 0.100 0.000 1.044 148 K CA 0.944 57.282 56.287 0.086 0.000 0.948 148 K CB 0.168 32.707 32.500 0.064 0.000 0.762 148 K HN 0.052 nan 8.250 nan 0.000 0.472 149 K N 0.253 120.723 120.400 0.116 0.000 2.478 149 K HA 0.107 4.430 4.320 0.004 0.000 0.205 149 K C 1.100 177.768 176.600 0.113 0.000 1.033 149 K CA -0.104 56.250 56.287 0.112 0.000 1.091 149 K CB 0.960 33.522 32.500 0.104 0.000 0.844 149 K HN -0.123 nan 8.250 nan 0.000 0.507 150 V N 1.001 120.988 119.914 0.122 0.000 2.287 150 V HA -0.278 3.845 4.120 0.004 0.000 0.248 150 V C 1.882 178.033 176.094 0.096 0.000 1.053 150 V CA 1.877 64.236 62.300 0.097 0.000 1.027 150 V CB -0.465 31.404 31.823 0.077 0.000 0.646 150 V HN 0.348 nan 8.190 nan 0.000 0.447 151 F N 2.204 122.155 119.950 0.002 0.000 2.031 151 F HA -0.238 4.292 4.527 0.004 0.000 0.295 151 F C 2.603 178.404 175.800 0.002 0.000 1.133 151 F CA 2.306 60.302 58.000 -0.007 0.000 1.188 151 F CB -0.712 38.285 39.000 -0.006 0.000 0.974 151 F HN 0.415 nan 8.300 nan 0.000 0.473 152 E N -1.295 118.763 120.200 -0.236 0.000 2.267 152 E HA -0.180 4.173 4.350 0.004 0.000 0.197 152 E C 1.776 178.238 176.600 -0.229 0.000 0.998 152 E CA 1.666 57.867 56.400 -0.331 0.000 0.830 152 E CB -0.837 28.823 29.700 -0.067 0.000 0.751 152 E HN 0.423 nan 8.360 nan 0.000 0.491 153 T N 1.230 115.707 114.554 -0.128 0.000 2.939 153 T HA 0.066 4.419 4.350 0.004 0.000 0.254 153 T C 1.760 176.401 174.700 -0.097 0.000 1.041 153 T CA 0.128 62.186 62.100 -0.070 0.000 1.142 153 T CB -0.077 68.797 68.868 0.010 0.000 0.874 153 T HN 0.115 nan 8.240 nan 0.000 0.452 154 L N 1.117 122.269 121.223 -0.120 0.000 2.017 154 L HA -0.119 4.223 4.340 0.004 0.000 0.208 154 L C 2.692 179.472 176.870 -0.151 0.000 1.073 154 L CA 1.802 56.577 54.840 -0.109 0.000 0.745 154 L CB -0.317 41.690 42.059 -0.086 0.000 0.894 154 L HN 0.368 nan 8.230 nan 0.000 0.432 155 E N -0.297 119.726 120.200 -0.294 0.000 2.051 155 E HA -0.257 4.096 4.350 0.004 0.000 0.192 155 E C 2.067 178.561 176.600 -0.177 0.000 0.991 155 E CA 1.264 57.487 56.400 -0.296 0.000 0.799 155 E CB -0.037 29.318 29.700 -0.575 0.000 0.748 155 E HN 0.585 nan 8.360 nan 0.000 0.449 156 A N 0.965 123.686 122.820 -0.165 0.000 1.933 156 A HA -0.192 4.131 4.320 0.004 0.000 0.218 156 A C 2.148 179.694 177.584 -0.064 0.000 1.175 156 A CA 1.662 53.639 52.037 -0.099 0.000 0.628 156 A CB -0.455 18.497 19.000 -0.081 0.000 0.814 156 A HN 0.127 nan 8.150 nan 0.000 0.444 157 R N -0.543 119.924 120.500 -0.056 0.000 2.092 157 R HA 0.034 4.376 4.340 0.004 0.000 0.231 157 R C 2.089 178.375 176.300 -0.022 0.000 1.119 157 R CA 1.840 57.924 56.100 -0.027 0.000 0.970 157 R CB -0.461 29.831 30.300 -0.014 0.000 0.864 157 R HN 0.598 nan 8.270 nan 0.000 0.440 158 M N -1.007 118.572 119.600 -0.035 0.000 2.099 158 M HA -0.112 4.371 4.480 0.004 0.000 0.262 158 M C 1.994 178.277 176.300 -0.029 0.000 1.067 158 M CA 2.070 57.356 55.300 -0.022 0.000 1.124 158 M CB -0.422 32.164 32.600 -0.023 0.000 1.353 158 M HN 0.105 nan 8.290 nan 0.000 0.410 159 T N 0.345 114.874 114.554 -0.043 0.000 2.624 159 T HA -0.186 4.166 4.350 0.004 0.000 0.268 159 T C 1.802 176.474 174.700 -0.047 0.000 1.041 159 T CA 1.484 63.558 62.100 -0.043 0.000 1.159 159 T CB -0.328 68.511 68.868 -0.048 0.000 0.863 159 T HN 0.337 nan 8.240 nan 0.000 0.434 160 E N 0.890 121.061 120.200 -0.047 0.000 2.058 160 E HA -0.112 4.241 4.350 0.004 0.000 0.194 160 E C 2.554 179.103 176.600 -0.086 0.000 0.997 160 E CA 1.354 57.718 56.400 -0.060 0.000 0.801 160 E CB -0.486 29.189 29.700 -0.041 0.000 0.746 160 E HN 0.496 nan 8.360 nan 0.000 0.450 161 A N 0.293 123.088 122.820 -0.043 0.000 2.019 161 A HA -0.180 4.143 4.320 0.004 0.000 0.219 161 A C 2.592 180.140 177.584 -0.060 0.000 1.164 161 A CA 1.308 53.330 52.037 -0.024 0.000 0.644 161 A CB -0.751 18.289 19.000 0.066 0.000 0.805 161 A HN 0.343 nan 8.150 nan 0.000 0.449 162 C N -1.017 118.248 119.300 -0.057 0.000 2.466 162 C HA 0.038 4.500 4.460 0.004 0.000 0.278 162 C C 2.501 177.440 174.990 -0.085 0.000 1.288 162 C CA 0.838 59.818 59.018 -0.064 0.000 1.722 162 C CB -1.082 26.627 27.740 -0.051 0.000 2.017 162 C HN 0.645 nan 8.230 nan 0.000 0.488 163 I N 0.073 120.586 120.570 -0.095 0.000 2.546 163 I HA -0.126 4.047 4.170 0.004 0.000 0.255 163 I C 2.501 178.512 176.117 -0.177 0.000 1.163 163 I CA 1.294 62.531 61.300 -0.104 0.000 1.457 163 I CB -0.348 37.599 38.000 -0.088 0.000 1.092 163 I HN 0.338 nan 8.210 nan 0.000 0.434 164 R N 0.333 120.660 120.500 -0.290 0.000 2.290 164 R HA 0.165 4.507 4.340 0.004 0.000 0.197 164 R C 1.248 177.192 176.300 -0.592 0.000 0.913 164 R CA 0.614 56.369 56.100 -0.576 0.000 1.040 164 R CB 0.426 30.146 30.300 -0.967 0.000 0.992 164 R HN 0.386 nan 8.270 nan 0.000 0.500 165 G N 1.105 109.750 108.800 -0.257 0.000 2.176 165 G HA2 -0.265 3.697 3.960 0.004 0.000 0.252 165 G HA3 -0.265 3.697 3.960 0.004 0.000 0.252 165 G C -0.492 174.534 174.900 0.210 0.000 1.024 165 G CA -0.112 44.966 45.100 -0.037 0.000 0.755 165 G HN 0.245 nan 8.290 nan 0.000 0.507 166 Y N 0.825 121.160 120.300 0.058 0.000 2.714 166 Y HA 0.321 4.874 4.550 0.004 0.000 0.333 166 Y C 1.118 177.071 175.900 0.088 0.000 1.220 166 Y CA -1.334 56.840 58.100 0.124 0.000 1.513 166 Y CB -0.665 37.838 38.460 0.072 0.000 1.435 166 Y HN 0.402 nan 8.280 nan 0.000 0.489 167 N N 0.579 119.436 118.700 0.261 0.000 2.725 167 N HA -0.209 4.533 4.740 0.004 0.000 0.251 167 N C -2.142 173.409 175.510 0.069 0.000 1.031 167 N CA 0.673 53.795 53.050 0.120 0.000 0.720 167 N CB -0.706 37.822 38.487 0.070 0.000 0.930 167 N HN 0.361 nan 8.380 nan 0.000 0.543 168 P HA -0.118 nan 4.420 nan 0.000 0.218 168 P C 1.654 178.952 177.300 -0.003 0.000 1.149 168 P CA 1.731 64.838 63.100 0.010 0.000 0.817 168 P CB -0.057 31.623 31.700 -0.035 0.000 0.785 169 G N 0.645 109.437 108.800 -0.014 0.000 2.418 169 G HA2 -0.176 3.786 3.960 0.004 0.000 0.217 169 G HA3 -0.176 3.786 3.960 0.004 0.000 0.217 169 G C 1.644 176.542 174.900 -0.002 0.000 1.158 169 G CA 0.326 45.421 45.100 -0.009 0.000 0.771 169 G HN 0.150 nan 8.290 nan 0.000 0.545 170 L N 0.063 121.281 121.223 -0.008 0.000 1.993 170 L HA 0.096 4.438 4.340 0.004 0.000 0.206 170 L C 2.931 179.780 176.870 -0.035 0.000 1.074 170 L CA 1.223 56.044 54.840 -0.031 0.000 0.746 170 L CB -0.892 41.147 42.059 -0.033 0.000 0.896 170 L HN 0.234 nan 8.230 nan 0.000 0.435 171 L N -1.487 119.731 121.223 -0.008 0.000 2.376 171 L HA -0.098 4.244 4.340 0.004 0.000 0.219 171 L C 1.904 178.809 176.870 0.060 0.000 1.133 171 L CA 0.230 55.078 54.840 0.014 0.000 0.816 171 L CB -0.340 41.730 42.059 0.019 0.000 0.933 171 L HN 0.106 nan 8.230 nan 0.000 0.449 172 V N -2.566 117.385 119.914 0.061 0.000 3.264 172 V HA 0.165 4.288 4.120 0.004 0.000 0.217 172 V C -0.160 176.015 176.094 0.135 0.000 1.236 172 V CA -0.100 62.253 62.300 0.089 0.000 1.287 172 V CB 0.419 32.279 31.823 0.062 0.000 1.241 172 V HN 0.332 nan 8.190 nan 0.000 0.518 173 H N 0.883 119.959 119.070 0.011 0.000 3.087 173 H HA 0.315 4.874 4.556 0.004 0.000 0.348 173 H C -2.380 172.943 175.328 -0.008 0.000 1.092 173 H CA -1.131 54.925 56.048 0.014 0.000 1.285 173 H CB 2.836 32.605 29.762 0.013 0.000 1.875 173 H HN -0.055 nan 8.280 nan 0.000 0.512 174 P HA -0.160 nan 4.420 nan 0.000 0.220 174 P C 0.382 177.786 177.300 0.173 0.000 1.144 174 P CA 1.109 64.258 63.100 0.081 0.000 0.800 174 P CB 0.473 32.176 31.700 0.004 0.000 0.772 175 D N -0.617 120.018 120.400 0.391 0.000 2.363 175 D HA 0.031 4.673 4.640 0.004 0.000 0.220 175 D C 1.512 177.840 176.300 0.048 0.000 0.994 175 D CA 0.565 54.693 54.000 0.212 0.000 0.890 175 D CB -0.258 40.601 40.800 0.098 0.000 0.906 175 D HN 0.280 nan 8.370 nan 0.000 0.530 176 L N -0.081 121.083 121.223 -0.098 0.000 2.741 176 L HA 0.321 4.663 4.340 0.004 0.000 0.237 176 L C 2.009 178.553 176.870 -0.544 0.000 1.178 176 L CA -0.209 54.333 54.840 -0.496 0.000 0.973 176 L CB 0.078 41.966 42.059 -0.284 0.000 1.255 176 L HN -0.100 nan 8.230 nan 0.000 0.498 177 A N 0.835 123.514 122.820 -0.234 0.000 1.948 177 A HA -0.270 4.052 4.320 0.004 0.000 0.220 177 A C 2.087 179.625 177.584 -0.075 0.000 1.177 177 A CA 2.026 54.008 52.037 -0.092 0.000 0.636 177 A CB -0.691 18.322 19.000 0.022 0.000 0.815 177 A HN 0.638 nan 8.150 nan 0.000 0.449 178 Y N -1.247 119.079 120.300 0.043 0.000 2.274 178 Y HA 0.007 4.559 4.550 0.004 0.000 0.290 178 Y C 1.613 177.536 175.900 0.038 0.000 1.145 178 Y CA 0.922 59.044 58.100 0.037 0.000 1.203 178 Y CB -0.960 37.516 38.460 0.026 0.000 0.984 178 Y HN 0.127 nan 8.280 nan 0.000 0.533 179 L N 1.138 122.157 121.223 -0.340 0.000 2.642 179 L HA -0.122 4.220 4.340 0.004 0.000 0.236 179 L C 1.317 178.170 176.870 -0.027 0.000 1.169 179 L CA 0.577 55.339 54.840 -0.130 0.000 0.851 179 L CB -0.561 41.330 42.059 -0.280 0.000 0.968 179 L HN 0.418 nan 8.230 nan 0.000 0.453 180 Q N 0.765 120.569 119.800 0.006 0.000 2.286 180 Q HA 0.070 4.412 4.340 0.004 0.000 0.290 180 Q C 1.069 177.138 176.000 0.115 0.000 1.049 180 Q CA 0.621 56.473 55.803 0.081 0.000 0.923 180 Q CB 0.535 29.328 28.738 0.092 0.000 1.183 180 Q HN 0.335 nan 8.270 nan 0.000 0.383 181 A N 3.394 126.305 122.820 0.152 0.000 2.816 181 A HA -0.277 4.045 4.320 0.004 0.000 0.270 181 A C -0.470 177.145 177.584 0.052 0.000 1.413 181 A CA 1.986 54.098 52.037 0.126 0.000 0.866 181 A CB -1.545 17.570 19.000 0.192 0.000 1.032 181 A HN 0.841 nan 8.150 nan 0.000 0.642 182 E N -4.017 116.200 120.200 0.028 0.000 2.460 182 E HA 0.658 5.011 4.350 0.004 0.000 0.277 182 E C 0.822 177.417 176.600 -0.007 0.000 1.010 182 E CA -0.387 56.026 56.400 0.021 0.000 0.838 182 E CB 1.362 31.104 29.700 0.070 0.000 1.448 182 E HN 1.233 nan 8.360 nan 0.000 0.462 183 G N -0.461 108.343 108.800 0.006 0.000 3.514 183 G HA2 0.099 4.061 3.960 0.004 0.000 0.197 183 G HA3 0.099 4.061 3.960 0.004 0.000 0.197 183 G C 0.404 175.296 174.900 -0.013 0.000 1.098 183 G CA 0.184 45.280 45.100 -0.006 0.000 0.884 183 G HN 1.257 nan 8.290 nan 0.000 0.433 184 G N 0.845 109.627 108.800 -0.029 0.000 2.675 184 G HA2 0.363 4.326 3.960 0.004 0.000 0.196 184 G HA3 0.363 4.326 3.960 0.004 0.000 0.196 184 G C 1.101 175.982 174.900 -0.031 0.000 0.679 184 G CA 0.815 45.899 45.100 -0.027 0.000 0.886 184 G HN 1.961 nan 8.290 nan 0.000 0.320 185 G N 1.670 110.444 108.800 -0.043 0.000 2.317 185 G HA2 0.371 4.334 3.960 0.004 0.000 0.286 185 G HA3 0.371 4.334 3.960 0.004 0.000 0.286 185 G C 0.912 175.795 174.900 -0.029 0.000 0.839 185 G CA 1.394 46.469 45.100 -0.042 0.000 1.389 185 G HN 2.075 nan 8.290 nan 0.000 0.344 186 D N 0.605 120.989 120.400 -0.026 0.000 3.031 186 D HA -0.289 4.353 4.640 0.004 0.000 0.180 186 D C 2.141 178.434 176.300 -0.012 0.000 1.571 186 D CA 2.043 56.032 54.000 -0.018 0.000 2.057 186 D CB -0.692 40.097 40.800 -0.017 0.000 1.356 186 D HN 0.398 nan 8.370 nan 0.000 0.442 187 R N -0.176 120.317 120.500 -0.012 0.000 2.094 187 R HA -0.134 4.208 4.340 0.004 0.000 0.239 187 R C 2.217 178.515 176.300 -0.004 0.000 1.137 187 R CA 2.172 58.267 56.100 -0.008 0.000 0.943 187 R CB -0.800 29.494 30.300 -0.010 0.000 0.850 187 R HN 0.517 nan 8.270 nan 0.000 0.433 188 Q N -0.292 119.506 119.800 -0.003 0.000 2.319 188 Q HA 0.167 4.510 4.340 0.004 0.000 0.209 188 Q C -0.375 175.633 176.000 0.015 0.000 0.884 188 Q CA -0.122 55.684 55.803 0.006 0.000 0.938 188 Q CB 0.461 29.204 28.738 0.008 0.000 1.098 188 Q HN 0.003 nan 8.270 nan 0.000 0.517 189 L N 1.124 122.352 121.223 0.007 0.000 2.325 189 L HA 0.440 4.782 4.340 0.004 0.000 0.284 189 L C 0.364 177.243 176.870 0.015 0.000 1.089 189 L CA -0.003 54.846 54.840 0.014 0.000 0.836 189 L CB 0.503 42.561 42.059 -0.001 0.000 1.184 189 L HN 0.057 nan 8.230 nan 0.000 0.444 190 G N 2.551 111.366 108.800 0.026 0.000 2.531 190 G HA2 0.209 4.172 3.960 0.004 0.000 0.313 190 G HA3 0.209 4.172 3.960 0.004 0.000 0.313 190 G C 0.265 175.176 174.900 0.018 0.000 1.238 190 G CA -0.355 44.756 45.100 0.018 0.000 0.994 190 G HN 0.644 nan 8.290 nan 0.000 0.493 191 D N -0.529 119.878 120.400 0.012 0.000 2.133 191 D HA -0.148 4.495 4.640 0.004 0.000 0.195 191 D C 2.351 178.659 176.300 0.013 0.000 0.997 191 D CA 1.073 55.080 54.000 0.011 0.000 0.840 191 D CB -0.031 40.773 40.800 0.007 0.000 0.947 191 D HN 0.356 nan 8.370 nan 0.000 0.452 192 R N 1.590 122.099 120.500 0.016 0.000 2.082 192 R HA -0.153 4.189 4.340 0.004 0.000 0.234 192 R C 1.894 178.207 176.300 0.022 0.000 1.136 192 R CA 1.852 57.962 56.100 0.017 0.000 0.935 192 R CB -0.690 29.623 30.300 0.021 0.000 0.842 192 R HN 0.246 nan 8.270 nan 0.000 0.430 193 E N 1.123 121.350 120.200 0.046 0.000 2.118 193 E HA -0.239 4.114 4.350 0.004 0.000 0.195 193 E C 1.816 178.423 176.600 0.011 0.000 0.992 193 E CA 1.467 57.890 56.400 0.037 0.000 0.804 193 E CB -0.352 29.383 29.700 0.058 0.000 0.741 193 E HN 0.475 nan 8.360 nan 0.000 0.458 194 K N 0.608 121.015 120.400 0.013 0.000 2.009 194 K HA -0.186 4.137 4.320 0.004 0.000 0.210 194 K C 2.231 178.840 176.600 0.015 0.000 1.049 194 K CA 1.587 57.879 56.287 0.009 0.000 0.929 194 K CB -0.111 32.395 32.500 0.010 0.000 0.714 194 K HN -0.023 nan 8.250 nan 0.000 0.440 195 E N 1.303 121.512 120.200 0.015 0.000 2.153 195 E HA -0.096 4.257 4.350 0.004 0.000 0.194 195 E C 1.798 178.409 176.600 0.018 0.000 0.988 195 E CA 0.892 57.305 56.400 0.021 0.000 0.811 195 E CB -0.147 29.561 29.700 0.014 0.000 0.746 195 E HN 0.199 nan 8.360 nan 0.000 0.466 196 L N -0.127 121.091 121.223 -0.008 0.000 2.093 196 L HA -0.127 4.216 4.340 0.004 0.000 0.208 196 L C 2.252 179.138 176.870 0.026 0.000 1.085 196 L CA 0.891 55.713 54.840 -0.030 0.000 0.755 196 L CB -0.253 41.734 42.059 -0.119 0.000 0.904 196 L HN 0.232 nan 8.230 nan 0.000 0.435 197 I N -0.744 119.840 120.570 0.022 0.000 2.315 197 I HA -0.287 3.886 4.170 0.004 0.000 0.248 197 I C 2.753 178.902 176.117 0.054 0.000 1.117 197 I CA 0.983 62.300 61.300 0.028 0.000 1.404 197 I CB -0.294 37.706 38.000 -0.001 0.000 1.071 197 I HN 0.231 nan 8.210 nan 0.000 0.419 198 R N 0.643 121.187 120.500 0.074 0.000 2.092 198 R HA -0.163 4.180 4.340 0.004 0.000 0.231 198 R C 2.317 178.728 176.300 0.184 0.000 1.119 198 R CA 1.186 57.381 56.100 0.159 0.000 0.970 198 R CB 0.023 30.415 30.300 0.153 0.000 0.864 198 R HN 0.330 nan 8.270 nan 0.000 0.440 199 Q N -0.121 119.747 119.800 0.112 0.000 2.119 199 Q HA -0.097 4.245 4.340 0.004 0.000 0.201 199 Q C 1.991 178.052 176.000 0.102 0.000 0.972 199 Q CA 1.616 57.476 55.803 0.095 0.000 0.847 199 Q CB -0.137 28.649 28.738 0.079 0.000 0.903 199 Q HN 0.427 nan 8.270 nan 0.000 0.433 200 A N 1.025 123.913 122.820 0.114 0.000 1.898 200 A HA 0.053 4.376 4.320 0.004 0.000 0.214 200 A C 2.355 179.983 177.584 0.072 0.000 1.183 200 A CA 1.495 53.584 52.037 0.088 0.000 0.622 200 A CB -0.623 18.439 19.000 0.103 0.000 0.824 200 A HN 0.335 nan 8.150 nan 0.000 0.444 201 A N 0.220 123.115 122.820 0.125 0.000 1.851 201 A HA -0.132 4.191 4.320 0.004 0.000 0.216 201 A C 2.167 179.930 177.584 0.298 0.000 1.195 201 A CA 1.693 53.839 52.037 0.182 0.000 0.622 201 A CB -0.879 18.206 19.000 0.141 0.000 0.831 201 A HN 0.471 nan 8.150 nan 0.000 0.444 202 L N -0.697 120.725 121.223 0.331 0.000 2.013 202 L HA -0.309 4.033 4.340 0.004 0.000 0.212 202 L C 2.957 179.825 176.870 -0.003 0.000 1.073 202 L CA 2.119 56.983 54.840 0.040 0.000 0.753 202 L CB -0.628 41.379 42.059 -0.088 0.000 0.890 202 L HN 0.652 nan 8.230 nan 0.000 0.432 203 Q N -0.020 119.783 119.800 0.004 0.000 2.084 203 Q HA -0.260 4.082 4.340 0.004 0.000 0.202 203 Q C 2.135 178.086 176.000 -0.081 0.000 0.978 203 Q CA 1.808 57.587 55.803 -0.041 0.000 0.844 203 Q CB 0.021 28.735 28.738 -0.039 0.000 0.898 203 Q HN 0.601 nan 8.270 nan 0.000 0.426 204 Q N -0.480 119.267 119.800 -0.087 0.000 2.302 204 Q HA -0.047 4.295 4.340 0.004 0.000 0.202 204 Q C 2.084 178.026 176.000 -0.098 0.000 0.936 204 Q CA 1.394 57.106 55.803 -0.151 0.000 0.886 204 Q CB 0.196 28.813 28.738 -0.202 0.000 0.986 204 Q HN 0.540 nan 8.270 nan 0.000 0.487 205 T N -0.453 114.090 114.554 -0.018 0.000 2.881 205 T HA -0.098 4.255 4.350 0.004 0.000 0.270 205 T C 1.678 176.362 174.700 -0.027 0.000 1.068 205 T CA 0.715 62.815 62.100 -0.000 0.000 1.131 205 T CB 0.023 68.961 68.868 0.117 0.000 0.871 205 T HN 0.002 nan 8.240 nan 0.000 0.479 206 K N 1.492 121.870 120.400 -0.037 0.000 2.097 206 K HA -0.006 4.316 4.320 0.004 0.000 0.205 206 K C 2.259 178.832 176.600 -0.044 0.000 1.050 206 K CA 1.454 57.718 56.287 -0.038 0.000 0.938 206 K CB -0.233 32.242 32.500 -0.043 0.000 0.718 206 K HN 0.709 nan 8.250 nan 0.000 0.442 207 E N 0.614 120.774 120.200 -0.066 0.000 2.170 207 E HA -0.049 4.304 4.350 0.004 0.000 0.191 207 E C 0.565 177.123 176.600 -0.071 0.000 0.981 207 E CA -0.327 56.034 56.400 -0.065 0.000 0.830 207 E CB -0.263 29.387 29.700 -0.083 0.000 0.775 207 E HN 0.011 nan 8.360 nan 0.000 0.470 208 M N 2.932 122.464 119.600 -0.113 0.000 2.290 208 M HA -0.135 4.347 4.480 0.004 0.000 0.459 208 M C -0.602 175.629 176.300 -0.115 0.000 1.487 208 M CA 0.453 55.646 55.300 -0.179 0.000 0.793 208 M CB 0.121 32.594 32.600 -0.212 0.000 2.031 208 M HN -0.191 nan 8.290 nan 0.000 0.525 209 D N 5.232 125.577 120.400 -0.092 0.000 2.428 209 D HA 0.173 4.815 4.640 0.004 0.000 0.221 209 D C 0.686 177.034 176.300 0.080 0.000 1.123 209 D CA -0.106 53.906 54.000 0.019 0.000 0.869 209 D CB 0.440 41.277 40.800 0.061 0.000 1.032 209 D HN 0.786 nan 8.370 nan 0.000 0.506 210 L N 2.448 123.717 121.223 0.077 0.000 2.549 210 L HA -0.096 4.246 4.340 0.004 0.000 0.229 210 L C 1.984 179.005 176.870 0.251 0.000 1.158 210 L CA 0.590 55.497 54.840 0.110 0.000 0.842 210 L CB -0.330 41.826 42.059 0.162 0.000 0.952 210 L HN 0.327 nan 8.230 nan 0.000 0.452 211 S N -1.849 113.976 115.700 0.208 0.000 2.524 211 S HA 0.111 4.583 4.470 0.004 0.000 0.216 211 S C 0.387 175.094 174.600 0.179 0.000 0.987 211 S CA -0.285 58.011 58.200 0.160 0.000 0.909 211 S CB 0.513 63.783 63.200 0.116 0.000 0.781 211 S HN 0.111 nan 8.310 nan 0.000 0.521 212 V N 1.634 121.669 119.914 0.202 0.000 2.888 212 V HA 0.809 4.932 4.120 0.004 0.000 0.309 212 V C -0.963 175.142 176.094 0.019 0.000 1.114 212 V CA -0.331 61.997 62.300 0.047 0.000 0.940 212 V CB 2.035 33.717 31.823 -0.236 0.000 1.021 212 V HN 0.543 nan 8.190 nan 0.000 0.426 213 V N 4.090 123.955 119.914 -0.082 0.000 3.160 213 V HA 0.811 4.933 4.120 0.004 0.000 0.310 213 V C -0.833 175.152 176.094 -0.182 0.000 1.181 213 V CA -1.039 61.136 62.300 -0.208 0.000 1.047 213 V CB 2.379 33.947 31.823 -0.426 0.000 1.068 213 V HN 0.992 nan 8.190 nan 0.000 0.441 214 R N 0.748 121.142 120.500 -0.176 0.000 2.771 214 R HA 0.739 5.081 4.340 0.004 0.000 0.274 214 R C -1.580 174.579 176.300 -0.235 0.000 0.987 214 R CA -0.845 55.153 56.100 -0.170 0.000 0.908 214 R CB 2.413 32.636 30.300 -0.128 0.000 1.213 214 R HN 0.725 nan 8.270 nan 0.000 0.468 215 L N 2.445 123.498 121.223 -0.284 0.000 2.289 215 L HA 0.534 4.877 4.340 0.004 0.000 0.285 215 L C -0.151 176.342 176.870 -0.627 0.000 1.049 215 L CA -0.288 54.245 54.840 -0.513 0.000 0.804 215 L CB 1.432 43.135 42.059 -0.594 0.000 1.195 215 L HN 0.432 nan 8.230 nan 0.000 0.428 216 M N 3.914 123.096 119.600 -0.697 0.000 2.085 216 M HA 0.479 4.961 4.480 0.004 0.000 0.309 216 M C -1.608 174.304 176.300 -0.646 0.000 0.947 216 M CA -0.454 54.529 55.300 -0.529 0.000 0.918 216 M CB 1.054 33.490 32.600 -0.273 0.000 1.504 216 M HN 0.292 nan 8.290 nan 0.000 0.420 217 F N 2.184 122.050 119.950 -0.140 0.000 2.404 217 F HA 0.556 5.085 4.527 0.004 0.000 0.339 217 F C 0.280 176.006 175.800 -0.123 0.000 1.105 217 F CA -0.410 57.509 58.000 -0.135 0.000 1.087 217 F CB 1.801 40.739 39.000 -0.104 0.000 1.143 217 F HN 0.360 nan 8.300 nan 0.000 0.491 218 T N 1.944 116.516 114.554 0.030 0.000 2.879 218 T HA 0.684 5.037 4.350 0.004 0.000 0.290 218 T C -0.650 173.970 174.700 -0.133 0.000 0.993 218 T CA -0.760 61.262 62.100 -0.130 0.000 0.975 218 T CB 1.597 70.325 68.868 -0.234 0.000 0.981 218 T HN 0.708 nan 8.240 nan 0.000 0.439 219 A N 2.954 125.657 122.820 -0.195 0.000 2.253 219 A HA 0.707 5.029 4.320 0.004 0.000 0.316 219 A C -0.658 176.812 177.584 -0.189 0.000 1.327 219 A CA -0.587 51.384 52.037 -0.110 0.000 0.917 219 A CB -0.276 18.684 19.000 -0.067 0.000 1.162 219 A HN 0.784 nan 8.150 nan 0.000 0.535 220 F N 3.751 123.711 119.950 0.018 0.000 2.377 220 F HA 0.319 4.849 4.527 0.004 0.000 0.360 220 F C 0.429 176.323 175.800 0.157 0.000 1.147 220 F CA -0.148 57.903 58.000 0.085 0.000 1.170 220 F CB 0.538 39.602 39.000 0.107 0.000 1.339 220 F HN 0.408 nan 8.300 nan 0.000 0.552 221 L N 5.415 126.797 121.223 0.265 0.000 2.472 221 L HA 0.319 4.661 4.340 0.004 0.000 0.260 221 L C -2.007 175.055 176.870 0.321 0.000 1.209 221 L CA -2.002 53.000 54.840 0.270 0.000 0.817 221 L CB 0.294 42.445 42.059 0.155 0.000 1.106 221 L HN 0.269 nan 8.230 nan 0.000 0.479 222 P HA 0.198 nan 4.420 nan 0.000 0.285 222 P C -1.153 176.154 177.300 0.011 0.000 1.259 222 P CA -0.347 62.771 63.100 0.030 0.000 0.794 222 P CB 2.246 33.847 31.700 -0.164 0.000 0.940 223 D N 0.470 120.860 120.400 -0.017 0.000 2.855 223 D HA 0.072 4.714 4.640 0.004 0.000 0.257 223 D C 0.603 176.885 176.300 -0.030 0.000 1.542 223 D CA 0.670 54.669 54.000 -0.000 0.000 1.164 223 D CB -0.673 40.143 40.800 0.026 0.000 1.004 223 D HN 0.270 nan 8.370 nan 0.000 0.293 224 S N 0.355 116.033 115.700 -0.037 0.000 2.600 224 S HA 0.246 4.719 4.470 0.004 0.000 0.265 224 S C 0.074 174.627 174.600 -0.079 0.000 1.325 224 S CA -0.390 57.784 58.200 -0.042 0.000 1.002 224 S CB 0.728 63.910 63.200 -0.030 0.000 0.921 224 S HN 0.384 nan 8.310 nan 0.000 0.554 225 T N 0.371 114.885 114.554 -0.066 0.000 2.666 225 T HA 0.358 4.711 4.350 0.004 0.000 0.265 225 T C 1.351 175.978 174.700 -0.120 0.000 1.009 225 T CA 0.214 62.265 62.100 -0.081 0.000 1.238 225 T CB -0.895 67.943 68.868 -0.051 0.000 0.969 225 T HN 1.169 nan 8.240 nan 0.000 0.515 226 G N 3.507 112.190 108.800 -0.196 0.000 3.586 226 G HA2 -0.300 3.663 3.960 0.004 0.000 0.212 226 G HA3 -0.300 3.663 3.960 0.004 0.000 0.212 226 G C 0.461 175.045 174.900 -0.526 0.000 1.411 226 G CA -0.124 44.806 45.100 -0.283 0.000 0.898 226 G HN 1.139 nan 8.290 nan 0.000 0.575 227 S N 1.951 117.464 115.700 -0.313 0.000 2.544 227 S HA 0.435 4.908 4.470 0.004 0.000 0.290 227 S C -0.248 174.161 174.600 -0.317 0.000 1.276 227 S CA 0.242 58.295 58.200 -0.245 0.000 1.075 227 S CB 0.004 63.157 63.200 -0.079 0.000 0.849 227 S HN 0.389 nan 8.310 nan 0.000 0.494 228 F N 2.165 122.149 119.950 0.055 0.000 2.371 228 F HA 0.353 4.883 4.527 0.004 0.000 0.363 228 F C 1.529 177.400 175.800 0.118 0.000 1.122 228 F CA -0.652 57.407 58.000 0.099 0.000 1.129 228 F CB 0.933 39.995 39.000 0.103 0.000 1.173 228 F HN 0.654 nan 8.300 nan 0.000 0.489 229 T N -1.316 113.421 114.554 0.304 0.000 3.028 229 T HA 0.220 4.573 4.350 0.004 0.000 0.262 229 T C 0.549 175.487 174.700 0.397 0.000 0.916 229 T CA -0.399 61.880 62.100 0.299 0.000 0.873 229 T CB 0.306 69.271 68.868 0.162 0.000 1.232 229 T HN 0.159 nan 8.240 nan 0.000 0.529 230 R N 3.173 123.860 120.500 0.312 0.000 2.265 230 R HA 0.595 4.938 4.340 0.004 0.000 0.328 230 R C -0.410 175.953 176.300 0.104 0.000 0.969 230 R CA -0.430 55.791 56.100 0.201 0.000 0.832 230 R CB 1.443 31.815 30.300 0.120 0.000 1.139 230 R HN 0.483 nan 8.270 nan 0.000 0.457 231 R N 1.877 122.321 120.500 -0.094 0.000 2.573 231 R HA 0.537 4.879 4.340 0.004 0.000 0.272 231 R C 0.083 176.263 176.300 -0.199 0.000 1.009 231 R CA -0.624 55.240 56.100 -0.394 0.000 1.059 231 R CB 0.371 29.985 30.300 -1.144 0.000 1.112 231 R HN 0.317 nan 8.270 nan 0.000 0.517 232 L N -0.245 120.871 121.223 -0.178 0.000 2.567 232 L HA 0.382 4.725 4.340 0.004 0.000 0.238 232 L C 0.406 177.219 176.870 -0.096 0.000 1.168 232 L CA -1.141 53.651 54.840 -0.080 0.000 0.817 232 L CB 0.352 42.391 42.059 -0.034 0.000 1.409 232 L HN 0.627 nan 8.230 nan 0.000 0.502 233 E N 1.106 121.284 120.200 -0.037 0.000 2.366 233 E HA 0.142 4.495 4.350 0.004 0.000 0.266 233 E C -2.367 174.209 176.600 -0.040 0.000 1.015 233 E CA -1.394 54.986 56.400 -0.035 0.000 0.906 233 E CB 0.548 30.247 29.700 -0.002 0.000 0.979 233 E HN 0.105 nan 8.360 nan 0.000 0.443 234 P HA 0.035 nan 4.420 nan 0.000 0.269 234 P C -1.160 176.133 177.300 -0.010 0.000 1.215 234 P CA -0.218 62.850 63.100 -0.053 0.000 0.780 234 P CB 0.755 32.410 31.700 -0.076 0.000 0.898 235 V N 3.142 123.076 119.914 0.033 0.000 2.495 235 V HA 0.344 4.467 4.120 0.004 0.000 0.298 235 V C -0.059 176.064 176.094 0.049 0.000 1.031 235 V CA -0.738 61.601 62.300 0.064 0.000 0.871 235 V CB 2.140 34.029 31.823 0.111 0.000 0.988 235 V HN 0.292 nan 8.190 nan 0.000 0.432 236 V N 5.079 124.998 119.914 0.008 0.000 2.427 236 V HA 0.620 4.742 4.120 0.004 0.000 0.286 236 V C 0.651 176.748 176.094 0.005 0.000 1.034 236 V CA 0.145 62.420 62.300 -0.042 0.000 0.893 236 V CB 2.047 33.834 31.823 -0.061 0.000 0.982 236 V HN 1.148 nan 8.190 nan 0.000 0.452 237 S N 4.992 120.687 115.700 -0.008 0.000 2.632 237 S HA 0.400 4.872 4.470 0.004 0.000 0.267 237 S C -0.045 174.556 174.600 0.001 0.000 1.193 237 S CA -0.631 57.593 58.200 0.041 0.000 1.003 237 S CB 0.667 63.913 63.200 0.076 0.000 1.073 237 S HN 0.748 nan 8.310 nan 0.000 0.553 238 D N 0.783 121.193 120.400 0.017 0.000 2.371 238 D HA 0.527 5.170 4.640 0.004 0.000 0.242 238 D C 0.159 176.440 176.300 -0.031 0.000 1.218 238 D CA 0.109 54.117 54.000 0.013 0.000 0.945 238 D CB 0.421 41.248 40.800 0.045 0.000 1.137 238 D HN 0.839 nan 8.370 nan 0.000 0.464 239 A N 0.782 123.568 122.820 -0.057 0.000 2.401 239 A HA 0.391 4.714 4.320 0.004 0.000 0.259 239 A C 0.085 177.526 177.584 -0.240 0.000 1.103 239 A CA -0.214 51.684 52.037 -0.231 0.000 0.789 239 A CB -0.123 18.632 19.000 -0.409 0.000 1.035 239 A HN 0.468 nan 8.150 nan 0.000 0.491 240 I N 2.942 123.380 120.570 -0.220 0.000 2.328 240 I HA 0.233 4.405 4.170 0.004 0.000 0.287 240 I C -1.177 174.973 176.117 0.055 0.000 1.012 240 I CA -0.279 61.029 61.300 0.014 0.000 1.195 240 I CB 0.631 38.693 38.000 0.104 0.000 1.350 240 I HN 0.572 nan 8.210 nan 0.000 0.464 241 Y N 3.668 124.074 120.300 0.177 0.000 2.327 241 Y HA 0.205 4.758 4.550 0.005 0.000 0.336 241 Y C 0.606 176.434 175.900 -0.121 0.000 1.035 241 Y CA -0.810 57.329 58.100 0.064 0.000 1.165 241 Y CB 0.466 38.934 38.460 0.013 0.000 1.181 241 Y HN 0.464 nan 8.280 nan 0.000 0.494 242 D N 1.477 121.592 120.400 -0.475 0.000 2.450 242 D HA -0.058 4.584 4.640 0.004 0.000 0.247 242 D C 1.096 177.186 176.300 -0.350 0.000 1.162 242 D CA 0.398 53.795 54.000 -1.005 0.000 0.879 242 D CB 1.043 40.994 40.800 -1.414 0.000 1.163 242 D HN 0.647 nan 8.370 nan 0.000 0.472 243 S N 3.355 118.913 115.700 -0.236 0.000 2.481 243 S HA -0.144 4.329 4.470 0.004 0.000 0.231 243 S C 1.555 176.083 174.600 -0.119 0.000 0.996 243 S CA 0.441 58.573 58.200 -0.112 0.000 0.942 243 S CB 0.060 63.223 63.200 -0.063 0.000 0.768 243 S HN 0.323 nan 8.310 nan 0.000 0.520 244 K N 2.194 122.491 120.400 -0.172 0.000 2.487 244 K HA 0.434 4.757 4.320 0.004 0.000 0.192 244 K C 0.423 176.971 176.600 -0.086 0.000 1.027 244 K CA 0.177 56.393 56.287 -0.118 0.000 1.054 244 K CB -0.424 31.997 32.500 -0.132 0.000 0.824 244 K HN 0.518 nan 8.250 nan 0.000 0.510 245 A N 1.388 124.148 122.820 -0.101 0.000 2.363 245 A HA 0.293 4.616 4.320 0.004 0.000 0.270 245 A C -1.598 175.960 177.584 -0.044 0.000 1.121 245 A CA -1.267 50.740 52.037 -0.049 0.000 0.800 245 A CB 0.232 19.208 19.000 -0.039 0.000 1.052 245 A HN 0.107 nan 8.150 nan 0.000 0.493 246 P HA -0.212 nan 4.420 nan 0.000 0.216 246 P C 0.660 177.925 177.300 -0.057 0.000 1.150 246 P CA 1.632 64.703 63.100 -0.049 0.000 0.843 246 P CB -0.049 31.627 31.700 -0.040 0.000 0.787 247 N N -0.368 118.305 118.700 -0.044 0.000 2.398 247 N HA 0.113 4.856 4.740 0.004 0.000 0.188 247 N C 0.904 176.362 175.510 -0.088 0.000 1.122 247 N CA 0.413 53.428 53.050 -0.058 0.000 0.866 247 N CB 0.115 38.578 38.487 -0.040 0.000 0.970 247 N HN 0.084 nan 8.380 nan 0.000 0.462 248 A N -0.041 122.731 122.820 -0.080 0.000 2.592 248 A HA 0.229 4.551 4.320 0.004 0.000 0.290 248 A C 0.436 177.975 177.584 -0.075 0.000 0.998 248 A CA -0.466 51.506 52.037 -0.107 0.000 0.983 248 A CB 0.031 18.989 19.000 -0.070 0.000 1.240 248 A HN 0.209 nan 8.150 nan 0.000 0.535 249 S N 0.872 116.530 115.700 -0.069 0.000 2.580 249 S HA 0.127 4.600 4.470 0.004 0.000 0.266 249 S C 0.181 174.755 174.600 -0.043 0.000 1.354 249 S CA -0.319 57.849 58.200 -0.054 0.000 1.008 249 S CB 0.111 63.276 63.200 -0.057 0.000 0.898 249 S HN 0.521 nan 8.310 nan 0.000 0.555 250 N N 2.279 120.965 118.700 -0.024 0.000 2.470 250 N HA 0.202 4.945 4.740 0.004 0.000 0.268 250 N C -0.817 174.683 175.510 -0.017 0.000 1.136 250 N CA 0.088 53.130 53.050 -0.013 0.000 0.961 250 N CB 0.387 38.877 38.487 0.005 0.000 1.067 250 N HN 0.511 nan 8.380 nan 0.000 0.468 251 L N 2.518 123.727 121.223 -0.024 0.000 2.260 251 L HA 0.362 4.705 4.340 0.004 0.000 0.289 251 L C 0.482 177.343 176.870 -0.016 0.000 1.057 251 L CA -0.216 54.608 54.840 -0.028 0.000 0.811 251 L CB 0.574 42.609 42.059 -0.039 0.000 1.184 251 L HN 0.355 nan 8.230 nan 0.000 0.429 252 K N 4.503 124.898 120.400 -0.009 0.000 2.550 252 K HA 0.476 4.798 4.320 0.004 0.000 0.252 252 K C -1.327 175.274 176.600 0.002 0.000 0.943 252 K CA -0.543 55.744 56.287 0.001 0.000 0.806 252 K CB 1.816 34.325 32.500 0.015 0.000 1.289 252 K HN 0.468 nan 8.250 nan 0.000 0.435 253 I N 5.508 126.076 120.570 -0.003 0.000 2.301 253 I HA 0.061 4.234 4.170 0.004 0.000 0.292 253 I C 1.186 177.316 176.117 0.022 0.000 1.046 253 I CA -0.506 60.794 61.300 -0.001 0.000 1.282 253 I CB 1.481 39.472 38.000 -0.015 0.000 1.409 253 I HN 0.534 nan 8.210 nan 0.000 0.484 254 V N 6.619 126.554 119.914 0.034 0.000 2.323 254 V HA -0.055 4.068 4.120 0.004 0.000 0.244 254 V C 0.812 176.932 176.094 0.044 0.000 1.041 254 V CA 1.429 63.752 62.300 0.038 0.000 1.025 254 V CB -0.497 31.351 31.823 0.041 0.000 0.656 254 V HN 0.881 nan 8.190 nan 0.000 0.451 255 R N -1.238 119.295 120.500 0.055 0.000 2.644 255 R HA 0.530 4.873 4.340 0.004 0.000 0.257 255 R C -1.524 174.830 176.300 0.090 0.000 1.082 255 R CA -0.641 55.498 56.100 0.065 0.000 0.927 255 R CB 1.155 31.490 30.300 0.058 0.000 1.258 255 R HN 0.065 nan 8.270 nan 0.000 0.459 256 M N 1.404 121.065 119.600 0.102 0.000 2.644 256 M HA 0.216 4.699 4.480 0.004 0.000 0.316 256 M C 0.106 176.483 176.300 0.128 0.000 1.200 256 M CA -0.788 54.596 55.300 0.140 0.000 0.944 256 M CB 1.849 34.547 32.600 0.165 0.000 1.691 256 M HN 0.763 nan 8.290 nan 0.000 0.471 257 D N 1.403 121.893 120.400 0.149 0.000 2.075 257 D HA 0.019 4.661 4.640 0.004 0.000 0.196 257 D C 0.076 176.421 176.300 0.076 0.000 0.985 257 D CA 1.580 55.640 54.000 0.100 0.000 0.834 257 D CB 0.516 41.382 40.800 0.110 0.000 0.987 257 D HN 0.423 nan 8.370 nan 0.000 0.452 258 R N -0.959 119.605 120.500 0.107 0.000 2.562 258 R HA 0.373 4.715 4.340 0.004 0.000 0.298 258 R C 0.421 176.827 176.300 0.177 0.000 0.961 258 R CA -0.077 56.085 56.100 0.103 0.000 0.881 258 R CB 1.771 32.124 30.300 0.089 0.000 1.159 258 R HN 0.037 nan 8.270 nan 0.000 0.450 259 T N -1.925 112.679 114.554 0.084 0.000 3.105 259 T HA 0.431 4.783 4.350 0.004 0.000 0.253 259 T C 0.391 174.897 174.700 -0.323 0.000 1.047 259 T CA -0.232 61.905 62.100 0.062 0.000 0.944 259 T CB 0.499 69.376 68.868 0.015 0.000 1.016 259 T HN 0.562 nan 8.240 nan 0.000 0.544 260 A N -0.283 122.258 122.820 -0.466 0.000 2.594 260 A HA 0.932 5.255 4.320 0.004 0.000 0.291 260 A C -0.356 176.771 177.584 -0.762 0.000 1.105 260 A CA -0.511 50.938 52.037 -0.981 0.000 0.694 260 A CB 1.435 20.170 19.000 -0.443 0.000 1.291 260 A HN 0.756 nan 8.150 nan 0.000 0.410 261 G N -1.175 106.986 108.800 -1.066 0.000 2.673 261 G HA2 0.523 4.486 3.960 0.004 0.000 0.292 261 G HA3 0.523 4.486 3.960 0.004 0.000 0.292 261 G C -0.765 173.653 174.900 -0.804 0.000 1.450 261 G CA 0.016 44.762 45.100 -0.590 0.000 0.837 261 G HN 1.620 nan 8.290 nan 0.000 0.505 262 C N 0.983 120.085 119.300 -0.331 0.000 2.653 262 C HA 0.261 4.723 4.460 0.004 0.000 0.421 262 C C 2.236 177.292 174.990 0.109 0.000 1.334 262 C CA -0.056 58.931 59.018 -0.051 0.000 1.885 262 C CB 0.062 27.900 27.740 0.163 0.000 2.645 262 C HN 0.636 nan 8.230 nan 0.000 0.601 263 V N 5.032 125.041 119.914 0.157 0.000 2.546 263 V HA -0.197 3.925 4.120 0.004 0.000 0.254 263 V C 2.324 178.522 176.094 0.174 0.000 1.076 263 V CA 2.725 65.133 62.300 0.179 0.000 1.087 263 V CB -0.821 31.007 31.823 0.009 0.000 0.674 263 V HN 1.073 nan 8.190 nan 0.000 0.470 264 T N -2.274 112.364 114.554 0.141 0.000 3.055 264 T HA 0.373 4.726 4.350 0.004 0.000 0.265 264 T C 1.168 175.944 174.700 0.126 0.000 1.111 264 T CA 0.729 62.896 62.100 0.111 0.000 1.118 264 T CB -0.006 68.911 68.868 0.082 0.000 0.909 264 T HN 1.036 nan 8.240 nan 0.000 0.501 265 G N 0.474 109.371 108.800 0.161 0.000 2.615 265 G HA2 0.276 4.238 3.960 0.004 0.000 0.218 265 G HA3 0.276 4.238 3.960 0.004 0.000 0.218 265 G C 0.726 175.667 174.900 0.069 0.000 1.339 265 G CA 0.039 45.213 45.100 0.125 0.000 0.884 265 G HN 1.447 nan 8.290 nan 0.000 0.559 266 G N -1.470 107.355 108.800 0.043 0.000 2.234 266 G HA2 -0.142 3.821 3.960 0.004 0.000 0.260 266 G HA3 -0.142 3.821 3.960 0.004 0.000 0.260 266 G C 0.308 175.213 174.900 0.008 0.000 0.987 266 G CA 1.543 46.662 45.100 0.031 0.000 0.625 266 G HN 1.463 nan 8.290 nan 0.000 0.532 267 E N 1.062 121.259 120.200 -0.005 0.000 2.376 267 E HA 0.459 4.812 4.350 0.004 0.000 0.266 267 E C 0.340 176.884 176.600 -0.094 0.000 1.009 267 E CA 0.010 56.396 56.400 -0.023 0.000 0.902 267 E CB 0.727 30.426 29.700 -0.002 0.000 0.972 267 E HN 0.493 nan 8.360 nan 0.000 0.439 268 E N 3.325 123.485 120.200 -0.068 0.000 2.223 268 E HA 0.231 4.584 4.350 0.004 0.000 0.282 268 E C -0.858 175.679 176.600 -0.105 0.000 1.046 268 E CA -0.112 56.238 56.400 -0.084 0.000 0.857 268 E CB 0.361 30.073 29.700 0.020 0.000 1.055 268 E HN 0.405 nan 8.360 nan 0.000 0.409 269 I N 4.630 125.030 120.570 -0.283 0.000 2.509 269 I HA 0.215 4.388 4.170 0.004 0.000 0.293 269 I C -1.079 175.116 176.117 0.130 0.000 1.020 269 I CA -1.096 60.103 61.300 -0.167 0.000 1.088 269 I CB 1.214 38.964 38.000 -0.417 0.000 1.267 269 I HN 0.534 nan 8.210 nan 0.000 0.430 270 Y N 6.237 126.541 120.300 0.008 0.000 2.454 270 Y HA 0.436 4.988 4.550 0.003 0.000 0.345 270 Y C -0.218 175.762 175.900 0.133 0.000 0.970 270 Y CA -0.690 57.454 58.100 0.074 0.000 1.204 270 Y CB 1.186 39.669 38.460 0.040 0.000 1.122 270 Y HN 0.348 nan 8.280 nan 0.000 0.514 271 L N 5.331 126.711 121.223 0.261 0.000 2.296 271 L HA 0.548 4.890 4.340 0.004 0.000 0.286 271 L C -1.224 175.704 176.870 0.096 0.000 1.023 271 L CA -0.513 54.442 54.840 0.192 0.000 0.812 271 L CB 0.659 42.828 42.059 0.183 0.000 1.223 271 L HN 0.488 nan 8.230 nan 0.000 0.421 272 L N 5.462 126.744 121.223 0.098 0.000 2.307 272 L HA 0.567 4.910 4.340 0.004 0.000 0.282 272 L C -0.217 176.692 176.870 0.065 0.000 1.051 272 L CA -0.616 54.278 54.840 0.090 0.000 0.804 272 L CB 1.378 43.494 42.059 0.096 0.000 1.197 272 L HN 0.817 nan 8.230 nan 0.000 0.431 273 C N -0.703 118.646 119.300 0.081 0.000 3.335 273 C HA 0.610 5.072 4.460 0.004 0.000 0.356 273 C C -0.465 174.616 174.990 0.152 0.000 1.570 273 C CA -1.041 58.015 59.018 0.064 0.000 1.271 273 C CB 1.609 29.342 27.740 -0.011 0.000 1.873 273 C HN 0.644 nan 8.230 nan 0.000 0.439 274 D N 0.655 121.122 120.400 0.111 0.000 2.383 274 D HA 0.276 4.918 4.640 0.004 0.000 0.248 274 D C -0.244 176.093 176.300 0.063 0.000 1.170 274 D CA -0.112 53.999 54.000 0.184 0.000 0.977 274 D CB 0.669 41.527 40.800 0.096 0.000 1.120 274 D HN 0.719 nan 8.370 nan 0.000 0.481 275 K N 0.800 121.205 120.400 0.007 0.000 2.477 275 K HA 0.070 4.392 4.320 0.004 0.000 0.275 275 K C -0.423 176.015 176.600 -0.269 0.000 1.054 275 K CA 0.092 56.112 56.287 -0.446 0.000 1.135 275 K CB -0.224 32.095 32.500 -0.301 0.000 0.854 275 K HN 0.275 nan 8.250 nan 0.000 0.484 276 V N 0.993 120.719 119.914 -0.313 0.000 3.145 276 V HA 0.469 4.591 4.120 0.004 0.000 0.311 276 V C -1.182 174.799 176.094 -0.188 0.000 1.238 276 V CA -1.011 61.173 62.300 -0.194 0.000 1.066 276 V CB 1.894 33.625 31.823 -0.154 0.000 1.144 276 V HN 0.769 nan 8.190 nan 0.000 0.465 277 Q N 0.346 120.073 119.800 -0.122 0.000 2.337 277 Q HA 0.345 4.688 4.340 0.004 0.000 0.264 277 Q C 0.471 176.442 176.000 -0.048 0.000 1.007 277 Q CA -0.641 55.106 55.803 -0.093 0.000 0.727 277 Q CB 2.073 30.765 28.738 -0.077 0.000 1.256 277 Q HN 0.879 nan 8.270 nan 0.000 0.467 278 K N 0.935 121.315 120.400 -0.035 0.000 2.137 278 K HA -0.330 3.993 4.320 0.004 0.000 0.216 278 K C 0.418 177.050 176.600 0.054 0.000 1.052 278 K CA 2.161 58.468 56.287 0.033 0.000 0.939 278 K CB -0.090 32.429 32.500 0.031 0.000 0.724 278 K HN 0.420 nan 8.250 nan 0.000 0.465 279 D N 0.589 120.992 120.400 0.005 0.000 2.183 279 D HA -0.081 4.561 4.640 0.004 0.000 0.203 279 D C 0.394 176.678 176.300 -0.026 0.000 0.969 279 D CA 1.085 55.077 54.000 -0.013 0.000 0.842 279 D CB -0.133 40.652 40.800 -0.025 0.000 0.957 279 D HN 0.280 nan 8.370 nan 0.000 0.484 280 D N -0.024 120.361 120.400 -0.025 0.000 3.088 280 D HA 0.238 4.880 4.640 0.004 0.000 0.310 280 D C -1.085 175.199 176.300 -0.028 0.000 1.351 280 D CA -0.411 53.565 54.000 -0.040 0.000 0.921 280 D CB -0.281 40.489 40.800 -0.049 0.000 1.045 280 D HN -0.070 nan 8.370 nan 0.000 0.504 281 I N 0.256 120.834 120.570 0.014 0.000 2.827 281 I HA 0.395 4.568 4.170 0.004 0.000 0.298 281 I C -1.574 174.627 176.117 0.141 0.000 1.235 281 I CA -0.318 61.013 61.300 0.053 0.000 1.021 281 I CB 1.900 39.933 38.000 0.054 0.000 1.259 281 I HN -0.023 nan 8.210 nan 0.000 0.427 282 Q N 5.979 125.842 119.800 0.105 0.000 2.456 282 Q HA 0.658 5.001 4.340 0.004 0.000 0.283 282 Q C -1.490 174.608 176.000 0.164 0.000 1.084 282 Q CA -0.872 55.013 55.803 0.137 0.000 0.801 282 Q CB 3.099 31.800 28.738 -0.062 0.000 1.434 282 Q HN 0.518 nan 8.270 nan 0.000 0.419 283 I N 1.655 122.377 120.570 0.253 0.000 2.420 283 I HA 0.387 4.560 4.170 0.004 0.000 0.282 283 I C -0.550 175.704 176.117 0.228 0.000 1.019 283 I CA -0.432 60.891 61.300 0.038 0.000 1.130 283 I CB 1.362 39.169 38.000 -0.322 0.000 1.262 283 I HN 0.319 nan 8.210 nan 0.000 0.454 284 R N 6.041 126.631 120.500 0.149 0.000 2.229 284 R HA 0.520 4.863 4.340 0.004 0.000 0.328 284 R C -1.480 174.761 176.300 -0.099 0.000 1.009 284 R CA -0.346 55.832 56.100 0.130 0.000 0.864 284 R CB 0.829 31.265 30.300 0.227 0.000 1.085 284 R HN 0.275 nan 8.270 nan 0.000 0.453 285 F N 5.233 125.033 119.950 -0.250 0.000 2.422 285 F HA 0.409 4.940 4.527 0.005 0.000 0.333 285 F C -0.351 175.237 175.800 -0.353 0.000 1.095 285 F CA -0.119 57.728 58.000 -0.256 0.000 1.038 285 F CB 1.313 40.177 39.000 -0.226 0.000 1.156 285 F HN 0.484 nan 8.300 nan 0.000 0.483 286 Y N -0.300 119.985 120.300 -0.026 0.000 2.641 286 Y HA 0.632 5.185 4.550 0.004 0.000 0.333 286 Y C -1.750 174.345 175.900 0.326 0.000 1.174 286 Y CA -1.608 56.465 58.100 -0.045 0.000 1.057 286 Y CB 1.342 39.754 38.460 -0.080 0.000 1.322 286 Y HN 0.607 nan 8.280 nan 0.000 0.457 287 E N 1.449 122.027 120.200 0.630 0.000 2.278 287 E HA 0.354 4.707 4.350 0.004 0.000 0.272 287 E C -1.839 175.059 176.600 0.496 0.000 0.890 287 E CA -0.708 56.041 56.400 0.582 0.000 0.770 287 E CB 1.804 31.852 29.700 0.579 0.000 1.212 287 E HN 0.802 nan 8.360 nan 0.000 0.415 288 E N 3.409 123.873 120.200 0.440 0.000 2.109 288 E HA 0.191 4.544 4.350 0.004 0.000 0.278 288 E C -0.862 175.869 176.600 0.218 0.000 0.954 288 E CA -0.548 56.024 56.400 0.285 0.000 0.779 288 E CB 1.447 31.291 29.700 0.241 0.000 1.093 288 E HN 0.342 nan 8.360 nan 0.000 0.401 289 E N 2.808 123.109 120.200 0.168 0.000 2.227 289 E HA 0.024 4.377 4.350 0.004 0.000 0.282 289 E C 0.309 176.966 176.600 0.096 0.000 1.015 289 E CA -0.231 56.245 56.400 0.126 0.000 0.823 289 E CB 1.333 31.095 29.700 0.104 0.000 1.081 289 E HN 0.486 nan 8.360 nan 0.000 0.396 290 E N 1.744 121.995 120.200 0.085 0.000 2.315 290 E HA -0.292 4.061 4.350 0.004 0.000 0.215 290 E C 1.384 178.016 176.600 0.053 0.000 1.069 290 E CA 1.832 58.272 56.400 0.066 0.000 0.859 290 E CB -0.134 29.600 29.700 0.056 0.000 0.743 290 E HN 0.536 nan 8.360 nan 0.000 0.469 291 N N -0.982 117.748 118.700 0.051 0.000 2.521 291 N HA -0.055 4.688 4.740 0.004 0.000 0.188 291 N C 1.200 176.733 175.510 0.039 0.000 1.146 291 N CA 1.004 54.078 53.050 0.040 0.000 0.893 291 N CB 0.658 39.167 38.487 0.036 0.000 0.975 291 N HN 0.266 nan 8.380 nan 0.000 0.451 292 G N -0.623 108.205 108.800 0.046 0.000 2.195 292 G HA2 -0.209 3.754 3.960 0.004 0.000 0.246 292 G HA3 -0.209 3.754 3.960 0.004 0.000 0.246 292 G C 0.312 175.237 174.900 0.042 0.000 0.984 292 G CA -0.025 45.099 45.100 0.038 0.000 0.633 292 G HN 0.743 nan 8.290 nan 0.000 0.525 293 G N -0.569 108.263 108.800 0.055 0.000 2.476 293 G HA2 0.724 4.686 3.960 0.004 0.000 0.269 293 G HA3 0.724 4.686 3.960 0.004 0.000 0.269 293 G C -0.054 174.901 174.900 0.091 0.000 1.195 293 G CA 0.306 45.444 45.100 0.063 0.000 0.843 293 G HN 1.581 nan 8.290 nan 0.000 0.545 294 V N -1.243 118.729 119.914 0.097 0.000 2.760 294 V HA 0.720 4.843 4.120 0.004 0.000 0.309 294 V C -1.192 175.012 176.094 0.183 0.000 1.077 294 V CA -1.398 60.983 62.300 0.135 0.000 0.910 294 V CB 1.527 33.383 31.823 0.054 0.000 1.008 294 V HN 0.821 nan 8.190 nan 0.000 0.424 295 W N 4.811 126.154 121.300 0.072 0.000 2.496 295 W HA 0.786 5.448 4.660 0.003 0.000 0.327 295 W C -0.155 176.403 176.519 0.065 0.000 1.086 295 W CA -0.303 57.059 57.345 0.028 0.000 1.222 295 W CB 1.460 30.910 29.460 -0.017 0.000 1.304 295 W HN 0.936 nan 8.180 nan 0.000 0.547 296 E N 4.343 123.930 120.200 -1.020 0.000 2.331 296 E HA 0.744 5.097 4.350 0.004 0.000 0.275 296 E C -0.918 174.861 176.600 -1.369 0.000 0.895 296 E CA -1.313 54.410 56.400 -1.128 0.000 0.753 296 E CB 1.778 31.097 29.700 -0.636 0.000 1.216 296 E HN 0.669 nan 8.360 nan 0.000 0.434 297 G N 2.346 110.385 108.800 -1.269 0.000 2.732 297 G HA2 0.544 4.506 3.960 0.004 0.000 0.295 297 G HA3 0.544 4.506 3.960 0.004 0.000 0.295 297 G C -1.527 173.076 174.900 -0.494 0.000 1.456 297 G CA -0.728 43.948 45.100 -0.707 0.000 1.050 297 G HN 0.299 nan 8.290 nan 0.000 0.525 298 F N 1.566 121.527 119.950 0.019 0.000 2.408 298 F HA 0.566 5.095 4.527 0.004 0.000 0.344 298 F C 1.209 177.098 175.800 0.147 0.000 1.112 298 F CA -0.546 57.518 58.000 0.106 0.000 1.096 298 F CB 1.845 40.866 39.000 0.034 0.000 1.129 298 F HN 0.576 nan 8.300 nan 0.000 0.486 299 G N 1.200 110.285 108.800 0.473 0.000 2.544 299 G HA2 0.216 4.179 3.960 0.004 0.000 0.242 299 G HA3 0.216 4.179 3.960 0.004 0.000 0.242 299 G C -1.152 174.012 174.900 0.440 0.000 1.247 299 G CA -0.324 45.087 45.100 0.518 0.000 0.840 299 G HN 0.589 nan 8.290 nan 0.000 0.578 300 D N 0.243 120.878 120.400 0.390 0.000 2.193 300 D HA 0.617 5.259 4.640 0.004 0.000 0.244 300 D C -0.412 176.105 176.300 0.362 0.000 1.064 300 D CA -0.252 53.882 54.000 0.224 0.000 0.845 300 D CB 0.689 41.565 40.800 0.126 0.000 1.148 300 D HN 0.286 nan 8.370 nan 0.000 0.464 301 F N 0.509 120.544 119.950 0.141 0.000 2.719 301 F HA 0.512 5.041 4.527 0.003 0.000 0.309 301 F C -1.079 174.756 175.800 0.059 0.000 1.138 301 F CA -1.148 56.922 58.000 0.117 0.000 0.943 301 F CB 0.852 39.945 39.000 0.155 0.000 1.304 301 F HN 0.145 nan 8.300 nan 0.000 0.445 302 S N 0.949 116.764 115.700 0.191 0.000 2.638 302 S HA 0.600 5.073 4.470 0.004 0.000 0.298 302 S C -2.095 172.618 174.600 0.189 0.000 1.111 302 S CA -1.766 56.477 58.200 0.072 0.000 1.027 302 S CB 1.643 64.878 63.200 0.058 0.000 1.064 302 S HN 0.530 nan 8.310 nan 0.000 0.525 303 P HA -0.089 nan 4.420 nan 0.000 0.217 303 P C 1.286 178.650 177.300 0.107 0.000 1.148 303 P CA 1.358 64.526 63.100 0.113 0.000 0.834 303 P CB 0.011 31.736 31.700 0.042 0.000 0.783 304 T N -1.255 113.354 114.554 0.091 0.000 2.867 304 T HA -0.113 4.239 4.350 0.004 0.000 0.268 304 T C 1.202 175.955 174.700 0.088 0.000 1.057 304 T CA 1.195 63.340 62.100 0.075 0.000 1.136 304 T CB -0.740 68.163 68.868 0.059 0.000 0.874 304 T HN 0.197 nan 8.240 nan 0.000 0.466 305 D N 0.928 121.406 120.400 0.130 0.000 2.347 305 D HA 0.008 4.651 4.640 0.004 0.000 0.215 305 D C 0.343 176.667 176.300 0.040 0.000 0.976 305 D CA 0.320 54.382 54.000 0.102 0.000 0.884 305 D CB 0.187 41.095 40.800 0.180 0.000 0.915 305 D HN 0.237 nan 8.370 nan 0.000 0.526 306 V N 2.414 122.360 119.914 0.053 0.000 2.381 306 V HA -0.045 4.078 4.120 0.004 0.000 0.257 306 V C 0.178 176.281 176.094 0.015 0.000 1.057 306 V CA -0.333 61.952 62.300 -0.025 0.000 1.013 306 V CB -0.083 31.729 31.823 -0.019 0.000 1.069 306 V HN 0.108 nan 8.190 nan 0.000 0.484 307 H N 7.128 126.150 119.070 -0.081 0.000 3.015 307 H HA 0.235 4.794 4.556 0.005 0.000 0.268 307 H C 0.977 176.294 175.328 -0.018 0.000 1.113 307 H CA -0.251 55.770 56.048 -0.044 0.000 1.479 307 H CB -0.061 29.672 29.762 -0.048 0.000 1.493 307 H HN 0.491 nan 8.280 nan 0.000 0.486 308 R N 4.430 124.701 120.500 -0.382 0.000 3.266 308 R HA -0.308 4.034 4.340 0.004 0.000 0.245 308 R C 0.377 176.490 176.300 -0.313 0.000 0.941 308 R CA 1.267 57.164 56.100 -0.337 0.000 0.638 308 R CB -1.889 28.158 30.300 -0.421 0.000 1.019 308 R HN 1.054 nan 8.270 nan 0.000 0.462 309 Q N -3.259 116.344 119.800 -0.329 0.000 2.224 309 Q HA -0.274 4.068 4.340 0.004 0.000 0.189 309 Q C 0.096 175.688 176.000 -0.680 0.000 0.639 309 Q CA 2.033 57.527 55.803 -0.515 0.000 1.436 309 Q CB -1.251 27.064 28.738 -0.705 0.000 1.626 309 Q HN 0.465 nan 8.270 nan 0.000 0.768 310 F N -0.924 118.959 119.950 -0.112 0.000 2.688 310 F HA 0.589 5.119 4.527 0.004 0.000 0.310 310 F C 0.619 176.400 175.800 -0.032 0.000 1.098 310 F CA 0.385 58.343 58.000 -0.069 0.000 1.228 310 F CB 1.401 40.365 39.000 -0.060 0.000 1.042 310 F HN 0.123 nan 8.300 nan 0.000 0.557 311 A N 0.454 123.326 122.820 0.086 0.000 2.589 311 A HA 0.804 5.127 4.320 0.004 0.000 0.296 311 A C -1.410 176.151 177.584 -0.039 0.000 1.062 311 A CA -0.436 51.641 52.037 0.066 0.000 0.686 311 A CB 1.268 20.362 19.000 0.157 0.000 1.282 311 A HN 0.089 nan 8.150 nan 0.000 0.404 312 I N 1.332 121.841 120.570 -0.103 0.000 2.569 312 I HA 0.434 4.606 4.170 0.004 0.000 0.290 312 I C -1.038 175.015 176.117 -0.106 0.000 1.088 312 I CA -0.973 60.200 61.300 -0.211 0.000 1.047 312 I CB 2.318 40.034 38.000 -0.473 0.000 1.237 312 I HN 0.346 nan 8.210 nan 0.000 0.421 313 V N 6.706 126.549 119.914 -0.117 0.000 2.347 313 V HA 0.512 4.634 4.120 0.004 0.000 0.280 313 V C -0.508 175.705 176.094 0.200 0.000 1.021 313 V CA -0.458 61.806 62.300 -0.060 0.000 0.847 313 V CB 0.961 32.607 31.823 -0.295 0.000 0.990 313 V HN 0.570 nan 8.190 nan 0.000 0.444 314 F N 2.622 122.601 119.950 0.048 0.000 2.675 314 F HA 0.829 5.359 4.527 0.005 0.000 0.324 314 F C -0.730 175.171 175.800 0.169 0.000 1.106 314 F CA -1.856 56.255 58.000 0.185 0.000 0.970 314 F CB 1.750 40.909 39.000 0.264 0.000 1.385 314 F HN 0.193 nan 8.300 nan 0.000 0.489 315 K N 1.270 121.739 120.400 0.115 0.000 2.292 315 K HA 0.428 4.751 4.320 0.004 0.000 0.257 315 K C -0.723 175.900 176.600 0.038 0.000 0.940 315 K CA -0.885 55.380 56.287 -0.037 0.000 0.811 315 K CB 1.912 34.441 32.500 0.048 0.000 1.120 315 K HN 0.887 nan 8.250 nan 0.000 0.428 316 T N 1.192 115.684 114.554 -0.104 0.000 2.939 316 T HA 0.067 4.420 4.350 0.004 0.000 0.319 316 T C -1.877 172.777 174.700 -0.077 0.000 1.082 316 T CA -1.032 60.984 62.100 -0.139 0.000 1.133 316 T CB 0.036 68.800 68.868 -0.173 0.000 1.019 316 T HN 0.342 nan 8.240 nan 0.000 0.548 317 P HA 0.284 nan 4.420 nan 0.000 0.279 317 P C -0.424 176.944 177.300 0.114 0.000 1.252 317 P CA -0.917 62.173 63.100 -0.016 0.000 0.811 317 P CB 0.926 32.586 31.700 -0.066 0.000 1.035 318 K N 1.512 121.999 120.400 0.145 0.000 2.355 318 K HA 0.036 4.359 4.320 0.004 0.000 0.270 318 K C -0.134 176.585 176.600 0.198 0.000 1.003 318 K CA -0.274 56.109 56.287 0.159 0.000 0.957 318 K CB 0.020 32.578 32.500 0.096 0.000 0.939 318 K HN 0.335 nan 8.250 nan 0.000 0.482 319 Y N 2.721 122.940 120.300 -0.135 0.000 2.220 319 Y HA -0.045 4.508 4.550 0.004 0.000 0.347 319 Y C 1.490 177.076 175.900 -0.522 0.000 1.311 319 Y CA 0.307 58.071 58.100 -0.560 0.000 1.593 319 Y CB 0.708 38.657 38.460 -0.852 0.000 1.419 319 Y HN 0.747 nan 8.280 nan 0.000 0.614 320 K N 0.049 119.201 120.400 -2.080 0.000 2.007 320 K HA -0.053 4.270 4.320 0.004 0.000 0.206 320 K C -0.720 175.415 176.600 -0.775 0.000 1.047 320 K CA 1.655 57.045 56.287 -1.495 0.000 0.937 320 K CB -0.029 31.289 32.500 -1.971 0.000 0.718 320 K HN 0.632 nan 8.250 nan 0.000 0.438 321 D N -0.156 119.837 120.400 -0.679 0.000 2.505 321 D HA 0.145 4.788 4.640 0.004 0.000 0.249 321 D C 0.797 177.101 176.300 0.008 0.000 1.082 321 D CA -0.438 53.434 54.000 -0.213 0.000 0.839 321 D CB 1.785 42.498 40.800 -0.145 0.000 1.317 321 D HN -0.112 nan 8.370 nan 0.000 0.497 322 I N 0.537 121.101 120.570 -0.011 0.000 2.188 322 I HA -0.092 4.080 4.170 0.004 0.000 0.237 322 I C 0.661 176.792 176.117 0.024 0.000 1.073 322 I CA 0.842 62.156 61.300 0.024 0.000 1.359 322 I CB -0.478 37.529 38.000 0.011 0.000 1.083 322 I HN 0.253 nan 8.210 nan 0.000 0.412 323 N N 3.509 122.214 118.700 0.008 0.000 2.400 323 N HA 0.162 4.904 4.740 0.004 0.000 0.267 323 N C -0.289 175.224 175.510 0.005 0.000 1.208 323 N CA 0.458 53.511 53.050 0.006 0.000 0.951 323 N CB 1.005 39.491 38.487 -0.001 0.000 1.227 323 N HN 0.162 nan 8.380 nan 0.000 0.488 324 I N 0.580 121.153 120.570 0.006 0.000 2.865 324 I HA 0.170 4.342 4.170 0.004 0.000 0.302 324 I C 1.537 177.653 176.117 -0.002 0.000 1.140 324 I CA -0.576 60.725 61.300 0.001 0.000 1.021 324 I CB 1.786 39.783 38.000 -0.006 0.000 1.233 324 I HN 0.320 nan 8.210 nan 0.000 0.427 325 T N 1.055 115.606 114.554 -0.004 0.000 2.904 325 T HA 0.202 4.555 4.350 0.004 0.000 0.243 325 T C 0.789 175.485 174.700 -0.006 0.000 1.024 325 T CA 0.290 62.387 62.100 -0.004 0.000 1.158 325 T CB 0.163 69.028 68.868 -0.005 0.000 0.867 325 T HN 0.404 nan 8.240 nan 0.000 0.429 326 K N 2.570 122.966 120.400 -0.007 0.000 2.098 326 K HA 0.461 4.783 4.320 0.004 0.000 0.258 326 K C -2.505 174.086 176.600 -0.016 0.000 0.973 326 K CA -2.336 53.946 56.287 -0.009 0.000 0.898 326 K CB 0.835 33.331 32.500 -0.007 0.000 1.057 326 K HN 0.247 nan 8.250 nan 0.000 0.447 327 P HA 0.052 nan 4.420 nan 0.000 0.272 327 P C -1.373 175.894 177.300 -0.056 0.000 1.240 327 P CA -0.385 62.697 63.100 -0.030 0.000 0.791 327 P CB 0.742 32.441 31.700 -0.001 0.000 0.978 328 A N 1.377 124.134 122.820 -0.104 0.000 2.304 328 A HA 0.486 4.809 4.320 0.004 0.000 0.314 328 A C -0.032 177.541 177.584 -0.018 0.000 1.187 328 A CA -0.505 51.485 52.037 -0.078 0.000 0.810 328 A CB 0.551 19.447 19.000 -0.173 0.000 1.183 328 A HN 0.392 nan 8.150 nan 0.000 0.487 329 S N 1.475 117.166 115.700 -0.015 0.000 2.439 329 S HA 0.491 4.963 4.470 0.004 0.000 0.282 329 S C 0.581 175.153 174.600 -0.046 0.000 1.170 329 S CA -0.319 57.842 58.200 -0.066 0.000 1.054 329 S CB 0.528 63.644 63.200 -0.141 0.000 0.956 329 S HN 1.172 nan 8.310 nan 0.000 0.490 330 V N 1.052 120.989 119.914 0.037 0.000 3.285 330 V HA 0.815 4.938 4.120 0.004 0.000 0.302 330 V C -0.998 174.897 176.094 -0.331 0.000 1.247 330 V CA -0.963 61.389 62.300 0.086 0.000 1.035 330 V CB 0.719 32.916 31.823 0.625 0.000 1.223 330 V HN 0.565 nan 8.190 nan 0.000 0.475 331 F N -1.027 118.783 119.950 -0.233 0.000 2.577 331 F HA 0.827 5.356 4.527 0.004 0.000 0.318 331 F C -0.195 175.248 175.800 -0.595 0.000 1.065 331 F CA -0.773 56.924 58.000 -0.506 0.000 0.929 331 F CB 2.309 40.713 39.000 -0.994 0.000 1.237 331 F HN 0.339 nan 8.300 nan 0.000 0.468 332 V N 2.125 121.868 119.914 -0.284 0.000 2.604 332 V HA 0.701 4.823 4.120 0.004 0.000 0.305 332 V C -1.061 174.886 176.094 -0.246 0.000 1.043 332 V CA -0.567 61.391 62.300 -0.569 0.000 0.888 332 V CB 1.873 33.280 31.823 -0.693 0.000 0.995 332 V HN 0.818 nan 8.190 nan 0.000 0.429 333 Q N 3.760 123.427 119.800 -0.222 0.000 2.594 333 Q HA 0.647 4.989 4.340 0.004 0.000 0.278 333 Q C -2.025 173.926 176.000 -0.082 0.000 0.961 333 Q CA -1.030 54.724 55.803 -0.081 0.000 0.844 333 Q CB 1.771 30.541 28.738 0.053 0.000 1.475 333 Q HN 0.500 nan 8.270 nan 0.000 0.389 334 L N 1.171 122.352 121.223 -0.070 0.000 2.418 334 L HA 0.659 5.002 4.340 0.004 0.000 0.265 334 L C 0.055 176.914 176.870 -0.018 0.000 1.143 334 L CA -0.525 54.278 54.840 -0.061 0.000 0.809 334 L CB 0.907 42.920 42.059 -0.077 0.000 1.124 334 L HN 0.643 nan 8.230 nan 0.000 0.456 335 R N 1.499 121.998 120.500 -0.003 0.000 2.564 335 R HA 0.347 4.690 4.340 0.004 0.000 0.284 335 R C -1.062 175.219 176.300 -0.031 0.000 1.031 335 R CA -0.830 55.267 56.100 -0.005 0.000 0.904 335 R CB 1.769 32.094 30.300 0.042 0.000 1.199 335 R HN 0.579 nan 8.270 nan 0.000 0.443 336 R N 3.703 124.172 120.500 -0.050 0.000 2.202 336 R HA 0.156 4.498 4.340 0.004 0.000 0.334 336 R C 0.397 176.653 176.300 -0.073 0.000 1.036 336 R CA -0.128 55.934 56.100 -0.064 0.000 0.878 336 R CB 0.794 31.048 30.300 -0.077 0.000 1.067 336 R HN 0.668 nan 8.270 nan 0.000 0.457 337 K N 1.433 121.783 120.400 -0.082 0.000 2.001 337 K HA -0.248 4.075 4.320 0.004 0.000 0.214 337 K C 1.998 178.549 176.600 -0.080 0.000 1.050 337 K CA 2.349 58.578 56.287 -0.097 0.000 0.934 337 K CB -0.221 32.215 32.500 -0.106 0.000 0.718 337 K HN 0.745 nan 8.250 nan 0.000 0.443 338 S N 2.359 118.015 115.700 -0.073 0.000 2.427 338 S HA -0.251 4.221 4.470 0.004 0.000 0.231 338 S C 1.712 176.271 174.600 -0.070 0.000 1.045 338 S CA 2.148 60.309 58.200 -0.066 0.000 1.154 338 S CB -0.835 62.326 63.200 -0.064 0.000 1.093 338 S HN 0.508 nan 8.310 nan 0.000 0.422 339 D N 0.836 121.182 120.400 -0.089 0.000 2.360 339 D HA 0.247 4.890 4.640 0.004 0.000 0.210 339 D C 1.029 177.278 176.300 -0.086 0.000 1.047 339 D CA 0.228 54.168 54.000 -0.100 0.000 0.854 339 D CB -0.478 40.222 40.800 -0.166 0.000 0.936 339 D HN 0.533 nan 8.370 nan 0.000 0.514 340 L N -1.253 119.924 121.223 -0.077 0.000 4.759 340 L HA -0.232 4.111 4.340 0.004 0.000 0.419 340 L C 0.118 176.949 176.870 -0.064 0.000 1.093 340 L CA 0.216 55.018 54.840 -0.063 0.000 1.037 340 L CB -1.686 40.342 42.059 -0.052 0.000 2.095 340 L HN 0.096 nan 8.230 nan 0.000 0.739 341 E N 1.233 121.385 120.200 -0.080 0.000 2.415 341 E HA 0.335 4.688 4.350 0.004 0.000 0.262 341 E C 0.562 177.126 176.600 -0.059 0.000 1.038 341 E CA 0.877 57.231 56.400 -0.077 0.000 0.921 341 E CB 0.716 30.357 29.700 -0.098 0.000 0.950 341 E HN 0.239 nan 8.360 nan 0.000 0.438 342 T N -0.170 114.353 114.554 -0.051 0.000 2.907 342 T HA 0.690 5.042 4.350 0.004 0.000 0.290 342 T C -0.224 174.456 174.700 -0.033 0.000 1.066 342 T CA -0.701 61.375 62.100 -0.039 0.000 1.012 342 T CB 1.258 70.101 68.868 -0.041 0.000 1.184 342 T HN 0.404 nan 8.240 nan 0.000 0.522 343 S N 0.351 116.036 115.700 -0.025 0.000 2.690 343 S HA 0.530 5.002 4.470 0.004 0.000 0.291 343 S C -0.251 174.342 174.600 -0.013 0.000 1.138 343 S CA -0.986 57.202 58.200 -0.020 0.000 1.013 343 S CB 0.590 63.775 63.200 -0.024 0.000 1.053 343 S HN 0.740 nan 8.310 nan 0.000 0.539 344 E N 2.512 122.706 120.200 -0.009 0.000 2.442 344 E HA 0.190 4.542 4.350 0.004 0.000 0.262 344 E C -2.054 174.547 176.600 0.002 0.000 1.004 344 E CA -1.458 54.936 56.400 -0.010 0.000 0.928 344 E CB -0.168 29.531 29.700 -0.002 0.000 0.937 344 E HN 0.501 nan 8.360 nan 0.000 0.446 345 P HA 0.140 nan 4.420 nan 0.000 0.272 345 P C -0.416 176.952 177.300 0.113 0.000 1.223 345 P CA -0.265 62.850 63.100 0.024 0.000 0.784 345 P CB 0.727 32.328 31.700 -0.164 0.000 0.923 346 K N 2.515 123.012 120.400 0.161 0.000 2.316 346 K HA 0.571 4.894 4.320 0.004 0.000 0.251 346 K C -2.565 174.164 176.600 0.214 0.000 0.934 346 K CA -2.554 53.827 56.287 0.157 0.000 0.802 346 K CB 0.715 33.250 32.500 0.059 0.000 1.171 346 K HN 0.211 nan 8.250 nan 0.000 0.426 347 P HA 0.228 nan 4.420 nan 0.000 0.271 347 P C -1.289 176.048 177.300 0.061 0.000 1.218 347 P CA -0.141 62.949 63.100 -0.016 0.000 0.780 347 P CB 0.344 32.038 31.700 -0.010 0.000 0.901 348 F N 3.006 122.836 119.950 -0.201 0.000 2.651 348 F HA 0.405 4.934 4.527 0.003 0.000 0.329 348 F C -1.956 173.754 175.800 -0.150 0.000 1.186 348 F CA -0.954 56.966 58.000 -0.135 0.000 1.046 348 F CB 1.087 40.045 39.000 -0.070 0.000 1.296 348 F HN 0.028 nan 8.300 nan 0.000 0.497 349 L N 7.359 128.162 121.223 -0.700 0.000 2.262 349 L HA 0.467 4.810 4.340 0.004 0.000 0.288 349 L C -1.568 174.874 176.870 -0.714 0.000 1.035 349 L CA -0.362 54.173 54.840 -0.508 0.000 0.820 349 L CB 0.249 42.123 42.059 -0.309 0.000 1.204 349 L HN 0.536 nan 8.230 nan 0.000 0.424 350 Y N 5.660 125.690 120.300 -0.451 0.000 2.365 350 Y HA 0.359 4.912 4.550 0.004 0.000 0.340 350 Y C -0.339 175.320 175.900 -0.402 0.000 1.016 350 Y CA 0.146 57.950 58.100 -0.493 0.000 1.196 350 Y CB 0.376 38.513 38.460 -0.537 0.000 1.167 350 Y HN 0.565 nan 8.280 nan 0.000 0.509 351 Y N 3.995 124.260 120.300 -0.058 0.000 2.487 351 Y HA 0.699 5.251 4.550 0.003 0.000 0.337 351 Y C -2.880 172.996 175.900 -0.040 0.000 1.076 351 Y CA -4.704 53.353 58.100 -0.072 0.000 1.115 351 Y CB -0.079 38.329 38.460 -0.087 0.000 1.235 351 Y HN 0.352 nan 8.280 nan 0.000 0.468 352 P HA -0.027 nan 4.420 nan 0.000 0.267 352 P C -0.095 177.273 177.300 0.114 0.000 1.200 352 P CA -0.062 63.100 63.100 0.103 0.000 0.772 352 P CB 1.071 32.799 31.700 0.046 0.000 0.855 353 E N 0.000 120.245 120.200 0.075 0.000 2.725 353 E HA 0.000 4.353 4.350 0.004 0.000 0.291 353 E CA 0.000 56.438 56.400 0.063 0.000 0.976 353 E CB 0.000 29.724 29.700 0.041 0.000 0.812 353 E HN 0.000 nan 8.360 nan 0.000 0.440