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 1cms_1_A DATA FIRST_RESID 1 DATA SEQUENCE GEVASVPLTN YLDSQYFGKI YLGTPPQEFT VLFDTGSSDF WVPSIYcKSN DATA SEQUENCE AcKNHQRFDP RKSSTFQNLG KPLSIHYGTG SMQGILGYDT VTVSNIVDIQ DATA SEQUENCE QTVGLSTQEP GDVFTYAEFD GILGMAYPSL ASEYSIPVFD NMMNRHLVAQ DATA SEQUENCE DLFSVYMDRN GQESMLTLGA IDPSYYTGSL HWVPVTVQQY WQFTVDSVTI DATA SEQUENCE SGVVVAcEGG cQAILDTGTS KLVGPSSDIL NIQQAIGATQ NQYGEFDIDc DATA SEQUENCE DNLSYMPTVV FEINGKMYPL TPSAYTSQDQ GFcTSGFQSE NHSQKWILGD DATA SEQUENCE VFIREYYSVF DRANNLVGLA KAI 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.934 174.900 0.056 0.000 0.946 1 G CA 0.000 45.135 45.100 0.059 0.000 0.502 2 E N -1.295 118.942 120.200 0.062 0.000 2.320 2 E HA 0.620 4.971 4.350 0.001 0.000 0.264 2 E C -1.306 175.345 176.600 0.085 0.000 0.923 2 E CA -0.837 55.602 56.400 0.066 0.000 0.796 2 E CB 3.181 32.916 29.700 0.058 0.000 1.262 2 E HN 0.208 nan 8.360 nan 0.000 0.428 3 V N 1.418 121.383 119.914 0.086 0.000 2.417 3 V HA 0.541 4.662 4.120 0.001 0.000 0.291 3 V C -0.540 175.609 176.094 0.092 0.000 1.024 3 V CA -0.385 61.976 62.300 0.102 0.000 0.861 3 V CB 1.289 33.171 31.823 0.098 0.000 0.985 3 V HN 0.743 nan 8.190 nan 0.000 0.436 4 A N 3.946 126.825 122.820 0.098 0.000 2.324 4 A HA 0.829 5.149 4.320 0.001 0.000 0.330 4 A C -0.135 177.492 177.584 0.071 0.000 1.165 4 A CA -0.441 51.644 52.037 0.080 0.000 0.813 4 A CB 1.467 20.512 19.000 0.075 0.000 1.197 4 A HN 0.659 nan 8.150 nan 0.000 0.484 5 S N 0.646 116.386 115.700 0.067 0.000 2.498 5 S HA 0.534 5.004 4.470 0.001 0.000 0.317 5 S C -0.799 173.824 174.600 0.038 0.000 1.090 5 S CA -0.380 57.858 58.200 0.064 0.000 1.089 5 S CB 1.082 64.337 63.200 0.091 0.000 0.997 5 S HN 0.641 nan 8.310 nan 0.000 0.470 6 V N 6.580 126.480 119.914 -0.023 0.000 2.305 6 V HA 0.367 4.488 4.120 0.001 0.000 0.275 6 V C -2.302 173.761 176.094 -0.052 0.000 1.020 6 V CA -2.062 60.200 62.300 -0.062 0.000 0.811 6 V CB 1.073 32.737 31.823 -0.264 0.000 1.031 6 V HN 0.623 nan 8.190 nan 0.000 0.439 7 P HA 0.203 nan 4.420 nan 0.000 0.271 7 P C -0.562 176.774 177.300 0.059 0.000 1.226 7 P CA 0.120 63.256 63.100 0.060 0.000 0.765 7 P CB 1.028 32.781 31.700 0.088 0.000 0.835 8 L N 3.127 124.374 121.223 0.040 0.000 2.357 8 L HA 0.493 4.833 4.340 0.001 0.000 0.273 8 L C 0.928 177.770 176.870 -0.046 0.000 1.080 8 L CA -0.309 54.551 54.840 0.033 0.000 0.803 8 L CB 0.774 42.886 42.059 0.089 0.000 1.174 8 L HN 0.265 nan 8.230 nan 0.000 0.443 9 T N 1.493 115.908 114.554 -0.233 0.000 2.829 9 T HA 0.372 4.722 4.350 0.001 0.000 0.280 9 T C -0.568 173.601 174.700 -0.886 0.000 0.999 9 T CA -0.745 61.108 62.100 -0.413 0.000 0.983 9 T CB 1.317 70.043 68.868 -0.236 0.000 0.968 9 T HN 0.788 nan 8.240 nan 0.000 0.446 10 N N 0.897 119.191 118.700 -0.676 0.000 2.321 10 N HA 0.422 5.163 4.740 0.001 0.000 0.299 10 N C -1.329 174.001 175.510 -0.301 0.000 1.048 10 N CA -0.958 51.593 53.050 -0.833 0.000 0.836 10 N CB 1.389 39.006 38.487 -1.449 0.000 1.269 10 N HN 0.652 nan 8.380 nan 0.000 0.486 11 Y N 4.458 124.607 120.300 -0.251 0.000 2.841 11 Y HA 0.344 4.895 4.550 0.001 0.000 0.329 11 Y C -0.176 175.736 175.900 0.021 0.000 1.062 11 Y CA -0.887 57.253 58.100 0.067 0.000 1.281 11 Y CB 0.070 38.768 38.460 0.396 0.000 1.147 11 Y HN 0.688 nan 8.280 nan 0.000 0.521 12 L N 6.093 127.168 121.223 -0.248 0.000 3.895 12 L HA -0.386 3.955 4.340 0.001 0.000 0.511 12 L C -0.117 176.688 176.870 -0.109 0.000 1.222 12 L CA 0.969 55.679 54.840 -0.217 0.000 0.739 12 L CB -1.171 40.702 42.059 -0.311 0.000 1.425 12 L HN 0.800 nan 8.230 nan 0.000 0.817 13 D N -2.030 118.315 120.400 -0.092 0.000 3.046 13 D HA -0.223 4.417 4.640 0.001 0.000 0.210 13 D C 1.127 177.539 176.300 0.187 0.000 1.124 13 D CA 1.469 55.508 54.000 0.064 0.000 0.986 13 D CB -0.798 40.032 40.800 0.049 0.000 1.118 13 D HN 0.578 nan 8.370 nan 0.000 0.416 14 S N -1.706 114.075 115.700 0.136 0.000 2.641 14 S HA 0.193 4.664 4.470 0.001 0.000 0.239 14 S C 0.178 174.985 174.600 0.344 0.000 1.081 14 S CA 0.204 58.540 58.200 0.228 0.000 0.904 14 S CB 0.498 63.806 63.200 0.179 0.000 0.803 14 S HN 0.221 nan 8.310 nan 0.000 0.510 15 Q N 0.396 120.396 119.800 0.333 0.000 2.325 15 Q HA 0.435 4.775 4.340 0.001 0.000 0.270 15 Q C -1.946 174.133 176.000 0.132 0.000 1.020 15 Q CA -0.286 55.780 55.803 0.437 0.000 0.785 15 Q CB 1.993 31.195 28.738 0.773 0.000 1.259 15 Q HN 0.430 nan 8.270 nan 0.000 0.452 16 Y N 3.384 123.717 120.300 0.056 0.000 2.356 16 Y HA 0.500 5.051 4.550 0.001 0.000 0.334 16 Y C -0.549 175.348 175.900 -0.004 0.000 0.958 16 Y CA -0.993 57.028 58.100 -0.132 0.000 1.196 16 Y CB 0.755 39.168 38.460 -0.078 0.000 1.137 16 Y HN 0.512 nan 8.280 nan 0.000 0.485 17 F N 0.245 120.333 119.950 0.230 0.000 2.588 17 F HA 1.036 5.564 4.527 0.001 0.000 0.314 17 F C -0.134 175.814 175.800 0.248 0.000 1.069 17 F CA -1.181 56.938 58.000 0.198 0.000 0.931 17 F CB 1.612 40.701 39.000 0.148 0.000 1.260 17 F HN 0.501 nan 8.300 nan 0.000 0.465 18 G N 1.180 110.342 108.800 0.602 0.000 3.022 18 G HA2 0.554 4.514 3.960 0.001 0.000 0.284 18 G HA3 0.554 4.514 3.960 0.001 0.000 0.284 18 G C -2.052 173.055 174.900 0.344 0.000 1.375 18 G CA -1.356 44.053 45.100 0.515 0.000 0.902 18 G HN 0.641 nan 8.290 nan 0.000 0.538 19 K N -0.209 120.345 120.400 0.257 0.000 2.201 19 K HA 0.558 4.878 4.320 0.001 0.000 0.278 19 K C -0.386 176.223 176.600 0.015 0.000 1.027 19 K CA -0.298 56.031 56.287 0.070 0.000 0.909 19 K CB 1.187 33.718 32.500 0.052 0.000 1.062 19 K HN 0.514 nan 8.250 nan 0.000 0.465 20 I N -0.496 119.966 120.570 -0.180 0.000 2.934 20 I HA 0.529 4.699 4.170 0.001 0.000 0.306 20 I C -1.504 174.278 176.117 -0.558 0.000 1.110 20 I CA -0.806 60.380 61.300 -0.190 0.000 1.019 20 I CB 1.394 39.383 38.000 -0.018 0.000 1.227 20 I HN 0.387 nan 8.210 nan 0.000 0.434 21 Y N 4.111 124.531 120.300 0.201 0.000 2.376 21 Y HA 0.779 5.330 4.550 0.001 0.000 0.340 21 Y C -0.851 175.194 175.900 0.241 0.000 0.965 21 Y CA -0.808 57.421 58.100 0.215 0.000 1.078 21 Y CB 2.025 40.571 38.460 0.143 0.000 1.193 21 Y HN 0.626 nan 8.280 nan 0.000 0.452 22 L N 2.733 124.209 121.223 0.422 0.000 2.385 22 L HA 0.921 5.262 4.340 0.001 0.000 0.273 22 L C 0.003 177.100 176.870 0.380 0.000 0.990 22 L CA 0.166 55.168 54.840 0.270 0.000 0.821 22 L CB 1.453 43.514 42.059 0.003 0.000 1.279 22 L HN 0.818 nan 8.230 nan 0.000 0.412 23 G N 2.696 111.693 108.800 0.327 0.000 2.655 23 G HA2 -0.013 3.947 3.960 0.001 0.000 0.680 23 G HA3 -0.013 3.947 3.960 0.001 0.000 0.680 23 G C -0.823 174.250 174.900 0.290 0.000 1.302 23 G CA -0.428 44.925 45.100 0.421 0.000 0.872 23 G HN 0.775 nan 8.290 nan 0.000 0.540 24 T N 3.054 117.756 114.554 0.246 0.000 2.906 24 T HA 0.668 5.019 4.350 0.001 0.000 0.302 24 T C -2.278 172.501 174.700 0.131 0.000 1.002 24 T CA -0.471 61.727 62.100 0.163 0.000 0.988 24 T CB 2.615 71.562 68.868 0.132 0.000 0.972 24 T HN 0.696 nan 8.240 nan 0.000 0.447 25 P HA 0.351 nan 4.420 nan 0.000 0.276 25 P C -2.850 174.538 177.300 0.146 0.000 1.261 25 P CA -1.862 61.297 63.100 0.097 0.000 0.800 25 P CB -0.435 31.300 31.700 0.058 0.000 1.066 26 P HA 0.052 nan 4.420 nan 0.000 0.260 26 P C -0.522 176.947 177.300 0.282 0.000 1.185 26 P CA 0.794 64.033 63.100 0.232 0.000 0.763 26 P CB -0.038 31.736 31.700 0.124 0.000 0.776 27 Q N 1.486 121.509 119.800 0.371 0.000 2.271 27 Q HA 0.355 4.695 4.340 0.001 0.000 0.258 27 Q C -0.106 175.949 176.000 0.093 0.000 0.936 27 Q CA -0.654 55.291 55.803 0.237 0.000 0.909 27 Q CB 2.052 30.991 28.738 0.334 0.000 1.253 27 Q HN 0.424 nan 8.270 nan 0.000 0.440 28 E N 2.426 122.500 120.200 -0.211 0.000 2.216 28 E HA 0.450 4.800 4.350 0.001 0.000 0.279 28 E C -1.384 174.681 176.600 -0.893 0.000 0.997 28 E CA -0.378 55.771 56.400 -0.419 0.000 0.817 28 E CB 0.729 30.350 29.700 -0.133 0.000 1.096 28 E HN 0.390 nan 8.360 nan 0.000 0.393 29 F N 0.537 120.359 119.950 -0.214 0.000 2.613 29 F HA 0.310 4.838 4.527 0.001 0.000 0.314 29 F C 0.049 175.753 175.800 -0.160 0.000 1.075 29 F CA -0.865 57.046 58.000 -0.147 0.000 0.945 29 F CB 2.256 41.178 39.000 -0.131 0.000 1.310 29 F HN 0.290 nan 8.300 nan 0.000 0.467 30 T N -0.218 114.364 114.554 0.046 0.000 2.771 30 T HA 0.766 5.116 4.350 0.001 0.000 0.281 30 T C -1.174 173.514 174.700 -0.021 0.000 0.982 30 T CA -0.712 61.391 62.100 0.005 0.000 0.978 30 T CB 1.288 70.119 68.868 -0.062 0.000 0.930 30 T HN 0.504 nan 8.240 nan 0.000 0.447 31 V N 4.117 123.979 119.914 -0.087 0.000 2.789 31 V HA 0.547 4.667 4.120 0.001 0.000 0.311 31 V C -0.636 175.233 176.094 -0.375 0.000 1.073 31 V CA -1.273 60.840 62.300 -0.310 0.000 0.921 31 V CB 2.086 33.607 31.823 -0.502 0.000 1.009 31 V HN 1.016 nan 8.190 nan 0.000 0.426 32 L N 6.235 127.164 121.223 -0.490 0.000 2.385 32 L HA 0.457 4.797 4.340 0.001 0.000 0.281 32 L C -0.692 175.940 176.870 -0.397 0.000 1.106 32 L CA 0.546 55.123 54.840 -0.438 0.000 0.856 32 L CB -0.042 41.441 42.059 -0.960 0.000 1.186 32 L HN 0.506 nan 8.230 nan 0.000 0.453 33 F N 3.763 123.629 119.950 -0.140 0.000 2.466 33 F HA 0.183 4.711 4.527 0.001 0.000 0.363 33 F C 0.572 176.272 175.800 -0.167 0.000 1.109 33 F CA -0.190 57.699 58.000 -0.185 0.000 1.161 33 F CB 0.304 39.183 39.000 -0.202 0.000 1.117 33 F HN 0.448 nan 8.300 nan 0.000 0.539 34 D N 2.361 122.739 120.400 -0.037 0.000 2.460 34 D HA 0.086 4.727 4.640 0.001 0.000 0.232 34 D C 1.114 177.425 176.300 0.019 0.000 1.079 34 D CA -0.270 53.725 54.000 -0.008 0.000 0.864 34 D CB 1.031 41.826 40.800 -0.008 0.000 1.048 34 D HN 0.578 nan 8.370 nan 0.000 0.523 35 T N -0.253 114.311 114.554 0.017 0.000 3.113 35 T HA 0.040 4.390 4.350 0.001 0.000 0.263 35 T C 1.484 176.361 174.700 0.294 0.000 1.143 35 T CA 0.471 62.621 62.100 0.082 0.000 1.090 35 T CB 0.104 68.848 68.868 -0.206 0.000 0.922 35 T HN 0.279 nan 8.240 nan 0.000 0.521 36 G N 0.758 109.715 108.800 0.261 0.000 3.337 36 G HA2 0.462 4.422 3.960 0.001 0.000 0.246 36 G HA3 0.462 4.422 3.960 0.001 0.000 0.246 36 G C 0.142 175.242 174.900 0.332 0.000 1.131 36 G CA 0.054 45.382 45.100 0.380 0.000 0.773 36 G HN 0.810 nan 8.290 nan 0.000 0.544 37 S N -2.334 113.490 115.700 0.207 0.000 2.588 37 S HA 0.590 5.061 4.470 0.001 0.000 0.269 37 S C -0.050 174.607 174.600 0.095 0.000 1.157 37 S CA -0.359 57.928 58.200 0.146 0.000 0.824 37 S CB 1.726 65.042 63.200 0.192 0.000 1.126 37 S HN -0.111 nan 8.310 nan 0.000 0.464 38 S N 0.205 115.949 115.700 0.074 0.000 2.603 38 S HA 0.301 4.771 4.470 0.001 0.000 0.232 38 S C -0.516 174.133 174.600 0.082 0.000 1.016 38 S CA -0.328 57.907 58.200 0.059 0.000 0.976 38 S CB -0.034 63.184 63.200 0.030 0.000 0.921 38 S HN 0.725 nan 8.310 nan 0.000 0.516 39 D N 0.933 121.409 120.400 0.126 0.000 2.294 39 D HA 0.346 4.986 4.640 0.001 0.000 0.250 39 D C -1.001 175.443 176.300 0.239 0.000 1.058 39 D CA -0.192 53.917 54.000 0.182 0.000 0.950 39 D CB 0.992 41.912 40.800 0.201 0.000 1.158 39 D HN 0.111 nan 8.370 nan 0.000 0.453 40 F N 2.885 122.858 119.950 0.038 0.000 2.493 40 F HA 0.501 5.028 4.527 0.001 0.000 0.329 40 F C -1.358 174.453 175.800 0.017 0.000 1.126 40 F CA -0.980 56.971 58.000 -0.082 0.000 0.937 40 F CB 0.911 39.846 39.000 -0.108 0.000 1.146 40 F HN 0.372 nan 8.300 nan 0.000 0.442 41 W N 5.864 126.926 121.300 -0.397 0.000 3.248 41 W HA 0.765 5.426 4.660 0.001 0.000 0.311 41 W C -2.528 173.645 176.519 -0.578 0.000 1.258 41 W CA -1.131 55.879 57.345 -0.558 0.000 1.191 41 W CB 0.722 29.995 29.460 -0.310 0.000 1.389 41 W HN 0.530 nan 8.180 nan 0.000 0.561 42 V N 1.880 121.607 119.914 -0.312 0.000 3.181 42 V HA 0.564 4.684 4.120 0.001 0.000 0.308 42 V C -2.186 173.860 176.094 -0.081 0.000 1.214 42 V CA -2.274 59.771 62.300 -0.425 0.000 1.053 42 V CB 3.234 34.467 31.823 -0.983 0.000 1.069 42 V HN 0.349 nan 8.190 nan 0.000 0.441 43 P HA 0.321 nan 4.420 nan 0.000 0.275 43 P C -1.219 176.099 177.300 0.029 0.000 1.228 43 P CA -0.007 63.109 63.100 0.026 0.000 0.786 43 P CB 0.902 32.634 31.700 0.053 0.000 0.927 44 S N 1.347 117.067 115.700 0.034 0.000 2.638 44 S HA 0.417 4.888 4.470 0.001 0.000 0.302 44 S C 1.245 175.838 174.600 -0.012 0.000 1.096 44 S CA -0.851 57.384 58.200 0.058 0.000 0.953 44 S CB 0.618 63.883 63.200 0.109 0.000 1.107 44 S HN 0.430 nan 8.310 nan 0.000 0.503 45 I N -1.512 118.978 120.570 -0.133 0.000 2.850 45 I HA -0.011 4.160 4.170 0.001 0.000 0.266 45 I C 1.080 177.019 176.117 -0.297 0.000 1.257 45 I CA 1.005 62.157 61.300 -0.247 0.000 1.465 45 I CB -0.709 37.060 38.000 -0.384 0.000 1.091 45 I HN 0.648 nan 8.210 nan 0.000 0.467 46 Y N 0.922 121.182 120.300 -0.067 0.000 2.490 46 Y HA 0.194 4.744 4.550 0.001 0.000 0.281 46 Y C 1.463 177.327 175.900 -0.061 0.000 1.174 46 Y CA -0.330 57.734 58.100 -0.061 0.000 1.295 46 Y CB -0.064 38.359 38.460 -0.062 0.000 1.062 46 Y HN 0.325 nan 8.280 nan 0.000 0.522 47 c N 2.088 120.716 118.600 0.047 0.000 2.325 47 c HA 0.207 4.778 4.570 0.001 0.000 0.347 47 c C 1.314 175.396 174.090 -0.013 0.000 1.263 47 c CA -0.514 55.815 56.329 0.001 0.000 1.806 47 c CB -0.105 42.386 42.510 -0.032 0.000 2.405 47 c HN 0.481 nan 8.230 nan 0.000 0.537 48 K N 2.861 123.253 120.400 -0.013 0.000 2.334 48 K HA 0.070 4.391 4.320 0.001 0.000 0.195 48 K C 0.992 177.582 176.600 -0.016 0.000 1.045 48 K CA 0.151 56.430 56.287 -0.014 0.000 1.004 48 K CB 0.056 32.552 32.500 -0.006 0.000 0.837 48 K HN 0.689 nan 8.250 nan 0.000 0.510 49 S N 2.207 117.895 115.700 -0.020 0.000 2.571 49 S HA -0.058 4.413 4.470 0.001 0.000 0.298 49 S C 0.959 175.555 174.600 -0.006 0.000 1.280 49 S CA -0.036 58.157 58.200 -0.012 0.000 1.052 49 S CB 0.319 63.503 63.200 -0.027 0.000 0.799 49 S HN 0.300 nan 8.310 nan 0.000 0.501 50 N N 1.748 120.450 118.700 0.003 0.000 2.133 50 N HA -0.271 4.470 4.740 0.001 0.000 0.193 50 N C 1.983 177.484 175.510 -0.016 0.000 1.012 50 N CA 1.207 54.253 53.050 -0.007 0.000 0.871 50 N CB -0.259 38.229 38.487 0.003 0.000 1.011 50 N HN 0.731 nan 8.380 nan 0.000 0.435 51 A N 0.594 123.421 122.820 0.013 0.000 1.902 51 A HA -0.154 4.166 4.320 0.001 0.000 0.217 51 A C 2.498 180.137 177.584 0.093 0.000 1.181 51 A CA 1.128 53.201 52.037 0.060 0.000 0.623 51 A CB -0.805 18.260 19.000 0.109 0.000 0.818 51 A HN 0.492 nan 8.150 nan 0.000 0.443 52 c N -0.723 117.890 118.600 0.022 0.000 2.435 52 c HA -0.022 4.549 4.570 0.001 0.000 0.279 52 c C 2.572 176.680 174.090 0.030 0.000 1.321 52 c CA 1.126 57.469 56.329 0.024 0.000 1.752 52 c CB -1.080 41.421 42.510 -0.015 0.000 1.959 52 c HN 0.592 nan 8.230 nan 0.000 0.500 53 K N 0.753 121.153 120.400 0.001 0.000 2.283 53 K HA -0.101 4.219 4.320 0.001 0.000 0.202 53 K C 1.351 177.921 176.600 -0.050 0.000 1.048 53 K CA 1.040 57.312 56.287 -0.025 0.000 0.948 53 K CB -0.175 32.306 32.500 -0.031 0.000 0.742 53 K HN 0.407 nan 8.250 nan 0.000 0.458 54 N N 0.031 118.697 118.700 -0.056 0.000 2.235 54 N HA 0.030 4.770 4.740 0.001 0.000 0.209 54 N C -0.874 174.418 175.510 -0.363 0.000 1.122 54 N CA 0.068 52.996 53.050 -0.202 0.000 0.845 54 N CB 0.333 38.663 38.487 -0.262 0.000 1.004 54 N HN 0.122 nan 8.380 nan 0.000 0.499 55 H N -1.532 117.482 119.070 -0.095 0.000 2.931 55 H HA 0.390 4.946 4.556 0.001 0.000 0.331 55 H C -0.747 174.561 175.328 -0.034 0.000 1.273 55 H CA -0.829 55.169 56.048 -0.084 0.000 1.171 55 H CB 0.697 30.410 29.762 -0.081 0.000 1.898 55 H HN -0.125 nan 8.280 nan 0.000 0.562 56 Q N 1.614 121.492 119.800 0.130 0.000 2.289 56 Q HA 0.199 4.540 4.340 0.001 0.000 0.273 56 Q C -0.409 175.783 176.000 0.320 0.000 1.029 56 Q CA 0.468 56.327 55.803 0.094 0.000 0.896 56 Q CB 0.373 29.040 28.738 -0.119 0.000 1.182 56 Q HN 0.394 nan 8.270 nan 0.000 0.385 57 R N 2.048 122.701 120.500 0.256 0.000 2.494 57 R HA 0.340 4.681 4.340 0.001 0.000 0.305 57 R C -0.444 176.082 176.300 0.376 0.000 0.959 57 R CA -0.789 55.476 56.100 0.275 0.000 0.864 57 R CB 1.180 31.533 30.300 0.088 0.000 1.159 57 R HN 0.414 nan 8.270 nan 0.000 0.446 58 F N 2.888 122.971 119.950 0.222 0.000 2.504 58 F HA 0.045 4.572 4.527 0.001 0.000 0.369 58 F C 0.192 175.970 175.800 -0.037 0.000 1.082 58 F CA -0.219 57.884 58.000 0.172 0.000 1.216 58 F CB 0.575 39.531 39.000 -0.074 0.000 1.108 58 F HN 0.357 nan 8.300 nan 0.000 0.554 59 D N 9.087 129.141 120.400 -0.577 0.000 2.485 59 D HA 0.275 4.916 4.640 0.001 0.000 0.229 59 D C -1.897 173.820 176.300 -0.971 0.000 1.101 59 D CA -2.328 51.304 54.000 -0.614 0.000 0.906 59 D CB 1.388 41.983 40.800 -0.340 0.000 1.019 59 D HN 0.254 nan 8.370 nan 0.000 0.516 60 P HA -0.112 nan 4.420 nan 0.000 0.221 60 P C 1.278 178.345 177.300 -0.388 0.000 1.150 60 P CA 0.508 63.018 63.100 -0.984 0.000 0.800 60 P CB 0.141 31.158 31.700 -1.138 0.000 0.787 61 R N 1.062 121.371 120.500 -0.319 0.000 2.285 61 R HA -0.025 4.316 4.340 0.001 0.000 0.213 61 R C 1.238 177.462 176.300 -0.127 0.000 1.068 61 R CA 1.108 57.120 56.100 -0.147 0.000 1.004 61 R CB -0.237 29.979 30.300 -0.140 0.000 0.873 61 R HN 0.119 nan 8.270 nan 0.000 0.467 62 K N 0.060 120.340 120.400 -0.200 0.000 2.358 62 K HA 0.105 4.426 4.320 0.001 0.000 0.197 62 K C 0.068 176.644 176.600 -0.040 0.000 1.025 62 K CA -0.045 56.177 56.287 -0.108 0.000 1.104 62 K CB 0.954 33.387 32.500 -0.113 0.000 0.855 62 K HN -0.043 nan 8.250 nan 0.000 0.531 63 S N 0.349 116.029 115.700 -0.034 0.000 2.451 63 S HA 0.142 4.613 4.470 0.001 0.000 0.301 63 S C 0.897 175.590 174.600 0.154 0.000 1.116 63 S CA -0.706 57.563 58.200 0.116 0.000 1.093 63 S CB 1.562 64.914 63.200 0.254 0.000 1.017 63 S HN 0.186 nan 8.310 nan 0.000 0.482 64 S N 2.759 118.546 115.700 0.145 0.000 2.501 64 S HA -0.013 4.458 4.470 0.001 0.000 0.220 64 S C 1.260 175.944 174.600 0.139 0.000 0.997 64 S CA 0.941 59.213 58.200 0.120 0.000 0.919 64 S CB -0.446 62.805 63.200 0.085 0.000 0.778 64 S HN 0.876 nan 8.310 nan 0.000 0.523 65 T N -1.271 113.395 114.554 0.186 0.000 3.092 65 T HA 0.348 4.699 4.350 0.001 0.000 0.258 65 T C 0.101 174.938 174.700 0.228 0.000 1.031 65 T CA -0.633 61.569 62.100 0.170 0.000 0.925 65 T CB -0.670 68.284 68.868 0.144 0.000 1.036 65 T HN 0.359 nan 8.240 nan 0.000 0.544 66 F N 2.469 122.525 119.950 0.177 0.000 2.518 66 F HA 0.411 4.939 4.527 0.001 0.000 0.359 66 F C 0.408 176.305 175.800 0.163 0.000 1.118 66 F CA -0.091 58.041 58.000 0.219 0.000 1.287 66 F CB 0.591 39.738 39.000 0.245 0.000 1.132 66 F HN 0.038 nan 8.300 nan 0.000 0.587 67 Q N 6.170 125.328 119.800 -1.070 0.000 2.759 67 Q HA 0.074 4.414 4.340 0.001 0.000 0.225 67 Q C -1.185 174.197 176.000 -1.029 0.000 0.823 67 Q CA -0.460 54.872 55.803 -0.784 0.000 0.828 67 Q CB 1.136 29.755 28.738 -0.199 0.000 1.425 67 Q HN 0.935 nan 8.270 nan 0.000 0.449 68 N N 2.723 120.837 118.700 -0.976 0.000 2.395 68 N HA -0.018 4.723 4.740 0.001 0.000 0.246 68 N C 0.384 175.748 175.510 -0.243 0.000 1.246 68 N CA 0.264 53.095 53.050 -0.364 0.000 0.879 68 N CB 0.673 39.170 38.487 0.017 0.000 1.098 68 N HN 0.617 nan 8.380 nan 0.000 0.444 69 L N 2.140 123.241 121.223 -0.203 0.000 2.653 69 L HA 0.277 4.618 4.340 0.001 0.000 0.230 69 L C 1.428 178.176 176.870 -0.203 0.000 1.055 69 L CA 0.839 55.543 54.840 -0.227 0.000 0.880 69 L CB 0.012 41.858 42.059 -0.355 0.000 1.195 69 L HN 0.953 nan 8.230 nan 0.000 0.492 70 G N 0.437 109.140 108.800 -0.161 0.000 2.267 70 G HA2 -0.254 3.707 3.960 0.001 0.000 0.257 70 G HA3 -0.254 3.707 3.960 0.001 0.000 0.257 70 G C 0.145 174.937 174.900 -0.180 0.000 0.998 70 G CA 0.262 45.273 45.100 -0.149 0.000 0.620 70 G HN 0.188 nan 8.290 nan 0.000 0.529 71 K N 1.805 122.053 120.400 -0.253 0.000 2.414 71 K HA 0.328 4.649 4.320 0.001 0.000 0.272 71 K C -2.184 174.331 176.600 -0.142 0.000 0.993 71 K CA -1.345 54.779 56.287 -0.272 0.000 0.964 71 K CB 0.566 32.787 32.500 -0.465 0.000 0.925 71 K HN 0.318 nan 8.250 nan 0.000 0.487 72 P HA 0.276 nan 4.420 nan 0.000 0.282 72 P C -0.893 176.382 177.300 -0.042 0.000 1.249 72 P CA -0.671 62.388 63.100 -0.068 0.000 0.806 72 P CB 0.849 32.515 31.700 -0.057 0.000 0.984 73 L N 1.493 122.666 121.223 -0.082 0.000 2.482 73 L HA 0.544 4.885 4.340 0.001 0.000 0.269 73 L C -0.973 175.796 176.870 -0.168 0.000 0.967 73 L CA -0.212 54.570 54.840 -0.096 0.000 0.851 73 L CB 1.926 43.931 42.059 -0.090 0.000 1.242 73 L HN 0.267 nan 8.230 nan 0.000 0.404 74 S N 4.759 120.367 115.700 -0.153 0.000 2.454 74 S HA 0.886 5.356 4.470 0.001 0.000 0.306 74 S C -0.682 173.783 174.600 -0.224 0.000 1.100 74 S CA -0.331 57.747 58.200 -0.203 0.000 1.087 74 S CB 0.764 63.872 63.200 -0.153 0.000 1.019 74 S HN 0.545 nan 8.310 nan 0.000 0.480 75 I N 3.273 123.659 120.570 -0.306 0.000 3.095 75 I HA 0.493 4.663 4.170 0.001 0.000 0.310 75 I C -1.061 174.906 176.117 -0.249 0.000 1.196 75 I CA -0.502 60.670 61.300 -0.214 0.000 0.985 75 I CB 2.325 40.196 38.000 -0.214 0.000 1.250 75 I HN 0.614 nan 8.210 nan 0.000 0.446 76 H N 3.243 122.401 119.070 0.147 0.000 2.609 76 H HA 0.429 4.986 4.556 0.002 0.000 0.344 76 H C -1.861 173.661 175.328 0.324 0.000 1.040 76 H CA -0.512 55.656 56.048 0.200 0.000 1.216 76 H CB 1.946 31.786 29.762 0.130 0.000 1.529 76 H HN 0.487 nan 8.280 nan 0.000 0.519 77 Y N 2.241 122.746 120.300 0.342 0.000 2.315 77 Y HA 0.379 4.930 4.550 0.002 0.000 0.324 77 Y C 0.713 176.666 175.900 0.090 0.000 1.062 77 Y CA 0.499 58.747 58.100 0.247 0.000 1.159 77 Y CB 0.741 39.415 38.460 0.356 0.000 1.145 77 Y HN 0.961 nan 8.280 nan 0.000 0.442 78 G N 3.296 111.900 108.800 -0.328 0.000 2.591 78 G HA2 -0.419 3.541 3.960 0.001 0.000 0.298 78 G HA3 -0.419 3.541 3.960 0.001 0.000 0.298 78 G C 0.890 175.715 174.900 -0.124 0.000 1.195 78 G CA 0.836 45.741 45.100 -0.324 0.000 0.989 78 G HN 1.230 nan 8.290 nan 0.000 0.551 79 T N 0.197 114.688 114.554 -0.105 0.000 3.129 79 T HA 0.482 4.832 4.350 0.001 0.000 0.251 79 T C 1.330 176.045 174.700 0.026 0.000 1.117 79 T CA 1.163 63.239 62.100 -0.040 0.000 1.034 79 T CB 0.160 69.005 68.868 -0.038 0.000 0.968 79 T HN 1.637 nan 8.240 nan 0.000 0.526 80 G N 0.554 109.363 108.800 0.014 0.000 2.444 80 G HA2 0.490 4.450 3.960 0.001 0.000 0.268 80 G HA3 0.490 4.450 3.960 0.001 0.000 0.268 80 G C -0.799 174.335 174.900 0.390 0.000 1.203 80 G CA -0.514 44.645 45.100 0.099 0.000 0.835 80 G HN 0.278 nan 8.290 nan 0.000 0.543 81 S N 1.506 117.471 115.700 0.441 0.000 2.672 81 S HA 0.512 4.982 4.470 0.001 0.000 0.291 81 S C -0.453 174.209 174.600 0.103 0.000 1.145 81 S CA -0.580 57.750 58.200 0.217 0.000 1.013 81 S CB 1.503 64.777 63.200 0.122 0.000 1.017 81 S HN 0.644 nan 8.310 nan 0.000 0.487 82 M N 4.058 123.569 119.600 -0.149 0.000 2.456 82 M HA 0.494 4.974 4.480 0.001 0.000 0.324 82 M C -1.269 174.773 176.300 -0.430 0.000 1.124 82 M CA -0.489 54.525 55.300 -0.476 0.000 0.959 82 M CB 1.730 33.746 32.600 -0.973 0.000 1.692 82 M HN 0.844 nan 8.290 nan 0.000 0.444 83 Q N 3.247 122.815 119.800 -0.387 0.000 2.356 83 Q HA 0.787 5.127 4.340 0.001 0.000 0.270 83 Q C -1.454 174.373 176.000 -0.289 0.000 1.058 83 Q CA -0.657 54.972 55.803 -0.290 0.000 0.802 83 Q CB 2.350 30.970 28.738 -0.196 0.000 1.303 83 Q HN 0.952 nan 8.270 nan 0.000 0.444 84 G N 2.317 110.967 108.800 -0.250 0.000 2.721 84 G HA2 0.640 4.601 3.960 0.001 0.000 0.296 84 G HA3 0.640 4.601 3.960 0.001 0.000 0.296 84 G C -1.493 173.322 174.900 -0.143 0.000 1.383 84 G CA -0.836 44.142 45.100 -0.202 0.000 0.788 84 G HN 0.625 nan 8.290 nan 0.000 0.500 85 I N 0.288 120.794 120.570 -0.106 0.000 2.498 85 I HA 0.300 4.471 4.170 0.001 0.000 0.290 85 I C -0.792 175.288 176.117 -0.062 0.000 1.032 85 I CA -0.810 60.437 61.300 -0.088 0.000 1.073 85 I CB 2.101 40.048 38.000 -0.088 0.000 1.251 85 I HN 0.134 nan 8.210 nan 0.000 0.426 86 L N 4.884 126.055 121.223 -0.088 0.000 2.453 86 L HA 0.486 4.826 4.340 0.001 0.000 0.272 86 L C 0.676 177.479 176.870 -0.110 0.000 1.182 86 L CA 0.700 55.477 54.840 -0.106 0.000 0.858 86 L CB 0.585 42.566 42.059 -0.130 0.000 1.120 86 L HN 0.762 nan 8.230 nan 0.000 0.474 87 G N 2.361 111.108 108.800 -0.088 0.000 3.105 87 G HA2 0.597 4.557 3.960 0.001 0.000 0.277 87 G HA3 0.597 4.557 3.960 0.001 0.000 0.277 87 G C -1.848 172.899 174.900 -0.255 0.000 1.375 87 G CA -0.324 44.720 45.100 -0.092 0.000 0.962 87 G HN 0.337 nan 8.290 nan 0.000 0.541 88 Y N -0.861 119.381 120.300 -0.097 0.000 2.512 88 Y HA 0.646 5.197 4.550 0.001 0.000 0.348 88 Y C -0.231 175.693 175.900 0.040 0.000 0.990 88 Y CA -0.535 57.541 58.100 -0.039 0.000 1.033 88 Y CB 3.131 41.552 38.460 -0.064 0.000 1.259 88 Y HN 0.595 nan 8.280 nan 0.000 0.461 89 D N -0.855 119.722 120.400 0.296 0.000 2.809 89 D HA 0.191 4.831 4.640 0.001 0.000 0.336 89 D C -1.527 174.890 176.300 0.194 0.000 1.367 89 D CA -0.470 53.683 54.000 0.255 0.000 0.815 89 D CB 2.011 43.012 40.800 0.334 0.000 1.381 89 D HN 0.400 nan 8.370 nan 0.000 0.471 90 T N 0.710 115.372 114.554 0.180 0.000 2.744 90 T HA 0.526 4.876 4.350 0.001 0.000 0.291 90 T C -0.038 174.763 174.700 0.168 0.000 0.957 90 T CA -0.449 61.742 62.100 0.152 0.000 1.002 90 T CB 1.005 69.956 68.868 0.137 0.000 0.919 90 T HN 0.149 nan 8.240 nan 0.000 0.468 91 V N 3.730 123.733 119.914 0.149 0.000 2.481 91 V HA 0.490 4.610 4.120 0.001 0.000 0.286 91 V C 0.462 176.641 176.094 0.142 0.000 1.042 91 V CA -0.711 61.679 62.300 0.150 0.000 0.928 91 V CB 1.624 33.487 31.823 0.068 0.000 0.986 91 V HN 0.910 nan 8.190 nan 0.000 0.462 92 T N 3.883 118.557 114.554 0.201 0.000 2.815 92 T HA 0.534 4.885 4.350 0.001 0.000 0.289 92 T C -0.491 174.363 174.700 0.257 0.000 1.000 92 T CA -0.327 61.908 62.100 0.224 0.000 0.958 92 T CB 1.252 70.269 68.868 0.249 0.000 0.944 92 T HN 0.422 nan 8.240 nan 0.000 0.442 93 V N 3.156 123.177 119.914 0.179 0.000 2.325 93 V HA 0.531 4.651 4.120 0.001 0.000 0.280 93 V C 0.981 177.165 176.094 0.150 0.000 1.016 93 V CA -0.506 61.895 62.300 0.169 0.000 0.818 93 V CB 0.326 32.221 31.823 0.121 0.000 1.019 93 V HN 1.127 nan 8.190 nan 0.000 0.434 94 S N 5.029 120.840 115.700 0.185 0.000 4.150 94 S HA -0.401 4.070 4.470 0.001 0.000 0.551 94 S C 1.580 176.244 174.600 0.106 0.000 1.874 94 S CA 2.706 60.990 58.200 0.141 0.000 4.241 94 S CB -1.133 62.131 63.200 0.107 0.000 0.292 94 S HN 0.869 nan 8.310 nan 0.000 0.469 95 N N 1.417 120.168 118.700 0.084 0.000 2.171 95 N HA 0.287 5.028 4.740 0.001 0.000 0.184 95 N C 0.626 176.175 175.510 0.064 0.000 1.021 95 N CA 1.386 54.476 53.050 0.067 0.000 0.854 95 N CB -0.300 38.225 38.487 0.064 0.000 0.994 95 N HN 0.574 nan 8.380 nan 0.000 0.426 96 I N 0.908 121.521 120.570 0.071 0.000 2.496 96 I HA 0.046 4.216 4.170 0.001 0.000 0.285 96 I C -0.421 175.735 176.117 0.066 0.000 1.080 96 I CA -0.286 61.051 61.300 0.062 0.000 1.404 96 I CB 0.938 38.974 38.000 0.059 0.000 1.403 96 I HN -0.245 nan 8.210 nan 0.000 0.539 97 V N 5.410 125.355 119.914 0.052 0.000 2.370 97 V HA 0.226 4.346 4.120 0.001 0.000 0.283 97 V C -0.465 175.653 176.094 0.040 0.000 1.023 97 V CA -0.330 62.004 62.300 0.056 0.000 0.857 97 V CB 1.676 33.531 31.823 0.054 0.000 0.985 97 V HN 0.727 nan 8.190 nan 0.000 0.443 98 D N 3.955 124.383 120.400 0.047 0.000 2.408 98 D HA 0.313 4.953 4.640 0.001 0.000 0.261 98 D C 1.012 177.344 176.300 0.053 0.000 1.190 98 D CA -0.496 53.522 54.000 0.031 0.000 0.910 98 D CB 0.878 41.685 40.800 0.012 0.000 1.097 98 D HN 0.477 nan 8.370 nan 0.000 0.522 99 I N 0.735 121.327 120.570 0.037 0.000 2.202 99 I HA -0.022 4.148 4.170 0.001 0.000 0.242 99 I C 0.906 177.042 176.117 0.031 0.000 1.091 99 I CA 0.840 62.162 61.300 0.037 0.000 1.368 99 I CB 0.029 38.037 38.000 0.013 0.000 1.058 99 I HN 0.278 nan 8.210 nan 0.000 0.410 100 Q N 1.623 121.426 119.800 0.006 0.000 2.965 100 Q HA 0.242 4.582 4.340 0.001 0.000 0.288 100 Q C -0.682 175.422 176.000 0.174 0.000 0.974 100 Q CA -0.555 55.228 55.803 -0.034 0.000 0.849 100 Q CB 0.580 29.151 28.738 -0.279 0.000 1.280 100 Q HN 0.393 nan 8.270 nan 0.000 0.441 101 Q N 1.076 121.020 119.800 0.240 0.000 2.294 101 Q HA 0.213 4.553 4.340 0.001 0.000 0.257 101 Q C -0.689 175.512 176.000 0.335 0.000 0.955 101 Q CA 0.286 56.252 55.803 0.271 0.000 0.936 101 Q CB 1.337 30.204 28.738 0.214 0.000 1.188 101 Q HN 0.359 nan 8.270 nan 0.000 0.420 102 T N 3.051 117.767 114.554 0.270 0.000 2.908 102 T HA 0.289 4.640 4.350 0.001 0.000 0.301 102 T C -1.022 173.725 174.700 0.080 0.000 1.019 102 T CA 0.239 62.361 62.100 0.036 0.000 1.152 102 T CB 0.099 69.001 68.868 0.056 0.000 0.966 102 T HN 0.489 nan 8.240 nan 0.000 0.540 103 V N 3.829 123.709 119.914 -0.056 0.000 2.817 103 V HA 0.729 4.849 4.120 0.001 0.000 0.303 103 V C 0.057 176.031 176.094 -0.201 0.000 1.151 103 V CA -0.459 61.714 62.300 -0.213 0.000 0.929 103 V CB 2.010 33.583 31.823 -0.416 0.000 1.030 103 V HN 0.977 nan 8.190 nan 0.000 0.427 104 G N 5.841 114.513 108.800 -0.213 0.000 2.432 104 G HA2 0.571 4.531 3.960 0.001 0.000 0.257 104 G HA3 0.571 4.531 3.960 0.001 0.000 0.257 104 G C -0.830 173.995 174.900 -0.125 0.000 1.238 104 G CA -0.522 44.523 45.100 -0.092 0.000 0.838 104 G HN 0.779 nan 8.290 nan 0.000 0.547 105 L N 2.587 123.763 121.223 -0.077 0.000 2.319 105 L HA 0.289 4.630 4.340 0.001 0.000 0.281 105 L C 0.848 177.679 176.870 -0.065 0.000 1.005 105 L CA -0.757 54.055 54.840 -0.046 0.000 0.828 105 L CB 1.594 43.678 42.059 0.042 0.000 1.227 105 L HN 0.718 nan 8.230 nan 0.000 0.415 106 S N 0.823 116.477 115.700 -0.077 0.000 2.579 106 S HA 0.238 4.708 4.470 0.001 0.000 0.275 106 S C 0.851 175.399 174.600 -0.087 0.000 1.345 106 S CA 0.231 58.336 58.200 -0.158 0.000 1.031 106 S CB 1.443 64.495 63.200 -0.248 0.000 0.892 106 S HN 0.784 nan 8.310 nan 0.000 0.529 107 T N -1.896 112.584 114.554 -0.123 0.000 3.057 107 T HA 0.234 4.584 4.350 0.001 0.000 0.254 107 T C 0.055 174.701 174.700 -0.091 0.000 0.965 107 T CA -0.328 61.732 62.100 -0.068 0.000 0.978 107 T CB -0.158 68.666 68.868 -0.072 0.000 1.169 107 T HN 0.821 nan 8.240 nan 0.000 0.489 108 Q N 0.934 120.645 119.800 -0.149 0.000 2.285 108 Q HA 0.600 4.940 4.340 0.001 0.000 0.269 108 Q C -1.720 174.129 176.000 -0.251 0.000 1.030 108 Q CA -0.578 55.135 55.803 -0.151 0.000 0.788 108 Q CB 2.324 31.000 28.738 -0.103 0.000 1.266 108 Q HN 0.463 nan 8.270 nan 0.000 0.438 109 E N 2.262 122.326 120.200 -0.227 0.000 3.626 109 E HA 0.245 4.595 4.350 0.001 0.000 0.245 109 E C -2.608 173.985 176.600 -0.012 0.000 1.236 109 E CA -1.485 54.727 56.400 -0.313 0.000 1.072 109 E CB 1.338 30.696 29.700 -0.571 0.000 1.309 109 E HN 0.456 nan 8.360 nan 0.000 0.400 110 P HA 0.274 nan 4.420 nan 0.000 0.274 110 P C 0.472 177.884 177.300 0.187 0.000 1.231 110 P CA 0.427 63.585 63.100 0.098 0.000 0.790 110 P CB 1.196 32.932 31.700 0.060 0.000 0.951 111 G N 2.489 111.379 108.800 0.151 0.000 2.721 111 G HA2 -0.157 3.804 3.960 0.001 0.000 0.686 111 G HA3 -0.157 3.804 3.960 0.001 0.000 0.686 111 G C 0.271 175.280 174.900 0.182 0.000 1.236 111 G CA -0.380 44.812 45.100 0.153 0.000 0.786 111 G HN 0.436 nan 8.290 nan 0.000 0.616 112 D N 0.107 120.608 120.400 0.169 0.000 2.218 112 D HA -0.112 4.529 4.640 0.001 0.000 0.204 112 D C 2.783 179.215 176.300 0.220 0.000 0.976 112 D CA 1.464 55.617 54.000 0.256 0.000 0.853 112 D CB -0.170 40.823 40.800 0.321 0.000 0.939 112 D HN 0.467 nan 8.370 nan 0.000 0.481 113 V N 0.750 120.709 119.914 0.076 0.000 2.250 113 V HA -0.308 3.813 4.120 0.001 0.000 0.250 113 V C 2.235 178.267 176.094 -0.103 0.000 1.060 113 V CA 1.674 63.939 62.300 -0.058 0.000 1.030 113 V CB -0.901 30.795 31.823 -0.211 0.000 0.643 113 V HN 0.116 nan 8.190 nan 0.000 0.445 114 F N 0.610 120.625 119.950 0.109 0.000 2.163 114 F HA -0.131 4.397 4.527 0.001 0.000 0.297 114 F C 2.701 178.444 175.800 -0.095 0.000 1.094 114 F CA 1.613 59.599 58.000 -0.023 0.000 1.290 114 F CB -1.131 37.856 39.000 -0.023 0.000 1.017 114 F HN 0.071 nan 8.300 nan 0.000 0.483 115 T N -0.700 113.910 114.554 0.093 0.000 2.653 115 T HA -0.290 4.061 4.350 0.001 0.000 0.268 115 T C 1.419 175.855 174.700 -0.440 0.000 1.035 115 T CA 1.922 63.901 62.100 -0.202 0.000 1.154 115 T CB -0.744 67.820 68.868 -0.506 0.000 0.862 115 T HN 0.301 nan 8.240 nan 0.000 0.441 116 Y N 1.288 121.630 120.300 0.070 0.000 2.523 116 Y HA 0.528 5.079 4.550 0.001 0.000 0.279 116 Y C 1.605 177.479 175.900 -0.045 0.000 1.139 116 Y CA -0.597 57.515 58.100 0.020 0.000 1.296 116 Y CB -0.303 38.187 38.460 0.049 0.000 1.045 116 Y HN 0.172 nan 8.280 nan 0.000 0.538 117 A N 0.823 123.612 122.820 -0.051 0.000 2.466 117 A HA 0.025 4.346 4.320 0.001 0.000 0.238 117 A C 1.297 178.601 177.584 -0.467 0.000 1.074 117 A CA -0.126 51.704 52.037 -0.346 0.000 0.774 117 A CB 0.378 18.858 19.000 -0.865 0.000 1.015 117 A HN 0.348 nan 8.150 nan 0.000 0.498 118 E N 0.416 120.253 120.200 -0.606 0.000 2.318 118 E HA 0.040 4.391 4.350 0.001 0.000 0.193 118 E C 0.071 176.251 176.600 -0.700 0.000 0.998 118 E CA 0.349 56.347 56.400 -0.669 0.000 0.859 118 E CB -0.079 29.156 29.700 -0.775 0.000 0.812 118 E HN 0.698 nan 8.360 nan 0.000 0.492 119 F N 0.019 119.691 119.950 -0.463 0.000 2.368 119 F HA 0.349 4.876 4.527 0.001 0.000 0.315 119 F C 1.129 176.747 175.800 -0.304 0.000 1.145 119 F CA -0.933 56.790 58.000 -0.462 0.000 1.095 119 F CB 0.446 39.262 39.000 -0.306 0.000 1.286 119 F HN -0.363 nan 8.300 nan 0.000 0.530 120 D N 0.077 120.429 120.400 -0.081 0.000 2.149 120 D HA 0.214 4.855 4.640 0.001 0.000 0.206 120 D C 0.876 177.031 176.300 -0.240 0.000 0.967 120 D CA 1.333 55.252 54.000 -0.136 0.000 0.848 120 D CB 0.092 40.964 40.800 0.120 0.000 0.998 120 D HN 0.736 nan 8.370 nan 0.000 0.474 121 G N -0.563 108.059 108.800 -0.297 0.000 2.870 121 G HA2 0.648 4.609 3.960 0.001 0.000 0.299 121 G HA3 0.648 4.609 3.960 0.001 0.000 0.299 121 G C -1.398 172.977 174.900 -0.875 0.000 1.324 121 G CA -0.606 43.908 45.100 -0.977 0.000 0.808 121 G HN 0.004 nan 8.290 nan 0.000 0.535 122 I N 0.189 119.949 120.570 -1.349 0.000 2.545 122 I HA 0.451 4.622 4.170 0.001 0.000 0.292 122 I C -1.015 174.795 176.117 -0.512 0.000 1.040 122 I CA -0.669 60.153 61.300 -0.796 0.000 1.068 122 I CB 2.528 40.212 38.000 -0.526 0.000 1.251 122 I HN 0.268 nan 8.210 nan 0.000 0.424 123 L N 5.438 126.413 121.223 -0.412 0.000 2.324 123 L HA 0.608 4.948 4.340 0.001 0.000 0.274 123 L C 0.393 177.136 176.870 -0.211 0.000 1.012 123 L CA -0.396 54.262 54.840 -0.304 0.000 0.859 123 L CB 0.908 42.622 42.059 -0.576 0.000 1.224 123 L HN 0.766 nan 8.230 nan 0.000 0.429 124 G N 4.626 113.374 108.800 -0.087 0.000 2.380 124 G HA2 0.208 4.168 3.960 0.001 0.000 0.242 124 G HA3 0.208 4.168 3.960 0.001 0.000 0.242 124 G C 0.223 175.093 174.900 -0.050 0.000 1.298 124 G CA -0.262 44.827 45.100 -0.019 0.000 0.878 124 G HN 0.776 nan 8.290 nan 0.000 0.542 125 M N 1.983 121.563 119.600 -0.033 0.000 2.511 125 M HA 0.255 4.736 4.480 0.001 0.000 0.387 125 M C 1.021 177.443 176.300 0.203 0.000 1.112 125 M CA -0.395 54.859 55.300 -0.076 0.000 0.921 125 M CB 0.861 33.193 32.600 -0.448 0.000 1.501 125 M HN 0.593 nan 8.290 nan 0.000 0.538 126 A N 0.076 123.021 122.820 0.208 0.000 2.251 126 A HA 0.488 4.809 4.320 0.001 0.000 0.278 126 A C -0.686 176.893 177.584 -0.008 0.000 1.206 126 A CA -0.119 52.032 52.037 0.191 0.000 0.822 126 A CB 0.129 19.191 19.000 0.103 0.000 1.187 126 A HN 0.357 nan 8.150 nan 0.000 0.504 127 Y N 0.353 120.555 120.300 -0.164 0.000 2.397 127 Y HA 0.177 4.728 4.550 0.001 0.000 0.335 127 Y C -0.895 174.953 175.900 -0.087 0.000 1.213 127 Y CA -0.912 57.093 58.100 -0.158 0.000 1.391 127 Y CB 0.404 38.712 38.460 -0.252 0.000 1.293 127 Y HN 0.499 nan 8.280 nan 0.000 0.557 128 P HA -0.248 nan 4.420 nan 0.000 0.217 128 P C 1.235 178.550 177.300 0.025 0.000 1.148 128 P CA 2.174 65.301 63.100 0.045 0.000 0.828 128 P CB -0.031 31.695 31.700 0.045 0.000 0.783 129 S N -1.538 114.180 115.700 0.030 0.000 2.500 129 S HA -0.093 4.378 4.470 0.001 0.000 0.239 129 S C 1.743 176.311 174.600 -0.053 0.000 0.989 129 S CA 0.654 58.841 58.200 -0.021 0.000 0.951 129 S CB -1.056 62.114 63.200 -0.049 0.000 0.759 129 S HN 0.023 nan 8.310 nan 0.000 0.523 130 L N 0.814 122.001 121.223 -0.060 0.000 2.556 130 L HA 0.537 4.878 4.340 0.001 0.000 0.226 130 L C 1.298 178.149 176.870 -0.032 0.000 1.089 130 L CA 0.241 55.025 54.840 -0.094 0.000 0.864 130 L CB -0.516 41.434 42.059 -0.182 0.000 1.067 130 L HN 0.384 nan 8.230 nan 0.000 0.477 131 A N -0.621 122.195 122.820 -0.008 0.000 2.483 131 A HA 0.366 4.687 4.320 0.001 0.000 0.238 131 A C 0.818 178.403 177.584 0.002 0.000 1.070 131 A CA 0.046 52.091 52.037 0.014 0.000 0.770 131 A CB -0.041 18.973 19.000 0.023 0.000 1.008 131 A HN 0.270 nan 8.150 nan 0.000 0.497 132 S N 0.586 116.297 115.700 0.019 0.000 2.596 132 S HA 0.133 4.604 4.470 0.001 0.000 0.260 132 S C 0.330 174.919 174.600 -0.018 0.000 1.336 132 S CA -0.367 57.838 58.200 0.008 0.000 0.993 132 S CB 0.267 63.481 63.200 0.023 0.000 0.923 132 S HN 0.723 nan 8.310 nan 0.000 0.567 133 E N -0.018 120.154 120.200 -0.048 0.000 2.392 133 E HA 0.117 4.467 4.350 0.001 0.000 0.264 133 E C -0.525 176.022 176.600 -0.088 0.000 1.024 133 E CA 0.170 56.452 56.400 -0.197 0.000 0.903 133 E CB 0.125 29.625 29.700 -0.334 0.000 0.963 133 E HN 0.695 nan 8.360 nan 0.000 0.432 134 Y N -0.829 119.458 120.300 -0.023 0.000 4.936 134 Y HA -0.289 4.262 4.550 0.001 0.000 0.266 134 Y C 0.574 176.453 175.900 -0.035 0.000 0.909 134 Y CA 0.686 58.765 58.100 -0.035 0.000 1.828 134 Y CB -1.395 37.026 38.460 -0.065 0.000 1.283 134 Y HN 0.363 nan 8.280 nan 0.000 0.511 135 S N 0.469 116.211 115.700 0.071 0.000 2.462 135 S HA 0.703 5.174 4.470 0.001 0.000 0.294 135 S C -0.494 174.138 174.600 0.053 0.000 1.144 135 S CA -0.531 57.707 58.200 0.064 0.000 1.088 135 S CB 0.416 63.655 63.200 0.066 0.000 1.009 135 S HN 0.177 nan 8.310 nan 0.000 0.484 136 I N 6.830 127.443 120.570 0.072 0.000 2.389 136 I HA 0.428 4.598 4.170 0.001 0.000 0.288 136 I C -2.282 173.877 176.117 0.069 0.000 0.999 136 I CA -2.363 58.975 61.300 0.064 0.000 1.129 136 I CB 1.370 39.414 38.000 0.074 0.000 1.288 136 I HN 0.428 nan 8.210 nan 0.000 0.444 137 P HA 0.095 nan 4.420 nan 0.000 0.269 137 P C 1.153 178.469 177.300 0.027 0.000 1.209 137 P CA -0.238 62.891 63.100 0.048 0.000 0.776 137 P CB 0.732 32.459 31.700 0.046 0.000 0.876 138 V N 2.459 122.363 119.914 -0.016 0.000 2.252 138 V HA -0.290 3.831 4.120 0.001 0.000 0.249 138 V C 1.944 178.031 176.094 -0.012 0.000 1.056 138 V CA 1.940 64.199 62.300 -0.068 0.000 1.022 138 V CB -1.283 30.397 31.823 -0.239 0.000 0.641 138 V HN 0.582 nan 8.190 nan 0.000 0.445 139 F N 1.072 120.947 119.950 -0.126 0.000 2.161 139 F HA -0.258 4.269 4.527 0.001 0.000 0.300 139 F C 2.100 177.875 175.800 -0.040 0.000 1.089 139 F CA 2.165 60.109 58.000 -0.092 0.000 1.282 139 F CB -0.228 38.695 39.000 -0.129 0.000 1.010 139 F HN 0.260 nan 8.300 nan 0.000 0.485 140 D N -0.218 120.162 120.400 -0.032 0.000 2.123 140 D HA -0.207 4.434 4.640 0.001 0.000 0.196 140 D C 1.932 178.149 176.300 -0.139 0.000 0.992 140 D CA 1.338 55.289 54.000 -0.082 0.000 0.833 140 D CB -0.306 40.486 40.800 -0.012 0.000 0.954 140 D HN 0.179 nan 8.370 nan 0.000 0.455 141 N N -0.148 118.490 118.700 -0.104 0.000 2.084 141 N HA -0.082 4.659 4.740 0.001 0.000 0.190 141 N C 1.762 177.175 175.510 -0.162 0.000 1.030 141 N CA 0.847 53.840 53.050 -0.095 0.000 0.849 141 N CB -0.192 38.272 38.487 -0.038 0.000 1.012 141 N HN 0.243 nan 8.380 nan 0.000 0.423 142 M N -0.237 119.237 119.600 -0.210 0.000 2.149 142 M HA -0.114 4.366 4.480 0.001 0.000 0.261 142 M C 2.029 178.130 176.300 -0.332 0.000 1.064 142 M CA 1.356 56.501 55.300 -0.258 0.000 1.102 142 M CB -0.230 32.195 32.600 -0.291 0.000 1.369 142 M HN 0.139 nan 8.290 nan 0.000 0.408 143 M N -0.190 119.153 119.600 -0.429 0.000 2.123 143 M HA -0.148 4.332 4.480 0.001 0.000 0.263 143 M C 1.766 177.875 176.300 -0.320 0.000 1.069 143 M CA 1.281 56.371 55.300 -0.350 0.000 1.133 143 M CB -0.586 31.826 32.600 -0.313 0.000 1.356 143 M HN 0.221 nan 8.290 nan 0.000 0.415 144 N N 0.856 119.388 118.700 -0.279 0.000 2.061 144 N HA -0.148 4.593 4.740 0.001 0.000 0.193 144 N C 1.328 176.536 175.510 -0.503 0.000 1.030 144 N CA 1.293 54.157 53.050 -0.310 0.000 0.856 144 N CB -0.450 37.934 38.487 -0.171 0.000 1.023 144 N HN 0.406 nan 8.380 nan 0.000 0.424 145 R N 0.008 120.288 120.500 -0.366 0.000 2.320 145 R HA 0.083 4.423 4.340 0.001 0.000 0.211 145 R C -0.391 175.791 176.300 -0.198 0.000 0.931 145 R CA -0.063 55.877 56.100 -0.268 0.000 1.071 145 R CB -0.379 29.855 30.300 -0.110 0.000 1.025 145 R HN 0.456 nan 8.270 nan 0.000 0.495 146 H N -0.596 118.441 119.070 -0.055 0.000 2.770 146 H HA -0.130 4.426 4.556 0.001 0.000 0.309 146 H C 0.756 176.061 175.328 -0.039 0.000 1.206 146 H CA 0.520 56.541 56.048 -0.045 0.000 1.147 146 H CB -2.129 27.619 29.762 -0.023 0.000 1.422 146 H HN 0.228 nan 8.280 nan 0.000 0.420 147 L N -0.433 120.784 121.223 -0.010 0.000 2.395 147 L HA 0.048 4.389 4.340 0.001 0.000 0.218 147 L C 1.010 177.892 176.870 0.020 0.000 1.130 147 L CA 0.646 55.489 54.840 0.004 0.000 0.826 147 L CB 0.038 42.080 42.059 -0.028 0.000 0.941 147 L HN 0.322 nan 8.230 nan 0.000 0.451 148 V N -3.903 116.016 119.914 0.009 0.000 2.630 148 V HA 0.616 4.736 4.120 0.001 0.000 0.305 148 V C 1.094 177.238 176.094 0.082 0.000 1.046 148 V CA -0.363 61.971 62.300 0.057 0.000 0.934 148 V CB 1.421 33.281 31.823 0.062 0.000 1.003 148 V HN 0.030 nan 8.190 nan 0.000 0.451 149 A N 2.307 125.188 122.820 0.102 0.000 1.969 149 A HA 0.046 4.366 4.320 0.001 0.000 0.218 149 A C 1.075 178.722 177.584 0.104 0.000 1.169 149 A CA 1.554 53.647 52.037 0.094 0.000 0.635 149 A CB -0.267 18.788 19.000 0.091 0.000 0.810 149 A HN 1.003 nan 8.150 nan 0.000 0.445 150 Q N -0.981 118.902 119.800 0.138 0.000 2.391 150 Q HA 0.254 4.595 4.340 0.001 0.000 0.279 150 Q C -1.913 174.224 176.000 0.229 0.000 1.028 150 Q CA -0.735 55.161 55.803 0.154 0.000 0.836 150 Q CB 1.414 30.240 28.738 0.147 0.000 1.414 150 Q HN 0.200 nan 8.270 nan 0.000 0.397 151 D N 3.707 124.239 120.400 0.220 0.000 2.982 151 D HA 0.207 4.847 4.640 0.001 0.000 0.238 151 D C -0.545 176.035 176.300 0.467 0.000 1.168 151 D CA 0.465 54.659 54.000 0.323 0.000 0.947 151 D CB -0.588 40.331 40.800 0.198 0.000 1.147 151 D HN 0.292 nan 8.370 nan 0.000 0.450 152 L N -1.741 119.781 121.223 0.499 0.000 2.540 152 L HA 0.749 5.090 4.340 0.001 0.000 0.256 152 L C -0.973 176.053 176.870 0.260 0.000 1.001 152 L CA -1.597 53.416 54.840 0.289 0.000 0.843 152 L CB 1.064 43.226 42.059 0.172 0.000 1.436 152 L HN -0.155 nan 8.230 nan 0.000 0.410 153 F N -1.731 118.166 119.950 -0.087 0.000 2.613 153 F HA 0.946 5.473 4.527 0.001 0.000 0.314 153 F C -0.444 175.312 175.800 -0.073 0.000 1.075 153 F CA -1.087 56.808 58.000 -0.175 0.000 0.945 153 F CB 1.858 40.560 39.000 -0.496 0.000 1.310 153 F HN 0.498 nan 8.300 nan 0.000 0.467 154 S N 1.262 116.978 115.700 0.025 0.000 2.502 154 S HA 0.740 5.210 4.470 0.001 0.000 0.304 154 S C -1.083 173.411 174.600 -0.176 0.000 1.097 154 S CA -0.733 57.361 58.200 -0.177 0.000 1.045 154 S CB 1.825 64.989 63.200 -0.061 0.000 1.019 154 S HN 0.576 nan 8.310 nan 0.000 0.481 155 V N 3.794 123.540 119.914 -0.279 0.000 2.417 155 V HA 0.422 4.542 4.120 0.001 0.000 0.291 155 V C -1.122 174.802 176.094 -0.285 0.000 1.024 155 V CA -0.769 61.415 62.300 -0.192 0.000 0.861 155 V CB 0.867 32.663 31.823 -0.046 0.000 0.985 155 V HN 0.887 nan 8.190 nan 0.000 0.436 156 Y N 5.442 125.571 120.300 -0.284 0.000 2.345 156 Y HA 0.642 5.193 4.550 0.001 0.000 0.331 156 Y C -0.162 175.623 175.900 -0.191 0.000 0.959 156 Y CA -0.815 57.160 58.100 -0.208 0.000 1.204 156 Y CB 1.610 39.806 38.460 -0.440 0.000 1.135 156 Y HN 0.628 nan 8.280 nan 0.000 0.477 157 M N 5.954 125.091 119.600 -0.772 0.000 2.152 157 M HA 0.130 4.610 4.480 0.001 0.000 0.354 157 M C -0.741 175.125 176.300 -0.723 0.000 1.173 157 M CA -0.506 54.413 55.300 -0.634 0.000 1.110 157 M CB 0.319 32.551 32.600 -0.614 0.000 1.366 157 M HN 0.648 nan 8.290 nan 0.000 0.415 158 D N 4.043 124.111 120.400 -0.553 0.000 2.349 158 D HA -0.029 4.612 4.640 0.001 0.000 0.266 158 D C 1.478 177.722 176.300 -0.093 0.000 1.293 158 D CA 0.263 54.085 54.000 -0.297 0.000 0.926 158 D CB 0.713 41.526 40.800 0.023 0.000 1.090 158 D HN 0.557 nan 8.370 nan 0.000 0.502 159 R N 4.114 124.553 120.500 -0.101 0.000 2.091 159 R HA -0.206 4.135 4.340 0.001 0.000 0.238 159 R C 0.669 176.964 176.300 -0.008 0.000 1.136 159 R CA 1.025 57.098 56.100 -0.045 0.000 0.959 159 R CB -0.400 29.864 30.300 -0.060 0.000 0.856 159 R HN 0.279 nan 8.270 nan 0.000 0.437 160 N N 0.841 119.546 118.700 0.008 0.000 2.585 160 N HA -0.050 4.690 4.740 0.001 0.000 0.188 160 N C 0.745 176.266 175.510 0.019 0.000 1.102 160 N CA 1.365 54.427 53.050 0.021 0.000 0.920 160 N CB -0.295 38.219 38.487 0.045 0.000 0.963 160 N HN 0.634 nan 8.380 nan 0.000 0.447 161 G N 0.232 109.041 108.800 0.014 0.000 2.283 161 G HA2 -0.306 3.654 3.960 0.001 0.000 0.280 161 G HA3 -0.306 3.654 3.960 0.001 0.000 0.280 161 G C 0.791 175.693 174.900 0.003 0.000 1.029 161 G CA 0.709 45.806 45.100 -0.005 0.000 0.840 161 G HN 0.346 nan 8.290 nan 0.000 0.505 162 Q N -0.948 118.876 119.800 0.041 0.000 2.622 162 Q HA 0.061 4.401 4.340 0.001 0.000 0.208 162 Q C 1.448 177.501 176.000 0.089 0.000 0.911 162 Q CA 0.694 56.531 55.803 0.057 0.000 0.893 162 Q CB 0.094 28.872 28.738 0.067 0.000 1.124 162 Q HN 0.634 nan 8.270 nan 0.000 0.634 163 E N 1.713 122.003 120.200 0.150 0.000 2.335 163 E HA 0.192 4.543 4.350 0.001 0.000 0.191 163 E C -0.177 176.576 176.600 0.254 0.000 1.077 163 E CA -0.098 56.429 56.400 0.212 0.000 1.010 163 E CB 0.202 30.068 29.700 0.276 0.000 1.141 163 E HN 0.030 nan 8.360 nan 0.000 0.452 164 S N 1.639 117.425 115.700 0.142 0.000 2.563 164 S HA 0.201 4.672 4.470 0.001 0.000 0.284 164 S C 0.161 174.818 174.600 0.096 0.000 1.331 164 S CA 0.095 58.343 58.200 0.080 0.000 1.047 164 S CB 0.409 63.662 63.200 0.088 0.000 0.859 164 S HN 0.363 nan 8.310 nan 0.000 0.514 165 M N 2.590 122.215 119.600 0.042 0.000 2.413 165 M HA 0.596 5.077 4.480 0.001 0.000 0.287 165 M C -2.183 174.081 176.300 -0.060 0.000 1.186 165 M CA -0.680 54.629 55.300 0.015 0.000 0.927 165 M CB 1.713 34.348 32.600 0.058 0.000 1.715 165 M HN 0.551 nan 8.290 nan 0.000 0.478 166 L N 3.428 124.587 121.223 -0.106 0.000 2.313 166 L HA 0.867 5.207 4.340 0.001 0.000 0.283 166 L C -1.312 175.509 176.870 -0.082 0.000 1.013 166 L CA 0.436 55.166 54.840 -0.185 0.000 0.816 166 L CB 2.077 43.853 42.059 -0.472 0.000 1.236 166 L HN 0.805 nan 8.230 nan 0.000 0.419 167 T N 6.405 120.959 114.554 -0.000 0.000 2.809 167 T HA 0.512 4.863 4.350 0.001 0.000 0.284 167 T C -0.381 174.382 174.700 0.105 0.000 0.992 167 T CA -0.306 61.847 62.100 0.088 0.000 0.957 167 T CB 0.818 69.804 68.868 0.197 0.000 0.942 167 T HN 0.457 nan 8.240 nan 0.000 0.439 168 L N 2.835 124.124 121.223 0.110 0.000 2.265 168 L HA 0.529 4.870 4.340 0.001 0.000 0.288 168 L C 1.395 178.407 176.870 0.237 0.000 1.058 168 L CA -0.333 54.626 54.840 0.198 0.000 0.809 168 L CB 0.775 42.946 42.059 0.186 0.000 1.179 168 L HN 1.016 nan 8.230 nan 0.000 0.429 169 G N 2.623 111.610 108.800 0.311 0.000 2.162 169 G HA2 -0.173 3.787 3.960 0.001 0.000 0.260 169 G HA3 -0.173 3.787 3.960 0.001 0.000 0.260 169 G C 0.092 175.113 174.900 0.202 0.000 0.976 169 G CA 0.209 45.466 45.100 0.263 0.000 0.655 169 G HN 0.999 nan 8.290 nan 0.000 0.533 170 A N -1.059 121.880 122.820 0.198 0.000 2.587 170 A HA 0.852 5.172 4.320 0.001 0.000 0.293 170 A C -0.750 176.974 177.584 0.233 0.000 1.087 170 A CA -0.610 51.542 52.037 0.191 0.000 0.692 170 A CB 1.335 20.432 19.000 0.161 0.000 1.291 170 A HN 0.748 nan 8.150 nan 0.000 0.407 171 I N 1.163 121.887 120.570 0.256 0.000 2.404 171 I HA 0.400 4.571 4.170 0.001 0.000 0.293 171 I C -1.081 175.221 176.117 0.309 0.000 0.992 171 I CA -0.369 61.144 61.300 0.354 0.000 1.149 171 I CB 2.030 40.243 38.000 0.354 0.000 1.315 171 I HN 0.611 nan 8.210 nan 0.000 0.446 172 D N 8.061 128.677 120.400 0.360 0.000 2.481 172 D HA 0.339 4.980 4.640 0.001 0.000 0.246 172 D C -1.977 174.255 176.300 -0.114 0.000 1.109 172 D CA -2.273 51.780 54.000 0.088 0.000 0.845 172 D CB 2.337 43.154 40.800 0.028 0.000 1.160 172 D HN 0.120 nan 8.370 nan 0.000 0.534 173 P HA -0.065 nan 4.420 nan 0.000 0.229 173 P C 1.052 177.848 177.300 -0.839 0.000 1.160 173 P CA 0.514 63.174 63.100 -0.733 0.000 0.777 173 P CB 0.102 31.532 31.700 -0.449 0.000 0.814 174 S N -2.223 113.106 115.700 -0.618 0.000 2.603 174 S HA -0.084 4.387 4.470 0.001 0.000 0.229 174 S C 1.293 175.470 174.600 -0.704 0.000 0.972 174 S CA 0.283 58.122 58.200 -0.602 0.000 0.935 174 S CB -1.061 61.816 63.200 -0.538 0.000 0.769 174 S HN 0.024 nan 8.310 nan 0.000 0.536 175 Y N 1.118 121.042 120.300 -0.625 0.000 2.478 175 Y HA 0.334 4.884 4.550 0.001 0.000 0.261 175 Y C 0.456 176.072 175.900 -0.475 0.000 1.127 175 Y CA -1.505 56.158 58.100 -0.727 0.000 1.288 175 Y CB -0.081 37.822 38.460 -0.928 0.000 1.084 175 Y HN 0.591 nan 8.280 nan 0.000 0.530 176 Y N -2.656 117.433 120.300 -0.351 0.000 2.609 176 Y HA 0.719 5.269 4.550 0.001 0.000 0.342 176 Y C -0.336 175.483 175.900 -0.134 0.000 1.058 176 Y CA -2.038 55.950 58.100 -0.187 0.000 1.055 176 Y CB 0.762 39.116 38.460 -0.176 0.000 1.292 176 Y HN -0.169 nan 8.280 nan 0.000 0.476 177 T N -0.770 113.838 114.554 0.089 0.000 2.918 177 T HA 0.759 5.110 4.350 0.001 0.000 0.286 177 T C 0.494 175.287 174.700 0.155 0.000 1.026 177 T CA -0.119 61.998 62.100 0.028 0.000 1.031 177 T CB 1.025 69.892 68.868 -0.001 0.000 1.046 177 T HN 2.142 nan 8.240 nan 0.000 0.479 178 G N 1.332 110.182 108.800 0.084 0.000 2.525 178 G HA2 -0.074 3.887 3.960 0.001 0.000 0.248 178 G HA3 -0.074 3.887 3.960 0.001 0.000 0.248 178 G C -0.036 174.977 174.900 0.188 0.000 1.238 178 G CA -0.087 45.072 45.100 0.098 0.000 0.926 178 G HN 1.231 nan 8.290 nan 0.000 0.574 179 S N -1.297 114.489 115.700 0.143 0.000 2.681 179 S HA 0.738 5.209 4.470 0.001 0.000 0.299 179 S C 0.213 174.817 174.600 0.008 0.000 1.113 179 S CA -0.582 57.697 58.200 0.131 0.000 1.013 179 S CB 1.049 64.290 63.200 0.068 0.000 1.076 179 S HN 0.744 nan 8.310 nan 0.000 0.534 180 L N 3.313 124.462 121.223 -0.122 0.000 2.305 180 L HA 0.373 4.714 4.340 0.001 0.000 0.281 180 L C 0.162 176.826 176.870 -0.344 0.000 1.085 180 L CA -0.362 54.212 54.840 -0.442 0.000 0.813 180 L CB 0.807 42.485 42.059 -0.635 0.000 1.157 180 L HN 0.710 nan 8.230 nan 0.000 0.436 181 H N 3.757 122.549 119.070 -0.464 0.000 2.466 181 H HA 0.217 4.773 4.556 0.001 0.000 0.338 181 H C -1.687 173.384 175.328 -0.429 0.000 1.091 181 H CA -0.778 55.102 56.048 -0.279 0.000 1.207 181 H CB 1.015 30.734 29.762 -0.072 0.000 1.466 181 H HN 0.538 nan 8.280 nan 0.000 0.493 182 W N 5.399 126.464 121.300 -0.392 0.000 2.314 182 W HA 0.410 5.070 4.660 0.001 0.000 0.310 182 W C -0.788 175.399 176.519 -0.553 0.000 1.075 182 W CA -0.769 56.341 57.345 -0.391 0.000 1.253 182 W CB 1.476 30.830 29.460 -0.177 0.000 1.238 182 W HN 0.230 nan 8.180 nan 0.000 0.440 183 V N 5.945 125.673 119.914 -0.311 0.000 2.384 183 V HA 0.367 4.488 4.120 0.001 0.000 0.287 183 V C -2.031 174.013 176.094 -0.084 0.000 1.020 183 V CA -2.438 59.676 62.300 -0.311 0.000 0.850 183 V CB 1.515 32.956 31.823 -0.638 0.000 0.987 183 V HN 0.275 nan 8.190 nan 0.000 0.436 184 P HA 0.195 nan 4.420 nan 0.000 0.279 184 P C -0.436 176.944 177.300 0.133 0.000 1.239 184 P CA -0.152 62.990 63.100 0.071 0.000 0.789 184 P CB 0.998 32.728 31.700 0.051 0.000 0.933 185 V N 1.490 121.507 119.914 0.173 0.000 2.530 185 V HA 0.232 4.353 4.120 0.001 0.000 0.282 185 V C 1.146 177.291 176.094 0.085 0.000 1.048 185 V CA 0.690 63.111 62.300 0.200 0.000 0.997 185 V CB 0.492 32.462 31.823 0.245 0.000 0.987 185 V HN 0.760 nan 8.190 nan 0.000 0.477 186 T N 2.834 117.440 114.554 0.086 0.000 2.939 186 T HA 0.155 4.506 4.350 0.001 0.000 0.254 186 T C 0.560 175.244 174.700 -0.026 0.000 1.041 186 T CA 0.869 62.989 62.100 0.034 0.000 1.142 186 T CB -0.097 68.803 68.868 0.052 0.000 0.874 186 T HN 0.844 nan 8.240 nan 0.000 0.452 187 V N 2.069 121.952 119.914 -0.052 0.000 2.483 187 V HA 0.403 4.524 4.120 0.001 0.000 0.297 187 V C -0.836 175.101 176.094 -0.262 0.000 1.027 187 V CA -1.038 61.194 62.300 -0.114 0.000 0.855 187 V CB 1.605 33.399 31.823 -0.049 0.000 0.995 187 V HN 0.328 nan 8.190 nan 0.000 0.424 188 Q N 3.531 123.058 119.800 -0.456 0.000 2.566 188 Q HA 0.433 4.774 4.340 0.001 0.000 0.221 188 Q C -0.069 175.455 176.000 -0.793 0.000 1.195 188 Q CA -0.058 55.104 55.803 -1.068 0.000 0.967 188 Q CB 1.272 29.300 28.738 -1.184 0.000 1.337 188 Q HN 0.797 nan 8.270 nan 0.000 0.553 189 Q N 0.350 119.843 119.800 -0.512 0.000 1.958 189 Q HA 0.166 4.507 4.340 0.001 0.000 0.154 189 Q C -0.722 175.169 176.000 -0.183 0.000 0.549 189 Q CA 0.111 55.765 55.803 -0.248 0.000 0.824 189 Q CB 0.786 29.397 28.738 -0.211 0.000 1.031 189 Q HN 0.498 nan 8.270 nan 0.000 0.312 190 Y N -1.276 119.019 120.300 -0.009 0.000 2.496 190 Y HA 0.326 4.877 4.550 0.002 0.000 0.325 190 Y C -0.700 175.256 175.900 0.094 0.000 1.271 190 Y CA -0.418 57.740 58.100 0.097 0.000 1.368 190 Y CB 0.594 39.110 38.460 0.093 0.000 1.415 190 Y HN 0.184 nan 8.280 nan 0.000 0.527 191 W N 2.067 123.628 121.300 0.436 0.000 2.085 191 W HA 0.395 5.055 4.660 0.000 0.000 0.392 191 W C -0.367 176.268 176.519 0.194 0.000 0.862 191 W CA -0.289 57.299 57.345 0.405 0.000 1.542 191 W CB 0.068 29.835 29.460 0.510 0.000 1.672 191 W HN 0.215 nan 8.180 nan 0.000 0.309 192 Q N 2.643 122.594 119.800 0.253 0.000 2.241 192 Q HA 0.526 4.866 4.340 0.001 0.000 0.254 192 Q C -0.588 175.460 176.000 0.080 0.000 0.917 192 Q CA -0.541 55.265 55.803 0.005 0.000 0.919 192 Q CB 1.121 29.872 28.738 0.020 0.000 1.237 192 Q HN 0.364 nan 8.270 nan 0.000 0.434 193 F N -1.714 118.267 119.950 0.051 0.000 2.745 193 F HA 0.514 5.042 4.527 0.001 0.000 0.316 193 F C -0.982 174.818 175.800 -0.001 0.000 1.155 193 F CA -1.203 56.808 58.000 0.018 0.000 0.937 193 F CB 0.920 39.922 39.000 0.003 0.000 1.361 193 F HN 0.153 nan 8.300 nan 0.000 0.472 194 T N 2.099 116.850 114.554 0.329 0.000 2.743 194 T HA 0.549 4.899 4.350 0.001 0.000 0.293 194 T C -0.463 174.370 174.700 0.222 0.000 0.945 194 T CA -0.441 61.775 62.100 0.193 0.000 1.030 194 T CB 0.986 69.924 68.868 0.118 0.000 0.912 194 T HN 0.548 nan 8.240 nan 0.000 0.483 195 V N 4.257 124.248 119.914 0.129 0.000 2.383 195 V HA 0.153 4.274 4.120 0.001 0.000 0.275 195 V C 0.791 176.898 176.094 0.022 0.000 1.036 195 V CA -0.414 61.935 62.300 0.082 0.000 0.889 195 V CB 1.406 33.239 31.823 0.017 0.000 0.985 195 V HN 0.830 nan 8.190 nan 0.000 0.459 196 D N 1.952 122.371 120.400 0.033 0.000 2.103 196 D HA 0.057 4.698 4.640 0.001 0.000 0.199 196 D C 0.861 177.135 176.300 -0.044 0.000 0.978 196 D CA 1.152 55.158 54.000 0.009 0.000 0.829 196 D CB 0.462 41.279 40.800 0.028 0.000 0.981 196 D HN 0.544 nan 8.370 nan 0.000 0.464 197 S N -1.681 113.970 115.700 -0.081 0.000 2.611 197 S HA 0.423 4.894 4.470 0.001 0.000 0.270 197 S C -1.965 172.457 174.600 -0.297 0.000 1.131 197 S CA -0.752 57.351 58.200 -0.161 0.000 0.826 197 S CB 1.407 64.546 63.200 -0.101 0.000 1.095 197 S HN -0.201 nan 8.310 nan 0.000 0.461 198 V N 3.149 122.838 119.914 -0.375 0.000 2.409 198 V HA 0.638 4.758 4.120 0.001 0.000 0.290 198 V C -0.003 175.899 176.094 -0.321 0.000 1.017 198 V CA -0.456 61.507 62.300 -0.563 0.000 0.841 198 V CB 1.082 32.388 31.823 -0.863 0.000 1.003 198 V HN 0.976 nan 8.190 nan 0.000 0.426 199 T N 2.105 116.509 114.554 -0.251 0.000 2.885 199 T HA 0.791 5.142 4.350 0.001 0.000 0.285 199 T C 0.419 175.052 174.700 -0.112 0.000 1.019 199 T CA -0.516 61.497 62.100 -0.146 0.000 1.010 199 T CB 2.375 71.189 68.868 -0.091 0.000 1.022 199 T HN 0.218 nan 8.240 nan 0.000 0.466 200 I N 0.617 121.136 120.570 -0.086 0.000 4.728 200 I HA 0.244 4.415 4.170 0.001 0.000 0.233 200 I C 1.372 177.474 176.117 -0.025 0.000 1.004 200 I CA -0.293 60.975 61.300 -0.054 0.000 1.677 200 I CB 0.266 38.229 38.000 -0.063 0.000 1.509 200 I HN 0.595 nan 8.210 nan 0.000 0.463 201 S N 0.364 116.050 115.700 -0.023 0.000 2.514 201 S HA 0.421 4.891 4.470 0.001 0.000 0.179 201 S C 0.504 175.095 174.600 -0.015 0.000 1.409 201 S CA 0.303 58.497 58.200 -0.009 0.000 1.138 201 S CB -0.239 62.963 63.200 0.002 0.000 1.217 201 S HN 0.715 nan 8.310 nan 0.000 0.493 202 G N 1.140 109.927 108.800 -0.022 0.000 2.184 202 G HA2 -0.237 3.724 3.960 0.001 0.000 0.264 202 G HA3 -0.237 3.724 3.960 0.001 0.000 0.264 202 G C 0.106 174.987 174.900 -0.031 0.000 0.975 202 G CA 0.373 45.458 45.100 -0.025 0.000 0.642 202 G HN 0.686 nan 8.290 nan 0.000 0.536 203 V N 1.226 121.119 119.914 -0.036 0.000 2.427 203 V HA 0.532 4.652 4.120 0.001 0.000 0.286 203 V C 0.890 176.950 176.094 -0.058 0.000 1.034 203 V CA -0.826 61.450 62.300 -0.040 0.000 0.893 203 V CB 1.878 33.681 31.823 -0.034 0.000 0.982 203 V HN 0.255 nan 8.190 nan 0.000 0.452 204 V N 5.731 125.610 119.914 -0.058 0.000 2.439 204 V HA 0.108 4.229 4.120 0.001 0.000 0.271 204 V C 0.881 176.932 176.094 -0.071 0.000 1.040 204 V CA 0.260 62.516 62.300 -0.074 0.000 1.002 204 V CB 1.106 32.891 31.823 -0.063 0.000 1.000 204 V HN 0.732 nan 8.190 nan 0.000 0.477 205 V N 4.020 123.877 119.914 -0.095 0.000 3.085 205 V HA 0.482 4.602 4.120 0.001 0.000 0.245 205 V C 0.832 176.893 176.094 -0.055 0.000 1.114 205 V CA 1.410 63.659 62.300 -0.086 0.000 1.108 205 V CB 0.780 32.528 31.823 -0.125 0.000 0.798 205 V HN 0.963 nan 8.190 nan 0.000 0.471 206 A N -2.514 120.265 122.820 -0.068 0.000 2.602 206 A HA 0.511 4.831 4.320 0.001 0.000 0.290 206 A C 0.444 177.988 177.584 -0.066 0.000 1.114 206 A CA 0.276 52.325 52.037 0.018 0.000 0.683 206 A CB 0.667 19.758 19.000 0.153 0.000 1.281 206 A HN 0.763 nan 8.150 nan 0.000 0.416 207 c N 0.558 119.180 118.600 0.037 0.000 4.356 207 c HA -0.117 4.454 4.570 0.001 0.000 0.296 207 c C 0.444 174.507 174.090 -0.045 0.000 1.424 207 c CA 0.622 56.929 56.329 -0.035 0.000 2.000 207 c CB -2.741 39.579 42.510 -0.317 0.000 1.262 207 c HN 0.797 nan 8.230 nan 0.000 0.789 208 E N -0.029 120.163 120.200 -0.012 0.000 2.694 208 E HA 0.289 4.640 4.350 0.001 0.000 0.250 208 E C 1.363 177.958 176.600 -0.008 0.000 0.963 208 E CA 1.250 57.639 56.400 -0.017 0.000 0.949 208 E CB 0.145 29.841 29.700 -0.006 0.000 0.911 208 E HN 1.354 nan 8.360 nan 0.000 0.500 209 G N 2.807 111.598 108.800 -0.016 0.000 2.179 209 G HA2 -0.212 3.748 3.960 0.001 0.000 0.257 209 G HA3 -0.212 3.748 3.960 0.001 0.000 0.257 209 G C 0.566 175.466 174.900 -0.001 0.000 1.010 209 G CA 0.435 45.532 45.100 -0.006 0.000 0.736 209 G HN 1.190 nan 8.290 nan 0.000 0.513 210 G N -2.349 106.445 108.800 -0.011 0.000 2.712 210 G HA2 0.419 4.380 3.960 0.001 0.000 0.686 210 G HA3 0.419 4.380 3.960 0.001 0.000 0.686 210 G C 0.456 175.364 174.900 0.012 0.000 1.321 210 G CA 0.492 45.590 45.100 -0.003 0.000 0.813 210 G HN 2.641 nan 8.290 nan 0.000 0.599 211 c N 0.006 118.613 118.600 0.012 0.000 3.311 211 c HA 0.890 5.460 4.570 0.001 0.000 0.325 211 c C -0.518 173.598 174.090 0.043 0.000 1.352 211 c CA -1.217 55.144 56.329 0.053 0.000 1.308 211 c CB 1.831 44.397 42.510 0.093 0.000 1.619 211 c HN 1.086 nan 8.230 nan 0.000 0.469 212 Q N 0.894 120.734 119.800 0.065 0.000 2.222 212 Q HA 0.783 5.124 4.340 0.001 0.000 0.252 212 Q C -0.036 175.953 176.000 -0.020 0.000 0.926 212 Q CA 0.221 56.026 55.803 0.002 0.000 0.899 212 Q CB 1.966 30.704 28.738 0.001 0.000 1.250 212 Q HN 1.234 nan 8.270 nan 0.000 0.441 213 A N 2.224 124.922 122.820 -0.202 0.000 2.556 213 A HA 0.852 5.172 4.320 0.001 0.000 0.294 213 A C -1.046 176.197 177.584 -0.568 0.000 1.091 213 A CA -0.736 51.119 52.037 -0.303 0.000 0.704 213 A CB 1.334 20.101 19.000 -0.387 0.000 1.300 213 A HN 0.712 nan 8.150 nan 0.000 0.406 214 I N -1.107 119.201 120.570 -0.436 0.000 2.730 214 I HA 0.786 4.956 4.170 0.001 0.000 0.298 214 I C -1.773 174.208 176.117 -0.226 0.000 1.089 214 I CA -1.073 60.039 61.300 -0.314 0.000 1.041 214 I CB 1.917 39.816 38.000 -0.167 0.000 1.235 214 I HN 0.506 nan 8.210 nan 0.000 0.423 215 L N 4.696 125.907 121.223 -0.020 0.000 2.265 215 L HA 0.564 4.904 4.340 0.001 0.000 0.289 215 L C -1.081 175.930 176.870 0.235 0.000 1.033 215 L CA 0.499 55.410 54.840 0.117 0.000 0.814 215 L CB 0.789 42.985 42.059 0.229 0.000 1.203 215 L HN 0.662 nan 8.230 nan 0.000 0.423 216 D N 2.025 122.511 120.400 0.143 0.000 2.358 216 D HA 0.159 4.799 4.640 0.001 0.000 0.253 216 D C 1.066 177.422 176.300 0.094 0.000 1.288 216 D CA 0.175 54.256 54.000 0.135 0.000 0.950 216 D CB 1.374 42.226 40.800 0.087 0.000 1.197 216 D HN 0.668 nan 8.370 nan 0.000 0.550 217 T N -0.317 114.284 114.554 0.079 0.000 2.929 217 T HA -0.040 4.311 4.350 0.001 0.000 0.271 217 T C 1.911 176.651 174.700 0.065 0.000 1.085 217 T CA 1.061 63.178 62.100 0.027 0.000 1.125 217 T CB -0.105 68.752 68.868 -0.019 0.000 0.874 217 T HN 0.294 nan 8.240 nan 0.000 0.494 218 G N 0.978 109.837 108.800 0.098 0.000 2.443 218 G HA2 0.051 4.012 3.960 0.001 0.000 0.219 218 G HA3 0.051 4.012 3.960 0.001 0.000 0.219 218 G C 0.660 175.655 174.900 0.158 0.000 1.131 218 G CA 0.573 45.762 45.100 0.148 0.000 0.775 218 G HN 0.548 nan 8.290 nan 0.000 0.547 219 T N 0.381 114.999 114.554 0.106 0.000 2.795 219 T HA 0.411 4.761 4.350 0.001 0.000 0.282 219 T C 1.226 175.975 174.700 0.081 0.000 0.980 219 T CA -0.399 61.747 62.100 0.076 0.000 1.012 219 T CB 1.876 70.764 68.868 0.035 0.000 0.936 219 T HN 0.028 nan 8.240 nan 0.000 0.457 220 S N 2.403 118.159 115.700 0.093 0.000 2.357 220 S HA 0.018 4.489 4.470 0.001 0.000 0.221 220 S C 1.107 175.740 174.600 0.055 0.000 1.031 220 S CA 0.996 59.258 58.200 0.103 0.000 0.982 220 S CB 0.065 63.326 63.200 0.102 0.000 0.853 220 S HN 0.517 nan 8.310 nan 0.000 0.458 221 K N 0.449 120.867 120.400 0.029 0.000 2.209 221 K HA 0.438 4.758 4.320 0.001 0.000 0.238 221 K C -0.646 175.942 176.600 -0.021 0.000 1.028 221 K CA -0.472 55.810 56.287 -0.007 0.000 0.935 221 K CB 0.536 33.034 32.500 -0.002 0.000 1.162 221 K HN 0.104 nan 8.250 nan 0.000 0.485 222 L N 1.993 123.178 121.223 -0.064 0.000 2.265 222 L HA 0.290 4.631 4.340 0.001 0.000 0.289 222 L C -1.328 175.559 176.870 0.030 0.000 1.033 222 L CA -0.740 54.093 54.840 -0.011 0.000 0.814 222 L CB 1.149 43.137 42.059 -0.119 0.000 1.203 222 L HN 0.223 nan 8.230 nan 0.000 0.423 223 V N 4.218 124.138 119.914 0.010 0.000 2.495 223 V HA 0.875 4.996 4.120 0.001 0.000 0.298 223 V C 0.367 176.259 176.094 -0.337 0.000 1.031 223 V CA -0.398 61.832 62.300 -0.117 0.000 0.871 223 V CB 1.346 33.107 31.823 -0.104 0.000 0.988 223 V HN 0.874 nan 8.190 nan 0.000 0.432 224 G N 3.977 112.409 108.800 -0.613 0.000 2.727 224 G HA2 0.738 4.699 3.960 0.001 0.000 0.289 224 G HA3 0.738 4.699 3.960 0.001 0.000 0.289 224 G C -3.386 171.101 174.900 -0.688 0.000 1.418 224 G CA -1.584 42.757 45.100 -1.265 0.000 0.818 224 G HN 0.472 nan 8.290 nan 0.000 0.486 225 P HA 0.111 nan 4.420 nan 0.000 0.265 225 P C 1.163 178.378 177.300 -0.141 0.000 1.193 225 P CA 0.083 63.056 63.100 -0.211 0.000 0.765 225 P CB 1.172 32.830 31.700 -0.070 0.000 0.823 226 S N 1.937 117.592 115.700 -0.074 0.000 2.387 226 S HA -0.231 4.239 4.470 0.001 0.000 0.230 226 S C 1.987 176.599 174.600 0.021 0.000 1.035 226 S CA 1.705 59.831 58.200 -0.124 0.000 1.014 226 S CB -1.372 61.602 63.200 -0.377 0.000 0.836 226 S HN 0.638 nan 8.310 nan 0.000 0.466 227 S N 2.609 118.455 115.700 0.244 0.000 2.355 227 S HA -0.201 4.270 4.470 0.001 0.000 0.222 227 S C 1.517 176.147 174.600 0.049 0.000 1.031 227 S CA 1.401 59.705 58.200 0.174 0.000 0.993 227 S CB -0.806 62.475 63.200 0.134 0.000 0.859 227 S HN 0.384 nan 8.310 nan 0.000 0.453 228 D N 1.885 122.309 120.400 0.039 0.000 2.104 228 D HA -0.048 4.592 4.640 0.001 0.000 0.194 228 D C 2.086 178.377 176.300 -0.014 0.000 0.994 228 D CA 1.232 55.264 54.000 0.053 0.000 0.830 228 D CB -0.416 40.501 40.800 0.194 0.000 0.959 228 D HN 0.365 nan 8.370 nan 0.000 0.452 229 I N 0.682 121.192 120.570 -0.100 0.000 2.208 229 I HA -0.215 3.956 4.170 0.001 0.000 0.245 229 I C 2.583 178.581 176.117 -0.199 0.000 1.097 229 I CA 0.733 61.944 61.300 -0.149 0.000 1.363 229 I CB -1.146 36.752 38.000 -0.170 0.000 1.051 229 I HN 0.099 nan 8.210 nan 0.000 0.413 230 L N 0.649 121.784 121.223 -0.147 0.000 2.081 230 L HA -0.281 4.060 4.340 0.001 0.000 0.212 230 L C 2.352 179.143 176.870 -0.132 0.000 1.080 230 L CA 1.425 56.182 54.840 -0.139 0.000 0.754 230 L CB -0.480 41.553 42.059 -0.044 0.000 0.893 230 L HN 0.321 nan 8.230 nan 0.000 0.433 231 N N 0.001 118.640 118.700 -0.102 0.000 2.084 231 N HA -0.149 4.591 4.740 0.001 0.000 0.190 231 N C 1.809 177.222 175.510 -0.162 0.000 1.030 231 N CA 1.425 54.417 53.050 -0.097 0.000 0.849 231 N CB -0.267 38.183 38.487 -0.061 0.000 1.012 231 N HN 0.333 nan 8.380 nan 0.000 0.423 232 I N 1.292 121.724 120.570 -0.230 0.000 2.226 232 I HA -0.243 3.928 4.170 0.001 0.000 0.245 232 I C 2.115 177.990 176.117 -0.402 0.000 1.100 232 I CA 0.967 62.031 61.300 -0.394 0.000 1.374 232 I CB -0.263 37.365 38.000 -0.619 0.000 1.057 232 I HN 0.134 nan 8.210 nan 0.000 0.413 233 Q N 0.781 120.360 119.800 -0.367 0.000 2.079 233 Q HA -0.200 4.140 4.340 0.001 0.000 0.200 233 Q C 2.127 178.030 176.000 -0.161 0.000 0.974 233 Q CA 1.383 56.981 55.803 -0.341 0.000 0.840 233 Q CB -0.448 27.882 28.738 -0.679 0.000 0.898 233 Q HN 0.642 nan 8.270 nan 0.000 0.430 234 Q N 0.769 120.493 119.800 -0.125 0.000 2.002 234 Q HA -0.112 4.229 4.340 0.001 0.000 0.204 234 Q C 2.140 178.115 176.000 -0.041 0.000 0.988 234 Q CA 1.585 57.361 55.803 -0.044 0.000 0.843 234 Q CB -0.342 28.375 28.738 -0.035 0.000 0.908 234 Q HN 0.411 nan 8.270 nan 0.000 0.420 235 A N 1.253 124.027 122.820 -0.078 0.000 2.070 235 A HA -0.142 4.178 4.320 0.001 0.000 0.220 235 A C 1.986 179.538 177.584 -0.053 0.000 1.159 235 A CA 1.373 53.368 52.037 -0.070 0.000 0.656 235 A CB -0.726 18.213 19.000 -0.101 0.000 0.800 235 A HN 0.569 nan 8.150 nan 0.000 0.453 236 I N -5.541 114.985 120.570 -0.072 0.000 3.968 236 I HA 0.501 4.672 4.170 0.001 0.000 0.328 236 I C 1.147 177.313 176.117 0.081 0.000 1.290 236 I CA 0.567 61.871 61.300 0.008 0.000 1.163 236 I CB 0.139 38.098 38.000 -0.069 0.000 1.024 236 I HN 0.302 nan 8.210 nan 0.000 0.413 237 G N 1.724 110.557 108.800 0.055 0.000 2.142 237 G HA2 -0.103 3.858 3.960 0.001 0.000 0.225 237 G HA3 -0.103 3.858 3.960 0.001 0.000 0.225 237 G C 0.166 175.137 174.900 0.118 0.000 1.015 237 G CA -0.075 45.078 45.100 0.088 0.000 0.716 237 G HN 0.905 nan 8.290 nan 0.000 0.508 238 A N 0.138 123.031 122.820 0.121 0.000 2.301 238 A HA 0.894 5.214 4.320 0.001 0.000 0.312 238 A C 0.501 178.284 177.584 0.332 0.000 1.182 238 A CA 0.588 52.751 52.037 0.211 0.000 0.826 238 A CB 0.918 20.041 19.000 0.205 0.000 1.134 238 A HN 1.140 nan 8.150 nan 0.000 0.501 239 T N 1.349 116.109 114.554 0.344 0.000 2.856 239 T HA 0.459 4.810 4.350 0.001 0.000 0.283 239 T C -0.177 174.544 174.700 0.035 0.000 1.008 239 T CA -0.631 61.626 62.100 0.263 0.000 0.997 239 T CB 1.207 70.153 68.868 0.130 0.000 0.992 239 T HN 0.683 nan 8.240 nan 0.000 0.454 240 Q N 1.714 121.352 119.800 -0.271 0.000 2.330 240 Q HA 0.112 4.452 4.340 0.001 0.000 0.279 240 Q C 0.134 175.956 176.000 -0.296 0.000 1.024 240 Q CA 0.205 55.607 55.803 -0.668 0.000 0.900 240 Q CB 0.505 28.917 28.738 -0.543 0.000 1.221 240 Q HN 0.571 nan 8.270 nan 0.000 0.396 241 N N 0.478 118.999 118.700 -0.299 0.000 2.463 241 N HA 0.003 4.744 4.740 0.001 0.000 0.270 241 N C 0.382 175.795 175.510 -0.161 0.000 1.205 241 N CA -0.479 52.465 53.050 -0.177 0.000 0.974 241 N CB 0.722 39.135 38.487 -0.123 0.000 1.197 241 N HN 0.500 nan 8.380 nan 0.000 0.504 242 Q N 0.701 120.387 119.800 -0.190 0.000 2.444 242 Q HA -0.027 4.313 4.340 0.001 0.000 0.206 242 Q C 0.163 176.155 176.000 -0.014 0.000 0.948 242 Q CA 0.824 56.552 55.803 -0.126 0.000 0.946 242 Q CB 0.222 28.879 28.738 -0.134 0.000 1.027 242 Q HN 0.735 nan 8.270 nan 0.000 0.513 243 Y N -2.079 118.197 120.300 -0.040 0.000 2.481 243 Y HA 0.185 4.736 4.550 0.000 0.000 0.258 243 Y C 1.523 177.396 175.900 -0.045 0.000 1.103 243 Y CA 0.065 58.148 58.100 -0.029 0.000 1.287 243 Y CB 1.144 39.599 38.460 -0.008 0.000 1.108 243 Y HN 0.214 nan 8.280 nan 0.000 0.529 244 G N 0.392 109.224 108.800 0.054 0.000 2.163 244 G HA2 -0.187 3.774 3.960 0.001 0.000 0.213 244 G HA3 -0.187 3.774 3.960 0.001 0.000 0.213 244 G C -0.081 174.772 174.900 -0.078 0.000 0.991 244 G CA -0.314 44.764 45.100 -0.037 0.000 0.653 244 G HN 0.160 nan 8.290 nan 0.000 0.518 245 E N -0.801 119.381 120.200 -0.031 0.000 2.292 245 E HA 0.680 5.030 4.350 0.001 0.000 0.258 245 E C -0.575 175.906 176.600 -0.199 0.000 1.115 245 E CA -0.524 55.886 56.400 0.015 0.000 0.929 245 E CB 0.528 30.318 29.700 0.150 0.000 1.161 245 E HN 0.097 nan 8.360 nan 0.000 0.453 246 F N 1.642 121.642 119.950 0.084 0.000 2.375 246 F HA 0.148 4.674 4.527 -0.001 0.000 0.361 246 F C 0.044 175.869 175.800 0.043 0.000 1.117 246 F CA -1.014 57.029 58.000 0.071 0.000 1.037 246 F CB 0.906 39.950 39.000 0.073 0.000 1.192 246 F HN 0.106 nan 8.300 nan 0.000 0.452 247 D N 3.043 123.543 120.400 0.167 0.000 2.193 247 D HA 0.586 5.226 4.640 0.001 0.000 0.249 247 D C -0.478 175.832 176.300 0.016 0.000 1.034 247 D CA -0.268 53.752 54.000 0.034 0.000 0.902 247 D CB 1.718 42.813 40.800 0.492 0.000 1.182 247 D HN 0.355 nan 8.370 nan 0.000 0.436 248 I N 0.882 121.271 120.570 -0.301 0.000 2.499 248 I HA 0.148 4.318 4.170 0.001 0.000 0.288 248 I C -1.054 174.940 176.117 -0.206 0.000 1.048 248 I CA -1.197 60.027 61.300 -0.126 0.000 1.062 248 I CB 1.926 39.891 38.000 -0.059 0.000 1.238 248 I HN 0.236 nan 8.210 nan 0.000 0.426 249 D N 5.585 126.088 120.400 0.172 0.000 2.348 249 D HA 0.164 4.804 4.640 0.001 0.000 0.253 249 D C 0.112 176.512 176.300 0.167 0.000 1.161 249 D CA -0.300 53.908 54.000 0.347 0.000 0.876 249 D CB 0.592 41.581 40.800 0.314 0.000 1.160 249 D HN 0.298 nan 8.370 nan 0.000 0.459 250 c N 2.001 120.717 118.600 0.192 0.000 2.801 250 c HA -0.017 4.553 4.570 0.001 0.000 0.376 250 c C 1.364 175.513 174.090 0.099 0.000 1.323 250 c CA -0.150 56.237 56.329 0.097 0.000 2.170 250 c CB -0.209 42.376 42.510 0.126 0.000 2.650 250 c HN 0.887 nan 8.230 nan 0.000 0.736 251 D N -0.653 119.779 120.400 0.054 0.000 2.304 251 D HA -0.242 4.398 4.640 0.001 0.000 0.162 251 D C 0.784 177.127 176.300 0.071 0.000 1.458 251 D CA 1.801 55.832 54.000 0.052 0.000 1.334 251 D CB -1.481 39.367 40.800 0.079 0.000 1.250 251 D HN 0.841 nan 8.370 nan 0.000 0.458 252 N N 0.418 119.188 118.700 0.116 0.000 2.521 252 N HA -0.042 4.699 4.740 0.001 0.000 0.188 252 N C 1.701 177.270 175.510 0.098 0.000 1.146 252 N CA -0.015 53.155 53.050 0.200 0.000 0.893 252 N CB 0.027 38.645 38.487 0.219 0.000 0.975 252 N HN 0.064 nan 8.380 nan 0.000 0.451 253 L N 0.855 122.081 121.223 0.004 0.000 2.197 253 L HA -0.196 4.144 4.340 0.001 0.000 0.215 253 L C 2.278 179.065 176.870 -0.139 0.000 1.095 253 L CA 1.415 56.220 54.840 -0.059 0.000 0.764 253 L CB -0.678 41.335 42.059 -0.078 0.000 0.897 253 L HN 0.146 nan 8.230 nan 0.000 0.436 254 S N -2.165 113.349 115.700 -0.309 0.000 2.414 254 S HA -0.087 4.383 4.470 0.001 0.000 0.227 254 S C 1.494 175.778 174.600 -0.526 0.000 1.022 254 S CA 0.619 58.521 58.200 -0.497 0.000 0.958 254 S CB -0.369 62.424 63.200 -0.678 0.000 0.797 254 S HN 0.391 nan 8.310 nan 0.000 0.493 255 Y N 0.941 121.261 120.300 0.034 0.000 2.490 255 Y HA 0.438 4.988 4.550 0.001 0.000 0.281 255 Y C 0.759 176.692 175.900 0.055 0.000 1.174 255 Y CA -0.691 57.433 58.100 0.040 0.000 1.295 255 Y CB -0.828 37.656 38.460 0.040 0.000 1.062 255 Y HN 0.188 nan 8.280 nan 0.000 0.522 256 M N 1.871 121.559 119.600 0.145 0.000 2.288 256 M HA 0.257 4.738 4.480 0.001 0.000 0.334 256 M C -1.986 174.416 176.300 0.171 0.000 1.150 256 M CA -1.797 53.608 55.300 0.175 0.000 1.118 256 M CB 0.583 33.300 32.600 0.195 0.000 1.501 256 M HN -0.134 nan 8.290 nan 0.000 0.462 257 P HA 0.110 nan 4.420 nan 0.000 0.272 257 P C -1.035 176.412 177.300 0.244 0.000 1.240 257 P CA -0.287 62.906 63.100 0.155 0.000 0.791 257 P CB 0.322 32.072 31.700 0.084 0.000 0.978 258 T N 0.723 115.391 114.554 0.190 0.000 2.767 258 T HA 0.315 4.665 4.350 0.001 0.000 0.288 258 T C -0.079 174.732 174.700 0.186 0.000 0.963 258 T CA -0.376 61.865 62.100 0.235 0.000 1.019 258 T CB 0.463 69.423 68.868 0.153 0.000 0.923 258 T HN 0.081 nan 8.240 nan 0.000 0.468 259 V N 4.666 124.739 119.914 0.265 0.000 2.383 259 V HA 0.390 4.511 4.120 0.001 0.000 0.275 259 V C 0.099 176.332 176.094 0.231 0.000 1.036 259 V CA -0.761 61.625 62.300 0.144 0.000 0.889 259 V CB 1.247 33.111 31.823 0.069 0.000 0.985 259 V HN 0.648 nan 8.190 nan 0.000 0.459 260 V N 5.472 125.436 119.914 0.084 0.000 2.398 260 V HA 0.493 4.613 4.120 0.001 0.000 0.286 260 V C -0.520 175.554 176.094 -0.034 0.000 1.026 260 V CA -0.446 61.924 62.300 0.117 0.000 0.868 260 V CB 1.415 33.273 31.823 0.060 0.000 0.982 260 V HN 0.648 nan 8.190 nan 0.000 0.443 261 F N 2.520 122.550 119.950 0.133 0.000 2.415 261 F HA 0.433 4.961 4.527 0.002 0.000 0.348 261 F C 0.552 176.450 175.800 0.162 0.000 1.119 261 F CA -0.413 57.659 58.000 0.120 0.000 1.069 261 F CB 1.353 40.472 39.000 0.199 0.000 1.124 261 F HN 0.474 nan 8.300 nan 0.000 0.472 262 E N 5.176 125.491 120.200 0.192 0.000 2.092 262 E HA 0.468 4.819 4.350 0.001 0.000 0.271 262 E C -1.142 175.583 176.600 0.209 0.000 0.919 262 E CA -0.336 56.163 56.400 0.165 0.000 0.760 262 E CB 0.750 30.480 29.700 0.051 0.000 1.106 262 E HN 0.551 nan 8.360 nan 0.000 0.408 263 I N 4.506 125.267 120.570 0.317 0.000 2.382 263 I HA 0.174 4.345 4.170 0.001 0.000 0.286 263 I C 0.424 176.715 176.117 0.291 0.000 1.002 263 I CA -0.639 60.812 61.300 0.251 0.000 1.135 263 I CB 1.383 39.436 38.000 0.088 0.000 1.288 263 I HN 0.701 nan 8.210 nan 0.000 0.448 264 N N 5.283 124.099 118.700 0.195 0.000 2.705 264 N HA -0.222 4.519 4.740 0.001 0.000 0.255 264 N C 0.955 176.557 175.510 0.153 0.000 1.008 264 N CA 0.603 53.776 53.050 0.204 0.000 0.742 264 N CB -0.306 38.349 38.487 0.279 0.000 0.906 264 N HN 1.218 nan 8.380 nan 0.000 0.541 265 G N -0.350 108.497 108.800 0.079 0.000 2.175 265 G HA2 -0.333 3.628 3.960 0.001 0.000 0.265 265 G HA3 -0.333 3.628 3.960 0.001 0.000 0.265 265 G C -0.096 174.765 174.900 -0.065 0.000 0.979 265 G CA 1.233 46.338 45.100 0.008 0.000 0.663 265 G HN 0.626 nan 8.290 nan 0.000 0.533 266 K N -1.017 119.331 120.400 -0.087 0.000 2.267 266 K HA 0.692 5.012 4.320 0.001 0.000 0.246 266 K C -0.457 176.037 176.600 -0.177 0.000 0.954 266 K CA -1.219 54.925 56.287 -0.239 0.000 0.824 266 K CB 1.383 33.581 32.500 -0.504 0.000 1.167 266 K HN 0.036 nan 8.250 nan 0.000 0.431 267 M N 2.146 121.543 119.600 -0.338 0.000 2.144 267 M HA 0.231 4.711 4.480 0.001 0.000 0.356 267 M C -1.420 174.557 176.300 -0.538 0.000 1.217 267 M CA 0.001 55.142 55.300 -0.265 0.000 1.087 267 M CB 0.270 32.778 32.600 -0.153 0.000 1.609 267 M HN 0.374 nan 8.290 nan 0.000 0.467 268 Y N 5.296 125.620 120.300 0.040 0.000 2.749 268 Y HA 0.426 4.976 4.550 0.000 0.000 0.343 268 Y C -2.230 173.790 175.900 0.200 0.000 1.015 268 Y CA -2.421 55.664 58.100 -0.025 0.000 1.270 268 Y CB 0.260 38.583 38.460 -0.228 0.000 1.097 268 Y HN 0.483 nan 8.280 nan 0.000 0.571 269 P HA 0.186 nan 4.420 nan 0.000 0.278 269 P C -0.890 176.628 177.300 0.363 0.000 1.238 269 P CA -0.306 62.982 63.100 0.314 0.000 0.794 269 P CB 2.034 33.852 31.700 0.197 0.000 0.955 270 L N 3.201 124.661 121.223 0.395 0.000 2.319 270 L HA 0.353 4.693 4.340 0.001 0.000 0.281 270 L C 1.052 178.161 176.870 0.397 0.000 1.005 270 L CA -0.209 54.869 54.840 0.397 0.000 0.828 270 L CB 1.006 43.402 42.059 0.562 0.000 1.227 270 L HN 0.460 nan 8.230 nan 0.000 0.415 271 T N 1.037 115.701 114.554 0.183 0.000 2.816 271 T HA 0.380 4.731 4.350 0.001 0.000 0.282 271 T C -1.900 172.621 174.700 -0.298 0.000 0.993 271 T CA -1.541 60.591 62.100 0.053 0.000 0.994 271 T CB 0.857 69.709 68.868 -0.027 0.000 1.025 271 T HN 0.379 nan 8.240 nan 0.000 0.529 272 P HA -0.113 nan 4.420 nan 0.000 0.216 272 P C 1.941 178.789 177.300 -0.753 0.000 1.150 272 P CA 1.409 63.878 63.100 -1.053 0.000 0.837 272 P CB -0.169 31.338 31.700 -0.322 0.000 0.786 273 S N -0.484 114.997 115.700 -0.366 0.000 2.383 273 S HA -0.080 4.391 4.470 0.001 0.000 0.227 273 S C 2.129 176.610 174.600 -0.198 0.000 1.026 273 S CA 1.092 59.156 58.200 -0.227 0.000 0.981 273 S CB -1.476 61.642 63.200 -0.136 0.000 0.818 273 S HN 0.112 nan 8.310 nan 0.000 0.472 274 A N 1.861 124.569 122.820 -0.185 0.000 1.873 274 A HA 0.007 4.328 4.320 0.001 0.000 0.215 274 A C 2.168 179.732 177.584 -0.033 0.000 1.186 274 A CA 1.469 53.452 52.037 -0.090 0.000 0.616 274 A CB -1.177 17.796 19.000 -0.046 0.000 0.823 274 A HN 0.900 nan 8.150 nan 0.000 0.442 275 Y N -1.143 119.190 120.300 0.055 0.000 2.544 275 Y HA 0.334 4.885 4.550 0.002 0.000 0.286 275 Y C 0.445 176.367 175.900 0.038 0.000 1.141 275 Y CA 0.319 58.437 58.100 0.030 0.000 1.299 275 Y CB -1.205 37.373 38.460 0.196 0.000 1.030 275 Y HN -0.004 nan 8.280 nan 0.000 0.543 276 T N 2.448 116.978 114.554 -0.041 0.000 2.767 276 T HA 0.425 4.776 4.350 0.001 0.000 0.284 276 T C -0.394 174.292 174.700 -0.023 0.000 0.973 276 T CA -0.540 61.556 62.100 -0.007 0.000 0.996 276 T CB 0.831 69.626 68.868 -0.121 0.000 0.927 276 T HN 0.379 nan 8.240 nan 0.000 0.456 277 S N 3.941 119.641 115.700 -0.001 0.000 2.474 277 S HA 0.517 4.988 4.470 0.001 0.000 0.321 277 S C -0.694 173.892 174.600 -0.023 0.000 1.080 277 S CA -1.127 57.069 58.200 -0.007 0.000 1.106 277 S CB 1.051 64.258 63.200 0.013 0.000 0.984 277 S HN 0.637 nan 8.310 nan 0.000 0.464 278 Q N 2.005 121.795 119.800 -0.016 0.000 2.381 278 Q HA 0.615 4.955 4.340 0.001 0.000 0.263 278 Q C -1.544 174.471 176.000 0.025 0.000 1.030 278 Q CA -0.402 55.402 55.803 0.001 0.000 0.772 278 Q CB 1.353 30.089 28.738 -0.002 0.000 1.232 278 Q HN 0.567 nan 8.270 nan 0.000 0.476 279 D N 1.887 122.318 120.400 0.052 0.000 2.964 279 D HA 0.232 4.872 4.640 0.001 0.000 0.234 279 D C -0.062 176.286 176.300 0.080 0.000 1.223 279 D CA -0.245 53.785 54.000 0.049 0.000 0.889 279 D CB 1.421 42.234 40.800 0.023 0.000 1.609 279 D HN 0.592 nan 8.370 nan 0.000 0.523 280 Q N 1.065 120.902 119.800 0.062 0.000 1.622 280 Q HA -0.278 4.062 4.340 0.001 0.000 0.329 280 Q C 1.161 177.212 176.000 0.085 0.000 0.810 280 Q CA 2.077 57.918 55.803 0.063 0.000 0.907 280 Q CB -1.483 27.292 28.738 0.061 0.000 3.016 280 Q HN 0.620 nan 8.270 nan 0.000 0.630 281 G N -0.254 108.607 108.800 0.101 0.000 2.492 281 G HA2 0.165 4.126 3.960 0.001 0.000 0.214 281 G HA3 0.165 4.126 3.960 0.001 0.000 0.214 281 G C 0.310 175.361 174.900 0.253 0.000 1.147 281 G CA 0.296 45.461 45.100 0.108 0.000 0.809 281 G HN 0.259 nan 8.290 nan 0.000 0.533 282 F N -0.444 119.526 119.950 0.033 0.000 2.497 282 F HA 0.528 5.055 4.527 0.000 0.000 0.331 282 F C -0.487 175.342 175.800 0.048 0.000 1.060 282 F CA -1.269 56.755 58.000 0.039 0.000 0.989 282 F CB 2.118 41.142 39.000 0.040 0.000 1.245 282 F HN -0.140 nan 8.300 nan 0.000 0.486 283 c N 1.871 120.094 118.600 -0.629 0.000 2.345 283 c HA 0.557 5.128 4.570 0.001 0.000 0.323 283 c C -0.066 173.543 174.090 -0.802 0.000 1.276 283 c CA -0.319 55.645 56.329 -0.608 0.000 1.543 283 c CB 0.962 43.234 42.510 -0.397 0.000 2.211 283 c HN 0.653 nan 8.230 nan 0.000 0.493 284 T N 1.505 115.886 114.554 -0.287 0.000 2.908 284 T HA 0.431 4.781 4.350 0.001 0.000 0.290 284 T C -0.348 174.374 174.700 0.036 0.000 1.034 284 T CA -0.133 61.908 62.100 -0.098 0.000 1.010 284 T CB 1.670 70.544 68.868 0.009 0.000 1.068 284 T HN 0.668 nan 8.240 nan 0.000 0.481 285 S N 0.891 116.674 115.700 0.139 0.000 2.523 285 S HA 0.429 4.900 4.470 0.001 0.000 0.275 285 S C 1.448 176.160 174.600 0.187 0.000 1.281 285 S CA -0.348 57.999 58.200 0.244 0.000 1.050 285 S CB 0.526 63.902 63.200 0.293 0.000 0.937 285 S HN 0.884 nan 8.310 nan 0.000 0.492 286 G N 3.838 112.721 108.800 0.140 0.000 2.848 286 G HA2 0.131 4.091 3.960 0.001 0.000 0.208 286 G HA3 0.131 4.091 3.960 0.001 0.000 0.208 286 G C -0.040 174.736 174.900 -0.206 0.000 1.152 286 G CA -0.074 44.998 45.100 -0.047 0.000 0.789 286 G HN 0.608 nan 8.290 nan 0.000 0.531 287 F N 0.051 120.053 119.950 0.088 0.000 2.404 287 F HA 0.547 5.075 4.527 0.002 0.000 0.345 287 F C 0.484 176.277 175.800 -0.012 0.000 1.110 287 F CA -0.632 57.384 58.000 0.026 0.000 1.130 287 F CB 1.609 40.585 39.000 -0.041 0.000 1.129 287 F HN -0.051 nan 8.300 nan 0.000 0.500 288 Q N 1.844 121.713 119.800 0.115 0.000 2.315 288 Q HA 0.465 4.805 4.340 0.001 0.000 0.273 288 Q C -1.173 174.799 176.000 -0.045 0.000 1.053 288 Q CA -0.771 55.057 55.803 0.042 0.000 0.817 288 Q CB 2.034 30.791 28.738 0.031 0.000 1.326 288 Q HN 0.766 nan 8.270 nan 0.000 0.423 289 S N 2.256 117.926 115.700 -0.051 0.000 2.616 289 S HA 0.541 5.011 4.470 0.001 0.000 0.277 289 S C -0.473 174.058 174.600 -0.116 0.000 1.234 289 S CA -0.722 57.407 58.200 -0.119 0.000 1.028 289 S CB 1.628 64.773 63.200 -0.092 0.000 0.988 289 S HN 0.634 nan 8.310 nan 0.000 0.522 290 E N 1.078 121.182 120.200 -0.161 0.000 2.191 290 E HA 0.254 4.605 4.350 0.001 0.000 0.263 290 E C -0.882 175.631 176.600 -0.145 0.000 0.881 290 E CA -0.710 55.605 56.400 -0.141 0.000 0.757 290 E CB 0.998 30.608 29.700 -0.149 0.000 1.147 290 E HN 0.598 nan 8.360 nan 0.000 0.414 291 N N 4.366 122.986 118.700 -0.133 0.000 2.396 291 N HA -0.084 4.656 4.740 0.001 0.000 0.287 291 N C 0.214 175.696 175.510 -0.047 0.000 1.316 291 N CA 0.748 53.705 53.050 -0.154 0.000 0.972 291 N CB 0.071 38.480 38.487 -0.130 0.000 1.341 291 N HN 0.617 nan 8.380 nan 0.000 0.487 292 H N 0.171 119.206 119.070 -0.058 0.000 4.891 292 H HA -0.231 4.325 4.556 0.001 0.000 0.059 292 H C 0.516 175.809 175.328 -0.058 0.000 0.587 292 H CA 2.219 58.233 56.048 -0.056 0.000 0.970 292 H CB -1.154 28.587 29.762 -0.034 0.000 0.535 292 H HN 0.627 nan 8.280 nan 0.000 0.802 293 S N 1.822 117.579 115.700 0.094 0.000 2.457 293 S HA 0.514 4.984 4.470 0.001 0.000 0.237 293 S C 0.422 175.030 174.600 0.013 0.000 1.213 293 S CA -0.428 57.783 58.200 0.019 0.000 1.218 293 S CB 1.474 64.660 63.200 -0.023 0.000 0.922 293 S HN 0.333 nan 8.310 nan 0.000 0.488 294 Q N 1.623 121.420 119.800 -0.006 0.000 2.997 294 Q HA 0.517 4.857 4.340 0.001 0.000 0.195 294 Q C -0.303 175.718 176.000 0.035 0.000 1.138 294 Q CA -0.688 55.111 55.803 -0.007 0.000 0.552 294 Q CB 0.109 28.819 28.738 -0.048 0.000 4.881 294 Q HN 0.387 nan 8.270 nan 0.000 0.330 295 K N 0.089 120.495 120.400 0.011 0.000 2.201 295 K HA 0.248 4.568 4.320 0.001 0.000 0.278 295 K C -1.297 175.311 176.600 0.013 0.000 1.027 295 K CA -0.299 56.017 56.287 0.049 0.000 0.909 295 K CB 0.451 32.927 32.500 -0.039 0.000 1.062 295 K HN 0.281 nan 8.250 nan 0.000 0.465 296 W N 4.516 125.771 121.300 -0.076 0.000 2.202 296 W HA 0.321 4.981 4.660 -0.000 0.000 0.332 296 W C -0.131 176.303 176.519 -0.142 0.000 1.263 296 W CA -0.238 57.069 57.345 -0.063 0.000 1.223 296 W CB 0.468 29.932 29.460 0.007 0.000 1.128 296 W HN 0.342 nan 8.180 nan 0.000 0.573 297 I N 4.111 124.722 120.570 0.069 0.000 2.382 297 I HA 0.201 4.372 4.170 0.001 0.000 0.286 297 I C -0.537 175.570 176.117 -0.017 0.000 1.002 297 I CA -0.774 60.507 61.300 -0.032 0.000 1.135 297 I CB 0.736 38.694 38.000 -0.069 0.000 1.288 297 I HN 0.038 nan 8.210 nan 0.000 0.448 298 L N 6.806 127.958 121.223 -0.118 0.000 2.315 298 L HA 0.435 4.775 4.340 0.001 0.000 0.278 298 L C 0.986 177.822 176.870 -0.057 0.000 1.088 298 L CA -0.298 54.425 54.840 -0.194 0.000 0.899 298 L CB 0.128 41.846 42.059 -0.569 0.000 1.277 298 L HN 0.713 nan 8.230 nan 0.000 0.431 299 G N 0.873 109.672 108.800 -0.001 0.000 2.504 299 G HA2 0.063 4.023 3.960 0.001 0.000 0.257 299 G HA3 0.063 4.023 3.960 0.001 0.000 0.257 299 G C 0.534 175.457 174.900 0.038 0.000 1.451 299 G CA -0.272 44.844 45.100 0.027 0.000 1.059 299 G HN 0.535 nan 8.290 nan 0.000 0.550 300 D N -0.857 119.553 120.400 0.015 0.000 2.158 300 D HA -0.153 4.487 4.640 0.001 0.000 0.197 300 D C 2.687 178.980 176.300 -0.011 0.000 0.995 300 D CA 0.886 54.861 54.000 -0.042 0.000 0.846 300 D CB -0.544 40.251 40.800 -0.008 0.000 0.941 300 D HN 0.055 nan 8.370 nan 0.000 0.456 301 V N 0.798 120.725 119.914 0.021 0.000 2.317 301 V HA -0.280 3.841 4.120 0.001 0.000 0.251 301 V C 2.158 178.277 176.094 0.041 0.000 1.065 301 V CA 1.611 63.919 62.300 0.013 0.000 1.049 301 V CB -0.560 31.244 31.823 -0.032 0.000 0.651 301 V HN 0.095 nan 8.190 nan 0.000 0.450 302 F N 0.084 119.994 119.950 -0.067 0.000 2.098 302 F HA -0.061 4.467 4.527 0.001 0.000 0.294 302 F C 2.104 177.918 175.800 0.023 0.000 1.107 302 F CA 1.658 59.642 58.000 -0.026 0.000 1.234 302 F CB -0.129 38.797 39.000 -0.125 0.000 1.002 302 F HN 0.031 nan 8.300 nan 0.000 0.472 303 I N -0.016 120.664 120.570 0.184 0.000 2.567 303 I HA -0.248 3.923 4.170 0.001 0.000 0.257 303 I C 2.367 178.399 176.117 -0.143 0.000 1.184 303 I CA 0.973 62.295 61.300 0.037 0.000 1.451 303 I CB -0.496 37.507 38.000 0.006 0.000 1.089 303 I HN 0.070 nan 8.210 nan 0.000 0.441 304 R N 0.531 120.928 120.500 -0.173 0.000 2.152 304 R HA -0.138 4.203 4.340 0.001 0.000 0.232 304 R C 1.928 178.075 176.300 -0.255 0.000 1.117 304 R CA 1.054 57.023 56.100 -0.219 0.000 0.981 304 R CB 0.047 30.262 30.300 -0.142 0.000 0.870 304 R HN 0.345 nan 8.270 nan 0.000 0.451 305 E N -1.044 118.956 120.200 -0.335 0.000 2.276 305 E HA -0.016 4.334 4.350 0.001 0.000 0.193 305 E C -0.293 175.706 176.600 -1.002 0.000 0.983 305 E CA 0.724 56.744 56.400 -0.632 0.000 0.861 305 E CB 0.382 29.630 29.700 -0.754 0.000 0.817 305 E HN 0.276 nan 8.360 nan 0.000 0.485 306 Y N 0.099 120.263 120.300 -0.226 0.000 2.376 306 Y HA 0.198 4.749 4.550 0.001 0.000 0.326 306 Y C -0.403 175.483 175.900 -0.023 0.000 0.970 306 Y CA -1.267 56.757 58.100 -0.126 0.000 1.248 306 Y CB 0.584 38.887 38.460 -0.261 0.000 1.117 306 Y HN -0.081 nan 8.280 nan 0.000 0.476 307 Y N 2.673 122.996 120.300 0.039 0.000 2.805 307 Y HA 0.056 4.606 4.550 0.001 0.000 0.331 307 Y C 0.079 175.911 175.900 -0.113 0.000 1.241 307 Y CA 0.615 58.734 58.100 0.031 0.000 1.546 307 Y CB 0.423 38.975 38.460 0.154 0.000 1.248 307 Y HN 0.514 nan 8.280 nan 0.000 0.559 308 S N 5.230 120.679 115.700 -0.417 0.000 2.454 308 S HA 0.627 5.098 4.470 0.001 0.000 0.306 308 S C -1.063 173.027 174.600 -0.851 0.000 1.100 308 S CA -0.852 56.987 58.200 -0.602 0.000 1.087 308 S CB 1.501 64.381 63.200 -0.533 0.000 1.019 308 S HN 0.492 nan 8.310 nan 0.000 0.480 309 V N 3.632 123.016 119.914 -0.883 0.000 2.495 309 V HA 0.535 4.655 4.120 0.001 0.000 0.298 309 V C -1.278 174.285 176.094 -0.885 0.000 1.031 309 V CA -0.686 61.199 62.300 -0.692 0.000 0.871 309 V CB 1.070 32.662 31.823 -0.385 0.000 0.988 309 V HN 0.811 nan 8.190 nan 0.000 0.432 310 F N 2.455 121.878 119.950 -0.879 0.000 2.366 310 F HA 0.448 4.975 4.527 0.000 0.000 0.366 310 F C 0.068 175.441 175.800 -0.711 0.000 1.096 310 F CA -0.710 56.467 58.000 -1.371 0.000 1.060 310 F CB 1.226 38.594 39.000 -2.719 0.000 1.282 310 F HN 0.425 nan 8.300 nan 0.000 0.450 311 D N 3.028 123.444 120.400 0.027 0.000 2.454 311 D HA 0.232 4.873 4.640 0.001 0.000 0.225 311 D C 1.109 177.669 176.300 0.433 0.000 1.081 311 D CA -0.299 53.835 54.000 0.224 0.000 0.864 311 D CB 0.759 41.621 40.800 0.104 0.000 1.040 311 D HN 0.298 nan 8.370 nan 0.000 0.517 312 R N 2.625 123.405 120.500 0.467 0.000 2.189 312 R HA 0.036 4.377 4.340 0.001 0.000 0.218 312 R C 1.520 177.966 176.300 0.244 0.000 1.074 312 R CA 0.802 57.132 56.100 0.383 0.000 0.991 312 R CB -0.240 30.311 30.300 0.418 0.000 0.883 312 R HN 0.484 nan 8.270 nan 0.000 0.457 313 A N 1.189 124.130 122.820 0.202 0.000 1.897 313 A HA -0.106 4.215 4.320 0.001 0.000 0.215 313 A C 1.370 179.002 177.584 0.079 0.000 1.181 313 A CA 1.315 53.423 52.037 0.118 0.000 0.620 313 A CB -0.235 18.819 19.000 0.091 0.000 0.821 313 A HN 0.367 nan 8.150 nan 0.000 0.443 314 N N -0.815 117.918 118.700 0.056 0.000 2.205 314 N HA 0.124 4.865 4.740 0.001 0.000 0.201 314 N C -0.656 174.899 175.510 0.075 0.000 1.128 314 N CA 0.073 53.128 53.050 0.009 0.000 0.867 314 N CB 0.055 38.468 38.487 -0.123 0.000 0.996 314 N HN 0.535 nan 8.380 nan 0.000 0.503 315 N N 0.427 119.238 118.700 0.186 0.000 2.696 315 N HA -0.176 4.565 4.740 0.001 0.000 0.256 315 N C -1.740 173.916 175.510 0.243 0.000 1.031 315 N CA 0.105 53.311 53.050 0.261 0.000 0.730 315 N CB -0.527 38.051 38.487 0.152 0.000 0.894 315 N HN 0.112 nan 8.380 nan 0.000 0.544 316 L N 0.263 121.661 121.223 0.293 0.000 2.371 316 L HA 0.665 5.006 4.340 0.001 0.000 0.262 316 L C -0.555 176.513 176.870 0.329 0.000 1.006 316 L CA -0.947 54.035 54.840 0.237 0.000 0.818 316 L CB 2.299 44.380 42.059 0.038 0.000 1.354 316 L HN -0.089 nan 8.230 nan 0.000 0.415 317 V N 1.337 121.368 119.914 0.195 0.000 2.547 317 V HA 0.848 4.969 4.120 0.001 0.000 0.299 317 V C 0.300 176.308 176.094 -0.144 0.000 1.040 317 V CA -0.545 61.703 62.300 -0.087 0.000 0.913 317 V CB 1.513 33.154 31.823 -0.304 0.000 0.992 317 V HN 0.850 nan 8.190 nan 0.000 0.449 318 G N 4.087 112.596 108.800 -0.485 0.000 2.530 318 G HA2 0.732 4.692 3.960 0.001 0.000 0.316 318 G HA3 0.732 4.692 3.960 0.001 0.000 0.316 318 G C -1.329 173.120 174.900 -0.750 0.000 1.298 318 G CA -0.491 43.991 45.100 -1.030 0.000 0.948 318 G HN 0.564 nan 8.290 nan 0.000 0.486 319 L N 1.387 122.254 121.223 -0.594 0.000 2.386 319 L HA 0.850 5.191 4.340 0.001 0.000 0.271 319 L C 0.194 176.976 176.870 -0.147 0.000 0.993 319 L CA -0.864 53.788 54.840 -0.313 0.000 0.819 319 L CB 2.289 44.159 42.059 -0.315 0.000 1.294 319 L HN 0.688 nan 8.230 nan 0.000 0.414 320 A N 1.835 124.645 122.820 -0.016 0.000 2.527 320 A HA 0.739 5.060 4.320 0.001 0.000 0.293 320 A C -1.279 176.498 177.584 0.322 0.000 1.117 320 A CA -0.727 51.341 52.037 0.052 0.000 0.723 320 A CB 1.838 20.646 19.000 -0.319 0.000 1.313 320 A HN 0.495 nan 8.150 nan 0.000 0.411 321 K N 1.329 121.898 120.400 0.282 0.000 2.378 321 K HA 0.529 4.850 4.320 0.001 0.000 0.288 321 K C 0.289 176.936 176.600 0.079 0.000 1.057 321 K CA 0.439 56.802 56.287 0.126 0.000 0.971 321 K CB 0.067 32.628 32.500 0.102 0.000 0.975 321 K HN 0.987 nan 8.250 nan 0.000 0.475 322 A N 5.834 128.633 122.820 -0.035 0.000 2.511 322 A HA 0.170 4.490 4.320 0.001 0.000 0.242 322 A C 0.466 178.108 177.584 0.098 0.000 1.069 322 A CA -0.214 51.904 52.037 0.137 0.000 0.763 322 A CB -0.219 18.832 19.000 0.085 0.000 1.001 322 A HN 0.856 nan 8.150 nan 0.000 0.498 323 I N 0.000 120.668 120.570 0.164 0.000 2.984 323 I HA 0.000 4.171 4.170 0.001 0.000 0.288 323 I CA 0.000 61.341 61.300 0.068 0.000 1.566 323 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 323 I HN 0.000 nan 8.210 nan 0.000 0.494