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 2i4o_1_C DATA FIRST_RESID -2 DATA SEQUENCE GSHMRLSRFF LPILKENPKE AEIVSHRLML RAGMLRQEAA GIYAWLPLGH DATA SEQUENCE RVLKKIEQIV REEQNRAGAI ELLMPTLQLA DLWRESGRYD AYGPEMLRIA DATA SEQUENCE DRHKRELLYG PTNEEMITEI FRAYIKSYKS LPLNLYHIQW KFRDEQRPRF DATA SEQUENCE GVMRGREFLM KDAYSFDVDE AGARKSYNKM FVAYLRTFAR MGLKAIPMRA DATA SEQUENCE ETGPIGGDLS HEFIVLAETG ESGVYIDRDV LNLPVPDENV DYDGDLTPII DATA SEQUENCE KQWTSVYAAT EDVHEPARYE SEVPEANRLN TRGIEVGQIF YFGTKYSDSM DATA SEQUENCE KANVTGPDGT DAPIHGGSYG VGVSRLLGAI IEACHDDNGI IWPEAVAPFR DATA SEQUENCE VTILNLKQGD AATDAACDQL YRELSAKGVD VLYDDTDQRA GAKFATADLI DATA SEQUENCE GIPWQIHVGP RGLAEGKVEL KRRSDGAREN LALADVVARL T 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 -2 G C 0.000 174.952 174.900 0.086 0.000 0.946 -2 G CA 0.000 45.132 45.100 0.053 0.000 0.502 -1 S N 0.521 116.237 115.700 0.027 0.000 2.550 -1 S HA 0.413 4.882 4.470 -0.002 0.000 0.285 -1 S C 0.184 174.877 174.600 0.155 0.000 1.326 -1 S CA 0.893 59.085 58.200 -0.014 0.000 1.037 -1 S CB 0.067 63.232 63.200 -0.058 0.000 0.838 -1 S HN 1.772 nan 8.310 nan 0.000 0.519 0 H N 0.634 119.826 119.070 0.203 0.000 3.112 0 H HA 0.669 5.224 4.556 -0.002 0.000 0.347 0 H C -1.462 174.032 175.328 0.276 0.000 1.188 0 H CA -1.093 55.092 56.048 0.228 0.000 1.240 0 H CB 0.993 30.739 29.762 -0.026 0.000 1.920 0 H HN 0.694 nan 8.280 nan 0.000 0.535 1 M N 2.176 122.005 119.600 0.381 0.000 2.421 1 M HA 0.402 4.881 4.480 -0.002 0.000 0.287 1 M C -1.634 174.676 176.300 0.017 0.000 1.183 1 M CA -0.253 55.125 55.300 0.129 0.000 0.916 1 M CB 2.601 35.056 32.600 -0.243 0.000 1.701 1 M HN 0.687 nan 8.290 nan 0.000 0.470 2 R N 3.271 123.740 120.500 -0.051 0.000 2.221 2 R HA 0.308 4.647 4.340 -0.002 0.000 0.327 2 R C 0.761 176.952 176.300 -0.182 0.000 1.033 2 R CA -0.705 55.236 56.100 -0.266 0.000 0.887 2 R CB 0.806 30.933 30.300 -0.289 0.000 1.057 2 R HN 0.761 nan 8.270 nan 0.000 0.455 3 L N 3.188 124.278 121.223 -0.222 0.000 2.103 3 L HA -0.280 4.059 4.340 -0.002 0.000 0.215 3 L C 2.101 178.993 176.870 0.036 0.000 1.080 3 L CA 2.334 57.144 54.840 -0.050 0.000 0.764 3 L CB -0.699 41.315 42.059 -0.076 0.000 0.890 3 L HN 0.771 nan 8.230 nan 0.000 0.435 4 S N -1.256 114.399 115.700 -0.075 0.000 2.469 4 S HA -0.156 4.313 4.470 -0.002 0.000 0.238 4 S C 1.713 176.341 174.600 0.047 0.000 0.998 4 S CA 0.736 58.918 58.200 -0.030 0.000 0.957 4 S CB -0.450 62.693 63.200 -0.095 0.000 0.764 4 S HN 0.565 nan 8.310 nan 0.000 0.514 5 R N -0.131 120.418 120.500 0.082 0.000 2.694 5 R HA 0.472 4.811 4.340 -0.002 0.000 0.334 5 R C -1.004 175.464 176.300 0.281 0.000 1.143 5 R CA -0.287 55.895 56.100 0.137 0.000 1.073 5 R CB 0.156 30.519 30.300 0.105 0.000 1.366 5 R HN 0.378 nan 8.270 nan 0.000 0.577 6 F N -0.516 119.491 119.950 0.095 0.000 2.675 6 F HA 0.452 4.978 4.527 -0.002 0.000 0.324 6 F C -1.646 174.293 175.800 0.232 0.000 1.106 6 F CA -2.414 55.678 58.000 0.154 0.000 0.970 6 F CB 1.517 40.590 39.000 0.122 0.000 1.385 6 F HN -0.154 nan 8.300 nan 0.000 0.489 7 F N 4.894 124.505 119.950 -0.565 0.000 2.513 7 F HA 0.610 5.136 4.527 -0.002 0.000 0.358 7 F C -1.840 173.626 175.800 -0.556 0.000 1.118 7 F CA -0.925 56.836 58.000 -0.397 0.000 1.037 7 F CB 1.111 39.955 39.000 -0.259 0.000 1.276 7 F HN 0.259 nan 8.300 nan 0.000 0.446 8 L N 9.373 130.244 121.223 -0.586 0.000 2.481 8 L HA 0.574 4.913 4.340 -0.002 0.000 0.255 8 L C -2.643 174.002 176.870 -0.375 0.000 1.192 8 L CA -1.468 53.124 54.840 -0.414 0.000 0.924 8 L CB 0.950 42.984 42.059 -0.042 0.000 1.179 8 L HN 0.264 nan 8.230 nan 0.000 0.491 9 P HA 0.231 nan 4.420 nan 0.000 0.274 9 P C -0.421 176.769 177.300 -0.183 0.000 1.470 9 P CA -0.168 62.709 63.100 -0.372 0.000 1.001 9 P CB 0.579 31.993 31.700 -0.476 0.000 1.332 10 I N 4.468 124.970 120.570 -0.115 0.000 2.441 10 I HA 0.181 4.350 4.170 -0.002 0.000 0.287 10 I C 0.923 177.009 176.117 -0.053 0.000 1.049 10 I CA -0.557 60.708 61.300 -0.059 0.000 1.381 10 I CB 0.822 38.803 38.000 -0.031 0.000 1.409 10 I HN 0.204 nan 8.210 nan 0.000 0.523 11 L N 6.936 128.134 121.223 -0.042 0.000 2.275 11 L HA 0.244 4.583 4.340 -0.002 0.000 0.288 11 L C 1.190 178.043 176.870 -0.028 0.000 1.046 11 L CA -0.693 54.125 54.840 -0.037 0.000 0.805 11 L CB 0.959 42.993 42.059 -0.040 0.000 1.193 11 L HN 0.543 nan 8.230 nan 0.000 0.426 12 K N 0.918 121.303 120.400 -0.024 0.000 2.057 12 K HA -0.062 4.257 4.320 -0.002 0.000 0.207 12 K C 0.332 176.921 176.600 -0.018 0.000 1.049 12 K CA 1.021 57.298 56.287 -0.018 0.000 0.931 12 K CB 0.021 32.512 32.500 -0.016 0.000 0.714 12 K HN 0.478 nan 8.250 nan 0.000 0.440 13 E N 0.988 121.174 120.200 -0.023 0.000 2.232 13 E HA 0.191 4.540 4.350 -0.002 0.000 0.264 13 E C -0.601 175.979 176.600 -0.033 0.000 0.973 13 E CA -0.726 55.659 56.400 -0.024 0.000 0.849 13 E CB 0.584 30.271 29.700 -0.023 0.000 1.198 13 E HN 0.071 nan 8.360 nan 0.000 0.407 14 N N 2.649 121.329 118.700 -0.034 0.000 2.431 14 N HA 0.148 4.887 4.740 -0.002 0.000 0.265 14 N C -2.275 173.202 175.510 -0.054 0.000 1.184 14 N CA -0.808 52.214 53.050 -0.047 0.000 0.943 14 N CB 0.233 38.696 38.487 -0.040 0.000 1.080 14 N HN 0.052 nan 8.380 nan 0.000 0.477 15 P HA 0.131 nan 4.420 nan 0.000 0.271 15 P C 0.691 177.944 177.300 -0.079 0.000 1.216 15 P CA -0.364 62.687 63.100 -0.081 0.000 0.771 15 P CB 0.897 32.528 31.700 -0.116 0.000 0.864 16 K N 2.859 123.228 120.400 -0.052 0.000 2.097 16 K HA -0.147 4.172 4.320 -0.002 0.000 0.206 16 K C 1.562 178.143 176.600 -0.033 0.000 1.049 16 K CA 1.359 57.625 56.287 -0.035 0.000 0.933 16 K CB -0.373 32.114 32.500 -0.022 0.000 0.717 16 K HN 0.627 nan 8.250 nan 0.000 0.442 17 E N 1.080 121.255 120.200 -0.041 0.000 2.331 17 E HA -0.101 4.248 4.350 -0.002 0.000 0.199 17 E C 0.122 176.720 176.600 -0.004 0.000 1.008 17 E CA 0.560 56.952 56.400 -0.013 0.000 0.843 17 E CB -0.190 29.513 29.700 0.004 0.000 0.761 17 E HN 0.080 nan 8.360 nan 0.000 0.507 18 A N 1.326 124.079 122.820 -0.111 0.000 2.260 18 A HA 0.260 4.579 4.320 -0.002 0.000 0.308 18 A C 0.526 178.125 177.584 0.025 0.000 1.254 18 A CA -0.582 51.370 52.037 -0.140 0.000 0.874 18 A CB 0.644 19.386 19.000 -0.430 0.000 1.153 18 A HN 0.170 nan 8.150 nan 0.000 0.527 19 E N 2.201 122.499 120.200 0.163 0.000 2.290 19 E HA 0.111 4.460 4.350 -0.002 0.000 0.197 19 E C 0.626 177.299 176.600 0.120 0.000 0.948 19 E CA 0.335 56.826 56.400 0.152 0.000 0.895 19 E CB 0.114 29.958 29.700 0.239 0.000 0.865 19 E HN 0.878 nan 8.360 nan 0.000 0.486 20 I N -2.029 118.628 120.570 0.144 0.000 2.822 20 I HA 0.220 4.389 4.170 -0.002 0.000 0.312 20 I C 1.352 177.456 176.117 -0.021 0.000 1.011 20 I CA -0.856 60.457 61.300 0.021 0.000 1.105 20 I CB 1.423 39.388 38.000 -0.058 0.000 1.291 20 I HN -0.307 nan 8.210 nan 0.000 0.474 21 V N 1.849 121.692 119.914 -0.119 0.000 2.358 21 V HA -0.219 3.900 4.120 -0.002 0.000 0.246 21 V C 2.706 178.692 176.094 -0.179 0.000 1.047 21 V CA 2.275 64.455 62.300 -0.201 0.000 1.035 21 V CB -1.487 30.069 31.823 -0.446 0.000 0.658 21 V HN 1.025 nan 8.190 nan 0.000 0.452 22 S N -0.158 115.445 115.700 -0.162 0.000 2.370 22 S HA -0.355 4.113 4.470 -0.002 0.000 0.226 22 S C 2.026 176.636 174.600 0.015 0.000 1.033 22 S CA 2.117 60.261 58.200 -0.092 0.000 1.011 22 S CB -0.988 62.173 63.200 -0.065 0.000 0.852 22 S HN 0.807 nan 8.310 nan 0.000 0.457 23 H N 1.371 120.402 119.070 -0.064 0.000 2.333 23 H HA 0.053 4.608 4.556 -0.002 0.000 0.302 23 H C 2.678 177.978 175.328 -0.047 0.000 1.075 23 H CA 1.111 57.133 56.048 -0.044 0.000 1.348 23 H CB -0.051 29.718 29.762 0.011 0.000 1.393 23 H HN 0.381 nan 8.280 nan 0.000 0.509 24 R N 0.493 120.955 120.500 -0.064 0.000 2.094 24 R HA -0.142 4.197 4.340 -0.002 0.000 0.239 24 R C 2.556 178.802 176.300 -0.091 0.000 1.137 24 R CA 1.718 57.741 56.100 -0.128 0.000 0.943 24 R CB -0.203 30.041 30.300 -0.094 0.000 0.850 24 R HN 0.340 nan 8.270 nan 0.000 0.433 25 L N -0.082 121.095 121.223 -0.077 0.000 2.093 25 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 25 L C 2.643 179.498 176.870 -0.025 0.000 1.085 25 L CA 1.253 56.053 54.840 -0.068 0.000 0.755 25 L CB -0.281 41.708 42.059 -0.116 0.000 0.904 25 L HN 0.357 nan 8.230 nan 0.000 0.435 26 M N -0.619 118.982 119.600 0.002 0.000 2.159 26 M HA -0.216 4.263 4.480 -0.002 0.000 0.263 26 M C 2.251 178.562 176.300 0.018 0.000 1.063 26 M CA 1.724 57.052 55.300 0.047 0.000 1.110 26 M CB -0.260 32.371 32.600 0.051 0.000 1.374 26 M HN 0.244 nan 8.290 nan 0.000 0.411 27 L N -0.763 120.448 121.223 -0.020 0.000 2.072 27 L HA -0.157 4.181 4.340 -0.002 0.000 0.205 27 L C 2.648 179.494 176.870 -0.039 0.000 1.079 27 L CA 1.098 55.913 54.840 -0.042 0.000 0.752 27 L CB -0.583 41.415 42.059 -0.101 0.000 0.906 27 L HN 0.239 nan 8.230 nan 0.000 0.436 28 R N 0.253 120.728 120.500 -0.041 0.000 2.092 28 R HA -0.055 4.284 4.340 -0.002 0.000 0.231 28 R C 1.907 178.201 176.300 -0.009 0.000 1.119 28 R CA 1.286 57.368 56.100 -0.031 0.000 0.970 28 R CB -0.384 29.896 30.300 -0.033 0.000 0.864 28 R HN 0.290 nan 8.270 nan 0.000 0.440 29 A N 0.561 123.391 122.820 0.016 0.000 2.276 29 A HA 0.237 4.555 4.320 -0.002 0.000 0.212 29 A C 1.072 178.695 177.584 0.065 0.000 1.230 29 A CA 0.516 52.589 52.037 0.060 0.000 0.844 29 A CB -0.276 18.788 19.000 0.107 0.000 0.860 29 A HN 0.424 nan 8.150 nan 0.000 0.486 30 G N -0.691 108.112 108.800 0.006 0.000 2.323 30 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.292 30 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.292 30 G C 0.533 175.440 174.900 0.012 0.000 1.040 30 G CA 0.924 45.998 45.100 -0.043 0.000 0.942 30 G HN 0.480 nan 8.290 nan 0.000 0.506 31 M N -1.910 117.728 119.600 0.064 0.000 2.571 31 M HA 0.433 4.912 4.480 -0.002 0.000 0.259 31 M C 0.479 176.811 176.300 0.054 0.000 1.205 31 M CA 0.395 55.773 55.300 0.129 0.000 1.138 31 M CB 0.672 33.397 32.600 0.208 0.000 1.329 31 M HN 0.225 nan 8.290 nan 0.000 0.503 32 L N 0.132 121.338 121.223 -0.028 0.000 2.431 32 L HA 0.522 4.861 4.340 -0.002 0.000 0.266 32 L C -0.944 175.909 176.870 -0.028 0.000 0.978 32 L CA -0.314 54.444 54.840 -0.137 0.000 0.822 32 L CB 1.980 43.897 42.059 -0.237 0.000 1.310 32 L HN -0.009 nan 8.230 nan 0.000 0.409 33 R N 2.834 123.342 120.500 0.013 0.000 2.599 33 R HA 0.468 4.807 4.340 -0.002 0.000 0.295 33 R C -1.107 175.285 176.300 0.153 0.000 0.963 33 R CA -0.604 55.541 56.100 0.075 0.000 0.883 33 R CB 1.690 32.022 30.300 0.054 0.000 1.171 33 R HN 0.782 nan 8.270 nan 0.000 0.450 34 Q N 2.463 122.339 119.800 0.126 0.000 2.261 34 Q HA 0.081 4.420 4.340 -0.002 0.000 0.252 34 Q C -0.222 175.699 176.000 -0.132 0.000 0.915 34 Q CA -0.109 55.647 55.803 -0.079 0.000 0.915 34 Q CB 1.234 29.931 28.738 -0.068 0.000 1.204 34 Q HN 0.617 nan 8.270 nan 0.000 0.421 35 E N 1.710 121.776 120.200 -0.223 0.000 2.434 35 E HA 0.285 4.634 4.350 -0.002 0.000 0.207 35 E C -0.592 175.928 176.600 -0.133 0.000 0.929 35 E CA 0.425 56.745 56.400 -0.133 0.000 1.001 35 E CB 1.374 31.016 29.700 -0.096 0.000 1.016 35 E HN 0.617 nan 8.360 nan 0.000 0.502 36 A N 0.346 123.048 122.820 -0.197 0.000 2.586 36 A HA 0.666 4.985 4.320 -0.002 0.000 0.290 36 A C -1.176 176.283 177.584 -0.209 0.000 1.086 36 A CA -0.235 51.715 52.037 -0.145 0.000 0.665 36 A CB 0.603 19.553 19.000 -0.083 0.000 1.279 36 A HN 0.022 nan 8.150 nan 0.000 0.423 37 A N -0.185 122.556 122.820 -0.132 0.000 2.566 37 A HA 0.474 4.793 4.320 -0.002 0.000 0.245 37 A C 1.722 179.217 177.584 -0.148 0.000 1.056 37 A CA 1.367 53.326 52.037 -0.129 0.000 0.757 37 A CB -1.046 17.913 19.000 -0.068 0.000 0.979 37 A HN 2.855 nan 8.150 nan 0.000 0.508 38 G N 1.429 110.120 108.800 -0.182 0.000 2.180 38 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.263 38 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.263 38 G C 0.048 174.870 174.900 -0.129 0.000 0.989 38 G CA 0.835 45.878 45.100 -0.096 0.000 0.692 38 G HN 1.010 nan 8.290 nan 0.000 0.526 39 I N -0.683 119.639 120.570 -0.413 0.000 2.499 39 I HA 0.603 4.772 4.170 -0.002 0.000 0.288 39 I C -0.618 175.161 176.117 -0.563 0.000 1.048 39 I CA -1.167 59.974 61.300 -0.265 0.000 1.062 39 I CB 1.727 39.672 38.000 -0.091 0.000 1.238 39 I HN 0.000 nan 8.210 nan 0.000 0.426 40 Y N 3.426 123.701 120.300 -0.041 0.000 2.553 40 Y HA 0.721 5.270 4.550 -0.002 0.000 0.347 40 Y C 0.130 175.939 175.900 -0.152 0.000 1.019 40 Y CA -0.995 57.016 58.100 -0.148 0.000 1.032 40 Y CB 2.045 40.302 38.460 -0.338 0.000 1.284 40 Y HN 0.566 nan 8.280 nan 0.000 0.466 41 A N 1.052 123.879 122.820 0.012 0.000 2.309 41 A HA 0.558 4.877 4.320 -0.002 0.000 0.298 41 A C -1.760 175.786 177.584 -0.064 0.000 1.165 41 A CA -0.537 51.522 52.037 0.037 0.000 0.821 41 A CB 0.200 19.229 19.000 0.048 0.000 1.102 41 A HN 0.755 nan 8.150 nan 0.000 0.500 42 W N 3.504 124.881 121.300 0.128 0.000 2.317 42 W HA 0.486 5.145 4.660 -0.002 0.000 0.327 42 W C -0.092 176.509 176.519 0.136 0.000 1.036 42 W CA -0.230 57.216 57.345 0.169 0.000 1.419 42 W CB 0.505 30.118 29.460 0.256 0.000 1.253 42 W HN 0.466 nan 8.180 nan 0.000 0.392 43 L N 5.561 126.934 121.223 0.250 0.000 2.472 43 L HA 0.116 4.455 4.340 -0.002 0.000 0.260 43 L C -0.902 176.110 176.870 0.236 0.000 1.209 43 L CA -1.598 53.366 54.840 0.205 0.000 0.817 43 L CB 0.292 42.418 42.059 0.112 0.000 1.106 43 L HN 0.147 nan 8.230 nan 0.000 0.479 44 P HA -0.218 nan 4.420 nan 0.000 0.216 44 P C 1.575 179.061 177.300 0.310 0.000 1.154 44 P CA 1.176 64.402 63.100 0.210 0.000 0.865 44 P CB 0.179 31.882 31.700 0.004 0.000 0.789 45 L N -1.097 120.290 121.223 0.274 0.000 2.217 45 L HA 0.059 4.398 4.340 -0.002 0.000 0.211 45 L C 2.198 179.229 176.870 0.269 0.000 1.107 45 L CA 1.866 56.912 54.840 0.344 0.000 0.783 45 L CB -1.208 41.071 42.059 0.367 0.000 0.919 45 L HN -0.059 nan 8.230 nan 0.000 0.442 46 G N -2.317 106.674 108.800 0.318 0.000 2.408 46 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.215 46 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.215 46 G C 1.607 176.784 174.900 0.462 0.000 1.156 46 G CA 0.602 45.957 45.100 0.425 0.000 0.793 46 G HN 0.538 nan 8.290 nan 0.000 0.535 47 H N 0.987 120.251 119.070 0.322 0.000 2.353 47 H HA 0.006 4.561 4.556 -0.002 0.000 0.300 47 H C 2.806 178.150 175.328 0.025 0.000 1.090 47 H CA 1.166 57.322 56.048 0.181 0.000 1.327 47 H CB 0.163 30.044 29.762 0.199 0.000 1.383 47 H HN 0.242 nan 8.280 nan 0.000 0.508 48 R N -0.044 120.449 120.500 -0.011 0.000 2.103 48 R HA -0.131 4.208 4.340 -0.002 0.000 0.242 48 R C 2.542 178.684 176.300 -0.264 0.000 1.142 48 R CA 1.625 57.619 56.100 -0.175 0.000 0.960 48 R CB -0.213 29.982 30.300 -0.176 0.000 0.858 48 R HN 0.174 nan 8.270 nan 0.000 0.439 49 V N 1.175 120.940 119.914 -0.248 0.000 2.307 49 V HA -0.207 3.912 4.120 -0.002 0.000 0.245 49 V C 2.217 178.143 176.094 -0.281 0.000 1.045 49 V CA 1.462 63.546 62.300 -0.360 0.000 1.024 49 V CB -0.562 30.956 31.823 -0.508 0.000 0.651 49 V HN 0.216 nan 8.190 nan 0.000 0.449 50 L N 0.238 121.315 121.223 -0.243 0.000 2.021 50 L HA -0.211 4.128 4.340 -0.002 0.000 0.215 50 L C 2.517 179.181 176.870 -0.344 0.000 1.074 50 L CA 2.054 56.688 54.840 -0.343 0.000 0.760 50 L CB -0.641 41.086 42.059 -0.554 0.000 0.889 50 L HN 0.155 nan 8.230 nan 0.000 0.433 51 K N -0.220 119.948 120.400 -0.387 0.000 2.026 51 K HA -0.143 4.176 4.320 -0.002 0.000 0.208 51 K C 2.089 178.544 176.600 -0.242 0.000 1.048 51 K CA 1.267 57.356 56.287 -0.330 0.000 0.929 51 K CB -0.374 31.902 32.500 -0.372 0.000 0.713 51 K HN 0.375 nan 8.250 nan 0.000 0.439 52 K N 0.957 121.213 120.400 -0.240 0.000 2.009 52 K HA -0.098 4.220 4.320 -0.002 0.000 0.210 52 K C 2.367 178.862 176.600 -0.174 0.000 1.049 52 K CA 1.162 57.331 56.287 -0.197 0.000 0.929 52 K CB -0.594 31.776 32.500 -0.216 0.000 0.714 52 K HN 0.179 nan 8.250 nan 0.000 0.440 53 I N 1.215 121.674 120.570 -0.185 0.000 2.151 53 I HA -0.302 3.867 4.170 -0.002 0.000 0.243 53 I C 2.711 178.724 176.117 -0.172 0.000 1.080 53 I CA 1.379 62.584 61.300 -0.158 0.000 1.339 53 I CB -0.352 37.566 38.000 -0.136 0.000 1.039 53 I HN 0.326 nan 8.210 nan 0.000 0.409 54 E N 0.580 120.664 120.200 -0.193 0.000 2.033 54 E HA -0.359 3.990 4.350 -0.002 0.000 0.199 54 E C 2.198 178.713 176.600 -0.142 0.000 1.011 54 E CA 1.895 58.187 56.400 -0.180 0.000 0.815 54 E CB -0.064 29.515 29.700 -0.202 0.000 0.755 54 E HN 0.289 nan 8.360 nan 0.000 0.451 55 Q N 0.724 120.444 119.800 -0.132 0.000 2.112 55 Q HA -0.159 4.180 4.340 -0.002 0.000 0.206 55 Q C 2.033 177.969 176.000 -0.108 0.000 0.987 55 Q CA 1.657 57.398 55.803 -0.103 0.000 0.858 55 Q CB -0.335 28.345 28.738 -0.098 0.000 0.905 55 Q HN 0.453 nan 8.270 nan 0.000 0.420 56 I N -0.958 119.536 120.570 -0.128 0.000 2.163 56 I HA -0.288 3.881 4.170 -0.002 0.000 0.243 56 I C 2.043 178.049 176.117 -0.185 0.000 1.085 56 I CA 1.027 62.243 61.300 -0.140 0.000 1.347 56 I CB -0.333 37.580 38.000 -0.144 0.000 1.044 56 I HN 0.060 nan 8.210 nan 0.000 0.408 57 V N 0.893 120.678 119.914 -0.215 0.000 2.295 57 V HA -0.295 3.823 4.120 -0.002 0.000 0.246 57 V C 2.631 178.580 176.094 -0.242 0.000 1.049 57 V CA 2.137 64.269 62.300 -0.280 0.000 1.024 57 V CB -0.845 30.808 31.823 -0.283 0.000 0.648 57 V HN 0.446 nan 8.190 nan 0.000 0.447 58 R N 0.374 120.792 120.500 -0.137 0.000 2.094 58 R HA -0.260 4.079 4.340 -0.002 0.000 0.239 58 R C 2.256 178.510 176.300 -0.076 0.000 1.137 58 R CA 2.434 58.512 56.100 -0.036 0.000 0.943 58 R CB -0.374 29.954 30.300 0.047 0.000 0.850 58 R HN 0.623 nan 8.270 nan 0.000 0.433 59 E N -0.237 119.910 120.200 -0.089 0.000 2.085 59 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 59 E C 1.982 178.510 176.600 -0.120 0.000 0.994 59 E CA 1.473 57.823 56.400 -0.083 0.000 0.801 59 E CB 0.033 29.690 29.700 -0.072 0.000 0.743 59 E HN 0.415 nan 8.360 nan 0.000 0.453 60 E N 0.385 120.484 120.200 -0.168 0.000 2.208 60 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 60 E C 2.050 178.488 176.600 -0.270 0.000 0.988 60 E CA 0.558 56.843 56.400 -0.192 0.000 0.828 60 E CB -0.015 29.565 29.700 -0.201 0.000 0.763 60 E HN 0.276 nan 8.360 nan 0.000 0.478 61 Q N 0.822 120.418 119.800 -0.340 0.000 2.046 61 Q HA -0.084 4.255 4.340 -0.002 0.000 0.200 61 Q C 1.870 177.684 176.000 -0.309 0.000 0.975 61 Q CA 0.893 56.415 55.803 -0.468 0.000 0.836 61 Q CB -0.415 27.732 28.738 -0.985 0.000 0.896 61 Q HN 0.237 nan 8.270 nan 0.000 0.428 62 N N 0.856 119.460 118.700 -0.160 0.000 2.069 62 N HA -0.165 4.574 4.740 -0.002 0.000 0.191 62 N C 1.713 177.137 175.510 -0.143 0.000 1.031 62 N CA 1.051 54.064 53.050 -0.061 0.000 0.852 62 N CB -0.412 38.076 38.487 0.000 0.000 1.018 62 N HN 0.206 nan 8.380 nan 0.000 0.423 63 R N 0.503 120.895 120.500 -0.179 0.000 2.117 63 R HA -0.071 4.268 4.340 -0.002 0.000 0.243 63 R C 1.545 177.506 176.300 -0.564 0.000 1.143 63 R CA 1.532 57.503 56.100 -0.215 0.000 0.968 63 R CB -0.191 30.047 30.300 -0.104 0.000 0.863 63 R HN 0.230 nan 8.270 nan 0.000 0.444 64 A N -1.069 121.262 122.820 -0.815 0.000 2.238 64 A HA 0.197 4.516 4.320 -0.002 0.000 0.208 64 A C 1.288 178.533 177.584 -0.566 0.000 1.177 64 A CA 0.887 52.168 52.037 -1.261 0.000 0.804 64 A CB 0.101 18.550 19.000 -0.918 0.000 0.823 64 A HN 0.573 nan 8.150 nan 0.000 0.482 65 G N -2.465 106.147 108.800 -0.313 0.000 2.179 65 G HA2 0.162 4.121 3.960 -0.002 0.000 0.220 65 G HA3 0.162 4.121 3.960 -0.002 0.000 0.220 65 G C 0.315 175.189 174.900 -0.042 0.000 0.990 65 G CA 0.077 45.099 45.100 -0.130 0.000 0.646 65 G HN 1.491 nan 8.290 nan 0.000 0.517 66 A N 0.012 122.807 122.820 -0.041 0.000 2.327 66 A HA 0.799 5.118 4.320 -0.002 0.000 0.283 66 A C 0.108 177.859 177.584 0.278 0.000 1.127 66 A CA -0.229 51.878 52.037 0.117 0.000 0.810 66 A CB 0.487 19.523 19.000 0.059 0.000 1.066 66 A HN 0.737 nan 8.150 nan 0.000 0.492 67 I N 1.539 122.265 120.570 0.261 0.000 2.354 67 I HA 0.245 4.414 4.170 -0.002 0.000 0.292 67 I C 0.511 176.572 176.117 -0.093 0.000 0.989 67 I CA -0.092 61.273 61.300 0.109 0.000 1.188 67 I CB 1.565 39.600 38.000 0.059 0.000 1.342 67 I HN 0.754 nan 8.210 nan 0.000 0.457 68 E N 6.351 126.343 120.200 -0.347 0.000 2.331 68 E HA 0.495 4.844 4.350 -0.002 0.000 0.272 68 E C -1.134 175.271 176.600 -0.326 0.000 1.036 68 E CA -0.529 55.424 56.400 -0.745 0.000 0.864 68 E CB 0.963 30.234 29.700 -0.715 0.000 1.035 68 E HN 0.461 nan 8.360 nan 0.000 0.408 69 L N 1.697 122.762 121.223 -0.263 0.000 2.309 69 L HA 0.688 5.027 4.340 -0.002 0.000 0.240 69 L C -1.568 175.297 176.870 -0.008 0.000 1.136 69 L CA -1.193 53.586 54.840 -0.102 0.000 0.985 69 L CB 0.217 42.239 42.059 -0.062 0.000 1.572 69 L HN 0.416 nan 8.230 nan 0.000 0.426 70 L N 0.579 121.832 121.223 0.050 0.000 2.482 70 L HA 0.662 5.001 4.340 -0.002 0.000 0.269 70 L C -1.167 175.808 176.870 0.174 0.000 0.967 70 L CA -0.211 54.726 54.840 0.162 0.000 0.851 70 L CB 1.660 43.772 42.059 0.088 0.000 1.242 70 L HN 0.660 nan 8.230 nan 0.000 0.404 71 M N 6.718 126.524 119.600 0.344 0.000 2.274 71 M HA 0.468 4.947 4.480 -0.002 0.000 0.344 71 M C -2.103 174.323 176.300 0.209 0.000 1.161 71 M CA -1.597 53.823 55.300 0.200 0.000 1.126 71 M CB 1.252 33.895 32.600 0.071 0.000 1.522 71 M HN 0.398 nan 8.290 nan 0.000 0.461 72 P HA 0.055 nan 4.420 nan 0.000 0.272 72 P C 0.323 177.639 177.300 0.027 0.000 1.230 72 P CA -0.095 63.036 63.100 0.052 0.000 0.788 72 P CB 0.361 32.072 31.700 0.018 0.000 0.949 73 T N -0.765 113.744 114.554 -0.074 0.000 2.951 73 T HA 0.007 4.356 4.350 -0.002 0.000 0.268 73 T C 0.970 175.458 174.700 -0.353 0.000 1.073 73 T CA 0.675 62.625 62.100 -0.251 0.000 1.134 73 T CB -0.461 68.082 68.868 -0.541 0.000 0.884 73 T HN 0.232 nan 8.240 nan 0.000 0.479 74 L N 1.913 122.992 121.223 -0.240 0.000 2.275 74 L HA 0.473 4.812 4.340 -0.002 0.000 0.288 74 L C 0.023 176.865 176.870 -0.046 0.000 1.046 74 L CA -0.657 54.081 54.840 -0.170 0.000 0.805 74 L CB 1.388 43.355 42.059 -0.153 0.000 1.193 74 L HN 0.257 nan 8.230 nan 0.000 0.426 75 Q N 2.987 122.781 119.800 -0.010 0.000 2.399 75 Q HA 0.598 4.937 4.340 -0.002 0.000 0.276 75 Q C -1.076 174.950 176.000 0.043 0.000 1.098 75 Q CA -0.977 54.868 55.803 0.070 0.000 0.827 75 Q CB 3.084 31.952 28.738 0.216 0.000 1.386 75 Q HN 0.499 nan 8.270 nan 0.000 0.443 76 L N 1.009 122.283 121.223 0.084 0.000 2.326 76 L HA 0.282 4.621 4.340 -0.002 0.000 0.278 76 L C 0.995 177.895 176.870 0.049 0.000 1.092 76 L CA -0.179 54.684 54.840 0.037 0.000 0.810 76 L CB 1.021 43.097 42.059 0.029 0.000 1.153 76 L HN 0.900 nan 8.230 nan 0.000 0.439 77 A N 1.614 124.370 122.820 -0.107 0.000 1.972 77 A HA -0.162 4.157 4.320 -0.002 0.000 0.219 77 A C 1.627 179.020 177.584 -0.319 0.000 1.169 77 A CA 1.336 53.140 52.037 -0.388 0.000 0.635 77 A CB -0.294 18.246 19.000 -0.766 0.000 0.810 77 A HN 0.844 nan 8.150 nan 0.000 0.446 78 D N -0.446 119.860 120.400 -0.157 0.000 2.144 78 D HA -0.120 4.519 4.640 -0.002 0.000 0.200 78 D C 1.791 178.094 176.300 0.005 0.000 0.978 78 D CA 1.058 55.008 54.000 -0.083 0.000 0.833 78 D CB -0.327 40.440 40.800 -0.056 0.000 0.961 78 D HN 0.382 nan 8.370 nan 0.000 0.470 79 L N -0.595 120.667 121.223 0.066 0.000 2.079 79 L HA -0.127 4.212 4.340 -0.002 0.000 0.210 79 L C 1.691 178.606 176.870 0.075 0.000 1.081 79 L CA 1.528 56.411 54.840 0.071 0.000 0.752 79 L CB -0.478 41.644 42.059 0.104 0.000 0.896 79 L HN 0.049 nan 8.230 nan 0.000 0.433 80 W N -0.206 121.083 121.300 -0.018 0.000 2.658 80 W HA 0.060 4.718 4.660 -0.002 0.000 0.263 80 W C 2.602 179.183 176.519 0.103 0.000 1.274 80 W CA 0.529 57.919 57.345 0.076 0.000 1.343 80 W CB -0.204 29.364 29.460 0.180 0.000 1.106 80 W HN 0.022 nan 8.180 nan 0.000 0.615 81 R N 0.343 120.966 120.500 0.205 0.000 2.075 81 R HA -0.121 4.218 4.340 -0.002 0.000 0.232 81 R C 1.845 178.201 176.300 0.093 0.000 1.126 81 R CA 1.383 57.566 56.100 0.140 0.000 0.963 81 R CB -0.604 29.717 30.300 0.035 0.000 0.858 81 R HN 0.267 nan 8.270 nan 0.000 0.435 82 E N 0.698 120.930 120.200 0.053 0.000 2.086 82 E HA -0.247 4.101 4.350 -0.002 0.000 0.205 82 E C 1.925 178.541 176.600 0.027 0.000 1.027 82 E CA 2.196 58.612 56.400 0.027 0.000 0.830 82 E CB -0.143 29.559 29.700 0.004 0.000 0.751 82 E HN 0.352 nan 8.360 nan 0.000 0.456 83 S N -1.150 114.567 115.700 0.028 0.000 2.558 83 S HA 0.147 4.616 4.470 -0.002 0.000 0.217 83 S C 1.491 176.117 174.600 0.043 0.000 0.975 83 S CA 0.654 58.865 58.200 0.018 0.000 0.912 83 S CB 0.663 63.875 63.200 0.020 0.000 0.776 83 S HN 0.433 nan 8.310 nan 0.000 0.526 84 G N 1.667 110.528 108.800 0.102 0.000 2.153 84 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.252 84 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.252 84 G C 0.852 175.868 174.900 0.194 0.000 0.994 84 G CA 0.421 45.600 45.100 0.131 0.000 0.698 84 G HN 0.529 nan 8.290 nan 0.000 0.521 85 R N -1.443 119.228 120.500 0.286 0.000 2.290 85 R HA 0.161 4.500 4.340 -0.002 0.000 0.197 85 R C 1.917 178.560 176.300 0.571 0.000 0.913 85 R CA 0.429 56.783 56.100 0.424 0.000 1.040 85 R CB -0.086 30.510 30.300 0.493 0.000 0.992 85 R HN 0.469 nan 8.270 nan 0.000 0.500 86 Y N 2.166 122.714 120.300 0.412 0.000 2.151 86 Y HA -0.257 4.292 4.550 -0.002 0.000 0.284 86 Y C 1.605 177.625 175.900 0.199 0.000 1.166 86 Y CA 1.691 59.974 58.100 0.304 0.000 1.163 86 Y CB 0.053 38.651 38.460 0.230 0.000 0.974 86 Y HN -0.025 nan 8.280 nan 0.000 0.511 87 D N -1.175 119.316 120.400 0.151 0.000 2.301 87 D HA 0.111 4.750 4.640 -0.002 0.000 0.206 87 D C 1.847 178.173 176.300 0.045 0.000 0.979 87 D CA 0.924 54.933 54.000 0.015 0.000 0.874 87 D CB 0.064 40.909 40.800 0.074 0.000 0.968 87 D HN 0.393 nan 8.370 nan 0.000 0.510 88 A N -0.225 122.664 122.820 0.115 0.000 2.218 88 A HA -0.055 4.264 4.320 -0.002 0.000 0.209 88 A C 1.748 179.397 177.584 0.108 0.000 1.168 88 A CA 0.070 52.164 52.037 0.094 0.000 0.804 88 A CB -0.394 18.663 19.000 0.095 0.000 0.834 88 A HN 0.150 nan 8.150 nan 0.000 0.482 89 Y N 0.651 121.005 120.300 0.090 0.000 2.097 89 Y HA 0.189 4.738 4.550 -0.002 0.000 0.282 89 Y C 1.454 177.381 175.900 0.044 0.000 1.152 89 Y CA 1.495 59.660 58.100 0.108 0.000 1.136 89 Y CB -0.194 38.347 38.460 0.134 0.000 0.975 89 Y HN 0.591 nan 8.280 nan 0.000 0.498 90 G N -1.636 107.208 108.800 0.073 0.000 2.525 90 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.685 90 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.685 90 G C -2.178 172.758 174.900 0.060 0.000 1.290 90 G CA -0.457 44.650 45.100 0.010 0.000 0.915 90 G HN 0.063 nan 8.290 nan 0.000 0.548 91 P HA 0.078 nan 4.420 nan 0.000 0.239 91 P C 0.956 178.311 177.300 0.092 0.000 1.184 91 P CA 1.008 64.133 63.100 0.043 0.000 0.760 91 P CB 0.152 31.866 31.700 0.022 0.000 0.884 92 E N -0.743 119.543 120.200 0.144 0.000 2.347 92 E HA 0.008 4.356 4.350 -0.002 0.000 0.196 92 E C 1.021 177.778 176.600 0.261 0.000 1.008 92 E CA 0.007 56.536 56.400 0.216 0.000 0.852 92 E CB -0.135 29.716 29.700 0.251 0.000 0.783 92 E HN 0.270 nan 8.360 nan 0.000 0.505 93 M N 2.007 121.738 119.600 0.218 0.000 2.217 93 M HA 0.074 4.553 4.480 -0.002 0.000 0.352 93 M C -0.796 175.520 176.300 0.026 0.000 1.376 93 M CA -0.282 55.039 55.300 0.034 0.000 1.107 93 M CB 0.507 33.029 32.600 -0.130 0.000 1.723 93 M HN -0.038 nan 8.290 nan 0.000 0.461 94 L N 7.238 128.483 121.223 0.036 0.000 2.283 94 L HA 0.387 4.726 4.340 -0.002 0.000 0.287 94 L C -0.511 176.319 176.870 -0.067 0.000 1.073 94 L CA 0.264 55.081 54.840 -0.038 0.000 0.822 94 L CB 0.335 42.258 42.059 -0.226 0.000 1.186 94 L HN 0.669 nan 8.230 nan 0.000 0.436 95 R N 5.790 126.255 120.500 -0.058 0.000 2.457 95 R HA 0.694 5.033 4.340 -0.002 0.000 0.284 95 R C -1.027 175.254 176.300 -0.031 0.000 1.024 95 R CA -0.678 55.403 56.100 -0.032 0.000 1.025 95 R CB 1.470 31.762 30.300 -0.014 0.000 1.063 95 R HN 0.610 nan 8.270 nan 0.000 0.493 96 I N 0.902 121.463 120.570 -0.015 0.000 2.607 96 I HA 0.363 4.532 4.170 -0.002 0.000 0.290 96 I C -0.808 175.303 176.117 -0.011 0.000 1.129 96 I CA -0.776 60.509 61.300 -0.025 0.000 1.042 96 I CB 2.293 40.272 38.000 -0.035 0.000 1.242 96 I HN 0.622 nan 8.210 nan 0.000 0.421 97 A N 4.090 126.901 122.820 -0.015 0.000 2.330 97 A HA 0.719 5.038 4.320 -0.002 0.000 0.327 97 A C -0.756 176.813 177.584 -0.026 0.000 1.155 97 A CA -0.578 51.452 52.037 -0.011 0.000 0.803 97 A CB 0.923 19.920 19.000 -0.005 0.000 1.208 97 A HN 0.759 nan 8.150 nan 0.000 0.477 98 D N 0.883 121.269 120.400 -0.025 0.000 2.507 98 D HA 0.147 4.786 4.640 -0.002 0.000 0.280 98 D C 1.234 177.477 176.300 -0.095 0.000 1.219 98 D CA -0.396 53.575 54.000 -0.049 0.000 1.085 98 D CB 0.259 41.044 40.800 -0.025 0.000 1.134 98 D HN 0.534 nan 8.370 nan 0.000 0.583 99 R N -1.263 119.119 120.500 -0.198 0.000 2.235 99 R HA -0.057 4.282 4.340 -0.002 0.000 0.213 99 R C 0.776 176.843 176.300 -0.388 0.000 1.059 99 R CA 0.889 56.802 56.100 -0.312 0.000 0.997 99 R CB -0.531 29.526 30.300 -0.404 0.000 0.884 99 R HN 0.433 nan 8.270 nan 0.000 0.462 100 H N 0.948 120.011 119.070 -0.012 0.000 2.529 100 H HA 0.281 4.836 4.556 -0.002 0.000 0.277 100 H C 0.106 175.427 175.328 -0.011 0.000 1.004 100 H CA 0.040 56.081 56.048 -0.011 0.000 1.167 100 H CB 0.556 30.310 29.762 -0.012 0.000 1.445 100 H HN 0.208 nan 8.280 nan 0.000 0.554 101 K N 0.345 120.770 120.400 0.042 0.000 3.467 101 K HA -0.141 4.178 4.320 -0.002 0.000 0.309 101 K C 0.054 176.671 176.600 0.029 0.000 1.350 101 K CA 0.296 56.599 56.287 0.026 0.000 0.934 101 K CB -0.687 31.829 32.500 0.027 0.000 1.312 101 K HN 0.272 nan 8.250 nan 0.000 0.461 102 R N 1.652 122.178 120.500 0.043 0.000 2.543 102 R HA 0.102 4.441 4.340 -0.002 0.000 0.277 102 R C -0.073 176.231 176.300 0.007 0.000 1.074 102 R CA 0.200 56.316 56.100 0.026 0.000 1.076 102 R CB 0.333 30.656 30.300 0.039 0.000 0.993 102 R HN 0.172 nan 8.270 nan 0.000 0.459 103 E N 2.980 123.174 120.200 -0.010 0.000 2.089 103 E HA 0.221 4.570 4.350 -0.002 0.000 0.284 103 E C -0.355 176.227 176.600 -0.030 0.000 1.023 103 E CA -0.144 56.247 56.400 -0.014 0.000 0.819 103 E CB 0.892 30.573 29.700 -0.032 0.000 1.076 103 E HN 0.257 nan 8.360 nan 0.000 0.396 104 L N 3.002 124.217 121.223 -0.013 0.000 2.267 104 L HA 0.679 5.018 4.340 -0.002 0.000 0.264 104 L C -0.713 176.140 176.870 -0.029 0.000 1.021 104 L CA -1.370 53.454 54.840 -0.026 0.000 0.861 104 L CB 0.861 42.903 42.059 -0.030 0.000 1.443 104 L HN 0.441 nan 8.230 nan 0.000 0.475 105 L N -2.020 119.167 121.223 -0.060 0.000 2.591 105 L HA 0.443 4.782 4.340 -0.002 0.000 0.257 105 L C -1.353 175.491 176.870 -0.043 0.000 0.935 105 L CA -0.623 54.167 54.840 -0.083 0.000 0.873 105 L CB 1.287 43.213 42.059 -0.221 0.000 1.397 105 L HN 0.364 nan 8.230 nan 0.000 0.414 106 Y N 1.657 121.887 120.300 -0.116 0.000 2.480 106 Y HA 0.529 5.078 4.550 -0.002 0.000 0.341 106 Y C 1.279 177.161 175.900 -0.030 0.000 1.031 106 Y CA 0.022 58.091 58.100 -0.052 0.000 1.295 106 Y CB 1.259 39.675 38.460 -0.075 0.000 1.162 106 Y HN 0.991 nan 8.280 nan 0.000 0.523 107 G N 7.886 116.828 108.800 0.237 0.000 2.202 107 G HA2 0.051 4.010 3.960 -0.002 0.000 0.251 107 G HA3 0.051 4.010 3.960 -0.002 0.000 0.251 107 G C -2.070 172.987 174.900 0.262 0.000 1.219 107 G CA -0.948 44.287 45.100 0.226 0.000 0.943 107 G HN 0.650 nan 8.290 nan 0.000 0.465 108 P HA 0.136 nan 4.420 nan 0.000 0.245 108 P C 0.587 178.043 177.300 0.260 0.000 1.199 108 P CA 0.532 63.730 63.100 0.163 0.000 0.807 108 P CB 1.095 32.800 31.700 0.008 0.000 1.002 109 T N -1.227 113.515 114.554 0.313 0.000 2.654 109 T HA 0.363 4.712 4.350 -0.002 0.000 0.303 109 T C -1.308 173.582 174.700 0.315 0.000 1.656 109 T CA -0.449 61.859 62.100 0.348 0.000 0.971 109 T CB 0.085 69.166 68.868 0.355 0.000 1.811 109 T HN -0.238 nan 8.240 nan 0.000 0.483 110 N N 0.150 118.957 118.700 0.178 0.000 2.390 110 N HA 0.263 5.002 4.740 -0.002 0.000 0.259 110 N C 0.371 175.495 175.510 -0.644 0.000 1.395 110 N CA -0.199 52.782 53.050 -0.113 0.000 0.852 110 N CB 0.920 39.399 38.487 -0.013 0.000 1.371 110 N HN 0.473 nan 8.380 nan 0.000 0.491 111 E N 0.682 120.453 120.200 -0.716 0.000 2.106 111 E HA -0.111 4.238 4.350 -0.002 0.000 0.192 111 E C 1.174 177.186 176.600 -0.980 0.000 0.984 111 E CA 1.110 56.863 56.400 -1.077 0.000 0.806 111 E CB 0.161 28.915 29.700 -1.577 0.000 0.750 111 E HN 0.310 nan 8.360 nan 0.000 0.458 112 E N 0.081 119.746 120.200 -0.891 0.000 2.072 112 E HA -0.143 4.206 4.350 -0.002 0.000 0.191 112 E C 1.914 178.287 176.600 -0.377 0.000 0.985 112 E CA 1.076 57.108 56.400 -0.613 0.000 0.801 112 E CB -0.124 29.099 29.700 -0.795 0.000 0.750 112 E HN 0.238 nan 8.360 nan 0.000 0.452 113 M N -0.246 119.147 119.600 -0.344 0.000 2.156 113 M HA -0.080 4.399 4.480 -0.002 0.000 0.264 113 M C 1.950 178.157 176.300 -0.155 0.000 1.067 113 M CA 1.041 56.235 55.300 -0.178 0.000 1.131 113 M CB 0.066 32.613 32.600 -0.089 0.000 1.368 113 M HN 0.164 nan 8.290 nan 0.000 0.416 114 I N 0.460 120.873 120.570 -0.262 0.000 2.226 114 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 114 I C 1.991 178.184 176.117 0.126 0.000 1.100 114 I CA 1.802 63.043 61.300 -0.099 0.000 1.374 114 I CB -0.502 37.339 38.000 -0.266 0.000 1.057 114 I HN 0.328 nan 8.210 nan 0.000 0.413 115 T N 0.276 114.872 114.554 0.070 0.000 2.746 115 T HA -0.202 4.147 4.350 -0.002 0.000 0.267 115 T C 1.880 176.652 174.700 0.119 0.000 1.039 115 T CA 1.477 63.687 62.100 0.183 0.000 1.142 115 T CB -0.301 68.614 68.868 0.079 0.000 0.866 115 T HN 0.409 nan 8.240 nan 0.000 0.444 116 E N 1.151 121.358 120.200 0.012 0.000 2.051 116 E HA -0.114 4.235 4.350 -0.002 0.000 0.192 116 E C 2.228 178.818 176.600 -0.016 0.000 0.991 116 E CA 1.051 57.443 56.400 -0.013 0.000 0.799 116 E CB -0.280 29.394 29.700 -0.043 0.000 0.748 116 E HN 0.517 nan 8.360 nan 0.000 0.449 117 I N 0.252 120.835 120.570 0.021 0.000 2.179 117 I HA -0.257 3.912 4.170 -0.002 0.000 0.242 117 I C 2.542 178.709 176.117 0.084 0.000 1.088 117 I CA 1.153 62.496 61.300 0.072 0.000 1.357 117 I CB -0.504 37.564 38.000 0.112 0.000 1.051 117 I HN 0.082 nan 8.210 nan 0.000 0.409 118 F N 2.815 122.697 119.950 -0.113 0.000 2.075 118 F HA -0.262 4.264 4.527 -0.002 0.000 0.297 118 F C 2.889 178.595 175.800 -0.156 0.000 1.113 118 F CA 1.860 59.711 58.000 -0.248 0.000 1.218 118 F CB -0.283 38.305 39.000 -0.686 0.000 0.984 118 F HN -0.057 nan 8.300 nan 0.000 0.472 119 R N 0.833 121.385 120.500 0.086 0.000 2.241 119 R HA -0.043 4.296 4.340 -0.002 0.000 0.224 119 R C 1.904 178.074 176.300 -0.218 0.000 1.101 119 R CA 1.119 57.204 56.100 -0.024 0.000 0.995 119 R CB -0.964 29.385 30.300 0.083 0.000 0.870 119 R HN 0.345 nan 8.270 nan 0.000 0.463 120 A N 0.159 122.752 122.820 -0.378 0.000 2.014 120 A HA -0.021 4.298 4.320 -0.002 0.000 0.218 120 A C 0.853 178.032 177.584 -0.674 0.000 1.163 120 A CA 0.628 52.287 52.037 -0.629 0.000 0.652 120 A CB -0.182 18.226 19.000 -0.986 0.000 0.808 120 A HN 0.499 nan 8.150 nan 0.000 0.449 121 Y N -1.596 118.565 120.300 -0.232 0.000 2.585 121 Y HA 0.381 4.930 4.550 -0.002 0.000 0.272 121 Y C 0.349 176.060 175.900 -0.315 0.000 1.119 121 Y CA -1.040 56.916 58.100 -0.240 0.000 1.255 121 Y CB 0.560 38.886 38.460 -0.222 0.000 1.284 121 Y HN -0.023 nan 8.280 nan 0.000 0.499 122 I N 2.060 122.387 120.570 -0.404 0.000 2.312 122 I HA 0.264 4.433 4.170 -0.002 0.000 0.290 122 I C 0.336 176.228 176.117 -0.374 0.000 1.008 122 I CA -0.349 60.638 61.300 -0.523 0.000 1.226 122 I CB 1.572 38.919 38.000 -1.088 0.000 1.371 122 I HN 0.161 nan 8.210 nan 0.000 0.468 123 K N 2.626 122.928 120.400 -0.162 0.000 2.481 123 K HA 0.190 4.509 4.320 -0.002 0.000 0.210 123 K C 0.303 176.917 176.600 0.024 0.000 1.161 123 K CA 0.121 56.377 56.287 -0.052 0.000 1.023 123 K CB 1.271 33.745 32.500 -0.042 0.000 0.971 123 K HN 0.498 nan 8.250 nan 0.000 0.577 124 S N 0.052 115.761 115.700 0.015 0.000 2.542 124 S HA 0.238 4.707 4.470 -0.002 0.000 0.293 124 S C 0.695 175.347 174.600 0.087 0.000 1.089 124 S CA -0.727 57.513 58.200 0.067 0.000 0.961 124 S CB 0.757 63.956 63.200 -0.002 0.000 1.062 124 S HN 0.297 nan 8.310 nan 0.000 0.483 125 Y N 3.447 123.792 120.300 0.074 0.000 2.403 125 Y HA 0.091 4.640 4.550 -0.002 0.000 0.291 125 Y C 1.550 177.496 175.900 0.078 0.000 1.143 125 Y CA 1.399 59.555 58.100 0.092 0.000 1.257 125 Y CB -0.292 38.214 38.460 0.077 0.000 0.984 125 Y HN 0.621 nan 8.280 nan 0.000 0.550 126 K N 0.442 120.407 120.400 -0.726 0.000 2.280 126 K HA -0.082 4.237 4.320 -0.002 0.000 0.202 126 K C 2.100 178.572 176.600 -0.214 0.000 1.047 126 K CA 1.251 57.183 56.287 -0.592 0.000 0.942 126 K CB -0.119 32.087 32.500 -0.491 0.000 0.739 126 K HN 0.288 nan 8.250 nan 0.000 0.457 127 S N 0.513 116.148 115.700 -0.109 0.000 2.481 127 S HA 0.037 4.506 4.470 -0.002 0.000 0.231 127 S C 0.519 175.155 174.600 0.059 0.000 0.996 127 S CA 0.568 58.752 58.200 -0.026 0.000 0.942 127 S CB -0.046 63.135 63.200 -0.033 0.000 0.768 127 S HN 0.124 nan 8.310 nan 0.000 0.520 128 L N 2.028 123.311 121.223 0.100 0.000 2.334 128 L HA 0.472 4.811 4.340 -0.002 0.000 0.270 128 L C -2.143 174.810 176.870 0.138 0.000 1.018 128 L CA -2.468 52.478 54.840 0.177 0.000 0.811 128 L CB 0.292 42.507 42.059 0.260 0.000 1.271 128 L HN -0.069 nan 8.230 nan 0.000 0.443 129 P HA 0.197 nan 4.420 nan 0.000 0.269 129 P C -1.212 176.202 177.300 0.190 0.000 1.215 129 P CA -0.281 62.923 63.100 0.173 0.000 0.780 129 P CB 1.395 33.173 31.700 0.130 0.000 0.898 130 L N 1.598 122.981 121.223 0.266 0.000 2.505 130 L HA 0.470 4.809 4.340 -0.002 0.000 0.266 130 L C -1.183 175.909 176.870 0.369 0.000 0.954 130 L CA -0.447 54.569 54.840 0.295 0.000 0.852 130 L CB 1.679 43.945 42.059 0.344 0.000 1.282 130 L HN 0.427 nan 8.230 nan 0.000 0.403 131 N N 4.470 123.337 118.700 0.278 0.000 2.442 131 N HA 0.690 5.429 4.740 -0.002 0.000 0.274 131 N C -1.727 173.981 175.510 0.329 0.000 1.002 131 N CA -0.473 52.754 53.050 0.296 0.000 0.910 131 N CB 1.069 39.645 38.487 0.147 0.000 1.244 131 N HN 0.631 nan 8.380 nan 0.000 0.492 132 L N 4.160 125.642 121.223 0.431 0.000 2.322 132 L HA 0.533 4.872 4.340 -0.002 0.000 0.281 132 L C -0.918 176.206 176.870 0.424 0.000 1.014 132 L CA -1.030 54.030 54.840 0.366 0.000 0.815 132 L CB 0.857 43.128 42.059 0.355 0.000 1.247 132 L HN 0.602 nan 8.230 nan 0.000 0.421 133 Y N 1.390 121.803 120.300 0.187 0.000 2.581 133 Y HA 0.796 5.345 4.550 -0.002 0.000 0.345 133 Y C -0.944 175.084 175.900 0.213 0.000 1.036 133 Y CA -1.044 57.167 58.100 0.185 0.000 1.042 133 Y CB 1.453 39.980 38.460 0.111 0.000 1.289 133 Y HN 0.623 nan 8.280 nan 0.000 0.471 134 H N 1.737 120.911 119.070 0.173 0.000 2.946 134 H HA 0.650 5.205 4.556 -0.002 0.000 0.365 134 H C -1.937 173.468 175.328 0.128 0.000 1.197 134 H CA -2.474 53.592 56.048 0.029 0.000 1.131 134 H CB 1.497 31.274 29.762 0.026 0.000 1.849 134 H HN 0.866 nan 8.280 nan 0.000 0.555 135 I N 2.013 122.586 120.570 0.006 0.000 2.354 135 I HA 0.357 4.526 4.170 -0.002 0.000 0.286 135 I C -0.550 175.350 176.117 -0.361 0.000 1.007 135 I CA -0.342 60.864 61.300 -0.156 0.000 1.167 135 I CB 1.260 39.200 38.000 -0.100 0.000 1.320 135 I HN 0.460 nan 8.210 nan 0.000 0.458 136 Q N 5.552 125.038 119.800 -0.523 0.000 2.391 136 Q HA 0.373 4.712 4.340 -0.002 0.000 0.279 136 Q C -1.962 173.798 176.000 -0.400 0.000 1.028 136 Q CA -0.600 54.918 55.803 -0.474 0.000 0.836 136 Q CB 1.429 29.771 28.738 -0.660 0.000 1.414 136 Q HN 0.393 nan 8.270 nan 0.000 0.397 137 W N 3.339 124.594 121.300 -0.075 0.000 2.223 137 W HA 0.308 4.967 4.660 -0.002 0.000 0.334 137 W C 0.339 176.862 176.519 0.007 0.000 1.334 137 W CA 0.101 57.433 57.345 -0.021 0.000 1.246 137 W CB 0.602 30.135 29.460 0.122 0.000 1.184 137 W HN 0.207 nan 8.180 nan 0.000 0.563 138 K N 3.127 123.482 120.400 -0.075 0.000 2.221 138 K HA 0.552 4.871 4.320 -0.002 0.000 0.243 138 K C -1.555 174.912 176.600 -0.222 0.000 0.968 138 K CA -1.240 54.926 56.287 -0.203 0.000 0.846 138 K CB 2.234 34.318 32.500 -0.694 0.000 1.141 138 K HN 0.376 nan 8.250 nan 0.000 0.434 139 F N 1.275 121.097 119.950 -0.214 0.000 2.507 139 F HA 0.391 4.917 4.527 -0.002 0.000 0.328 139 F C -0.551 175.269 175.800 0.034 0.000 1.136 139 F CA -0.673 57.172 58.000 -0.257 0.000 0.930 139 F CB 1.406 39.978 39.000 -0.714 0.000 1.166 139 F HN 0.295 nan 8.300 nan 0.000 0.436 140 R N 3.666 124.118 120.500 -0.081 0.000 2.439 140 R HA 0.176 4.515 4.340 -0.002 0.000 0.310 140 R C -1.169 175.044 176.300 -0.145 0.000 0.955 140 R CA -0.849 55.321 56.100 0.117 0.000 0.853 140 R CB 1.338 31.815 30.300 0.296 0.000 1.171 140 R HN 0.476 nan 8.270 nan 0.000 0.449 141 D N 3.418 123.904 120.400 0.144 0.000 2.688 141 D HA -0.019 4.620 4.640 -0.002 0.000 0.228 141 D C -0.279 176.057 176.300 0.060 0.000 1.116 141 D CA 0.117 54.228 54.000 0.185 0.000 1.023 141 D CB 0.266 41.269 40.800 0.339 0.000 1.100 141 D HN 0.303 nan 8.370 nan 0.000 0.487 142 E N 1.024 121.206 120.200 -0.030 0.000 2.708 142 E HA -0.182 4.167 4.350 -0.002 0.000 0.260 142 E C 1.136 177.726 176.600 -0.017 0.000 0.937 142 E CA 0.299 56.680 56.400 -0.032 0.000 0.953 142 E CB 0.776 30.430 29.700 -0.077 0.000 0.915 142 E HN 0.541 nan 8.360 nan 0.000 0.487 143 Q N 3.486 123.278 119.800 -0.013 0.000 2.045 143 Q HA -0.202 4.137 4.340 -0.002 0.000 0.206 143 Q C -0.062 175.921 176.000 -0.028 0.000 0.991 143 Q CA 1.648 57.443 55.803 -0.013 0.000 0.851 143 Q CB 0.270 28.999 28.738 -0.014 0.000 0.911 143 Q HN 0.299 nan 8.270 nan 0.000 0.418 144 R N 0.992 121.463 120.500 -0.049 0.000 2.412 144 R HA 0.404 4.742 4.340 -0.002 0.000 0.304 144 R C -2.580 173.657 176.300 -0.105 0.000 1.066 144 R CA -1.941 54.114 56.100 -0.074 0.000 0.923 144 R CB 1.757 32.008 30.300 -0.082 0.000 1.156 144 R HN 0.168 nan 8.270 nan 0.000 0.513 145 P HA 0.141 nan 4.420 nan 0.000 0.268 145 P C -0.763 176.431 177.300 -0.176 0.000 1.204 145 P CA -0.302 62.730 63.100 -0.113 0.000 0.768 145 P CB 0.783 32.434 31.700 -0.083 0.000 0.842 146 R N 2.017 122.374 120.500 -0.239 0.000 2.710 146 R HA 0.504 4.842 4.340 -0.002 0.000 0.270 146 R C -0.832 175.244 176.300 -0.373 0.000 1.021 146 R CA -0.651 55.153 56.100 -0.494 0.000 0.889 146 R CB 0.707 30.447 30.300 -0.933 0.000 1.243 146 R HN 0.273 nan 8.270 nan 0.000 0.464 147 F N 0.843 120.737 119.950 -0.093 0.000 3.080 147 F HA -0.216 4.310 4.527 -0.002 0.000 0.292 147 F C 0.887 176.477 175.800 -0.351 0.000 0.891 147 F CA 1.357 59.270 58.000 -0.146 0.000 1.086 147 F CB -2.194 36.756 39.000 -0.083 0.000 1.095 147 F HN 1.019 nan 8.300 nan 0.000 0.633 148 G N 0.084 108.551 108.800 -0.556 0.000 2.622 148 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.307 148 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.307 148 G C 0.988 175.671 174.900 -0.363 0.000 1.226 148 G CA 1.490 46.120 45.100 -0.783 0.000 0.997 148 G HN 1.657 nan 8.290 nan 0.000 0.551 149 V N -0.599 119.091 119.914 -0.373 0.000 2.867 149 V HA 0.025 4.144 4.120 -0.002 0.000 0.260 149 V C 2.694 178.790 176.094 0.003 0.000 1.099 149 V CA 2.830 65.055 62.300 -0.124 0.000 1.122 149 V CB -0.511 31.320 31.823 0.012 0.000 0.708 149 V HN 0.604 nan 8.190 nan 0.000 0.490 150 M N 0.315 119.909 119.600 -0.010 0.000 2.200 150 M HA 0.075 4.554 4.480 -0.002 0.000 0.265 150 M C 1.648 177.937 176.300 -0.018 0.000 1.066 150 M CA 1.341 56.648 55.300 0.012 0.000 1.127 150 M CB -0.446 32.182 32.600 0.047 0.000 1.379 150 M HN 0.426 nan 8.290 nan 0.000 0.420 151 R N 1.047 121.545 120.500 -0.004 0.000 2.639 151 R HA 0.427 4.766 4.340 -0.002 0.000 0.273 151 R C -0.582 175.682 176.300 -0.059 0.000 1.732 151 R CA -0.217 55.840 56.100 -0.071 0.000 1.586 151 R CB 0.552 30.834 30.300 -0.029 0.000 1.263 151 R HN 0.202 nan 8.270 nan 0.000 0.615 152 G N 0.710 109.495 108.800 -0.025 0.000 2.552 152 G HA2 0.268 4.227 3.960 -0.002 0.000 0.318 152 G HA3 0.268 4.227 3.960 -0.002 0.000 0.318 152 G C 0.199 175.096 174.900 -0.004 0.000 1.240 152 G CA -0.580 44.566 45.100 0.076 0.000 1.002 152 G HN 0.435 nan 8.290 nan 0.000 0.493 153 R N -0.873 119.579 120.500 -0.080 0.000 2.074 153 R HA 0.126 4.465 4.340 -0.002 0.000 0.218 153 R C 0.661 176.675 176.300 -0.477 0.000 1.137 153 R CA 0.266 56.089 56.100 -0.462 0.000 0.998 153 R CB 0.140 29.986 30.300 -0.756 0.000 0.895 153 R HN 0.572 nan 8.270 nan 0.000 0.442 154 E N 1.290 121.409 120.200 -0.135 0.000 2.089 154 E HA 0.168 4.517 4.350 -0.002 0.000 0.284 154 E C -1.251 175.653 176.600 0.506 0.000 1.023 154 E CA -0.415 56.063 56.400 0.130 0.000 0.819 154 E CB 0.455 30.248 29.700 0.155 0.000 1.076 154 E HN 0.009 nan 8.360 nan 0.000 0.396 155 F N 2.436 122.643 119.950 0.429 0.000 2.626 155 F HA 0.556 5.082 4.527 -0.001 0.000 0.311 155 F C -1.872 174.066 175.800 0.230 0.000 1.088 155 F CA -1.557 56.710 58.000 0.445 0.000 0.949 155 F CB 0.784 39.911 39.000 0.212 0.000 1.322 155 F HN 0.209 nan 8.300 nan 0.000 0.461 156 L N 3.728 124.904 121.223 -0.078 0.000 2.282 156 L HA 0.627 4.965 4.340 -0.002 0.000 0.288 156 L C -0.927 175.810 176.870 -0.221 0.000 1.033 156 L CA -0.577 53.876 54.840 -0.646 0.000 0.807 156 L CB 1.417 42.750 42.059 -1.210 0.000 1.209 156 L HN 0.899 nan 8.230 nan 0.000 0.423 157 M N 4.645 124.096 119.600 -0.248 0.000 2.457 157 M HA 0.388 4.867 4.480 -0.002 0.000 0.300 157 M C -1.199 175.037 176.300 -0.107 0.000 1.141 157 M CA -0.868 54.399 55.300 -0.056 0.000 0.901 157 M CB 1.765 34.416 32.600 0.085 0.000 1.687 157 M HN 0.467 nan 8.290 nan 0.000 0.449 158 K N 4.183 124.554 120.400 -0.048 0.000 2.248 158 K HA 0.249 4.568 4.320 -0.002 0.000 0.281 158 K C -1.681 174.972 176.600 0.088 0.000 1.054 158 K CA -0.067 56.232 56.287 0.021 0.000 0.903 158 K CB 0.577 33.057 32.500 -0.033 0.000 1.077 158 K HN 0.772 nan 8.250 nan 0.000 0.474 159 D N 2.830 123.344 120.400 0.191 0.000 2.629 159 D HA 0.468 5.106 4.640 -0.002 0.000 0.250 159 D C -1.029 175.243 176.300 -0.046 0.000 1.126 159 D CA -0.695 53.344 54.000 0.065 0.000 0.852 159 D CB 1.685 42.562 40.800 0.129 0.000 1.335 159 D HN 0.399 nan 8.370 nan 0.000 0.518 160 A N 2.053 124.740 122.820 -0.222 0.000 2.356 160 A HA 0.722 5.041 4.320 -0.002 0.000 0.323 160 A C -1.687 175.687 177.584 -0.351 0.000 1.119 160 A CA -0.813 51.192 52.037 -0.054 0.000 0.790 160 A CB 1.196 20.296 19.000 0.166 0.000 1.273 160 A HN 0.526 nan 8.150 nan 0.000 0.452 161 Y N 0.580 121.051 120.300 0.285 0.000 2.354 161 Y HA 0.481 5.030 4.550 -0.002 0.000 0.330 161 Y C 0.461 176.371 175.900 0.017 0.000 1.011 161 Y CA -0.564 57.587 58.100 0.085 0.000 1.099 161 Y CB 2.262 40.727 38.460 0.009 0.000 1.179 161 Y HN 0.712 nan 8.280 nan 0.000 0.442 162 S N 2.115 117.848 115.700 0.056 0.000 2.565 162 S HA 0.807 5.276 4.470 -0.002 0.000 0.290 162 S C -1.109 173.274 174.600 -0.361 0.000 1.150 162 S CA -0.731 57.494 58.200 0.042 0.000 1.058 162 S CB 0.955 64.287 63.200 0.220 0.000 1.032 162 S HN 0.392 nan 8.310 nan 0.000 0.510 163 F N 0.663 120.651 119.950 0.063 0.000 2.477 163 F HA 0.552 5.078 4.527 -0.002 0.000 0.335 163 F C 0.412 176.257 175.800 0.076 0.000 1.130 163 F CA -0.643 57.327 58.000 -0.049 0.000 0.948 163 F CB 1.771 40.576 39.000 -0.325 0.000 1.154 163 F HN 0.550 nan 8.300 nan 0.000 0.439 164 D N 1.514 122.051 120.400 0.228 0.000 2.581 164 D HA 0.279 4.918 4.640 -0.002 0.000 0.232 164 D C 0.641 177.070 176.300 0.215 0.000 1.143 164 D CA -0.428 53.698 54.000 0.210 0.000 0.881 164 D CB 3.265 44.158 40.800 0.154 0.000 1.500 164 D HN 0.251 nan 8.370 nan 0.000 0.458 165 V N 0.402 120.422 119.914 0.176 0.000 2.343 165 V HA -0.152 3.967 4.120 -0.002 0.000 0.247 165 V C 0.673 176.786 176.094 0.032 0.000 1.051 165 V CA 1.775 64.164 62.300 0.148 0.000 1.036 165 V CB -0.667 31.229 31.823 0.121 0.000 0.654 165 V HN 0.656 nan 8.190 nan 0.000 0.451 166 D N -2.872 117.450 120.400 -0.130 0.000 2.759 166 D HA 0.129 4.768 4.640 -0.002 0.000 0.321 166 D C 0.773 176.769 176.300 -0.507 0.000 1.267 166 D CA -0.472 53.193 54.000 -0.558 0.000 0.933 166 D CB 0.850 41.458 40.800 -0.321 0.000 1.431 166 D HN -0.046 nan 8.370 nan 0.000 0.504 167 E N -0.433 119.420 120.200 -0.578 0.000 2.110 167 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 167 E C 1.869 178.346 176.600 -0.205 0.000 0.988 167 E CA 1.320 57.585 56.400 -0.224 0.000 0.804 167 E CB -0.216 29.401 29.700 -0.139 0.000 0.745 167 E HN 0.491 nan 8.360 nan 0.000 0.458 168 A N 0.775 123.495 122.820 -0.168 0.000 1.902 168 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 168 A C 2.419 179.961 177.584 -0.069 0.000 1.181 168 A CA 1.795 53.764 52.037 -0.113 0.000 0.623 168 A CB -1.157 17.791 19.000 -0.086 0.000 0.818 168 A HN 0.443 nan 8.150 nan 0.000 0.443 169 G N -0.757 108.014 108.800 -0.048 0.000 2.432 169 G HA2 0.044 4.003 3.960 -0.002 0.000 0.219 169 G HA3 0.044 4.003 3.960 -0.002 0.000 0.219 169 G C 1.657 176.578 174.900 0.035 0.000 1.135 169 G CA 1.321 46.428 45.100 0.011 0.000 0.767 169 G HN 0.793 nan 8.290 nan 0.000 0.550 170 A N 0.518 123.353 122.820 0.025 0.000 1.968 170 A HA 0.095 4.414 4.320 -0.002 0.000 0.217 170 A C 2.279 179.895 177.584 0.054 0.000 1.169 170 A CA 1.573 53.666 52.037 0.094 0.000 0.638 170 A CB -0.365 18.773 19.000 0.230 0.000 0.812 170 A HN 0.352 nan 8.150 nan 0.000 0.446 171 R N 0.042 120.498 120.500 -0.074 0.000 2.115 171 R HA -0.099 4.240 4.340 -0.002 0.000 0.230 171 R C 1.824 178.154 176.300 0.051 0.000 1.111 171 R CA 1.452 57.500 56.100 -0.087 0.000 0.976 171 R CB -0.167 30.024 30.300 -0.181 0.000 0.870 171 R HN 0.429 nan 8.270 nan 0.000 0.445 172 K N -0.046 120.378 120.400 0.039 0.000 2.025 172 K HA -0.050 4.269 4.320 -0.002 0.000 0.207 172 K C 2.140 178.789 176.600 0.082 0.000 1.049 172 K CA 1.637 57.957 56.287 0.055 0.000 0.933 172 K CB -0.142 32.382 32.500 0.040 0.000 0.714 172 K HN 0.100 nan 8.250 nan 0.000 0.438 173 S N 0.757 116.515 115.700 0.096 0.000 2.383 173 S HA -0.188 4.281 4.470 -0.002 0.000 0.229 173 S C 1.789 176.407 174.600 0.029 0.000 1.030 173 S CA 1.209 59.450 58.200 0.068 0.000 1.002 173 S CB -0.414 62.858 63.200 0.120 0.000 0.829 173 S HN 0.325 nan 8.310 nan 0.000 0.467 174 Y N 3.011 123.336 120.300 0.041 0.000 2.145 174 Y HA -0.180 4.369 4.550 -0.002 0.000 0.286 174 Y C 2.082 178.019 175.900 0.062 0.000 1.145 174 Y CA 1.630 59.798 58.100 0.113 0.000 1.148 174 Y CB -0.342 38.229 38.460 0.185 0.000 0.981 174 Y HN 0.206 nan 8.280 nan 0.000 0.507 175 N N 0.420 119.262 118.700 0.237 0.000 2.223 175 N HA -0.153 4.586 4.740 -0.002 0.000 0.185 175 N C 1.539 177.084 175.510 0.059 0.000 1.016 175 N CA 1.504 54.624 53.050 0.117 0.000 0.863 175 N CB -0.274 38.237 38.487 0.039 0.000 0.983 175 N HN 0.447 nan 8.380 nan 0.000 0.429 176 K N -0.057 120.362 120.400 0.031 0.000 2.148 176 K HA 0.076 4.395 4.320 -0.002 0.000 0.204 176 K C 1.754 178.317 176.600 -0.061 0.000 1.050 176 K CA 0.766 57.102 56.287 0.080 0.000 0.942 176 K CB 0.038 32.561 32.500 0.038 0.000 0.724 176 K HN 0.127 nan 8.250 nan 0.000 0.446 177 M N -0.478 118.929 119.600 -0.321 0.000 2.334 177 M HA -0.028 4.451 4.480 -0.002 0.000 0.266 177 M C 1.970 177.939 176.300 -0.552 0.000 1.082 177 M CA 1.088 56.020 55.300 -0.613 0.000 1.141 177 M CB -0.566 31.329 32.600 -1.175 0.000 1.380 177 M HN 0.093 nan 8.290 nan 0.000 0.440 178 F N 0.893 120.564 119.950 -0.465 0.000 2.095 178 F HA -0.241 4.285 4.527 -0.002 0.000 0.298 178 F C 2.196 177.920 175.800 -0.126 0.000 1.104 178 F CA 1.337 59.203 58.000 -0.223 0.000 1.232 178 F CB 0.120 39.023 39.000 -0.161 0.000 0.987 178 F HN -0.175 nan 8.300 nan 0.000 0.475 179 V N -0.051 119.983 119.914 0.200 0.000 2.379 179 V HA -0.233 3.886 4.120 -0.002 0.000 0.245 179 V C 2.597 178.745 176.094 0.089 0.000 1.044 179 V CA 1.502 63.873 62.300 0.120 0.000 1.036 179 V CB -1.094 30.764 31.823 0.058 0.000 0.664 179 V HN 0.458 nan 8.190 nan 0.000 0.453 180 A N -0.784 122.090 122.820 0.090 0.000 1.908 180 A HA -0.253 4.066 4.320 -0.002 0.000 0.218 180 A C 2.102 179.656 177.584 -0.050 0.000 1.181 180 A CA 2.046 54.089 52.037 0.009 0.000 0.627 180 A CB -0.729 18.202 19.000 -0.116 0.000 0.818 180 A HN 0.553 nan 8.150 nan 0.000 0.445 181 Y N -0.118 119.931 120.300 -0.418 0.000 2.200 181 Y HA -0.057 4.492 4.550 -0.002 0.000 0.290 181 Y C 2.238 177.861 175.900 -0.462 0.000 1.137 181 Y CA 0.682 58.372 58.100 -0.683 0.000 1.163 181 Y CB -0.862 36.888 38.460 -1.183 0.000 0.988 181 Y HN 0.197 nan 8.280 nan 0.000 0.518 182 L N -0.541 120.640 121.223 -0.071 0.000 2.012 182 L HA -0.267 4.072 4.340 -0.002 0.000 0.210 182 L C 2.589 179.435 176.870 -0.039 0.000 1.073 182 L CA 1.536 56.355 54.840 -0.036 0.000 0.748 182 L CB -0.569 41.363 42.059 -0.211 0.000 0.891 182 L HN 0.095 nan 8.230 nan 0.000 0.431 183 R N -0.580 119.883 120.500 -0.061 0.000 2.083 183 R HA -0.140 4.199 4.340 -0.002 0.000 0.237 183 R C 2.303 178.522 176.300 -0.136 0.000 1.137 183 R CA 1.947 58.015 56.100 -0.054 0.000 0.951 183 R CB -0.891 29.398 30.300 -0.018 0.000 0.851 183 R HN 0.384 nan 8.270 nan 0.000 0.434 184 T N 1.131 115.506 114.554 -0.299 0.000 2.607 184 T HA -0.171 4.178 4.350 -0.002 0.000 0.267 184 T C 1.581 176.005 174.700 -0.461 0.000 1.049 184 T CA 1.798 63.594 62.100 -0.506 0.000 1.162 184 T CB -0.338 67.981 68.868 -0.915 0.000 0.863 184 T HN 0.122 nan 8.240 nan 0.000 0.424 185 F N 1.386 121.249 119.950 -0.145 0.000 2.293 185 F HA 0.287 4.813 4.527 -0.001 0.000 0.297 185 F C 2.602 178.389 175.800 -0.020 0.000 1.089 185 F CA 0.108 58.055 58.000 -0.088 0.000 1.377 185 F CB -1.103 37.851 39.000 -0.078 0.000 1.051 185 F HN 0.121 nan 8.300 nan 0.000 0.511 186 A N 0.717 123.625 122.820 0.147 0.000 1.908 186 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 186 A C 2.278 179.905 177.584 0.073 0.000 1.181 186 A CA 1.580 53.686 52.037 0.115 0.000 0.627 186 A CB -0.761 18.302 19.000 0.104 0.000 0.818 186 A HN 0.314 nan 8.150 nan 0.000 0.445 187 R N -1.169 119.344 120.500 0.022 0.000 2.303 187 R HA 0.005 4.344 4.340 -0.002 0.000 0.225 187 R C 1.326 177.639 176.300 0.022 0.000 1.114 187 R CA 1.270 57.373 56.100 0.005 0.000 1.007 187 R CB -0.286 29.989 30.300 -0.041 0.000 0.861 187 R HN 0.578 nan 8.270 nan 0.000 0.471 188 M N -1.194 118.436 119.600 0.050 0.000 2.371 188 M HA 0.187 4.666 4.480 -0.002 0.000 0.246 188 M C 0.660 177.026 176.300 0.110 0.000 1.103 188 M CA 0.272 55.619 55.300 0.079 0.000 1.010 188 M CB 1.363 34.024 32.600 0.102 0.000 1.457 188 M HN 0.311 nan 8.290 nan 0.000 0.486 189 G N 1.923 110.784 108.800 0.102 0.000 2.149 189 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.235 189 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.235 189 G C -0.305 174.656 174.900 0.102 0.000 1.018 189 G CA -0.209 44.950 45.100 0.098 0.000 0.728 189 G HN 0.392 nan 8.290 nan 0.000 0.508 190 L N -0.884 120.413 121.223 0.123 0.000 2.333 190 L HA 0.618 4.957 4.340 -0.002 0.000 0.269 190 L C 0.417 177.364 176.870 0.129 0.000 1.010 190 L CA -1.022 53.886 54.840 0.114 0.000 0.818 190 L CB 1.941 44.071 42.059 0.119 0.000 1.306 190 L HN -0.005 nan 8.230 nan 0.000 0.430 191 K N 2.126 122.587 120.400 0.102 0.000 2.357 191 K HA 0.480 4.799 4.320 -0.002 0.000 0.251 191 K C -0.595 176.058 176.600 0.089 0.000 1.069 191 K CA -0.266 56.098 56.287 0.128 0.000 0.994 191 K CB 1.283 33.854 32.500 0.119 0.000 1.411 191 K HN 0.612 nan 8.250 nan 0.000 0.450 192 A N 4.379 127.254 122.820 0.092 0.000 2.366 192 A HA 0.335 4.653 4.320 -0.002 0.000 0.322 192 A C -0.220 177.432 177.584 0.114 0.000 1.397 192 A CA -0.672 51.367 52.037 0.003 0.000 0.984 192 A CB -0.259 18.564 19.000 -0.296 0.000 1.149 192 A HN 0.632 nan 8.150 nan 0.000 0.540 193 I N 4.675 125.282 120.570 0.061 0.000 2.529 193 I HA 0.222 4.391 4.170 -0.002 0.000 0.284 193 I C -1.776 174.205 176.117 -0.226 0.000 1.082 193 I CA -1.643 59.689 61.300 0.053 0.000 1.406 193 I CB 0.887 38.944 38.000 0.095 0.000 1.405 193 I HN 0.426 nan 8.210 nan 0.000 0.548 194 P HA 0.155 nan 4.420 nan 0.000 0.277 194 P C -1.054 176.083 177.300 -0.271 0.000 1.354 194 P CA -0.036 62.468 63.100 -0.995 0.000 0.891 194 P CB 0.307 31.141 31.700 -1.443 0.000 1.058 195 M N 3.287 122.797 119.600 -0.150 0.000 2.180 195 M HA 0.362 4.841 4.480 -0.002 0.000 0.350 195 M C 0.824 177.163 176.300 0.066 0.000 1.125 195 M CA -0.727 54.573 55.300 0.001 0.000 1.031 195 M CB 1.542 34.127 32.600 -0.025 0.000 1.623 195 M HN 0.183 nan 8.290 nan 0.000 0.451 196 R N 1.638 122.184 120.500 0.077 0.000 2.481 196 R HA 0.175 4.514 4.340 -0.002 0.000 0.291 196 R C -0.131 176.136 176.300 -0.055 0.000 0.934 196 R CA 0.276 56.328 56.100 -0.080 0.000 1.116 196 R CB 0.054 30.299 30.300 -0.093 0.000 0.895 196 R HN 0.833 nan 8.270 nan 0.000 0.410 197 A N 2.800 125.587 122.820 -0.055 0.000 2.387 197 A HA 0.306 4.625 4.320 -0.002 0.000 0.298 197 A C -0.739 176.873 177.584 0.047 0.000 1.165 197 A CA -0.795 51.254 52.037 0.019 0.000 0.814 197 A CB 0.987 20.024 19.000 0.062 0.000 1.357 197 A HN 0.697 nan 8.150 nan 0.000 0.443 198 E N 0.572 120.809 120.200 0.063 0.000 2.558 198 E HA 0.249 4.598 4.350 -0.002 0.000 0.255 198 E C 0.607 177.313 176.600 0.177 0.000 0.968 198 E CA 0.935 57.383 56.400 0.081 0.000 0.939 198 E CB 0.253 29.980 29.700 0.045 0.000 0.921 198 E HN 0.715 nan 8.360 nan 0.000 0.477 199 T N 1.147 115.815 114.554 0.190 0.000 2.893 199 T HA 0.679 5.028 4.350 -0.002 0.000 0.279 199 T C 0.848 175.725 174.700 0.295 0.000 0.991 199 T CA -0.561 61.730 62.100 0.317 0.000 0.950 199 T CB 1.367 70.330 68.868 0.158 0.000 1.223 199 T HN 0.436 nan 8.240 nan 0.000 0.585 200 G N -0.023 108.980 108.800 0.338 0.000 2.516 200 G HA2 0.428 4.387 3.960 -0.002 0.000 0.276 200 G HA3 0.428 4.387 3.960 -0.002 0.000 0.276 200 G C -1.460 173.513 174.900 0.121 0.000 1.390 200 G CA -1.178 44.065 45.100 0.238 0.000 1.050 200 G HN 0.581 nan 8.290 nan 0.000 0.519 201 P HA -0.068 nan 4.420 nan 0.000 0.216 201 P C 1.684 179.008 177.300 0.041 0.000 1.150 201 P CA 0.888 64.017 63.100 0.048 0.000 0.843 201 P CB 0.087 31.806 31.700 0.033 0.000 0.787 202 I N -2.067 118.529 120.570 0.044 0.000 3.176 202 I HA -0.007 4.162 4.170 -0.002 0.000 0.275 202 I C 1.550 177.689 176.117 0.036 0.000 1.298 202 I CA 0.510 61.832 61.300 0.037 0.000 1.445 202 I CB -1.147 36.876 38.000 0.039 0.000 1.075 202 I HN 0.055 nan 8.210 nan 0.000 0.482 203 G N 1.001 109.827 108.800 0.044 0.000 2.574 203 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.282 203 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.282 203 G C 0.429 175.338 174.900 0.015 0.000 1.257 203 G CA -0.229 44.892 45.100 0.034 0.000 0.956 203 G HN 1.081 nan 8.290 nan 0.000 0.560 204 G N -1.562 107.234 108.800 -0.007 0.000 2.500 204 G HA2 0.386 4.344 3.960 -0.002 0.000 0.209 204 G HA3 0.386 4.344 3.960 -0.002 0.000 0.209 204 G C 0.075 174.939 174.900 -0.060 0.000 1.283 204 G CA 0.904 45.980 45.100 -0.041 0.000 0.960 204 G HN 2.417 nan 8.290 nan 0.000 0.528 205 D N -0.760 119.577 120.400 -0.106 0.000 2.563 205 D HA 0.221 4.860 4.640 -0.002 0.000 0.237 205 D C 1.012 177.218 176.300 -0.157 0.000 1.282 205 D CA -0.091 53.848 54.000 -0.102 0.000 0.816 205 D CB -0.151 40.618 40.800 -0.051 0.000 1.066 205 D HN 0.485 nan 8.370 nan 0.000 0.501 206 L N 0.492 121.573 121.223 -0.238 0.000 3.047 206 L HA 0.370 4.709 4.340 -0.002 0.000 0.242 206 L C -0.134 176.710 176.870 -0.043 0.000 1.315 206 L CA -0.343 54.239 54.840 -0.430 0.000 1.042 206 L CB 0.519 42.129 42.059 -0.750 0.000 1.420 206 L HN -0.056 nan 8.230 nan 0.000 0.517 207 S N -0.229 115.502 115.700 0.052 0.000 2.736 207 S HA 0.543 5.012 4.470 -0.002 0.000 0.285 207 S C -1.172 173.430 174.600 0.002 0.000 1.163 207 S CA -0.381 57.984 58.200 0.276 0.000 1.025 207 S CB 0.668 64.113 63.200 0.409 0.000 1.030 207 S HN 0.477 nan 8.310 nan 0.000 0.486 208 H N 1.775 121.049 119.070 0.341 0.000 2.667 208 H HA 0.432 4.987 4.556 -0.002 0.000 0.353 208 H C -0.712 174.677 175.328 0.101 0.000 1.072 208 H CA -0.643 55.474 56.048 0.115 0.000 1.214 208 H CB 1.450 31.182 29.762 -0.049 0.000 1.600 208 H HN 0.493 nan 8.280 nan 0.000 0.527 209 E N 2.357 122.633 120.200 0.128 0.000 2.231 209 E HA 0.282 4.631 4.350 -0.002 0.000 0.277 209 E C -0.891 175.717 176.600 0.013 0.000 0.999 209 E CA -0.636 55.847 56.400 0.139 0.000 0.827 209 E CB 1.562 31.308 29.700 0.077 0.000 1.101 209 E HN 0.363 nan 8.360 nan 0.000 0.393 210 F N 3.306 123.246 119.950 -0.018 0.000 2.385 210 F HA 0.384 4.910 4.527 -0.001 0.000 0.360 210 F C 0.085 175.757 175.800 -0.214 0.000 1.122 210 F CA -0.548 57.378 58.000 -0.124 0.000 1.090 210 F CB 0.693 39.609 39.000 -0.139 0.000 1.150 210 F HN 0.142 nan 8.300 nan 0.000 0.472 211 I N 4.342 124.874 120.570 -0.062 0.000 2.509 211 I HA 0.353 4.522 4.170 -0.002 0.000 0.293 211 I C -0.881 175.181 176.117 -0.091 0.000 1.020 211 I CA -1.036 60.212 61.300 -0.086 0.000 1.088 211 I CB 2.122 40.086 38.000 -0.059 0.000 1.267 211 I HN 0.110 nan 8.210 nan 0.000 0.430 212 V N 6.534 126.384 119.914 -0.108 0.000 2.370 212 V HA 0.298 4.417 4.120 -0.002 0.000 0.279 212 V C 0.415 176.475 176.094 -0.057 0.000 1.029 212 V CA -0.587 61.665 62.300 -0.080 0.000 0.870 212 V CB 1.545 33.309 31.823 -0.097 0.000 0.984 212 V HN 0.459 nan 8.190 nan 0.000 0.451 213 L N 5.197 126.399 121.223 -0.035 0.000 2.499 213 L HA 0.483 4.822 4.340 -0.002 0.000 0.273 213 L C 0.504 177.349 176.870 -0.041 0.000 1.195 213 L CA 0.607 55.424 54.840 -0.038 0.000 0.882 213 L CB 0.258 42.304 42.059 -0.023 0.000 1.133 213 L HN 0.826 nan 8.230 nan 0.000 0.483 214 A N 2.901 125.687 122.820 -0.057 0.000 2.564 214 A HA 0.550 4.868 4.320 -0.002 0.000 0.291 214 A C -0.106 177.434 177.584 -0.073 0.000 1.102 214 A CA -0.595 51.406 52.037 -0.059 0.000 0.660 214 A CB 1.340 20.297 19.000 -0.071 0.000 1.283 214 A HN 0.599 nan 8.150 nan 0.000 0.430 215 E N 0.032 120.189 120.200 -0.073 0.000 2.460 215 E HA 0.034 4.383 4.350 -0.002 0.000 0.200 215 E C 1.034 177.566 176.600 -0.114 0.000 1.011 215 E CA 1.249 57.601 56.400 -0.080 0.000 0.912 215 E CB 0.252 29.917 29.700 -0.058 0.000 0.953 215 E HN 0.775 nan 8.360 nan 0.000 0.494 216 T N -0.992 113.476 114.554 -0.144 0.000 3.406 216 T HA 0.405 4.754 4.350 -0.002 0.000 0.244 216 T C 0.583 175.119 174.700 -0.275 0.000 0.949 216 T CA -0.252 61.700 62.100 -0.246 0.000 0.926 216 T CB -0.181 68.527 68.868 -0.266 0.000 1.089 216 T HN 0.005 nan 8.240 nan 0.000 0.604 217 G N -0.170 108.517 108.800 -0.188 0.000 2.513 217 G HA2 0.485 4.444 3.960 -0.002 0.000 0.317 217 G HA3 0.485 4.444 3.960 -0.002 0.000 0.317 217 G C 0.173 175.004 174.900 -0.115 0.000 1.277 217 G CA -0.770 44.240 45.100 -0.149 0.000 0.955 217 G HN 0.312 nan 8.290 nan 0.000 0.484 218 E N 0.590 120.738 120.200 -0.087 0.000 2.318 218 E HA 0.019 4.368 4.350 -0.002 0.000 0.193 218 E C 0.682 177.261 176.600 -0.036 0.000 0.998 218 E CA 0.255 56.629 56.400 -0.043 0.000 0.859 218 E CB 0.344 30.040 29.700 -0.006 0.000 0.812 218 E HN 0.387 nan 8.360 nan 0.000 0.492 219 S N 0.911 116.583 115.700 -0.047 0.000 2.528 219 S HA 0.356 4.825 4.470 -0.002 0.000 0.277 219 S C 0.218 174.778 174.600 -0.066 0.000 1.297 219 S CA -0.561 57.615 58.200 -0.041 0.000 1.052 219 S CB 1.501 64.678 63.200 -0.040 0.000 0.917 219 S HN 0.218 nan 8.310 nan 0.000 0.492 220 G N 1.377 110.142 108.800 -0.059 0.000 2.332 220 G HA2 0.572 4.530 3.960 -0.002 0.000 0.310 220 G HA3 0.572 4.530 3.960 -0.002 0.000 0.310 220 G C -0.405 174.388 174.900 -0.178 0.000 1.123 220 G CA -0.630 44.392 45.100 -0.130 0.000 0.873 220 G HN 0.836 nan 8.290 nan 0.000 0.460 221 V N 0.686 120.375 119.914 -0.375 0.000 2.876 221 V HA 0.811 4.930 4.120 -0.002 0.000 0.312 221 V C -1.614 174.083 176.094 -0.662 0.000 1.085 221 V CA -1.555 60.560 62.300 -0.308 0.000 0.945 221 V CB 1.577 33.316 31.823 -0.139 0.000 1.017 221 V HN 0.637 nan 8.190 nan 0.000 0.428 222 Y N 5.136 125.313 120.300 -0.206 0.000 2.326 222 Y HA 0.800 5.348 4.550 -0.003 0.000 0.329 222 Y C 0.171 176.119 175.900 0.080 0.000 0.973 222 Y CA -0.723 57.206 58.100 -0.285 0.000 1.162 222 Y CB 1.878 39.682 38.460 -1.092 0.000 1.147 222 Y HN 0.934 nan 8.280 nan 0.000 0.456 223 I N -1.172 119.583 120.570 0.308 0.000 2.934 223 I HA 0.657 4.826 4.170 -0.002 0.000 0.306 223 I C -1.152 175.200 176.117 0.391 0.000 1.110 223 I CA -1.091 60.426 61.300 0.361 0.000 1.019 223 I CB 2.441 40.547 38.000 0.178 0.000 1.227 223 I HN 0.349 nan 8.210 nan 0.000 0.434 224 D N 3.009 123.606 120.400 0.329 0.000 2.277 224 D HA 0.250 4.889 4.640 -0.002 0.000 0.249 224 D C 0.857 177.225 176.300 0.114 0.000 1.134 224 D CA -0.167 53.946 54.000 0.187 0.000 0.863 224 D CB 1.564 42.469 40.800 0.175 0.000 1.143 224 D HN 0.573 nan 8.370 nan 0.000 0.458 225 R N 2.521 123.062 120.500 0.070 0.000 2.200 225 R HA -0.142 4.197 4.340 -0.002 0.000 0.234 225 R C 0.643 176.958 176.300 0.025 0.000 1.127 225 R CA 0.912 57.038 56.100 0.044 0.000 0.989 225 R CB 0.142 30.456 30.300 0.025 0.000 0.869 225 R HN 0.493 nan 8.270 nan 0.000 0.459 226 D N 0.023 120.432 120.400 0.015 0.000 2.218 226 D HA -0.127 4.512 4.640 -0.002 0.000 0.204 226 D C 1.662 177.933 176.300 -0.049 0.000 0.976 226 D CA 0.574 54.563 54.000 -0.018 0.000 0.853 226 D CB -0.058 40.729 40.800 -0.023 0.000 0.939 226 D HN -0.050 nan 8.370 nan 0.000 0.481 227 V N 0.332 120.234 119.914 -0.020 0.000 2.568 227 V HA -0.195 3.924 4.120 -0.002 0.000 0.253 227 V C 1.936 178.014 176.094 -0.027 0.000 1.072 227 V CA 1.166 63.441 62.300 -0.042 0.000 1.084 227 V CB -0.249 31.613 31.823 0.066 0.000 0.676 227 V HN 0.265 nan 8.190 nan 0.000 0.469 228 L N 0.865 122.096 121.223 0.013 0.000 2.551 228 L HA -0.010 4.329 4.340 -0.002 0.000 0.228 228 L C 0.901 177.784 176.870 0.022 0.000 1.153 228 L CA 1.200 56.065 54.840 0.042 0.000 0.851 228 L CB -0.469 41.614 42.059 0.039 0.000 0.959 228 L HN 0.709 nan 8.230 nan 0.000 0.451 229 N N -1.558 117.119 118.700 -0.039 0.000 2.588 229 N HA 0.247 4.986 4.740 -0.002 0.000 0.298 229 N C -0.580 174.852 175.510 -0.129 0.000 1.718 229 N CA -0.318 52.705 53.050 -0.045 0.000 0.888 229 N CB 0.002 38.474 38.487 -0.025 0.000 1.389 229 N HN 0.011 nan 8.380 nan 0.000 0.491 230 L N 0.597 121.643 121.223 -0.295 0.000 2.418 230 L HA 0.543 4.882 4.340 -0.002 0.000 0.265 230 L C -1.736 175.041 176.870 -0.154 0.000 1.143 230 L CA -1.915 52.623 54.840 -0.504 0.000 0.809 230 L CB 0.551 41.758 42.059 -1.420 0.000 1.124 230 L HN 0.151 nan 8.230 nan 0.000 0.456 231 P HA 0.140 nan 4.420 nan 0.000 0.281 231 P C -0.832 176.719 177.300 0.419 0.000 1.252 231 P CA -0.266 62.932 63.100 0.162 0.000 0.778 231 P CB 1.316 33.073 31.700 0.094 0.000 0.895 232 V N 6.263 126.399 119.914 0.369 0.000 2.432 232 V HA 0.198 4.317 4.120 -0.002 0.000 0.275 232 V C -1.722 174.483 176.094 0.186 0.000 1.043 232 V CA -1.398 61.099 62.300 0.329 0.000 0.925 232 V CB 0.468 32.432 31.823 0.235 0.000 0.985 232 V HN 0.589 nan 8.190 nan 0.000 0.466 233 P HA 0.140 nan 4.420 nan 0.000 0.267 233 P C -0.666 176.660 177.300 0.044 0.000 1.200 233 P CA -0.208 62.932 63.100 0.067 0.000 0.772 233 P CB 0.363 32.069 31.700 0.010 0.000 0.855 234 D N -0.737 119.679 120.400 0.027 0.000 2.451 234 D HA 0.063 4.702 4.640 -0.002 0.000 0.259 234 D C 0.747 177.057 176.300 0.017 0.000 1.201 234 D CA -0.700 53.315 54.000 0.026 0.000 1.028 234 D CB 0.304 41.119 40.800 0.025 0.000 1.095 234 D HN 0.432 nan 8.370 nan 0.000 0.539 235 E N -0.779 119.437 120.200 0.026 0.000 2.396 235 E HA -0.221 4.128 4.350 -0.002 0.000 0.200 235 E C 0.418 177.043 176.600 0.041 0.000 1.023 235 E CA 1.008 57.431 56.400 0.039 0.000 0.857 235 E CB -0.744 28.976 29.700 0.032 0.000 0.775 235 E HN 0.459 nan 8.360 nan 0.000 0.525 236 N N 0.562 119.270 118.700 0.013 0.000 2.230 236 N HA 0.074 4.813 4.740 -0.002 0.000 0.202 236 N C -0.292 175.196 175.510 -0.036 0.000 1.119 236 N CA -0.259 52.793 53.050 0.004 0.000 0.851 236 N CB 1.273 39.762 38.487 0.003 0.000 0.990 236 N HN -0.017 nan 8.380 nan 0.000 0.497 237 V N 1.432 121.290 119.914 -0.093 0.000 2.694 237 V HA -0.086 4.033 4.120 -0.002 0.000 0.306 237 V C -0.173 175.766 176.094 -0.259 0.000 1.054 237 V CA 0.307 62.479 62.300 -0.213 0.000 1.161 237 V CB 0.744 32.354 31.823 -0.355 0.000 0.916 237 V HN 0.171 nan 8.190 nan 0.000 0.490 238 D N 5.671 125.952 120.400 -0.198 0.000 2.441 238 D HA 0.180 4.819 4.640 -0.002 0.000 0.221 238 D C 0.357 176.578 176.300 -0.132 0.000 1.156 238 D CA 0.057 53.992 54.000 -0.108 0.000 0.896 238 D CB 0.323 41.096 40.800 -0.046 0.000 1.028 238 D HN 0.616 nan 8.370 nan 0.000 0.509 239 Y N 1.274 121.566 120.300 -0.014 0.000 2.497 239 Y HA -0.053 4.496 4.550 -0.002 0.000 0.292 239 Y C 1.620 177.513 175.900 -0.013 0.000 1.137 239 Y CA 0.622 58.710 58.100 -0.020 0.000 1.285 239 Y CB 0.256 38.699 38.460 -0.028 0.000 0.991 239 Y HN 0.409 nan 8.280 nan 0.000 0.556 240 D N -0.633 119.843 120.400 0.128 0.000 2.349 240 D HA 0.063 4.702 4.640 -0.002 0.000 0.224 240 D C 1.277 177.601 176.300 0.041 0.000 1.029 240 D CA 0.514 54.560 54.000 0.076 0.000 0.879 240 D CB 0.071 40.908 40.800 0.061 0.000 0.906 240 D HN 0.348 nan 8.370 nan 0.000 0.528 241 G N -0.115 108.696 108.800 0.019 0.000 2.857 241 G HA2 0.169 4.128 3.960 -0.002 0.000 0.217 241 G HA3 0.169 4.128 3.960 -0.002 0.000 0.217 241 G C -0.831 174.063 174.900 -0.009 0.000 1.357 241 G CA -0.374 44.725 45.100 -0.001 0.000 1.033 241 G HN -0.115 nan 8.290 nan 0.000 0.571 242 D N -0.220 120.168 120.400 -0.019 0.000 2.325 242 D HA 0.266 4.905 4.640 -0.002 0.000 0.251 242 D C 1.008 177.283 176.300 -0.041 0.000 1.196 242 D CA -0.110 53.876 54.000 -0.024 0.000 0.866 242 D CB 0.826 41.613 40.800 -0.021 0.000 1.101 242 D HN 0.110 nan 8.370 nan 0.000 0.476 243 L N 2.861 124.057 121.223 -0.045 0.000 2.640 243 L HA 0.053 4.392 4.340 -0.002 0.000 0.230 243 L C 1.999 178.825 176.870 -0.075 0.000 1.123 243 L CA -0.020 54.779 54.840 -0.068 0.000 0.900 243 L CB 0.100 42.116 42.059 -0.073 0.000 1.146 243 L HN 0.392 nan 8.230 nan 0.000 0.484 244 T N 1.236 115.754 114.554 -0.061 0.000 2.737 244 T HA -0.112 4.237 4.350 -0.002 0.000 0.269 244 T C -0.529 174.138 174.700 -0.054 0.000 1.040 244 T CA 1.674 63.735 62.100 -0.065 0.000 1.142 244 T CB -0.829 68.011 68.868 -0.047 0.000 0.861 244 T HN 0.309 nan 8.240 nan 0.000 0.456 245 P HA 0.099 nan 4.420 nan 0.000 0.220 245 P C 1.493 178.797 177.300 0.007 0.000 1.152 245 P CA 0.786 63.876 63.100 -0.016 0.000 0.812 245 P CB -0.162 31.531 31.700 -0.012 0.000 0.792 246 I N 0.028 120.600 120.570 0.004 0.000 2.142 246 I HA -0.212 3.957 4.170 -0.002 0.000 0.240 246 I C 2.504 178.680 176.117 0.098 0.000 1.078 246 I CA 1.236 62.578 61.300 0.070 0.000 1.343 246 I CB -0.735 37.280 38.000 0.025 0.000 1.046 246 I HN -0.189 nan 8.210 nan 0.000 0.405 247 I N 0.891 121.392 120.570 -0.115 0.000 2.118 247 I HA -0.332 3.836 4.170 -0.002 0.000 0.241 247 I C 2.490 178.543 176.117 -0.107 0.000 1.070 247 I CA 1.639 62.727 61.300 -0.352 0.000 1.327 247 I CB -1.612 36.068 38.000 -0.533 0.000 1.034 247 I HN 0.357 nan 8.210 nan 0.000 0.405 248 K N 1.358 121.724 120.400 -0.057 0.000 2.218 248 K HA -0.256 4.063 4.320 -0.002 0.000 0.205 248 K C 2.049 178.669 176.600 0.033 0.000 1.046 248 K CA 1.675 57.957 56.287 -0.008 0.000 0.933 248 K CB -0.171 32.320 32.500 -0.016 0.000 0.728 248 K HN 0.463 nan 8.250 nan 0.000 0.454 249 Q N -1.056 118.781 119.800 0.063 0.000 2.119 249 Q HA -0.147 4.192 4.340 -0.002 0.000 0.201 249 Q C 1.434 177.410 176.000 -0.039 0.000 0.972 249 Q CA 1.717 57.522 55.803 0.003 0.000 0.847 249 Q CB -0.095 28.642 28.738 -0.002 0.000 0.903 249 Q HN 0.403 nan 8.270 nan 0.000 0.433 250 W N -0.676 120.631 121.300 0.013 0.000 2.737 250 W HA 0.035 4.694 4.660 -0.001 0.000 0.262 250 W C 2.187 178.756 176.519 0.082 0.000 1.282 250 W CA 1.291 58.683 57.345 0.077 0.000 1.386 250 W CB 0.125 29.695 29.460 0.182 0.000 1.099 250 W HN 0.246 nan 8.180 nan 0.000 0.621 251 T N -3.698 110.996 114.554 0.233 0.000 3.044 251 T HA -0.020 4.329 4.350 -0.002 0.000 0.250 251 T C 1.804 176.577 174.700 0.122 0.000 1.081 251 T CA 0.790 62.998 62.100 0.181 0.000 1.040 251 T CB -0.525 68.433 68.868 0.149 0.000 0.962 251 T HN 0.028 nan 8.240 nan 0.000 0.506 252 S N 1.118 116.868 115.700 0.084 0.000 2.469 252 S HA 0.069 4.537 4.470 -0.002 0.000 0.238 252 S C 0.613 175.257 174.600 0.074 0.000 0.998 252 S CA -0.100 58.135 58.200 0.058 0.000 0.957 252 S CB -0.771 62.441 63.200 0.020 0.000 0.764 252 S HN 0.425 nan 8.310 nan 0.000 0.514 253 V N 1.238 121.205 119.914 0.088 0.000 2.459 253 V HA 0.387 4.506 4.120 -0.002 0.000 0.295 253 V C -0.433 175.772 176.094 0.186 0.000 1.029 253 V CA -1.335 61.035 62.300 0.116 0.000 0.874 253 V CB 0.715 32.571 31.823 0.054 0.000 0.985 253 V HN 0.379 nan 8.190 nan 0.000 0.438 254 Y N 3.532 123.906 120.300 0.123 0.000 2.650 254 Y HA 0.406 4.956 4.550 -0.000 0.000 0.331 254 Y C 0.433 176.436 175.900 0.171 0.000 1.165 254 Y CA 0.571 58.771 58.100 0.167 0.000 1.473 254 Y CB 0.260 38.855 38.460 0.225 0.000 1.224 254 Y HN 0.863 nan 8.280 nan 0.000 0.533 255 A N 5.243 127.961 122.820 -0.171 0.000 2.466 255 A HA 0.828 5.147 4.320 -0.002 0.000 0.284 255 A C -1.541 175.895 177.584 -0.247 0.000 1.049 255 A CA -0.028 51.968 52.037 -0.069 0.000 0.760 255 A CB 0.510 19.541 19.000 0.051 0.000 1.274 255 A HN 1.115 nan 8.150 nan 0.000 0.412 256 A N 1.685 124.392 122.820 -0.190 0.000 2.486 256 A HA 0.887 5.206 4.320 -0.002 0.000 0.300 256 A C 0.126 177.739 177.584 0.048 0.000 1.048 256 A CA 0.077 52.041 52.037 -0.121 0.000 0.696 256 A CB 0.920 19.798 19.000 -0.204 0.000 1.278 256 A HN 1.916 nan 8.150 nan 0.000 0.405 257 T N -0.798 113.784 114.554 0.048 0.000 2.868 257 T HA 0.298 4.647 4.350 -0.002 0.000 0.292 257 T C 1.122 175.923 174.700 0.168 0.000 1.028 257 T CA 0.441 62.587 62.100 0.077 0.000 1.059 257 T CB 0.674 69.568 68.868 0.043 0.000 0.991 257 T HN 0.882 nan 8.240 nan 0.000 0.531 258 E N 1.005 121.322 120.200 0.195 0.000 2.114 258 E HA -0.307 4.042 4.350 -0.002 0.000 0.199 258 E C 1.008 177.706 176.600 0.164 0.000 1.008 258 E CA 1.878 58.444 56.400 0.275 0.000 0.810 258 E CB -0.543 29.278 29.700 0.202 0.000 0.739 258 E HN 0.709 nan 8.360 nan 0.000 0.456 259 D N 0.716 121.177 120.400 0.101 0.000 2.311 259 D HA -0.110 4.529 4.640 -0.002 0.000 0.212 259 D C 1.853 178.186 176.300 0.054 0.000 0.972 259 D CA 1.847 55.885 54.000 0.064 0.000 0.887 259 D CB 0.426 41.253 40.800 0.045 0.000 0.915 259 D HN 0.450 nan 8.370 nan 0.000 0.497 260 V N -2.795 117.159 119.914 0.066 0.000 3.382 260 V HA 0.179 4.298 4.120 -0.002 0.000 0.296 260 V C 0.368 176.493 176.094 0.051 0.000 1.529 260 V CA -0.621 61.703 62.300 0.040 0.000 1.048 260 V CB -0.573 31.261 31.823 0.019 0.000 0.878 260 V HN -0.066 nan 8.190 nan 0.000 0.442 261 H N 2.279 121.325 119.070 -0.040 0.000 3.001 261 H HA 0.507 5.062 4.556 -0.003 0.000 0.334 261 H C -0.427 174.836 175.328 -0.108 0.000 1.034 261 H CA 1.244 57.235 56.048 -0.095 0.000 1.420 261 H CB 0.881 30.423 29.762 -0.367 0.000 1.405 261 H HN 0.501 nan 8.280 nan 0.000 0.593 262 E N 5.522 125.418 120.200 -0.506 0.000 2.302 262 E HA 0.255 4.604 4.350 -0.002 0.000 0.263 262 E C -2.075 174.236 176.600 -0.482 0.000 0.897 262 E CA -2.241 53.892 56.400 -0.445 0.000 0.809 262 E CB 1.601 31.217 29.700 -0.141 0.000 1.270 262 E HN 0.480 nan 8.360 nan 0.000 0.410 263 P HA -0.259 nan 4.420 nan 0.000 0.217 263 P C 0.871 178.132 177.300 -0.065 0.000 1.151 263 P CA 1.880 64.843 63.100 -0.228 0.000 0.849 263 P CB 0.327 31.940 31.700 -0.145 0.000 0.787 264 A N -0.423 122.354 122.820 -0.071 0.000 1.908 264 A HA -0.258 4.061 4.320 -0.002 0.000 0.218 264 A C 2.406 179.984 177.584 -0.011 0.000 1.181 264 A CA 1.811 53.830 52.037 -0.031 0.000 0.627 264 A CB -1.115 17.869 19.000 -0.027 0.000 0.818 264 A HN 0.057 nan 8.150 nan 0.000 0.445 265 R N -2.470 118.034 120.500 0.006 0.000 2.090 265 R HA -0.113 4.226 4.340 -0.002 0.000 0.228 265 R C 2.062 178.356 176.300 -0.009 0.000 1.110 265 R CA 1.302 57.436 56.100 0.057 0.000 0.973 265 R CB -0.412 29.991 30.300 0.172 0.000 0.869 265 R HN 0.586 nan 8.270 nan 0.000 0.440 266 Y N 1.926 122.041 120.300 -0.309 0.000 2.030 266 Y HA -0.260 4.289 4.550 -0.001 0.000 0.274 266 Y C 1.845 177.587 175.900 -0.264 0.000 1.153 266 Y CA 2.150 59.940 58.100 -0.518 0.000 1.115 266 Y CB -0.470 37.826 38.460 -0.273 0.000 0.969 266 Y HN 0.086 nan 8.280 nan 0.000 0.488 267 E N -0.902 119.232 120.200 -0.111 0.000 2.106 267 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 267 E C 2.483 179.021 176.600 -0.103 0.000 0.984 267 E CA 1.323 57.631 56.400 -0.154 0.000 0.806 267 E CB -0.462 29.186 29.700 -0.088 0.000 0.750 267 E HN 0.320 nan 8.360 nan 0.000 0.458 268 S N 0.337 116.003 115.700 -0.057 0.000 2.419 268 S HA -0.225 4.244 4.470 -0.002 0.000 0.235 268 S C 1.474 176.059 174.600 -0.025 0.000 1.019 268 S CA 1.796 59.979 58.200 -0.029 0.000 0.982 268 S CB -0.074 63.124 63.200 -0.004 0.000 0.789 268 S HN 0.483 nan 8.310 nan 0.000 0.490 269 E N -1.167 119.011 120.200 -0.035 0.000 2.665 269 E HA 0.269 4.618 4.350 -0.002 0.000 0.225 269 E C -0.485 176.097 176.600 -0.030 0.000 0.922 269 E CA -0.206 56.190 56.400 -0.007 0.000 1.242 269 E CB 0.591 30.326 29.700 0.058 0.000 1.197 269 E HN 0.269 nan 8.360 nan 0.000 0.581 270 V N 4.320 124.166 119.914 -0.114 0.000 2.328 270 V HA 0.335 4.454 4.120 -0.002 0.000 0.278 270 V C -2.258 173.730 176.094 -0.177 0.000 1.021 270 V CA -2.151 60.063 62.300 -0.143 0.000 0.838 270 V CB 1.012 32.691 31.823 -0.240 0.000 0.999 270 V HN 0.103 nan 8.190 nan 0.000 0.447 271 P HA 0.033 nan 4.420 nan 0.000 0.265 271 P C 0.912 178.140 177.300 -0.120 0.000 1.193 271 P CA 0.213 63.255 63.100 -0.096 0.000 0.765 271 P CB 1.057 32.722 31.700 -0.059 0.000 0.823 272 E N 2.568 122.699 120.200 -0.115 0.000 2.208 272 E HA -0.280 4.069 4.350 -0.002 0.000 0.202 272 E C 1.637 178.182 176.600 -0.091 0.000 1.014 272 E CA 1.984 58.313 56.400 -0.117 0.000 0.819 272 E CB -0.128 29.523 29.700 -0.081 0.000 0.735 272 E HN 0.560 nan 8.360 nan 0.000 0.469 273 A N 0.351 123.132 122.820 -0.065 0.000 2.072 273 A HA -0.060 4.259 4.320 -0.002 0.000 0.216 273 A C 1.552 179.114 177.584 -0.036 0.000 1.156 273 A CA 0.762 52.773 52.037 -0.043 0.000 0.701 273 A CB -0.081 18.900 19.000 -0.032 0.000 0.816 273 A HN 0.179 nan 8.150 nan 0.000 0.458 274 N N -0.212 118.460 118.700 -0.046 0.000 2.424 274 N HA 0.054 4.793 4.740 -0.002 0.000 0.178 274 N C 0.386 175.887 175.510 -0.015 0.000 1.060 274 N CA 0.149 53.184 53.050 -0.025 0.000 0.901 274 N CB -0.041 38.433 38.487 -0.022 0.000 0.979 274 N HN 0.369 nan 8.380 nan 0.000 0.451 275 R N 0.795 121.251 120.500 -0.074 0.000 2.489 275 R HA 0.199 4.538 4.340 -0.002 0.000 0.287 275 R C -0.805 175.541 176.300 0.076 0.000 1.053 275 R CA -0.055 56.002 56.100 -0.071 0.000 1.036 275 R CB 0.309 30.424 30.300 -0.308 0.000 0.966 275 R HN 0.039 nan 8.270 nan 0.000 0.432 276 L N 3.517 124.861 121.223 0.201 0.000 2.482 276 L HA 0.275 4.614 4.340 -0.002 0.000 0.269 276 L C -1.111 175.821 176.870 0.103 0.000 0.967 276 L CA -0.247 54.669 54.840 0.127 0.000 0.851 276 L CB 1.706 43.804 42.059 0.065 0.000 1.242 276 L HN 0.595 nan 8.230 nan 0.000 0.404 277 N N 3.443 122.154 118.700 0.018 0.000 2.426 277 N HA 0.545 5.284 4.740 -0.002 0.000 0.275 277 N C -0.943 174.435 175.510 -0.220 0.000 1.019 277 N CA 0.146 53.029 53.050 -0.279 0.000 0.941 277 N CB 1.200 39.537 38.487 -0.251 0.000 1.123 277 N HN 0.766 nan 8.380 nan 0.000 0.486 278 T N 1.261 115.644 114.554 -0.285 0.000 2.671 278 T HA 0.431 4.780 4.350 -0.002 0.000 0.300 278 T C -0.876 173.706 174.700 -0.196 0.000 1.238 278 T CA -0.622 61.370 62.100 -0.180 0.000 1.020 278 T CB 1.058 69.864 68.868 -0.104 0.000 1.503 278 T HN 0.443 nan 8.240 nan 0.000 0.497 279 R N -0.081 120.338 120.500 -0.134 0.000 2.603 279 R HA 0.890 5.229 4.340 -0.002 0.000 0.225 279 R C 0.446 176.685 176.300 -0.102 0.000 1.300 279 R CA -0.415 55.612 56.100 -0.121 0.000 1.075 279 R CB -0.100 30.138 30.300 -0.102 0.000 1.663 279 R HN 1.011 nan 8.270 nan 0.000 0.546 280 G N -0.381 108.362 108.800 -0.094 0.000 2.355 280 G HA2 0.390 4.349 3.960 -0.002 0.000 0.296 280 G HA3 0.390 4.349 3.960 -0.002 0.000 0.296 280 G C -1.713 173.136 174.900 -0.085 0.000 1.507 280 G CA -0.827 44.223 45.100 -0.084 0.000 0.823 280 G HN 0.209 nan 8.290 nan 0.000 0.569 281 I N 0.736 121.254 120.570 -0.086 0.000 2.354 281 I HA 0.357 4.526 4.170 -0.002 0.000 0.292 281 I C 0.444 176.507 176.117 -0.089 0.000 0.989 281 I CA -0.583 60.666 61.300 -0.086 0.000 1.188 281 I CB 2.024 39.972 38.000 -0.087 0.000 1.342 281 I HN 0.597 nan 8.210 nan 0.000 0.457 282 E N 5.625 125.783 120.200 -0.069 0.000 2.166 282 E HA 0.170 4.519 4.350 -0.002 0.000 0.279 282 E C 0.513 177.069 176.600 -0.073 0.000 1.095 282 E CA -0.210 56.158 56.400 -0.055 0.000 0.888 282 E CB 0.798 30.486 29.700 -0.020 0.000 1.041 282 E HN 0.616 nan 8.360 nan 0.000 0.414 283 V N 1.500 121.326 119.914 -0.147 0.000 3.565 283 V HA 0.476 4.595 4.120 -0.002 0.000 0.260 283 V C 0.662 176.710 176.094 -0.077 0.000 1.231 283 V CA 0.450 62.638 62.300 -0.188 0.000 1.100 283 V CB 0.421 32.004 31.823 -0.401 0.000 0.807 283 V HN 0.506 nan 8.190 nan 0.000 0.454 284 G N -0.267 108.531 108.800 -0.003 0.000 2.692 284 G HA2 0.625 4.584 3.960 -0.002 0.000 0.291 284 G HA3 0.625 4.584 3.960 -0.002 0.000 0.291 284 G C -1.954 173.138 174.900 0.320 0.000 1.423 284 G CA -0.582 44.628 45.100 0.182 0.000 0.843 284 G HN 0.333 nan 8.290 nan 0.000 0.486 285 Q N -0.469 119.562 119.800 0.386 0.000 2.345 285 Q HA 0.646 4.985 4.340 -0.002 0.000 0.275 285 Q C -1.167 175.062 176.000 0.380 0.000 1.063 285 Q CA -0.950 55.082 55.803 0.382 0.000 0.819 285 Q CB 2.441 31.320 28.738 0.235 0.000 1.356 285 Q HN 0.831 nan 8.270 nan 0.000 0.418 286 I N 0.015 120.793 120.570 0.347 0.000 2.530 286 I HA 0.798 4.967 4.170 -0.002 0.000 0.297 286 I C -1.529 174.859 176.117 0.451 0.000 1.011 286 I CA -0.970 60.466 61.300 0.228 0.000 1.107 286 I CB 1.800 39.742 38.000 -0.098 0.000 1.285 286 I HN 0.678 nan 8.210 nan 0.000 0.436 287 F N 6.089 126.137 119.950 0.163 0.000 2.651 287 F HA 0.372 4.898 4.527 -0.002 0.000 0.329 287 F C -1.577 174.312 175.800 0.149 0.000 1.186 287 F CA -0.744 57.410 58.000 0.257 0.000 1.046 287 F CB 1.520 40.628 39.000 0.179 0.000 1.296 287 F HN 0.594 nan 8.300 nan 0.000 0.497 288 Y N 7.790 127.834 120.300 -0.426 0.000 2.359 288 Y HA 0.347 4.896 4.550 -0.002 0.000 0.334 288 Y C -0.069 175.411 175.900 -0.701 0.000 1.058 288 Y CA -0.491 57.287 58.100 -0.537 0.000 1.244 288 Y CB 0.567 38.764 38.460 -0.438 0.000 1.187 288 Y HN 0.494 nan 8.280 nan 0.000 0.510 289 F N 3.250 122.702 119.950 -0.831 0.000 2.729 289 F HA 0.602 5.128 4.527 -0.002 0.000 0.315 289 F C 0.966 176.317 175.800 -0.748 0.000 1.102 289 F CA -0.609 57.026 58.000 -0.609 0.000 1.204 289 F CB -0.537 38.438 39.000 -0.042 0.000 1.052 289 F HN 0.764 nan 8.300 nan 0.000 0.551 290 G N 1.926 109.932 108.800 -1.323 0.000 2.596 290 G HA2 -0.398 3.561 3.960 -0.002 0.000 0.295 290 G HA3 -0.398 3.561 3.960 -0.002 0.000 0.295 290 G C 0.913 175.563 174.900 -0.416 0.000 1.240 290 G CA 1.196 45.759 45.100 -0.895 0.000 0.985 290 G HN 0.975 nan 8.290 nan 0.000 0.555 291 T N -0.827 113.486 114.554 -0.401 0.000 3.219 291 T HA 0.327 4.676 4.350 -0.002 0.000 0.249 291 T C 1.738 176.359 174.700 -0.131 0.000 1.099 291 T CA 1.290 63.248 62.100 -0.237 0.000 0.988 291 T CB 0.331 69.050 68.868 -0.249 0.000 0.999 291 T HN 0.804 nan 8.240 nan 0.000 0.550 292 K N 0.467 120.782 120.400 -0.142 0.000 2.077 292 K HA -0.241 4.077 4.320 -0.002 0.000 0.213 292 K C 1.107 177.397 176.600 -0.516 0.000 1.051 292 K CA 2.053 58.121 56.287 -0.364 0.000 0.929 292 K CB -0.264 31.917 32.500 -0.532 0.000 0.715 292 K HN 0.580 nan 8.250 nan 0.000 0.451 293 Y N -0.437 119.771 120.300 -0.154 0.000 2.479 293 Y HA 0.028 4.577 4.550 -0.002 0.000 0.283 293 Y C 2.597 178.458 175.900 -0.065 0.000 1.109 293 Y CA 0.648 58.649 58.100 -0.165 0.000 1.239 293 Y CB 0.069 38.357 38.460 -0.286 0.000 1.108 293 Y HN 0.176 nan 8.280 nan 0.000 0.548 294 S N -0.525 115.239 115.700 0.107 0.000 2.423 294 S HA -0.151 4.318 4.470 -0.002 0.000 0.231 294 S C 1.370 176.000 174.600 0.051 0.000 1.014 294 S CA 1.253 59.512 58.200 0.097 0.000 0.965 294 S CB -0.264 62.998 63.200 0.103 0.000 0.785 294 S HN 0.319 nan 8.310 nan 0.000 0.495 295 D N 2.636 123.036 120.400 -0.000 0.000 2.075 295 D HA -0.070 4.569 4.640 -0.002 0.000 0.196 295 D C 2.481 178.776 176.300 -0.009 0.000 0.985 295 D CA 1.969 55.961 54.000 -0.013 0.000 0.834 295 D CB -0.611 40.161 40.800 -0.046 0.000 0.987 295 D HN 0.612 nan 8.370 nan 0.000 0.452 296 S N -0.021 115.661 115.700 -0.031 0.000 2.419 296 S HA -0.097 4.372 4.470 -0.002 0.000 0.233 296 S C 1.833 176.436 174.600 0.005 0.000 1.016 296 S CA 0.866 59.054 58.200 -0.019 0.000 0.974 296 S CB -0.186 62.990 63.200 -0.039 0.000 0.786 296 S HN 0.231 nan 8.310 nan 0.000 0.492 297 M N 0.114 119.728 119.600 0.023 0.000 2.346 297 M HA 0.307 4.786 4.480 -0.002 0.000 0.280 297 M C -0.565 175.764 176.300 0.048 0.000 1.075 297 M CA -0.168 55.152 55.300 0.033 0.000 0.989 297 M CB 0.169 32.796 32.600 0.044 0.000 1.447 297 M HN 0.033 nan 8.290 nan 0.000 0.511 298 K N 1.129 121.558 120.400 0.049 0.000 3.451 298 K HA -0.172 4.146 4.320 -0.002 0.000 0.273 298 K C -0.220 176.435 176.600 0.092 0.000 0.944 298 K CA 0.430 56.752 56.287 0.059 0.000 0.734 298 K CB -1.692 30.831 32.500 0.038 0.000 1.437 298 K HN 0.457 nan 8.250 nan 0.000 0.454 299 A N 2.244 125.144 122.820 0.134 0.000 2.736 299 A HA 0.368 4.686 4.320 -0.002 0.000 0.335 299 A C -0.310 177.419 177.584 0.243 0.000 1.446 299 A CA -0.641 51.530 52.037 0.224 0.000 1.028 299 A CB 0.054 19.224 19.000 0.283 0.000 1.154 299 A HN 0.513 nan 8.150 nan 0.000 0.507 300 N N 0.032 118.854 118.700 0.204 0.000 2.430 300 N HA 0.627 5.366 4.740 -0.002 0.000 0.298 300 N C -0.496 175.144 175.510 0.218 0.000 1.130 300 N CA -0.789 52.377 53.050 0.193 0.000 0.894 300 N CB 2.470 41.032 38.487 0.125 0.000 1.209 300 N HN 0.434 nan 8.380 nan 0.000 0.503 301 V N -1.827 118.221 119.914 0.223 0.000 2.864 301 V HA 0.580 4.699 4.120 -0.002 0.000 0.314 301 V C -0.108 176.086 176.094 0.167 0.000 1.073 301 V CA -0.742 61.681 62.300 0.205 0.000 0.956 301 V CB 1.683 33.674 31.823 0.279 0.000 1.023 301 V HN 0.591 nan 8.190 nan 0.000 0.435 302 T N 3.849 118.495 114.554 0.154 0.000 2.769 302 T HA 0.487 4.836 4.350 -0.002 0.000 0.293 302 T C 0.683 175.503 174.700 0.200 0.000 0.931 302 T CA 0.720 62.907 62.100 0.145 0.000 1.139 302 T CB 0.393 69.337 68.868 0.127 0.000 0.881 302 T HN 1.288 nan 8.240 nan 0.000 0.532 303 G N 3.839 112.689 108.800 0.083 0.000 2.616 303 G HA2 0.340 4.298 3.960 -0.002 0.000 0.268 303 G HA3 0.340 4.298 3.960 -0.002 0.000 0.268 303 G C -1.566 173.127 174.900 -0.345 0.000 1.213 303 G CA -1.490 43.561 45.100 -0.081 0.000 0.926 303 G HN 0.369 nan 8.290 nan 0.000 0.523 304 P HA 0.015 nan 4.420 nan 0.000 0.226 304 P C 0.673 177.795 177.300 -0.297 0.000 1.153 304 P CA 0.857 63.453 63.100 -0.839 0.000 0.777 304 P CB 0.229 31.434 31.700 -0.824 0.000 0.794 305 D N -1.610 118.670 120.400 -0.200 0.000 2.336 305 D HA 0.127 4.765 4.640 -0.002 0.000 0.228 305 D C 1.502 177.772 176.300 -0.049 0.000 1.120 305 D CA 0.364 54.307 54.000 -0.095 0.000 0.839 305 D CB -0.777 39.979 40.800 -0.072 0.000 0.932 305 D HN 0.175 nan 8.370 nan 0.000 0.509 306 G N 0.276 109.052 108.800 -0.040 0.000 2.220 306 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.269 306 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.269 306 G C 0.663 175.571 174.900 0.013 0.000 0.977 306 G CA 0.713 45.816 45.100 0.005 0.000 0.634 306 G HN 0.529 nan 8.290 nan 0.000 0.539 307 T N 0.577 115.130 114.554 -0.001 0.000 2.856 307 T HA 0.430 4.779 4.350 -0.002 0.000 0.306 307 T C -0.339 174.383 174.700 0.036 0.000 1.062 307 T CA 0.541 62.649 62.100 0.013 0.000 1.083 307 T CB 0.576 69.445 68.868 0.001 0.000 0.984 307 T HN 0.192 nan 8.240 nan 0.000 0.542 308 D N 1.252 121.679 120.400 0.045 0.000 2.381 308 D HA 0.632 5.271 4.640 -0.002 0.000 0.235 308 D C -0.881 175.461 176.300 0.070 0.000 1.068 308 D CA -0.002 54.036 54.000 0.064 0.000 0.832 308 D CB 1.241 42.075 40.800 0.058 0.000 1.101 308 D HN 0.661 nan 8.370 nan 0.000 0.515 309 A N 3.291 126.167 122.820 0.094 0.000 2.475 309 A HA 0.763 5.082 4.320 -0.002 0.000 0.301 309 A C -2.742 174.926 177.584 0.139 0.000 1.059 309 A CA -1.654 50.446 52.037 0.106 0.000 0.710 309 A CB 1.433 20.497 19.000 0.106 0.000 1.288 309 A HN 0.305 nan 8.150 nan 0.000 0.408 310 P HA 0.322 nan 4.420 nan 0.000 0.268 310 P C -0.054 177.363 177.300 0.196 0.000 1.205 310 P CA -0.063 63.119 63.100 0.136 0.000 0.771 310 P CB 0.124 31.867 31.700 0.071 0.000 0.858 311 I N -0.058 120.638 120.570 0.210 0.000 3.060 311 I HA 0.155 4.323 4.170 -0.002 0.000 0.285 311 I C 0.208 176.442 176.117 0.195 0.000 1.190 311 I CA 0.254 61.704 61.300 0.249 0.000 1.363 311 I CB -0.063 38.059 38.000 0.202 0.000 1.396 311 I HN 0.342 nan 8.210 nan 0.000 0.607 312 H N 2.430 121.539 119.070 0.065 0.000 2.476 312 H HA 0.617 5.172 4.556 -0.002 0.000 0.328 312 H C -0.056 175.205 175.328 -0.111 0.000 1.073 312 H CA -0.544 55.513 56.048 0.014 0.000 1.229 312 H CB 1.675 31.514 29.762 0.128 0.000 1.432 312 H HN 0.961 nan 8.280 nan 0.000 0.477 313 G N 1.003 109.617 108.800 -0.310 0.000 2.537 313 G HA2 0.589 4.548 3.960 -0.002 0.000 0.308 313 G HA3 0.589 4.548 3.960 -0.002 0.000 0.308 313 G C -0.769 173.347 174.900 -1.308 0.000 1.237 313 G CA -0.773 43.890 45.100 -0.729 0.000 0.968 313 G HN 0.682 nan 8.290 nan 0.000 0.481 314 G N -0.829 107.327 108.800 -1.074 0.000 2.696 314 G HA2 0.648 4.607 3.960 -0.002 0.000 0.295 314 G HA3 0.648 4.607 3.960 -0.002 0.000 0.295 314 G C -0.584 173.837 174.900 -0.798 0.000 1.398 314 G CA 0.069 44.599 45.100 -0.951 0.000 0.920 314 G HN 1.302 nan 8.290 nan 0.000 0.492 315 S N -0.372 114.984 115.700 -0.573 0.000 2.532 315 S HA 0.830 5.299 4.470 -0.002 0.000 0.301 315 S C -1.426 172.641 174.600 -0.888 0.000 1.083 315 S CA -0.788 57.118 58.200 -0.489 0.000 1.025 315 S CB 1.508 64.819 63.200 0.185 0.000 1.056 315 S HN 0.601 nan 8.310 nan 0.000 0.494 316 Y N 0.073 120.330 120.300 -0.071 0.000 2.331 316 Y HA 0.666 5.215 4.550 -0.002 0.000 0.326 316 Y C 0.433 176.376 175.900 0.071 0.000 1.020 316 Y CA -0.889 57.206 58.100 -0.009 0.000 1.136 316 Y CB 2.005 40.369 38.460 -0.159 0.000 1.157 316 Y HN 1.047 nan 8.280 nan 0.000 0.444 317 G N 1.719 110.686 108.800 0.278 0.000 2.470 317 G HA2 0.612 4.571 3.960 -0.002 0.000 0.320 317 G HA3 0.612 4.571 3.960 -0.002 0.000 0.320 317 G C -1.656 173.340 174.900 0.160 0.000 1.245 317 G CA -0.849 44.367 45.100 0.193 0.000 0.935 317 G HN 0.426 nan 8.290 nan 0.000 0.476 318 V N 1.454 121.386 119.914 0.030 0.000 2.448 318 V HA 0.629 4.748 4.120 -0.002 0.000 0.295 318 V C 0.856 176.966 176.094 0.026 0.000 1.025 318 V CA -0.560 61.706 62.300 -0.057 0.000 0.859 318 V CB 1.881 33.526 31.823 -0.296 0.000 0.988 318 V HN 0.910 nan 8.190 nan 0.000 0.431 319 G N 3.415 112.256 108.800 0.069 0.000 2.741 319 G HA2 0.349 4.308 3.960 -0.002 0.000 0.301 319 G HA3 0.349 4.308 3.960 -0.002 0.000 0.301 319 G C 0.803 175.736 174.900 0.056 0.000 0.834 319 G CA -0.154 45.001 45.100 0.092 0.000 1.683 319 G HN 0.579 nan 8.290 nan 0.000 0.506 320 V N 2.405 122.316 119.914 -0.005 0.000 2.358 320 V HA -0.199 3.920 4.120 -0.002 0.000 0.246 320 V C 2.988 179.052 176.094 -0.051 0.000 1.047 320 V CA 2.495 64.749 62.300 -0.078 0.000 1.035 320 V CB -0.298 31.409 31.823 -0.194 0.000 0.658 320 V HN 0.774 nan 8.190 nan 0.000 0.452 321 S N 0.444 116.141 115.700 -0.006 0.000 2.414 321 S HA -0.175 4.294 4.470 -0.002 0.000 0.227 321 S C 2.064 176.807 174.600 0.239 0.000 1.022 321 S CA 1.052 59.328 58.200 0.127 0.000 0.958 321 S CB -0.482 62.903 63.200 0.309 0.000 0.797 321 S HN 0.550 nan 8.310 nan 0.000 0.493 322 R N 1.058 121.657 120.500 0.165 0.000 2.120 322 R HA 0.077 4.416 4.340 -0.002 0.000 0.234 322 R C 2.101 178.461 176.300 0.099 0.000 1.123 322 R CA 1.129 57.292 56.100 0.105 0.000 0.975 322 R CB -0.550 29.770 30.300 0.033 0.000 0.866 322 R HN 0.445 nan 8.270 nan 0.000 0.446 323 L N 0.614 121.897 121.223 0.099 0.000 2.187 323 L HA -0.203 4.136 4.340 -0.002 0.000 0.213 323 L C 1.953 178.917 176.870 0.157 0.000 1.100 323 L CA 0.782 55.686 54.840 0.107 0.000 0.765 323 L CB -0.157 41.968 42.059 0.109 0.000 0.904 323 L HN 0.228 nan 8.230 nan 0.000 0.437 324 L N -1.035 120.312 121.223 0.206 0.000 2.109 324 L HA -0.035 4.304 4.340 -0.002 0.000 0.207 324 L C 2.605 179.626 176.870 0.253 0.000 1.086 324 L CA 1.605 56.634 54.840 0.315 0.000 0.760 324 L CB -1.257 41.050 42.059 0.413 0.000 0.910 324 L HN 0.168 nan 8.230 nan 0.000 0.437 325 G N -0.518 108.380 108.800 0.164 0.000 2.459 325 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.217 325 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.217 325 G C 1.735 176.660 174.900 0.041 0.000 1.183 325 G CA 0.947 46.092 45.100 0.074 0.000 0.776 325 G HN 0.469 nan 8.290 nan 0.000 0.552 326 A N 0.490 123.336 122.820 0.044 0.000 1.933 326 A HA 0.070 4.389 4.320 -0.002 0.000 0.218 326 A C 2.425 180.036 177.584 0.046 0.000 1.175 326 A CA 1.317 53.365 52.037 0.017 0.000 0.628 326 A CB -0.344 18.652 19.000 -0.007 0.000 0.814 326 A HN 0.395 nan 8.150 nan 0.000 0.444 327 I N -0.214 120.420 120.570 0.106 0.000 2.163 327 I HA -0.284 3.885 4.170 -0.002 0.000 0.243 327 I C 2.237 178.391 176.117 0.061 0.000 1.085 327 I CA 1.540 62.923 61.300 0.139 0.000 1.347 327 I CB -0.324 37.851 38.000 0.291 0.000 1.044 327 I HN 0.301 nan 8.210 nan 0.000 0.408 328 I N 0.163 120.735 120.570 0.003 0.000 2.361 328 I HA -0.229 3.940 4.170 -0.002 0.000 0.251 328 I C 2.473 178.563 176.117 -0.046 0.000 1.133 328 I CA 0.978 62.207 61.300 -0.118 0.000 1.413 328 I CB -0.484 37.396 38.000 -0.201 0.000 1.073 328 I HN 0.229 nan 8.210 nan 0.000 0.424 329 E N 1.231 121.410 120.200 -0.035 0.000 2.058 329 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 329 E C 2.392 179.073 176.600 0.135 0.000 0.997 329 E CA 1.668 58.063 56.400 -0.009 0.000 0.801 329 E CB -0.394 29.282 29.700 -0.040 0.000 0.746 329 E HN 0.522 nan 8.360 nan 0.000 0.450 330 A N 0.190 123.057 122.820 0.078 0.000 2.015 330 A HA -0.105 4.213 4.320 -0.002 0.000 0.219 330 A C 1.312 178.926 177.584 0.050 0.000 1.163 330 A CA 0.878 52.950 52.037 0.059 0.000 0.646 330 A CB 0.046 19.071 19.000 0.040 0.000 0.806 330 A HN 0.289 nan 8.150 nan 0.000 0.448 331 C N 1.155 120.507 119.300 0.088 0.000 2.653 331 C HA 0.692 5.151 4.460 -0.002 0.000 0.291 331 C C -0.548 174.450 174.990 0.014 0.000 1.064 331 C CA -0.627 58.393 59.018 0.003 0.000 1.469 331 C CB -0.779 26.957 27.740 -0.005 0.000 1.861 331 C HN 0.705 nan 8.230 nan 0.000 0.434 332 H N 0.529 119.527 119.070 -0.119 0.000 2.917 332 H HA 0.731 5.286 4.556 -0.002 0.000 0.299 332 H C -1.868 173.406 175.328 -0.090 0.000 1.418 332 H CA -0.470 55.499 56.048 -0.131 0.000 1.138 332 H CB 1.160 30.840 29.762 -0.137 0.000 1.830 332 H HN 0.444 nan 8.280 nan 0.000 0.514 333 D N -0.665 119.692 120.400 -0.072 0.000 3.057 333 D HA 0.123 4.762 4.640 -0.002 0.000 0.328 333 D C -0.140 176.175 176.300 0.025 0.000 1.317 333 D CA -0.420 53.519 54.000 -0.102 0.000 0.973 333 D CB 0.150 40.891 40.800 -0.099 0.000 1.424 333 D HN 0.319 nan 8.370 nan 0.000 0.569 334 D N -1.336 119.064 120.400 -0.000 0.000 2.348 334 D HA 0.051 4.690 4.640 -0.002 0.000 0.216 334 D C 0.449 176.758 176.300 0.015 0.000 0.970 334 D CA 0.771 54.782 54.000 0.017 0.000 0.889 334 D CB -0.333 40.469 40.800 0.003 0.000 0.912 334 D HN 0.367 nan 8.370 nan 0.000 0.524 335 N N -0.555 118.149 118.700 0.007 0.000 2.236 335 N HA 0.366 5.105 4.740 -0.002 0.000 0.196 335 N C 0.680 176.194 175.510 0.007 0.000 1.114 335 N CA 0.268 53.323 53.050 0.009 0.000 0.859 335 N CB 1.472 39.964 38.487 0.008 0.000 0.982 335 N HN 0.117 nan 8.380 nan 0.000 0.493 336 G N 0.513 109.315 108.800 0.004 0.000 2.280 336 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.277 336 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.277 336 G C -1.060 173.809 174.900 -0.052 0.000 1.288 336 G CA -1.053 44.034 45.100 -0.021 0.000 1.075 336 G HN 0.042 nan 8.290 nan 0.000 0.480 337 I N 0.741 121.221 120.570 -0.151 0.000 2.754 337 I HA 0.337 4.506 4.170 -0.002 0.000 0.285 337 I C 0.377 176.336 176.117 -0.265 0.000 1.166 337 I CA 0.339 61.441 61.300 -0.329 0.000 1.417 337 I CB 0.545 38.126 38.000 -0.699 0.000 1.382 337 I HN 0.328 nan 8.210 nan 0.000 0.588 338 I N 5.011 125.426 120.570 -0.259 0.000 2.595 338 I HA 0.193 4.362 4.170 -0.002 0.000 0.275 338 I C -0.833 175.241 176.117 -0.071 0.000 1.092 338 I CA -0.304 60.913 61.300 -0.139 0.000 1.145 338 I CB 0.272 38.217 38.000 -0.092 0.000 1.276 338 I HN 0.498 nan 8.210 nan 0.000 0.497 339 W N 6.652 127.972 121.300 0.034 0.000 2.251 339 W HA 0.213 4.872 4.660 -0.002 0.000 0.327 339 W C -1.942 174.589 176.519 0.021 0.000 1.361 339 W CA -1.438 55.931 57.345 0.040 0.000 1.234 339 W CB -0.013 29.482 29.460 0.058 0.000 1.212 339 W HN 0.182 nan 8.180 nan 0.000 0.557 340 P HA -0.089 nan 4.420 nan 0.000 0.269 340 P C 0.549 177.950 177.300 0.168 0.000 1.215 340 P CA 0.133 63.340 63.100 0.177 0.000 0.780 340 P CB 0.752 32.543 31.700 0.152 0.000 0.898 341 E N 1.877 122.150 120.200 0.122 0.000 2.160 341 E HA -0.218 4.131 4.350 -0.002 0.000 0.195 341 E C 1.722 178.370 176.600 0.079 0.000 0.991 341 E CA 1.344 57.817 56.400 0.121 0.000 0.810 341 E CB -0.304 29.478 29.700 0.137 0.000 0.742 341 E HN 0.515 nan 8.360 nan 0.000 0.466 342 A N 0.067 122.921 122.820 0.056 0.000 2.119 342 A HA -0.064 4.255 4.320 -0.002 0.000 0.217 342 A C 2.025 179.585 177.584 -0.039 0.000 1.153 342 A CA 1.291 53.335 52.037 0.012 0.000 0.692 342 A CB 0.000 19.006 19.000 0.010 0.000 0.799 342 A HN 0.285 nan 8.150 nan 0.000 0.458 343 V N -4.788 115.099 119.914 -0.045 0.000 3.556 343 V HA 0.636 4.755 4.120 -0.002 0.000 0.287 343 V C 0.933 176.810 176.094 -0.362 0.000 1.422 343 V CA -0.010 62.192 62.300 -0.163 0.000 1.038 343 V CB -0.908 30.857 31.823 -0.097 0.000 0.850 343 V HN 0.516 nan 8.190 nan 0.000 0.437 344 A N 2.866 125.553 122.820 -0.222 0.000 2.531 344 A HA 0.421 4.740 4.320 -0.002 0.000 0.236 344 A C -0.443 176.931 177.584 -0.351 0.000 1.062 344 A CA 0.070 51.923 52.037 -0.307 0.000 0.760 344 A CB -0.198 18.836 19.000 0.056 0.000 0.995 344 A HN 0.442 nan 8.150 nan 0.000 0.501 345 P HA 0.005 nan 4.420 nan 0.000 0.218 345 P C -0.053 176.895 177.300 -0.586 0.000 1.152 345 P CA 1.189 64.052 63.100 -0.396 0.000 0.826 345 P CB 0.080 31.661 31.700 -0.199 0.000 0.790 346 F N -1.896 118.068 119.950 0.022 0.000 2.620 346 F HA 0.506 5.032 4.527 -0.002 0.000 0.320 346 F C 1.854 177.717 175.800 0.105 0.000 1.069 346 F CA -0.943 57.094 58.000 0.062 0.000 0.953 346 F CB 1.496 40.547 39.000 0.084 0.000 1.322 346 F HN -0.427 nan 8.300 nan 0.000 0.479 347 R N 0.240 120.933 120.500 0.321 0.000 2.206 347 R HA 0.409 4.748 4.340 -0.002 0.000 0.198 347 R C -1.024 175.506 176.300 0.384 0.000 0.986 347 R CA 0.540 56.818 56.100 0.296 0.000 1.029 347 R CB 0.770 31.208 30.300 0.231 0.000 0.966 347 R HN 0.435 nan 8.270 nan 0.000 0.487 348 V N 0.135 120.248 119.914 0.332 0.000 2.808 348 V HA 0.421 4.540 4.120 -0.002 0.000 0.308 348 V C -1.263 174.975 176.094 0.239 0.000 1.099 348 V CA -0.549 61.940 62.300 0.314 0.000 0.920 348 V CB 2.026 33.982 31.823 0.221 0.000 1.014 348 V HN 0.157 nan 8.190 nan 0.000 0.425 349 T N 6.386 121.076 114.554 0.225 0.000 2.940 349 T HA 0.713 5.062 4.350 -0.002 0.000 0.288 349 T C -0.716 174.089 174.700 0.176 0.000 1.033 349 T CA -0.534 61.657 62.100 0.151 0.000 1.033 349 T CB 1.089 70.032 68.868 0.125 0.000 1.079 349 T HN 0.617 nan 8.240 nan 0.000 0.496 350 I N 4.484 125.149 120.570 0.158 0.000 2.382 350 I HA 0.365 4.534 4.170 -0.002 0.000 0.286 350 I C -0.551 175.680 176.117 0.190 0.000 1.002 350 I CA -0.793 60.599 61.300 0.153 0.000 1.135 350 I CB 1.504 39.528 38.000 0.039 0.000 1.288 350 I HN 0.427 nan 8.210 nan 0.000 0.448 351 L N 5.769 127.090 121.223 0.164 0.000 2.262 351 L HA 0.413 4.752 4.340 -0.002 0.000 0.288 351 L C 0.054 176.973 176.870 0.081 0.000 1.035 351 L CA -0.550 54.338 54.840 0.081 0.000 0.820 351 L CB 0.574 42.596 42.059 -0.061 0.000 1.204 351 L HN 0.533 nan 8.230 nan 0.000 0.424 352 N N 4.039 122.813 118.700 0.124 0.000 2.401 352 N HA 0.180 4.919 4.740 -0.002 0.000 0.255 352 N C 0.495 176.006 175.510 0.001 0.000 1.110 352 N CA -0.139 52.971 53.050 0.101 0.000 0.949 352 N CB 1.132 39.741 38.487 0.203 0.000 1.110 352 N HN 0.628 nan 8.380 nan 0.000 0.490 353 L N 2.322 123.540 121.223 -0.008 0.000 2.599 353 L HA 0.146 4.485 4.340 -0.002 0.000 0.230 353 L C 0.946 177.797 176.870 -0.032 0.000 1.141 353 L CA 0.371 55.177 54.840 -0.057 0.000 0.877 353 L CB -0.127 41.931 42.059 -0.003 0.000 1.009 353 L HN 0.445 nan 8.230 nan 0.000 0.447 354 K N 0.696 121.091 120.400 -0.008 0.000 3.262 354 K HA 0.136 4.455 4.320 -0.002 0.000 0.166 354 K C -0.268 176.333 176.600 0.002 0.000 1.091 354 K CA -0.457 55.827 56.287 -0.005 0.000 0.798 354 K CB 0.541 33.045 32.500 0.007 0.000 0.953 354 K HN -0.165 nan 8.250 nan 0.000 0.588 355 Q N 0.383 120.177 119.800 -0.010 0.000 2.398 355 Q HA 0.038 4.377 4.340 -0.002 0.000 0.329 355 Q C 1.023 177.021 176.000 -0.004 0.000 1.079 355 Q CA 2.579 58.378 55.803 -0.007 0.000 1.041 355 Q CB 0.356 29.070 28.738 -0.039 0.000 1.084 355 Q HN 0.754 nan 8.270 nan 0.000 0.386 356 G N 3.258 112.063 108.800 0.008 0.000 2.175 356 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.244 356 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.244 356 G C -0.239 174.667 174.900 0.010 0.000 0.982 356 G CA 0.040 45.144 45.100 0.006 0.000 0.641 356 G HN 0.725 nan 8.290 nan 0.000 0.527 357 D N 0.885 121.294 120.400 0.014 0.000 2.339 357 D HA 0.519 5.158 4.640 -0.002 0.000 0.256 357 D C 1.685 177.997 176.300 0.019 0.000 1.214 357 D CA 0.387 54.396 54.000 0.015 0.000 0.877 357 D CB 1.050 41.860 40.800 0.016 0.000 1.111 357 D HN 0.341 nan 8.370 nan 0.000 0.478 358 A N 4.329 127.158 122.820 0.016 0.000 1.986 358 A HA -0.180 4.139 4.320 -0.002 0.000 0.220 358 A C 2.055 179.648 177.584 0.016 0.000 1.171 358 A CA 2.037 54.084 52.037 0.016 0.000 0.640 358 A CB -0.364 18.644 19.000 0.013 0.000 0.811 358 A HN 0.694 nan 8.150 nan 0.000 0.451 359 A N -0.218 122.610 122.820 0.014 0.000 1.825 359 A HA -0.085 4.234 4.320 -0.002 0.000 0.214 359 A C 2.517 180.109 177.584 0.013 0.000 1.206 359 A CA 2.835 54.880 52.037 0.012 0.000 0.609 359 A CB -1.630 17.377 19.000 0.012 0.000 0.851 359 A HN 0.830 nan 8.150 nan 0.000 0.445 360 T N -1.367 113.198 114.554 0.018 0.000 2.665 360 T HA -0.240 4.109 4.350 -0.002 0.000 0.268 360 T C 1.394 176.108 174.700 0.023 0.000 1.035 360 T CA 1.910 64.023 62.100 0.021 0.000 1.151 360 T CB -0.898 67.989 68.868 0.033 0.000 0.862 360 T HN 0.373 nan 8.240 nan 0.000 0.438 361 D N 2.298 122.725 120.400 0.045 0.000 2.126 361 D HA -0.082 4.556 4.640 -0.002 0.000 0.190 361 D C 2.514 178.832 176.300 0.031 0.000 1.001 361 D CA 1.810 55.851 54.000 0.068 0.000 0.841 361 D CB -0.887 39.950 40.800 0.062 0.000 0.949 361 D HN 0.610 nan 8.370 nan 0.000 0.446 362 A N 0.717 123.547 122.820 0.016 0.000 1.877 362 A HA -0.028 4.291 4.320 -0.002 0.000 0.216 362 A C 2.301 179.874 177.584 -0.019 0.000 1.186 362 A CA 2.483 54.522 52.037 0.004 0.000 0.620 362 A CB -0.921 18.082 19.000 0.006 0.000 0.822 362 A HN 0.250 nan 8.150 nan 0.000 0.443 363 A N -1.303 121.502 122.820 -0.025 0.000 1.972 363 A HA -0.137 4.181 4.320 -0.002 0.000 0.219 363 A C 2.261 179.791 177.584 -0.091 0.000 1.169 363 A CA 1.652 53.665 52.037 -0.041 0.000 0.635 363 A CB -1.129 17.855 19.000 -0.025 0.000 0.810 363 A HN 0.597 nan 8.150 nan 0.000 0.446 364 C N -0.569 118.644 119.300 -0.145 0.000 2.457 364 C HA -0.044 4.415 4.460 -0.002 0.000 0.278 364 C C 2.324 177.067 174.990 -0.411 0.000 1.309 364 C CA 0.877 59.675 59.018 -0.368 0.000 1.735 364 C CB -1.014 26.403 27.740 -0.538 0.000 1.992 364 C HN 0.597 nan 8.230 nan 0.000 0.493 365 D N 0.212 120.498 120.400 -0.190 0.000 2.117 365 D HA -0.165 4.474 4.640 -0.002 0.000 0.197 365 D C 2.175 178.481 176.300 0.010 0.000 0.987 365 D CA 1.072 55.056 54.000 -0.027 0.000 0.829 365 D CB -0.589 40.235 40.800 0.040 0.000 0.961 365 D HN 0.585 nan 8.370 nan 0.000 0.460 366 Q N 0.278 120.060 119.800 -0.029 0.000 1.975 366 Q HA -0.152 4.187 4.340 -0.002 0.000 0.205 366 Q C 2.518 178.493 176.000 -0.043 0.000 0.990 366 Q CA 1.046 56.831 55.803 -0.030 0.000 0.845 366 Q CB -0.308 28.410 28.738 -0.032 0.000 0.913 366 Q HN 0.280 nan 8.270 nan 0.000 0.420 367 L N -0.153 121.033 121.223 -0.062 0.000 2.013 367 L HA -0.254 4.085 4.340 -0.002 0.000 0.212 367 L C 2.549 179.395 176.870 -0.040 0.000 1.073 367 L CA 1.688 56.492 54.840 -0.060 0.000 0.753 367 L CB -0.721 41.293 42.059 -0.074 0.000 0.890 367 L HN 0.390 nan 8.230 nan 0.000 0.432 368 Y N 0.947 121.130 120.300 -0.195 0.000 2.053 368 Y HA -0.319 4.230 4.550 -0.002 0.000 0.277 368 Y C 2.839 178.665 175.900 -0.124 0.000 1.159 368 Y CA 1.740 59.746 58.100 -0.157 0.000 1.125 368 Y CB -0.336 38.018 38.460 -0.177 0.000 0.969 368 Y HN -0.017 nan 8.280 nan 0.000 0.492 369 R N 0.038 120.457 120.500 -0.134 0.000 2.081 369 R HA -0.179 4.160 4.340 -0.002 0.000 0.235 369 R C 2.247 178.433 176.300 -0.189 0.000 1.131 369 R CA 1.880 57.852 56.100 -0.213 0.000 0.960 369 R CB -0.329 29.928 30.300 -0.073 0.000 0.856 369 R HN 0.532 nan 8.270 nan 0.000 0.436 370 E N 0.467 120.595 120.200 -0.121 0.000 2.072 370 E HA -0.158 4.191 4.350 -0.002 0.000 0.191 370 E C 2.079 178.616 176.600 -0.106 0.000 0.985 370 E CA 0.891 57.233 56.400 -0.097 0.000 0.801 370 E CB -0.020 29.640 29.700 -0.067 0.000 0.750 370 E HN 0.283 nan 8.360 nan 0.000 0.452 371 L N 0.765 121.917 121.223 -0.118 0.000 2.056 371 L HA -0.162 4.177 4.340 -0.002 0.000 0.207 371 L C 2.470 179.279 176.870 -0.103 0.000 1.078 371 L CA 0.907 55.691 54.840 -0.093 0.000 0.749 371 L CB -0.246 41.777 42.059 -0.060 0.000 0.901 371 L HN 0.111 nan 8.230 nan 0.000 0.433 372 S N 0.312 115.894 115.700 -0.197 0.000 2.368 372 S HA -0.186 4.283 4.470 -0.002 0.000 0.225 372 S C 2.183 176.730 174.600 -0.088 0.000 1.030 372 S CA 1.135 59.238 58.200 -0.161 0.000 0.999 372 S CB -0.450 62.494 63.200 -0.427 0.000 0.844 372 S HN 0.492 nan 8.310 nan 0.000 0.459 373 A N 1.538 124.288 122.820 -0.116 0.000 1.972 373 A HA -0.059 4.260 4.320 -0.002 0.000 0.219 373 A C 1.922 179.481 177.584 -0.043 0.000 1.169 373 A CA 1.202 53.197 52.037 -0.071 0.000 0.635 373 A CB -0.263 18.692 19.000 -0.076 0.000 0.810 373 A HN 0.235 nan 8.150 nan 0.000 0.446 374 K N -0.968 119.405 120.400 -0.045 0.000 2.476 374 K HA 0.150 4.469 4.320 -0.002 0.000 0.196 374 K C 0.885 177.475 176.600 -0.017 0.000 1.025 374 K CA 0.621 56.889 56.287 -0.031 0.000 1.138 374 K CB -0.284 32.193 32.500 -0.038 0.000 0.860 374 K HN 0.700 nan 8.250 nan 0.000 0.515 375 G N 1.356 110.152 108.800 -0.008 0.000 2.176 375 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.252 375 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.252 375 G C 0.040 174.953 174.900 0.022 0.000 1.024 375 G CA 0.154 45.260 45.100 0.011 0.000 0.755 375 G HN 0.123 nan 8.290 nan 0.000 0.507 376 V N 0.927 120.855 119.914 0.023 0.000 2.432 376 V HA 0.293 4.412 4.120 -0.002 0.000 0.275 376 V C 0.283 176.437 176.094 0.101 0.000 1.043 376 V CA -0.998 61.332 62.300 0.049 0.000 0.925 376 V CB 1.517 33.358 31.823 0.030 0.000 0.985 376 V HN 0.270 nan 8.190 nan 0.000 0.466 377 D N 3.669 124.148 120.400 0.131 0.000 2.368 377 D HA 0.139 4.777 4.640 -0.002 0.000 0.268 377 D C -0.261 176.253 176.300 0.357 0.000 1.298 377 D CA 0.607 54.744 54.000 0.228 0.000 0.938 377 D CB 1.280 42.164 40.800 0.141 0.000 1.101 377 D HN 0.309 nan 8.370 nan 0.000 0.509 378 V N 4.590 124.723 119.914 0.366 0.000 2.487 378 V HA 0.363 4.482 4.120 -0.002 0.000 0.298 378 V C -1.082 175.075 176.094 0.105 0.000 1.028 378 V CA -0.901 61.545 62.300 0.244 0.000 0.860 378 V CB 1.942 33.856 31.823 0.151 0.000 0.991 378 V HN 0.283 nan 8.190 nan 0.000 0.427 379 L N 7.638 128.724 121.223 -0.227 0.000 2.295 379 L HA 0.549 4.888 4.340 -0.002 0.000 0.285 379 L C -1.127 175.706 176.870 -0.061 0.000 1.035 379 L CA -0.267 54.246 54.840 -0.546 0.000 0.806 379 L CB 1.355 42.827 42.059 -0.979 0.000 1.214 379 L HN 0.735 nan 8.230 nan 0.000 0.426 380 Y N 4.537 124.706 120.300 -0.220 0.000 2.417 380 Y HA 0.310 4.859 4.550 -0.002 0.000 0.336 380 Y C -0.293 175.482 175.900 -0.210 0.000 0.961 380 Y CA -1.659 56.308 58.100 -0.222 0.000 1.215 380 Y CB 0.426 38.609 38.460 -0.462 0.000 1.120 380 Y HN 0.676 nan 8.280 nan 0.000 0.499 381 D N 5.187 125.601 120.400 0.023 0.000 2.441 381 D HA -0.005 4.634 4.640 -0.002 0.000 0.243 381 D C -0.051 176.044 176.300 -0.341 0.000 1.257 381 D CA 0.257 54.172 54.000 -0.142 0.000 1.027 381 D CB 0.002 40.777 40.800 -0.043 0.000 1.084 381 D HN 0.677 nan 8.370 nan 0.000 0.514 382 D N 1.452 121.422 120.400 -0.718 0.000 2.587 382 D HA -0.010 4.629 4.640 -0.002 0.000 0.233 382 D C 0.111 176.186 176.300 -0.375 0.000 1.213 382 D CA -0.473 53.013 54.000 -0.857 0.000 0.827 382 D CB -0.379 39.614 40.800 -1.345 0.000 1.006 382 D HN 0.199 nan 8.370 nan 0.000 0.490 383 T N -3.100 111.312 114.554 -0.237 0.000 2.928 383 T HA 0.227 4.576 4.350 -0.002 0.000 0.284 383 T C 0.286 174.920 174.700 -0.109 0.000 1.008 383 T CA -0.799 61.214 62.100 -0.146 0.000 1.057 383 T CB 1.885 70.690 68.868 -0.106 0.000 1.018 383 T HN -0.206 nan 8.240 nan 0.000 0.493 384 D N 2.034 122.385 120.400 -0.082 0.000 2.982 384 D HA 0.083 4.722 4.640 -0.002 0.000 0.238 384 D C 0.308 176.571 176.300 -0.061 0.000 1.168 384 D CA -0.165 53.797 54.000 -0.063 0.000 0.947 384 D CB -0.390 40.381 40.800 -0.047 0.000 1.147 384 D HN 0.712 nan 8.370 nan 0.000 0.450 385 Q N -0.515 119.240 119.800 -0.076 0.000 2.345 385 Q HA 0.499 4.838 4.340 -0.002 0.000 0.268 385 Q C -0.115 175.825 176.000 -0.100 0.000 1.054 385 Q CA -1.145 54.612 55.803 -0.077 0.000 0.835 385 Q CB 1.773 30.466 28.738 -0.075 0.000 1.339 385 Q HN -0.098 nan 8.270 nan 0.000 0.447 386 R N 0.550 120.995 120.500 -0.092 0.000 2.734 386 R HA 0.092 4.431 4.340 -0.002 0.000 0.266 386 R C 1.033 177.220 176.300 -0.190 0.000 1.044 386 R CA 0.700 56.736 56.100 -0.107 0.000 1.128 386 R CB 0.388 30.647 30.300 -0.069 0.000 1.010 386 R HN 0.969 nan 8.270 nan 0.000 0.461 387 A N 2.662 125.339 122.820 -0.239 0.000 1.958 387 A HA -0.182 4.137 4.320 -0.002 0.000 0.221 387 A C 2.142 179.296 177.584 -0.717 0.000 1.178 387 A CA 2.149 53.877 52.037 -0.515 0.000 0.642 387 A CB -0.938 17.830 19.000 -0.387 0.000 0.816 387 A HN 0.886 nan 8.150 nan 0.000 0.453 388 G N -1.279 107.364 108.800 -0.261 0.000 2.471 388 G HA2 0.104 4.062 3.960 -0.002 0.000 0.219 388 G HA3 0.104 4.062 3.960 -0.002 0.000 0.219 388 G C 1.520 176.394 174.900 -0.044 0.000 1.125 388 G CA 1.252 46.336 45.100 -0.028 0.000 0.775 388 G HN 0.811 nan 8.290 nan 0.000 0.548 389 A N 0.732 123.479 122.820 -0.122 0.000 1.943 389 A HA 0.201 4.520 4.320 -0.002 0.000 0.213 389 A C 2.265 179.787 177.584 -0.104 0.000 1.181 389 A CA 1.254 53.245 52.037 -0.077 0.000 0.653 389 A CB -0.123 18.834 19.000 -0.072 0.000 0.833 389 A HN 0.280 nan 8.150 nan 0.000 0.451 390 K N -0.675 119.589 120.400 -0.226 0.000 2.063 390 K HA -0.152 4.167 4.320 -0.002 0.000 0.208 390 K C 1.612 178.134 176.600 -0.130 0.000 1.048 390 K CA 1.597 57.747 56.287 -0.230 0.000 0.928 390 K CB -0.474 31.808 32.500 -0.364 0.000 0.713 390 K HN 0.460 nan 8.250 nan 0.000 0.442 391 F N 1.170 121.083 119.950 -0.062 0.000 2.134 391 F HA -0.115 4.411 4.527 -0.002 0.000 0.299 391 F C 2.641 178.439 175.800 -0.002 0.000 1.097 391 F CA 0.911 58.881 58.000 -0.050 0.000 1.264 391 F CB -1.139 37.836 39.000 -0.041 0.000 1.001 391 F HN 0.025 nan 8.300 nan 0.000 0.479 392 A N -0.299 122.627 122.820 0.178 0.000 1.873 392 A HA -0.159 4.160 4.320 -0.002 0.000 0.215 392 A C 2.276 179.908 177.584 0.079 0.000 1.186 392 A CA 2.262 54.364 52.037 0.108 0.000 0.616 392 A CB -1.358 17.685 19.000 0.071 0.000 0.823 392 A HN 0.348 nan 8.150 nan 0.000 0.442 393 T N 0.379 114.968 114.554 0.059 0.000 2.788 393 T HA -0.032 4.317 4.350 -0.002 0.000 0.268 393 T C 2.159 176.915 174.700 0.092 0.000 1.044 393 T CA 1.554 63.689 62.100 0.059 0.000 1.139 393 T CB -0.405 68.484 68.868 0.035 0.000 0.867 393 T HN 0.589 nan 8.240 nan 0.000 0.454 394 A N 1.640 124.525 122.820 0.107 0.000 1.930 394 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 394 A C 2.078 179.747 177.584 0.141 0.000 1.175 394 A CA 1.651 53.773 52.037 0.141 0.000 0.627 394 A CB -0.536 18.565 19.000 0.168 0.000 0.815 394 A HN 0.338 nan 8.150 nan 0.000 0.443 395 D N -0.509 119.963 120.400 0.121 0.000 2.084 395 D HA -0.094 4.545 4.640 -0.002 0.000 0.196 395 D C 1.847 178.179 176.300 0.054 0.000 0.985 395 D CA 1.045 55.095 54.000 0.083 0.000 0.826 395 D CB -0.442 40.401 40.800 0.072 0.000 0.978 395 D HN 0.266 nan 8.370 nan 0.000 0.456 396 L N 1.568 122.824 121.223 0.054 0.000 1.978 396 L HA -0.165 4.174 4.340 -0.002 0.000 0.218 396 L C 2.063 178.961 176.870 0.046 0.000 1.075 396 L CA 1.665 56.526 54.840 0.035 0.000 0.767 396 L CB -0.905 41.178 42.059 0.041 0.000 0.890 396 L HN 0.256 nan 8.230 nan 0.000 0.434 397 I N -3.032 117.607 120.570 0.115 0.000 3.083 397 I HA 0.114 4.283 4.170 -0.002 0.000 0.273 397 I C 1.551 177.827 176.117 0.265 0.000 1.297 397 I CA 0.914 62.341 61.300 0.213 0.000 1.452 397 I CB -1.037 37.126 38.000 0.273 0.000 1.078 397 I HN 0.517 nan 8.210 nan 0.000 0.484 398 G N 1.972 110.855 108.800 0.138 0.000 2.162 398 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.260 398 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.260 398 G C 0.155 175.240 174.900 0.308 0.000 0.976 398 G CA 0.170 45.327 45.100 0.095 0.000 0.655 398 G HN 0.395 nan 8.290 nan 0.000 0.533 399 I N 0.768 121.544 120.570 0.342 0.000 2.741 399 I HA 0.058 4.227 4.170 -0.002 0.000 0.288 399 I C -0.220 176.021 176.117 0.208 0.000 1.192 399 I CA -1.840 59.658 61.300 0.331 0.000 1.426 399 I CB 0.050 38.238 38.000 0.313 0.000 1.367 399 I HN -0.096 nan 8.210 nan 0.000 0.563 400 P HA -0.152 nan 4.420 nan 0.000 0.217 400 P C -0.571 176.522 177.300 -0.346 0.000 1.151 400 P CA 1.631 64.680 63.100 -0.085 0.000 0.849 400 P CB 0.169 31.852 31.700 -0.028 0.000 0.787 401 W N -1.029 120.348 121.300 0.128 0.000 2.936 401 W HA 0.460 5.120 4.660 -0.001 0.000 0.338 401 W C -0.344 176.254 176.519 0.130 0.000 1.121 401 W CA -0.622 56.785 57.345 0.104 0.000 1.209 401 W CB 1.304 30.814 29.460 0.082 0.000 1.420 401 W HN -0.287 nan 8.180 nan 0.000 0.516 402 Q N 2.279 122.314 119.800 0.391 0.000 2.413 402 Q HA 0.779 5.118 4.340 -0.002 0.000 0.276 402 Q C -1.109 175.069 176.000 0.298 0.000 1.099 402 Q CA -1.181 54.838 55.803 0.360 0.000 0.814 402 Q CB 2.874 31.890 28.738 0.464 0.000 1.379 402 Q HN 0.420 nan 8.270 nan 0.000 0.436 403 I N 1.436 122.208 120.570 0.338 0.000 2.466 403 I HA 0.326 4.495 4.170 -0.002 0.000 0.289 403 I C -0.853 175.520 176.117 0.426 0.000 1.026 403 I CA -0.618 60.829 61.300 0.245 0.000 1.078 403 I CB 1.548 39.628 38.000 0.134 0.000 1.249 403 I HN 0.546 nan 8.210 nan 0.000 0.429 404 H N 5.439 124.586 119.070 0.129 0.000 2.595 404 H HA 0.435 4.990 4.556 -0.002 0.000 0.313 404 H C -0.897 174.493 175.328 0.102 0.000 1.023 404 H CA -0.977 55.165 56.048 0.156 0.000 1.218 404 H CB 1.976 31.871 29.762 0.221 0.000 1.403 404 H HN 0.214 nan 8.280 nan 0.000 0.477 405 V N 3.821 123.846 119.914 0.185 0.000 2.293 405 V HA 0.427 4.546 4.120 -0.002 0.000 0.275 405 V C 0.571 176.718 176.094 0.090 0.000 1.021 405 V CA -0.606 61.756 62.300 0.103 0.000 0.815 405 V CB 1.070 32.921 31.823 0.046 0.000 1.025 405 V HN 0.931 nan 8.190 nan 0.000 0.448 406 G N 4.408 113.263 108.800 0.092 0.000 2.533 406 G HA2 0.633 4.592 3.960 -0.002 0.000 0.304 406 G HA3 0.633 4.592 3.960 -0.002 0.000 0.304 406 G C -2.128 172.804 174.900 0.053 0.000 1.263 406 G CA -1.559 43.584 45.100 0.071 0.000 0.964 406 G HN 0.449 nan 8.290 nan 0.000 0.479 407 P HA -0.229 nan 4.420 nan 0.000 0.217 407 P C 2.041 179.360 177.300 0.031 0.000 1.158 407 P CA 1.438 64.557 63.100 0.031 0.000 0.887 407 P CB 0.216 31.932 31.700 0.027 0.000 0.792 408 R N 0.065 120.587 120.500 0.036 0.000 2.115 408 R HA 0.020 4.359 4.340 -0.002 0.000 0.226 408 R C 2.143 178.462 176.300 0.032 0.000 1.100 408 R CA 2.413 58.533 56.100 0.032 0.000 0.980 408 R CB -2.108 28.212 30.300 0.034 0.000 0.875 408 R HN 0.228 nan 8.270 nan 0.000 0.445 409 G N 1.001 109.824 108.800 0.039 0.000 2.492 409 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.214 409 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.214 409 G C 1.386 176.302 174.900 0.028 0.000 1.147 409 G CA 0.358 45.479 45.100 0.036 0.000 0.809 409 G HN 0.311 nan 8.290 nan 0.000 0.533 410 L N 1.365 122.605 121.223 0.029 0.000 2.131 410 L HA 0.343 4.682 4.340 -0.002 0.000 0.206 410 L C 2.953 179.832 176.870 0.015 0.000 1.087 410 L CA 1.848 56.700 54.840 0.020 0.000 0.767 410 L CB -0.591 41.481 42.059 0.020 0.000 0.917 410 L HN 0.183 nan 8.230 nan 0.000 0.441 411 A N -0.655 122.175 122.820 0.016 0.000 1.948 411 A HA -0.301 4.018 4.320 -0.002 0.000 0.220 411 A C 2.248 179.839 177.584 0.011 0.000 1.177 411 A CA 2.028 54.072 52.037 0.013 0.000 0.636 411 A CB -0.693 18.316 19.000 0.015 0.000 0.815 411 A HN 0.638 nan 8.150 nan 0.000 0.449 412 E N -1.058 119.150 120.200 0.013 0.000 2.437 412 E HA 0.303 4.652 4.350 -0.002 0.000 0.189 412 E C 0.919 177.524 176.600 0.008 0.000 1.054 412 E CA 0.399 56.805 56.400 0.010 0.000 0.874 412 E CB -0.491 29.216 29.700 0.012 0.000 1.011 412 E HN 0.695 nan 8.360 nan 0.000 0.474 413 G N 1.885 110.689 108.800 0.008 0.000 2.198 413 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.260 413 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.260 413 G C -0.157 174.745 174.900 0.004 0.000 1.025 413 G CA 0.693 45.796 45.100 0.004 0.000 0.769 413 G HN 0.231 nan 8.290 nan 0.000 0.507 414 K N -0.379 120.027 120.400 0.010 0.000 2.397 414 K HA 0.639 4.958 4.320 -0.002 0.000 0.253 414 K C 0.132 176.744 176.600 0.020 0.000 0.932 414 K CA -0.625 55.669 56.287 0.011 0.000 0.795 414 K CB 2.983 35.490 32.500 0.011 0.000 1.159 414 K HN 0.541 nan 8.250 nan 0.000 0.424 415 V N -0.764 119.160 119.914 0.017 0.000 2.769 415 V HA 0.485 4.604 4.120 -0.002 0.000 0.312 415 V C -0.412 175.694 176.094 0.020 0.000 1.058 415 V CA -0.827 61.493 62.300 0.033 0.000 0.952 415 V CB 1.770 33.612 31.823 0.031 0.000 1.019 415 V HN 0.835 nan 8.190 nan 0.000 0.445 416 E N 2.178 122.394 120.200 0.027 0.000 2.200 416 E HA 0.471 4.820 4.350 -0.002 0.000 0.283 416 E C -1.333 175.213 176.600 -0.090 0.000 1.015 416 E CA -0.840 55.534 56.400 -0.043 0.000 0.819 416 E CB 1.655 31.308 29.700 -0.078 0.000 1.081 416 E HN 0.768 nan 8.360 nan 0.000 0.397 417 L N 5.400 126.593 121.223 -0.051 0.000 2.262 417 L HA 0.318 4.657 4.340 -0.002 0.000 0.288 417 L C -0.695 176.201 176.870 0.043 0.000 1.035 417 L CA -0.057 54.793 54.840 0.017 0.000 0.820 417 L CB 0.704 42.785 42.059 0.037 0.000 1.204 417 L HN 0.392 nan 8.230 nan 0.000 0.424 418 K N 5.030 125.429 120.400 -0.002 0.000 2.211 418 K HA 0.383 4.702 4.320 -0.002 0.000 0.275 418 K C -0.393 176.291 176.600 0.140 0.000 1.024 418 K CA -0.679 55.614 56.287 0.012 0.000 0.887 418 K CB 0.768 33.192 32.500 -0.127 0.000 1.084 418 K HN 0.614 nan 8.250 nan 0.000 0.463 419 R N 3.416 123.922 120.500 0.010 0.000 2.221 419 R HA 0.075 4.414 4.340 -0.002 0.000 0.327 419 R C 0.967 177.111 176.300 -0.260 0.000 1.033 419 R CA -0.335 55.550 56.100 -0.358 0.000 0.887 419 R CB 0.702 30.708 30.300 -0.491 0.000 1.057 419 R HN 0.651 nan 8.270 nan 0.000 0.455 420 R N 2.384 122.713 120.500 -0.286 0.000 2.081 420 R HA -0.101 4.238 4.340 -0.002 0.000 0.235 420 R C 1.293 177.502 176.300 -0.152 0.000 1.131 420 R CA 2.382 58.391 56.100 -0.151 0.000 0.960 420 R CB -0.229 30.014 30.300 -0.095 0.000 0.856 420 R HN 0.770 nan 8.270 nan 0.000 0.436 421 S N 0.766 116.341 115.700 -0.209 0.000 2.369 421 S HA -0.205 4.264 4.470 -0.002 0.000 0.225 421 S C 1.077 175.607 174.600 -0.116 0.000 1.043 421 S CA 1.876 59.985 58.200 -0.151 0.000 1.074 421 S CB -0.466 62.638 63.200 -0.160 0.000 0.962 421 S HN 0.751 nan 8.310 nan 0.000 0.433 422 D N -1.260 119.069 120.400 -0.120 0.000 2.500 422 D HA 0.340 4.979 4.640 -0.002 0.000 0.217 422 D C 1.072 177.331 176.300 -0.069 0.000 1.159 422 D CA 0.500 54.450 54.000 -0.082 0.000 0.828 422 D CB -0.357 40.403 40.800 -0.067 0.000 1.039 422 D HN 0.490 nan 8.370 nan 0.000 0.512 423 G N 0.217 108.971 108.800 -0.077 0.000 2.162 423 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.260 423 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.260 423 G C 0.566 175.438 174.900 -0.048 0.000 0.976 423 G CA 0.078 45.143 45.100 -0.057 0.000 0.655 423 G HN 0.886 nan 8.290 nan 0.000 0.533 424 A N 0.354 123.147 122.820 -0.045 0.000 2.522 424 A HA 0.618 4.937 4.320 -0.002 0.000 0.256 424 A C 0.887 178.472 177.584 0.002 0.000 1.086 424 A CA 0.488 52.515 52.037 -0.016 0.000 0.763 424 A CB 0.151 19.151 19.000 0.001 0.000 1.024 424 A HN 0.584 nan 8.150 nan 0.000 0.502 425 R N 1.330 121.826 120.500 -0.007 0.000 2.720 425 R HA 0.672 5.011 4.340 -0.002 0.000 0.272 425 R C -0.574 175.727 176.300 0.003 0.000 0.991 425 R CA -0.576 55.513 56.100 -0.018 0.000 1.010 425 R CB 1.713 31.983 30.300 -0.051 0.000 1.141 425 R HN 0.941 nan 8.270 nan 0.000 0.494 426 E N 0.826 121.024 120.200 -0.002 0.000 2.400 426 E HA 0.213 4.562 4.350 -0.002 0.000 0.285 426 E C -1.524 175.072 176.600 -0.006 0.000 1.005 426 E CA -0.947 55.456 56.400 0.004 0.000 0.816 426 E CB 1.043 30.757 29.700 0.022 0.000 1.220 426 E HN 0.271 nan 8.360 nan 0.000 0.426 427 N N 2.273 120.971 118.700 -0.004 0.000 2.499 427 N HA 0.535 5.274 4.740 -0.002 0.000 0.281 427 N C -0.982 174.525 175.510 -0.005 0.000 1.098 427 N CA -0.061 52.987 53.050 -0.003 0.000 0.979 427 N CB 1.004 39.492 38.487 0.002 0.000 1.121 427 N HN 0.455 nan 8.380 nan 0.000 0.466 428 L N 0.766 121.984 121.223 -0.008 0.000 2.506 428 L HA 0.558 4.897 4.340 -0.002 0.000 0.257 428 L C -0.211 176.652 176.870 -0.012 0.000 0.964 428 L CA -1.066 53.766 54.840 -0.014 0.000 0.836 428 L CB 1.901 43.944 42.059 -0.026 0.000 1.384 428 L HN 0.428 nan 8.230 nan 0.000 0.410 429 A N 1.622 124.434 122.820 -0.014 0.000 2.351 429 A HA 0.345 4.664 4.320 -0.002 0.000 0.257 429 A C 1.156 178.729 177.584 -0.018 0.000 1.087 429 A CA -0.420 51.610 52.037 -0.012 0.000 0.798 429 A CB 0.359 19.352 19.000 -0.012 0.000 1.033 429 A HN 0.745 nan 8.150 nan 0.000 0.488 430 L N 1.045 122.259 121.223 -0.016 0.000 2.211 430 L HA -0.315 4.023 4.340 -0.002 0.000 0.216 430 L C 2.813 179.666 176.870 -0.028 0.000 1.092 430 L CA 2.510 57.337 54.840 -0.022 0.000 0.767 430 L CB -2.238 39.809 42.059 -0.019 0.000 0.894 430 L HN 0.894 nan 8.230 nan 0.000 0.437 431 A N 1.064 123.869 122.820 -0.025 0.000 1.834 431 A HA -0.218 4.101 4.320 -0.002 0.000 0.216 431 A C 1.654 179.217 177.584 -0.034 0.000 1.203 431 A CA 2.015 54.036 52.037 -0.027 0.000 0.621 431 A CB -0.713 18.275 19.000 -0.021 0.000 0.841 431 A HN 0.580 nan 8.150 nan 0.000 0.446 432 D N -0.441 119.937 120.400 -0.036 0.000 2.328 432 D HA 0.067 4.706 4.640 -0.002 0.000 0.226 432 D C 1.356 177.617 176.300 -0.064 0.000 1.066 432 D CA 0.573 54.545 54.000 -0.046 0.000 0.861 432 D CB -0.167 40.610 40.800 -0.040 0.000 0.912 432 D HN 0.189 nan 8.370 nan 0.000 0.521 433 V N 0.258 120.134 119.914 -0.063 0.000 2.407 433 V HA -0.186 3.933 4.120 -0.002 0.000 0.245 433 V C 2.260 178.293 176.094 -0.102 0.000 1.041 433 V CA 1.023 63.272 62.300 -0.085 0.000 1.040 433 V CB 0.088 31.874 31.823 -0.062 0.000 0.671 433 V HN 0.097 nan 8.190 nan 0.000 0.455 434 V N 0.616 120.483 119.914 -0.078 0.000 2.427 434 V HA -0.146 3.973 4.120 -0.002 0.000 0.248 434 V C 2.712 178.756 176.094 -0.083 0.000 1.051 434 V CA 1.854 64.107 62.300 -0.078 0.000 1.048 434 V CB -1.134 30.653 31.823 -0.061 0.000 0.666 434 V HN 0.592 nan 8.190 nan 0.000 0.456 435 A N -0.435 122.340 122.820 -0.075 0.000 2.066 435 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 435 A C 2.352 179.884 177.584 -0.087 0.000 1.157 435 A CA 0.926 52.922 52.037 -0.069 0.000 0.670 435 A CB -0.296 18.672 19.000 -0.053 0.000 0.804 435 A HN 0.398 nan 8.150 nan 0.000 0.453 436 R N -0.535 119.893 120.500 -0.119 0.000 2.100 436 R HA 0.158 4.496 4.340 -0.002 0.000 0.220 436 R C 1.376 177.547 176.300 -0.214 0.000 1.091 436 R CA 0.717 56.721 56.100 -0.160 0.000 0.986 436 R CB -0.460 29.723 30.300 -0.195 0.000 0.888 436 R HN 0.506 nan 8.270 nan 0.000 0.444 437 L N 1.308 122.392 121.223 -0.231 0.000 2.611 437 L HA 0.072 4.411 4.340 -0.002 0.000 0.229 437 L C 0.733 177.519 176.870 -0.140 0.000 1.137 437 L CA 0.133 54.815 54.840 -0.263 0.000 0.901 437 L CB -0.121 41.764 42.059 -0.290 0.000 1.098 437 L HN 0.188 nan 8.230 nan 0.000 0.456 438 T N 0.000 114.492 114.554 -0.103 0.000 3.816 438 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 438 T CA 0.000 62.063 62.100 -0.061 0.000 1.349 438 T CB 0.000 68.837 68.868 -0.052 0.000 0.612 438 T HN 0.000 nan 8.240 nan 0.000 0.658