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 2e0i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDcIFIFRRD LRLEDNTGLN YALSEcDRVI PVFIADPRQL INNPYKSEFA DATA SEQUENCE VSFMINSLLE LDDELRKKGS RLNVFFGEAE KVVSRFFNKV DAIYVNEDYT DATA SEQUENCE PFSISRDEKI RKVCEENGIE FKAYEDYLLT PKSLFHHRNF TSFYNEVSKV DATA SEQUENCE KVREPETMEG SFDVTDSSMN VDFLLTFKKI ESPLFRGGRR EGLYLLHRNV DATA SEQUENCE DFRRRDYPAE NNNYRLSPHL KFGTISMREA YYTQKGKEEF VRELYWRDFF DATA SEQUENCE TLLAYYNPHV FGHCYRREYD NISWENNESY FEAWKEGRTG YPIIDAGMRM DATA SEQUENCE LNSTGYINGR VRMLVAFFLV KVLFVDWRWG ERYFATKLVD YDPAINNGNW DATA SEQUENCE QWIASTGVDY MFRVFNPWKQ QEKFDPEAKF IKEWVEELKD VPPSIIHSIY DATA SEQUENCE KTKVPGYPSP IVNWLERVNY VKSEYKNV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 D N 2.257 122.690 120.400 0.055 0.000 2.454 2 D HA 0.540 5.159 4.640 -0.035 0.000 0.225 2 D C -1.011 175.332 176.300 0.071 0.000 1.081 2 D CA 0.005 54.037 54.000 0.054 0.000 0.864 2 D CB 1.034 41.868 40.800 0.057 0.000 1.040 2 D HN 0.726 nan 8.370 nan 0.000 0.517 3 c N 1.529 120.174 118.600 0.075 0.000 2.822 3 c HA 0.780 5.330 4.570 -0.035 0.000 0.341 3 c C -0.103 174.038 174.090 0.086 0.000 1.301 3 c CA -0.861 55.538 56.329 0.117 0.000 1.706 3 c CB 0.890 43.550 42.510 0.251 0.000 2.178 3 c HN 0.474 nan 8.230 nan 0.000 0.481 4 I N 1.081 121.707 120.570 0.093 0.000 2.474 4 I HA 0.493 4.643 4.170 -0.035 0.000 0.294 4 I C -1.061 175.147 176.117 0.150 0.000 1.005 4 I CA -0.244 61.070 61.300 0.023 0.000 1.113 4 I CB 1.811 39.638 38.000 -0.287 0.000 1.289 4 I HN 0.722 nan 8.210 nan 0.000 0.436 5 F N 7.351 127.313 119.950 0.020 0.000 2.467 5 F HA 0.598 5.104 4.527 -0.036 0.000 0.336 5 F C -0.816 174.971 175.800 -0.022 0.000 1.123 5 F CA -0.650 57.346 58.000 -0.007 0.000 0.964 5 F CB 1.018 39.951 39.000 -0.111 0.000 1.136 5 F HN 0.161 nan 8.300 nan 0.000 0.447 6 I N 7.433 127.433 120.570 -0.950 0.000 2.330 6 I HA 0.232 4.381 4.170 -0.035 0.000 0.289 6 I C -0.705 174.982 176.117 -0.716 0.000 1.001 6 I CA -0.506 60.475 61.300 -0.532 0.000 1.193 6 I CB 0.650 38.523 38.000 -0.211 0.000 1.345 6 I HN 0.430 nan 8.210 nan 0.000 0.461 7 F N 5.736 125.633 119.950 -0.088 0.000 2.410 7 F HA 0.364 4.874 4.527 -0.029 0.000 0.334 7 F C 1.291 177.273 175.800 0.304 0.000 1.134 7 F CA 0.252 58.394 58.000 0.237 0.000 1.227 7 F CB 0.772 40.052 39.000 0.467 0.000 1.194 7 F HN 0.448 nan 8.300 nan 0.000 0.571 8 R N 0.181 121.021 120.500 0.568 0.000 3.969 8 R HA 0.255 4.574 4.340 -0.035 0.000 0.120 8 R C 0.947 177.562 176.300 0.526 0.000 0.681 8 R CA -0.352 56.039 56.100 0.485 0.000 1.259 8 R CB 0.306 30.783 30.300 0.294 0.000 1.619 8 R HN 0.457 nan 8.270 nan 0.000 0.452 9 R N 1.109 121.896 120.500 0.479 0.000 2.549 9 R HA 0.072 4.391 4.340 -0.035 0.000 0.399 9 R C -1.078 175.497 176.300 0.459 0.000 0.964 9 R CA 0.265 56.564 56.100 0.332 0.000 1.173 9 R CB 0.942 31.182 30.300 -0.100 0.000 1.535 9 R HN 0.168 nan 8.270 nan 0.000 0.551 10 D N 0.523 121.301 120.400 0.630 0.000 3.018 10 D HA 0.064 4.684 4.640 -0.035 0.000 0.331 10 D C 0.024 176.696 176.300 0.620 0.000 1.334 10 D CA -0.326 54.052 54.000 0.629 0.000 0.900 10 D CB -0.010 41.154 40.800 0.607 0.000 1.059 10 D HN 0.092 nan 8.370 nan 0.000 0.498 11 L N 1.667 123.178 121.223 0.480 0.000 2.530 11 L HA 0.201 4.520 4.340 -0.035 0.000 0.247 11 L C 0.595 177.601 176.870 0.226 0.000 1.416 11 L CA 0.154 55.178 54.840 0.306 0.000 1.202 11 L CB -1.087 41.084 42.059 0.186 0.000 1.415 11 L HN 0.258 nan 8.230 nan 0.000 0.443 12 R N 0.414 121.097 120.500 0.304 0.000 2.712 12 R HA 0.457 4.776 4.340 -0.035 0.000 0.272 12 R C -0.559 175.912 176.300 0.285 0.000 1.032 12 R CA -1.044 55.189 56.100 0.221 0.000 0.874 12 R CB 0.987 31.416 30.300 0.216 0.000 1.256 12 R HN 0.063 nan 8.270 nan 0.000 0.468 13 L N -0.362 120.968 121.223 0.179 0.000 2.638 13 L HA 0.309 4.628 4.340 -0.035 0.000 0.232 13 L C -0.051 176.891 176.870 0.120 0.000 1.099 13 L CA -0.026 54.923 54.840 0.181 0.000 0.883 13 L CB 0.300 42.432 42.059 0.122 0.000 1.136 13 L HN 0.541 nan 8.230 nan 0.000 0.492 14 E N 1.006 121.268 120.200 0.103 0.000 2.249 14 E HA 0.077 4.407 4.350 -0.035 0.000 0.280 14 E C -0.482 176.159 176.600 0.068 0.000 1.016 14 E CA -0.212 56.231 56.400 0.071 0.000 0.830 14 E CB 1.332 31.075 29.700 0.072 0.000 1.081 14 E HN 0.021 nan 8.360 nan 0.000 0.395 15 D N 2.151 122.569 120.400 0.030 0.000 2.704 15 D HA -0.256 4.364 4.640 -0.035 0.000 0.232 15 D C -0.713 175.606 176.300 0.031 0.000 1.183 15 D CA 0.831 54.845 54.000 0.022 0.000 0.647 15 D CB -1.398 39.435 40.800 0.055 0.000 1.013 15 D HN 0.495 nan 8.370 nan 0.000 0.415 16 N N -0.320 118.372 118.700 -0.012 0.000 2.511 16 N HA 0.297 5.016 4.740 -0.035 0.000 0.249 16 N C 1.287 176.729 175.510 -0.113 0.000 0.971 16 N CA -0.141 52.896 53.050 -0.021 0.000 0.938 16 N CB 0.740 39.210 38.487 -0.028 0.000 1.131 16 N HN 0.026 nan 8.380 nan 0.000 0.505 17 T N 1.915 116.434 114.554 -0.059 0.000 2.544 17 T HA -0.199 4.131 4.350 -0.035 0.000 0.264 17 T C 1.851 176.485 174.700 -0.111 0.000 1.096 17 T CA 1.841 63.903 62.100 -0.064 0.000 1.181 17 T CB -0.778 68.123 68.868 0.055 0.000 0.864 17 T HN 0.715 nan 8.240 nan 0.000 0.415 18 G N 1.184 109.982 108.800 -0.003 0.000 2.440 18 G HA2 -0.172 3.767 3.960 -0.035 0.000 0.218 18 G HA3 -0.172 3.767 3.960 -0.035 0.000 0.218 18 G C 1.549 176.324 174.900 -0.209 0.000 1.154 18 G CA 0.988 46.138 45.100 0.084 0.000 0.767 18 G HN 0.408 nan 8.290 nan 0.000 0.552 19 L N 1.151 121.965 121.223 -0.681 0.000 2.083 19 L HA -0.000 4.319 4.340 -0.035 0.000 0.209 19 L C 2.310 178.843 176.870 -0.562 0.000 1.083 19 L CA 1.748 55.949 54.840 -1.066 0.000 0.752 19 L CB -0.671 40.722 42.059 -1.109 0.000 0.899 19 L HN 0.078 nan 8.230 nan 0.000 0.433 20 N N -0.894 117.552 118.700 -0.423 0.000 2.043 20 N HA -0.243 4.476 4.740 -0.035 0.000 0.193 20 N C 1.909 177.152 175.510 -0.445 0.000 1.037 20 N CA 2.068 54.877 53.050 -0.403 0.000 0.851 20 N CB -0.643 37.593 38.487 -0.418 0.000 1.027 20 N HN 0.470 nan 8.380 nan 0.000 0.422 21 Y N 1.341 121.373 120.300 -0.448 0.000 2.165 21 Y HA -0.167 4.362 4.550 -0.035 0.000 0.286 21 Y C 2.457 178.047 175.900 -0.516 0.000 1.155 21 Y CA 1.285 59.132 58.100 -0.421 0.000 1.164 21 Y CB -0.401 37.703 38.460 -0.595 0.000 0.978 21 Y HN 0.077 nan 8.280 nan 0.000 0.513 22 A N 0.129 122.571 122.820 -0.629 0.000 1.883 22 A HA -0.194 4.105 4.320 -0.035 0.000 0.217 22 A C 2.203 179.435 177.584 -0.586 0.000 1.186 22 A CA 1.746 53.141 52.037 -1.070 0.000 0.624 22 A CB -1.117 17.392 19.000 -0.817 0.000 0.822 22 A HN 0.489 nan 8.150 nan 0.000 0.444 23 L N 0.310 121.250 121.223 -0.471 0.000 2.131 23 L HA -0.167 4.152 4.340 -0.035 0.000 0.210 23 L C 2.892 179.591 176.870 -0.286 0.000 1.092 23 L CA 1.605 56.205 54.840 -0.400 0.000 0.759 23 L CB -0.309 41.502 42.059 -0.414 0.000 0.903 23 L HN 0.634 nan 8.230 nan 0.000 0.435 24 S N -1.658 113.890 115.700 -0.252 0.000 2.478 24 S HA -0.031 4.418 4.470 -0.035 0.000 0.222 24 S C 1.588 176.128 174.600 -0.101 0.000 1.008 24 S CA 0.151 58.251 58.200 -0.166 0.000 0.928 24 S CB -0.008 63.091 63.200 -0.168 0.000 0.781 24 S HN 0.445 nan 8.310 nan 0.000 0.518 25 E N 0.065 120.207 120.200 -0.097 0.000 2.340 25 E HA 0.165 4.494 4.350 -0.035 0.000 0.194 25 E C 0.030 176.628 176.600 -0.005 0.000 0.996 25 E CA 0.219 56.620 56.400 0.002 0.000 0.869 25 E CB 0.340 30.122 29.700 0.136 0.000 0.835 25 E HN 0.523 nan 8.360 nan 0.000 0.493 26 c N 0.480 119.031 118.600 -0.081 0.000 2.630 26 c HA 0.288 4.837 4.570 -0.035 0.000 0.346 26 c C 1.306 175.355 174.090 -0.069 0.000 1.245 26 c CA -0.996 55.307 56.329 -0.043 0.000 1.804 26 c CB 1.494 43.983 42.510 -0.036 0.000 2.279 26 c HN 0.274 nan 8.230 nan 0.000 0.498 27 D N 0.153 120.531 120.400 -0.037 0.000 2.110 27 D HA 0.005 4.624 4.640 -0.035 0.000 0.202 27 D C 0.491 176.756 176.300 -0.058 0.000 0.975 27 D CA 1.177 55.153 54.000 -0.040 0.000 0.839 27 D CB 0.183 40.976 40.800 -0.012 0.000 0.996 27 D HN 0.550 nan 8.370 nan 0.000 0.464 28 R N 0.094 120.570 120.500 -0.041 0.000 2.740 28 R HA 0.653 4.972 4.340 -0.035 0.000 0.282 28 R C -1.005 175.268 176.300 -0.046 0.000 0.969 28 R CA -0.692 55.385 56.100 -0.038 0.000 0.918 28 R CB 2.949 33.256 30.300 0.013 0.000 1.175 28 R HN -0.223 nan 8.270 nan 0.000 0.464 29 V N 4.006 123.881 119.914 -0.065 0.000 2.483 29 V HA 0.392 4.492 4.120 -0.035 0.000 0.297 29 V C -0.272 175.913 176.094 0.152 0.000 1.027 29 V CA -0.679 61.606 62.300 -0.025 0.000 0.855 29 V CB 1.947 33.652 31.823 -0.197 0.000 0.995 29 V HN 0.627 nan 8.190 nan 0.000 0.424 30 I N 7.821 128.496 120.570 0.174 0.000 2.297 30 I HA 0.316 4.466 4.170 -0.035 0.000 0.291 30 I C -2.145 174.168 176.117 0.326 0.000 1.033 30 I CA -1.823 59.620 61.300 0.238 0.000 1.253 30 I CB 1.939 40.034 38.000 0.158 0.000 1.396 30 I HN 0.391 nan 8.210 nan 0.000 0.476 31 P HA 0.166 nan 4.420 nan 0.000 0.276 31 P C -0.652 176.960 177.300 0.520 0.000 1.253 31 P CA 0.003 63.475 63.100 0.620 0.000 0.766 31 P CB 1.501 33.576 31.700 0.625 0.000 0.845 32 V N 5.518 125.756 119.914 0.540 0.000 2.769 32 V HA 0.536 4.635 4.120 -0.035 0.000 0.312 32 V C -0.568 175.878 176.094 0.588 0.000 1.061 32 V CA -0.659 61.938 62.300 0.495 0.000 0.931 32 V CB 2.095 34.123 31.823 0.341 0.000 1.010 32 V HN 0.467 nan 8.190 nan 0.000 0.433 33 F N 4.723 124.910 119.950 0.395 0.000 2.557 33 F HA 0.693 5.203 4.527 -0.029 0.000 0.316 33 F C -0.825 175.179 175.800 0.339 0.000 1.141 33 F CA -0.564 57.638 58.000 0.336 0.000 0.922 33 F CB 1.354 40.505 39.000 0.252 0.000 1.194 33 F HN 0.334 nan 8.300 nan 0.000 0.443 34 I N 6.060 126.296 120.570 -0.556 0.000 2.330 34 I HA 0.448 4.598 4.170 -0.035 0.000 0.289 34 I C -0.101 175.717 176.117 -0.498 0.000 1.001 34 I CA -0.884 60.253 61.300 -0.273 0.000 1.193 34 I CB 1.649 39.575 38.000 -0.124 0.000 1.345 34 I HN 0.777 nan 8.210 nan 0.000 0.461 35 A N 5.355 128.175 122.820 -0.000 0.000 2.376 35 A HA 0.161 4.460 4.320 -0.035 0.000 0.298 35 A C -0.249 177.289 177.584 -0.077 0.000 1.271 35 A CA -0.238 51.903 52.037 0.174 0.000 0.926 35 A CB -0.093 19.328 19.000 0.702 0.000 1.141 35 A HN 0.669 nan 8.150 nan 0.000 0.539 36 D N 4.812 125.124 120.400 -0.147 0.000 2.317 36 D HA 0.248 4.868 4.640 -0.035 0.000 0.234 36 D C -1.436 174.763 176.300 -0.168 0.000 1.112 36 D CA -1.901 51.984 54.000 -0.191 0.000 0.840 36 D CB 1.591 42.359 40.800 -0.053 0.000 1.078 36 D HN 0.265 nan 8.370 nan 0.000 0.486 37 P HA -0.136 nan 4.420 nan 0.000 0.221 37 P C 0.938 178.237 177.300 -0.001 0.000 1.145 37 P CA 0.728 63.803 63.100 -0.042 0.000 0.795 37 P CB 0.437 32.118 31.700 -0.032 0.000 0.775 38 R N -0.435 120.056 120.500 -0.014 0.000 2.235 38 R HA -0.006 4.313 4.340 -0.035 0.000 0.213 38 R C 2.370 178.623 176.300 -0.079 0.000 1.059 38 R CA 1.018 57.120 56.100 0.005 0.000 0.997 38 R CB -0.191 30.176 30.300 0.112 0.000 0.884 38 R HN 0.387 nan 8.270 nan 0.000 0.462 39 Q N -0.596 119.146 119.800 -0.097 0.000 2.423 39 Q HA 0.150 4.469 4.340 -0.035 0.000 0.231 39 Q C 1.680 177.630 176.000 -0.083 0.000 0.894 39 Q CA 0.389 56.113 55.803 -0.133 0.000 0.938 39 Q CB 0.589 29.248 28.738 -0.133 0.000 1.079 39 Q HN 0.248 nan 8.270 nan 0.000 0.552 40 L N 0.070 121.232 121.223 -0.102 0.000 2.463 40 L HA 0.272 4.591 4.340 -0.035 0.000 0.219 40 L C 0.419 177.297 176.870 0.013 0.000 1.088 40 L CA 0.270 55.018 54.840 -0.154 0.000 0.849 40 L CB 0.630 42.346 42.059 -0.571 0.000 1.012 40 L HN 0.067 nan 8.230 nan 0.000 0.468 41 I N 0.666 121.280 120.570 0.074 0.000 2.418 41 I HA 0.236 4.385 4.170 -0.035 0.000 0.287 41 I C -0.541 175.622 176.117 0.077 0.000 1.008 41 I CA -0.629 60.751 61.300 0.134 0.000 1.104 41 I CB 1.465 39.599 38.000 0.223 0.000 1.264 41 I HN 0.117 nan 8.210 nan 0.000 0.438 42 N N 3.681 122.416 118.700 0.059 0.000 2.708 42 N HA -0.206 4.514 4.740 -0.035 0.000 0.255 42 N C -0.710 174.811 175.510 0.018 0.000 1.046 42 N CA 0.493 53.562 53.050 0.033 0.000 0.715 42 N CB -0.989 37.521 38.487 0.040 0.000 0.895 42 N HN 0.677 nan 8.380 nan 0.000 0.545 43 N N 0.756 119.460 118.700 0.007 0.000 2.476 43 N HA 0.374 5.093 4.740 -0.035 0.000 0.257 43 N C -1.723 173.784 175.510 -0.005 0.000 0.970 43 N CA -1.950 51.103 53.050 0.004 0.000 0.938 43 N CB 1.335 39.813 38.487 -0.015 0.000 1.144 43 N HN -0.079 nan 8.380 nan 0.000 0.500 44 P HA -0.031 nan 4.420 nan 0.000 0.222 44 P C 0.042 177.197 177.300 -0.243 0.000 1.147 44 P CA 1.181 64.216 63.100 -0.108 0.000 0.790 44 P CB 0.033 31.670 31.700 -0.106 0.000 0.780 45 Y N -0.912 119.303 120.300 -0.142 0.000 2.532 45 Y HA 0.175 4.704 4.550 -0.035 0.000 0.283 45 Y C 1.126 176.863 175.900 -0.271 0.000 1.181 45 Y CA -0.439 57.524 58.100 -0.229 0.000 1.256 45 Y CB -0.057 38.277 38.460 -0.210 0.000 1.112 45 Y HN -0.170 nan 8.280 nan 0.000 0.521 46 K N 1.013 121.368 120.400 -0.075 0.000 2.174 46 K HA 0.317 4.617 4.320 -0.035 0.000 0.275 46 K C -0.243 176.298 176.600 -0.099 0.000 1.015 46 K CA -0.210 56.040 56.287 -0.062 0.000 0.933 46 K CB 0.976 33.459 32.500 -0.028 0.000 1.025 46 K HN 0.044 nan 8.250 nan 0.000 0.463 47 S N 2.853 118.521 115.700 -0.052 0.000 2.449 47 S HA 0.153 4.602 4.470 -0.035 0.000 0.310 47 S C 0.500 175.082 174.600 -0.029 0.000 1.096 47 S CA -0.707 57.462 58.200 -0.052 0.000 1.095 47 S CB 1.361 64.572 63.200 0.018 0.000 1.007 47 S HN 0.715 nan 8.310 nan 0.000 0.474 48 E N 3.650 123.769 120.200 -0.135 0.000 2.106 48 E HA -0.057 4.273 4.350 -0.035 0.000 0.192 48 E C 1.174 177.735 176.600 -0.066 0.000 0.984 48 E CA 1.251 57.561 56.400 -0.150 0.000 0.806 48 E CB -0.268 29.256 29.700 -0.293 0.000 0.750 48 E HN 0.799 nan 8.360 nan 0.000 0.458 49 F N 1.224 121.187 119.950 0.022 0.000 2.102 49 F HA -0.121 4.384 4.527 -0.037 0.000 0.298 49 F C 2.475 178.310 175.800 0.057 0.000 1.105 49 F CA 0.966 58.993 58.000 0.044 0.000 1.239 49 F CB -1.197 37.824 39.000 0.035 0.000 0.991 49 F HN -0.008 nan 8.300 nan 0.000 0.474 50 A N -0.029 122.944 122.820 0.254 0.000 1.908 50 A HA -0.144 4.155 4.320 -0.035 0.000 0.218 50 A C 2.420 180.088 177.584 0.140 0.000 1.181 50 A CA 2.040 54.217 52.037 0.234 0.000 0.627 50 A CB -1.275 17.911 19.000 0.310 0.000 0.818 50 A HN 0.190 nan 8.150 nan 0.000 0.445 51 V N -0.093 119.888 119.914 0.113 0.000 2.343 51 V HA -0.228 3.872 4.120 -0.035 0.000 0.247 51 V C 2.790 178.882 176.094 -0.002 0.000 1.051 51 V CA 2.332 64.659 62.300 0.044 0.000 1.036 51 V CB -0.841 31.016 31.823 0.056 0.000 0.654 51 V HN 0.572 nan 8.190 nan 0.000 0.451 52 S N -0.289 115.443 115.700 0.054 0.000 2.368 52 S HA -0.193 4.256 4.470 -0.035 0.000 0.225 52 S C 1.792 176.385 174.600 -0.012 0.000 1.030 52 S CA 1.778 60.001 58.200 0.038 0.000 0.999 52 S CB -0.487 62.778 63.200 0.108 0.000 0.844 52 S HN 0.576 nan 8.310 nan 0.000 0.459 53 F N 1.991 121.854 119.950 -0.146 0.000 2.126 53 F HA -0.084 4.429 4.527 -0.024 0.000 0.299 53 F C 2.284 177.808 175.800 -0.461 0.000 1.096 53 F CA 1.550 59.399 58.000 -0.252 0.000 1.255 53 F CB -0.350 38.489 39.000 -0.267 0.000 0.997 53 F HN 0.141 nan 8.300 nan 0.000 0.479 54 M N -0.174 119.183 119.600 -0.406 0.000 2.086 54 M HA -0.195 4.264 4.480 -0.035 0.000 0.261 54 M C 2.014 178.088 176.300 -0.378 0.000 1.067 54 M CA 1.755 56.663 55.300 -0.654 0.000 1.116 54 M CB -0.297 31.854 32.600 -0.748 0.000 1.348 54 M HN 0.117 nan 8.290 nan 0.000 0.407 55 I N 1.106 121.520 120.570 -0.259 0.000 2.163 55 I HA -0.324 3.826 4.170 -0.035 0.000 0.243 55 I C 2.024 178.009 176.117 -0.221 0.000 1.085 55 I CA 1.510 62.686 61.300 -0.207 0.000 1.347 55 I CB -2.179 35.759 38.000 -0.103 0.000 1.044 55 I HN 0.410 nan 8.210 nan 0.000 0.408 56 N N 1.071 119.633 118.700 -0.230 0.000 2.104 56 N HA -0.131 4.588 4.740 -0.035 0.000 0.190 56 N C 2.023 177.368 175.510 -0.275 0.000 1.024 56 N CA 1.559 54.464 53.050 -0.241 0.000 0.853 56 N CB -0.302 38.020 38.487 -0.275 0.000 1.008 56 N HN 0.280 nan 8.380 nan 0.000 0.424 57 S N 1.042 116.532 115.700 -0.350 0.000 2.399 57 S HA 0.035 4.484 4.470 -0.035 0.000 0.231 57 S C 2.117 176.583 174.600 -0.224 0.000 1.022 57 S CA 0.500 58.536 58.200 -0.273 0.000 0.983 57 S CB -0.129 62.932 63.200 -0.232 0.000 0.803 57 S HN 0.261 nan 8.310 nan 0.000 0.480 58 L N 0.871 121.928 121.223 -0.277 0.000 2.141 58 L HA -0.038 4.281 4.340 -0.035 0.000 0.209 58 L C 2.139 178.868 176.870 -0.235 0.000 1.094 58 L CA 0.844 55.496 54.840 -0.312 0.000 0.763 58 L CB -0.462 41.331 42.059 -0.444 0.000 0.908 58 L HN 0.299 nan 8.230 nan 0.000 0.437 59 L N -0.672 120.434 121.223 -0.194 0.000 2.056 59 L HA -0.212 4.107 4.340 -0.035 0.000 0.207 59 L C 2.588 179.376 176.870 -0.136 0.000 1.078 59 L CA 1.262 56.014 54.840 -0.146 0.000 0.749 59 L CB -0.465 41.519 42.059 -0.126 0.000 0.901 59 L HN 0.296 nan 8.230 nan 0.000 0.433 60 E N 0.278 120.393 120.200 -0.141 0.000 2.077 60 E HA -0.266 4.063 4.350 -0.035 0.000 0.193 60 E C 2.200 178.728 176.600 -0.120 0.000 0.989 60 E CA 1.181 57.513 56.400 -0.114 0.000 0.800 60 E CB -0.023 29.616 29.700 -0.101 0.000 0.746 60 E HN 0.261 nan 8.360 nan 0.000 0.452 61 L N 1.419 122.548 121.223 -0.156 0.000 2.083 61 L HA -0.195 4.124 4.340 -0.035 0.000 0.209 61 L C 1.850 178.595 176.870 -0.208 0.000 1.083 61 L CA 2.213 56.935 54.840 -0.198 0.000 0.752 61 L CB -0.416 41.464 42.059 -0.298 0.000 0.899 61 L HN 0.076 nan 8.230 nan 0.000 0.433 62 D N -1.076 119.214 120.400 -0.184 0.000 2.178 62 D HA -0.204 4.415 4.640 -0.035 0.000 0.201 62 D C 1.607 177.835 176.300 -0.120 0.000 0.980 62 D CA 1.308 55.219 54.000 -0.148 0.000 0.842 62 D CB 0.029 40.760 40.800 -0.114 0.000 0.948 62 D HN 0.423 nan 8.370 nan 0.000 0.472 63 D N 0.179 120.515 120.400 -0.106 0.000 2.117 63 D HA -0.118 4.501 4.640 -0.035 0.000 0.198 63 D C 1.958 178.206 176.300 -0.087 0.000 0.982 63 D CA 0.705 54.655 54.000 -0.083 0.000 0.828 63 D CB -0.269 40.488 40.800 -0.071 0.000 0.967 63 D HN 0.280 nan 8.370 nan 0.000 0.464 64 E N 0.395 120.535 120.200 -0.100 0.000 2.160 64 E HA -0.105 4.225 4.350 -0.035 0.000 0.195 64 E C 2.390 178.906 176.600 -0.140 0.000 0.991 64 E CA 0.316 56.657 56.400 -0.098 0.000 0.810 64 E CB -0.210 29.435 29.700 -0.092 0.000 0.742 64 E HN 0.378 nan 8.360 nan 0.000 0.466 65 L N 0.042 121.151 121.223 -0.191 0.000 2.156 65 L HA -0.066 4.253 4.340 -0.035 0.000 0.208 65 L C 2.530 179.315 176.870 -0.141 0.000 1.095 65 L CA 0.733 55.419 54.840 -0.258 0.000 0.770 65 L CB -0.170 41.722 42.059 -0.279 0.000 0.914 65 L HN 0.003 nan 8.230 nan 0.000 0.439 66 R N 0.239 120.683 120.500 -0.093 0.000 2.148 66 R HA -0.100 4.219 4.340 -0.035 0.000 0.223 66 R C 1.763 178.042 176.300 -0.034 0.000 1.088 66 R CA 0.777 56.847 56.100 -0.051 0.000 0.985 66 R CB -0.058 30.216 30.300 -0.044 0.000 0.880 66 R HN 0.288 nan 8.270 nan 0.000 0.451 67 K N 0.507 120.881 120.400 -0.042 0.000 2.525 67 K HA -0.019 4.280 4.320 -0.035 0.000 0.192 67 K C 0.667 177.265 176.600 -0.004 0.000 1.029 67 K CA 0.707 56.981 56.287 -0.022 0.000 1.029 67 K CB 0.308 32.793 32.500 -0.025 0.000 0.814 67 K HN 0.057 nan 8.250 nan 0.000 0.503 68 K N -0.176 120.221 120.400 -0.005 0.000 2.592 68 K HA 0.113 4.412 4.320 -0.035 0.000 0.203 68 K C 0.090 176.730 176.600 0.068 0.000 1.070 68 K CA 0.039 56.354 56.287 0.047 0.000 1.062 68 K CB 1.487 34.033 32.500 0.076 0.000 0.814 68 K HN 0.190 nan 8.250 nan 0.000 0.502 69 G N 1.809 110.631 108.800 0.037 0.000 2.323 69 G HA2 -0.272 3.667 3.960 -0.035 0.000 0.292 69 G HA3 -0.272 3.667 3.960 -0.035 0.000 0.292 69 G C -0.063 174.873 174.900 0.060 0.000 1.040 69 G CA 1.010 46.137 45.100 0.045 0.000 0.942 69 G HN 0.380 nan 8.290 nan 0.000 0.506 70 S N -0.888 114.833 115.700 0.035 0.000 2.973 70 S HA 0.935 5.385 4.470 -0.035 0.000 0.317 70 S C -0.253 174.345 174.600 -0.005 0.000 1.196 70 S CA 0.428 58.654 58.200 0.044 0.000 0.894 70 S CB 1.374 64.619 63.200 0.074 0.000 1.292 70 S HN 1.693 nan 8.310 nan 0.000 0.614 71 R N -0.063 120.433 120.500 -0.007 0.000 2.828 71 R HA 0.481 4.800 4.340 -0.035 0.000 0.280 71 R C -2.239 174.063 176.300 0.002 0.000 1.020 71 R CA -0.891 55.193 56.100 -0.026 0.000 0.855 71 R CB -0.131 30.163 30.300 -0.010 0.000 1.278 71 R HN 0.502 nan 8.270 nan 0.000 0.495 72 L N 2.057 123.270 121.223 -0.017 0.000 2.410 72 L HA 0.302 4.621 4.340 -0.035 0.000 0.273 72 L C -0.653 176.260 176.870 0.072 0.000 1.144 72 L CA 0.196 55.056 54.840 0.034 0.000 0.863 72 L CB 0.495 42.539 42.059 -0.026 0.000 1.140 72 L HN 0.549 nan 8.230 nan 0.000 0.463 73 N N 4.946 123.731 118.700 0.143 0.000 2.462 73 N HA 0.224 4.944 4.740 -0.035 0.000 0.242 73 N C -1.011 174.531 175.510 0.053 0.000 1.010 73 N CA -0.302 52.789 53.050 0.069 0.000 0.939 73 N CB 1.529 40.132 38.487 0.194 0.000 1.127 73 N HN 0.341 nan 8.380 nan 0.000 0.509 74 V N 3.531 123.371 119.914 -0.122 0.000 2.472 74 V HA 0.534 4.634 4.120 -0.035 0.000 0.290 74 V C -0.236 175.601 176.094 -0.427 0.000 1.037 74 V CA -0.391 61.903 62.300 -0.009 0.000 0.908 74 V CB 0.573 32.515 31.823 0.198 0.000 0.985 74 V HN 0.398 nan 8.190 nan 0.000 0.454 75 F N 3.144 123.153 119.950 0.100 0.000 2.620 75 F HA 0.696 5.203 4.527 -0.033 0.000 0.320 75 F C -0.632 175.233 175.800 0.109 0.000 1.069 75 F CA -0.779 57.188 58.000 -0.056 0.000 0.953 75 F CB 2.032 40.927 39.000 -0.174 0.000 1.322 75 F HN 0.403 nan 8.300 nan 0.000 0.479 76 F N 0.634 120.652 119.950 0.113 0.000 2.565 76 F HA 0.822 5.328 4.527 -0.035 0.000 0.313 76 F C -0.115 175.774 175.800 0.150 0.000 1.091 76 F CA -0.348 57.742 58.000 0.151 0.000 0.915 76 F CB 1.762 40.814 39.000 0.087 0.000 1.208 76 F HN 0.724 nan 8.300 nan 0.000 0.453 77 G N 3.893 112.217 108.800 -0.793 0.000 2.347 77 G HA2 0.042 3.981 3.960 -0.035 0.000 0.341 77 G HA3 0.042 3.981 3.960 -0.035 0.000 0.341 77 G C -1.686 173.022 174.900 -0.320 0.000 1.287 77 G CA -1.175 43.617 45.100 -0.514 0.000 0.984 77 G HN 0.710 nan 8.290 nan 0.000 0.526 78 E N 0.626 120.711 120.200 -0.192 0.000 2.324 78 E HA 0.429 4.758 4.350 -0.035 0.000 0.271 78 E C 1.578 178.107 176.600 -0.117 0.000 1.028 78 E CA 0.184 56.509 56.400 -0.124 0.000 0.890 78 E CB 1.470 31.117 29.700 -0.088 0.000 1.004 78 E HN 0.958 nan 8.360 nan 0.000 0.431 79 A N 5.299 128.055 122.820 -0.106 0.000 1.894 79 A HA -0.351 3.948 4.320 -0.035 0.000 0.220 79 A C 1.995 179.506 177.584 -0.121 0.000 1.237 79 A CA 2.339 54.314 52.037 -0.104 0.000 0.660 79 A CB -0.634 18.305 19.000 -0.102 0.000 0.835 79 A HN 0.851 nan 8.150 nan 0.000 0.461 80 E N 0.358 120.471 120.200 -0.145 0.000 2.058 80 E HA -0.268 4.061 4.350 -0.035 0.000 0.194 80 E C 1.830 178.345 176.600 -0.142 0.000 0.997 80 E CA 1.769 58.075 56.400 -0.157 0.000 0.801 80 E CB -0.578 29.023 29.700 -0.166 0.000 0.746 80 E HN 0.739 nan 8.360 nan 0.000 0.450 81 K N 0.691 121.016 120.400 -0.125 0.000 2.097 81 K HA -0.025 4.275 4.320 -0.035 0.000 0.205 81 K C 2.390 178.910 176.600 -0.133 0.000 1.050 81 K CA 1.154 57.370 56.287 -0.118 0.000 0.938 81 K CB -0.058 32.387 32.500 -0.091 0.000 0.718 81 K HN -0.029 nan 8.250 nan 0.000 0.442 82 V N 0.981 120.820 119.914 -0.125 0.000 2.261 82 V HA -0.236 3.863 4.120 -0.035 0.000 0.246 82 V C 2.265 178.138 176.094 -0.369 0.000 1.047 82 V CA 1.505 63.724 62.300 -0.135 0.000 1.015 82 V CB -0.347 31.385 31.823 -0.152 0.000 0.642 82 V HN 0.071 nan 8.190 nan 0.000 0.446 83 V N -0.228 119.487 119.914 -0.331 0.000 2.252 83 V HA -0.323 3.776 4.120 -0.035 0.000 0.249 83 V C 2.705 178.639 176.094 -0.266 0.000 1.056 83 V CA 2.542 64.673 62.300 -0.282 0.000 1.022 83 V CB -0.883 30.928 31.823 -0.019 0.000 0.641 83 V HN 0.631 nan 8.190 nan 0.000 0.445 84 S N -0.294 115.285 115.700 -0.201 0.000 2.368 84 S HA -0.272 4.177 4.470 -0.035 0.000 0.226 84 S C 2.153 176.613 174.600 -0.234 0.000 1.044 84 S CA 2.104 60.199 58.200 -0.176 0.000 1.062 84 S CB -0.249 62.858 63.200 -0.154 0.000 0.931 84 S HN 0.615 nan 8.310 nan 0.000 0.440 85 R N -0.878 119.423 120.500 -0.332 0.000 2.073 85 R HA 0.012 4.331 4.340 -0.035 0.000 0.229 85 R C 1.976 177.897 176.300 -0.631 0.000 1.120 85 R CA 1.535 57.323 56.100 -0.520 0.000 0.967 85 R CB -0.538 29.305 30.300 -0.762 0.000 0.862 85 R HN 0.503 nan 8.270 nan 0.000 0.436 86 F N -0.892 118.778 119.950 -0.467 0.000 2.505 86 F HA 0.153 4.660 4.527 -0.032 0.000 0.289 86 F C 1.200 176.852 175.800 -0.247 0.000 1.101 86 F CA 0.211 57.934 58.000 -0.462 0.000 1.446 86 F CB 0.151 38.677 39.000 -0.789 0.000 1.123 86 F HN -0.155 nan 8.300 nan 0.000 0.564 87 F N 0.431 120.397 119.950 0.028 0.000 2.641 87 F HA 0.182 4.687 4.527 -0.035 0.000 0.302 87 F C 1.344 177.143 175.800 -0.001 0.000 1.098 87 F CA -1.081 56.922 58.000 0.005 0.000 1.318 87 F CB -1.902 37.079 39.000 -0.032 0.000 1.035 87 F HN -0.001 nan 8.300 nan 0.000 0.551 88 N N 1.215 119.975 118.700 0.099 0.000 2.334 88 N HA -0.234 4.485 4.740 -0.035 0.000 0.187 88 N C 1.004 176.554 175.510 0.067 0.000 1.016 88 N CA 1.422 54.501 53.050 0.049 0.000 0.879 88 N CB -0.526 37.954 38.487 -0.011 0.000 0.965 88 N HN 0.270 nan 8.380 nan 0.000 0.438 89 K N -0.271 120.187 120.400 0.096 0.000 2.373 89 K HA 0.231 4.530 4.320 -0.035 0.000 0.202 89 K C -0.174 176.482 176.600 0.092 0.000 1.025 89 K CA -0.244 56.092 56.287 0.082 0.000 1.115 89 K CB 0.866 33.412 32.500 0.077 0.000 0.858 89 K HN 0.039 nan 8.250 nan 0.000 0.525 90 V N 1.443 121.426 119.914 0.114 0.000 2.953 90 V HA -0.034 4.065 4.120 -0.035 0.000 0.304 90 V C 0.595 176.736 176.094 0.078 0.000 1.073 90 V CA 0.333 62.690 62.300 0.095 0.000 1.064 90 V CB 1.460 33.331 31.823 0.080 0.000 1.047 90 V HN 0.141 nan 8.190 nan 0.000 0.478 91 D N 2.128 122.573 120.400 0.075 0.000 2.110 91 D HA 0.248 4.867 4.640 -0.035 0.000 0.202 91 D C 0.315 176.661 176.300 0.075 0.000 0.975 91 D CA 1.734 55.777 54.000 0.073 0.000 0.839 91 D CB 0.027 40.874 40.800 0.078 0.000 0.996 91 D HN 0.754 nan 8.370 nan 0.000 0.464 92 A N -0.674 122.207 122.820 0.103 0.000 2.566 92 A HA 0.731 5.030 4.320 -0.035 0.000 0.292 92 A C -1.423 176.236 177.584 0.125 0.000 1.112 92 A CA -0.559 51.530 52.037 0.087 0.000 0.707 92 A CB 1.403 20.457 19.000 0.091 0.000 1.302 92 A HN 0.055 nan 8.150 nan 0.000 0.409 93 I N 0.777 121.391 120.570 0.073 0.000 2.499 93 I HA 0.393 4.542 4.170 -0.035 0.000 0.288 93 I C -1.626 174.515 176.117 0.039 0.000 1.048 93 I CA -0.306 61.079 61.300 0.141 0.000 1.062 93 I CB 1.812 39.936 38.000 0.207 0.000 1.238 93 I HN 0.641 nan 8.210 nan 0.000 0.426 94 Y N 5.548 125.889 120.300 0.068 0.000 2.446 94 Y HA 0.747 5.277 4.550 -0.034 0.000 0.338 94 Y C 0.172 176.059 175.900 -0.021 0.000 1.055 94 Y CA -0.745 57.421 58.100 0.111 0.000 1.101 94 Y CB 2.037 40.698 38.460 0.335 0.000 1.221 94 Y HN 0.322 nan 8.280 nan 0.000 0.460 95 V N -0.877 119.101 119.914 0.107 0.000 3.230 95 V HA 0.592 4.691 4.120 -0.035 0.000 0.302 95 V C -1.655 174.503 176.094 0.106 0.000 1.421 95 V CA -1.381 60.887 62.300 -0.054 0.000 1.065 95 V CB 2.300 34.049 31.823 -0.123 0.000 1.097 95 V HN 0.754 nan 8.190 nan 0.000 0.460 96 N N 1.504 120.231 118.700 0.044 0.000 2.446 96 N HA 0.441 5.160 4.740 -0.035 0.000 0.265 96 N C -0.645 174.794 175.510 -0.118 0.000 0.975 96 N CA -0.686 52.336 53.050 -0.046 0.000 0.928 96 N CB 1.457 39.820 38.487 -0.206 0.000 1.160 96 N HN 0.956 nan 8.380 nan 0.000 0.495 97 E N 1.464 121.558 120.200 -0.177 0.000 2.436 97 E HA 0.015 4.345 4.350 -0.035 0.000 0.262 97 E C -0.826 175.569 176.600 -0.342 0.000 1.063 97 E CA -0.037 56.218 56.400 -0.242 0.000 0.944 97 E CB 0.845 30.363 29.700 -0.304 0.000 0.950 97 E HN 0.349 nan 8.360 nan 0.000 0.444 98 D N 0.563 120.735 120.400 -0.380 0.000 2.654 98 D HA 0.227 4.846 4.640 -0.035 0.000 0.255 98 D C -0.924 174.857 176.300 -0.865 0.000 1.101 98 D CA -0.814 52.934 54.000 -0.421 0.000 1.116 98 D CB 0.877 41.659 40.800 -0.030 0.000 1.348 98 D HN 0.572 nan 8.370 nan 0.000 0.609 99 Y N -0.614 119.707 120.300 0.035 0.000 2.719 99 Y HA 0.200 4.729 4.550 -0.035 0.000 0.251 99 Y C 0.391 176.402 175.900 0.184 0.000 1.159 99 Y CA -0.521 57.605 58.100 0.042 0.000 1.166 99 Y CB 0.512 38.890 38.460 -0.137 0.000 1.219 99 Y HN 0.090 nan 8.280 nan 0.000 0.551 100 T N -4.012 110.649 114.554 0.178 0.000 2.918 100 T HA 0.346 4.675 4.350 -0.035 0.000 0.286 100 T C -2.098 172.662 174.700 0.101 0.000 1.026 100 T CA -2.489 59.694 62.100 0.139 0.000 1.031 100 T CB 2.412 71.253 68.868 -0.044 0.000 1.046 100 T HN -0.280 nan 8.240 nan 0.000 0.479 101 P HA -0.145 nan 4.420 nan 0.000 0.217 101 P C 1.222 178.541 177.300 0.033 0.000 1.162 101 P CA 1.021 64.156 63.100 0.059 0.000 0.901 101 P CB -0.137 31.592 31.700 0.049 0.000 0.793 102 F N 0.012 119.895 119.950 -0.111 0.000 2.126 102 F HA -0.217 4.289 4.527 -0.035 0.000 0.299 102 F C 2.480 178.239 175.800 -0.069 0.000 1.096 102 F CA 2.041 59.982 58.000 -0.098 0.000 1.255 102 F CB -0.848 38.072 39.000 -0.132 0.000 0.997 102 F HN -0.120 nan 8.300 nan 0.000 0.479 103 S N 0.183 115.908 115.700 0.041 0.000 2.383 103 S HA -0.128 4.321 4.470 -0.035 0.000 0.227 103 S C 2.047 176.580 174.600 -0.112 0.000 1.026 103 S CA 1.496 59.667 58.200 -0.048 0.000 0.981 103 S CB -0.580 62.649 63.200 0.049 0.000 0.818 103 S HN 0.447 nan 8.310 nan 0.000 0.472 104 I N 1.813 122.350 120.570 -0.054 0.000 2.252 104 I HA -0.127 4.022 4.170 -0.035 0.000 0.245 104 I C 2.755 178.823 176.117 -0.081 0.000 1.102 104 I CA 1.403 62.685 61.300 -0.030 0.000 1.385 104 I CB -0.372 37.654 38.000 0.043 0.000 1.064 104 I HN 0.463 nan 8.210 nan 0.000 0.414 105 S N 0.993 116.614 115.700 -0.131 0.000 2.406 105 S HA -0.205 4.244 4.470 -0.035 0.000 0.228 105 S C 2.166 176.630 174.600 -0.228 0.000 1.020 105 S CA 0.839 58.947 58.200 -0.154 0.000 0.965 105 S CB -0.454 62.659 63.200 -0.144 0.000 0.798 105 S HN 0.428 nan 8.310 nan 0.000 0.488 106 R N 1.279 121.568 120.500 -0.351 0.000 2.096 106 R HA -0.097 4.222 4.340 -0.035 0.000 0.235 106 R C 1.163 177.313 176.300 -0.251 0.000 1.127 106 R CA 1.962 57.830 56.100 -0.387 0.000 0.968 106 R CB -0.500 29.447 30.300 -0.589 0.000 0.861 106 R HN 0.333 nan 8.270 nan 0.000 0.440 107 D N 0.279 120.578 120.400 -0.168 0.000 2.194 107 D HA -0.088 4.531 4.640 -0.035 0.000 0.204 107 D C 1.583 177.791 176.300 -0.153 0.000 0.964 107 D CA 1.076 55.022 54.000 -0.089 0.000 0.846 107 D CB 0.010 40.863 40.800 0.088 0.000 0.962 107 D HN 0.418 nan 8.370 nan 0.000 0.490 108 E N 0.717 120.846 120.200 -0.118 0.000 2.077 108 E HA -0.146 4.183 4.350 -0.035 0.000 0.193 108 E C 1.870 178.367 176.600 -0.172 0.000 0.989 108 E CA 0.819 57.152 56.400 -0.111 0.000 0.800 108 E CB 0.013 29.665 29.700 -0.080 0.000 0.746 108 E HN 0.275 nan 8.360 nan 0.000 0.452 109 K N 0.582 120.868 120.400 -0.190 0.000 2.057 109 K HA -0.094 4.206 4.320 -0.035 0.000 0.206 109 K C 2.199 178.645 176.600 -0.258 0.000 1.050 109 K CA 0.972 57.142 56.287 -0.194 0.000 0.935 109 K CB -0.131 32.260 32.500 -0.181 0.000 0.715 109 K HN 0.153 nan 8.250 nan 0.000 0.439 110 I N 0.768 121.123 120.570 -0.357 0.000 2.361 110 I HA -0.255 3.894 4.170 -0.035 0.000 0.251 110 I C 2.707 178.434 176.117 -0.649 0.000 1.133 110 I CA 0.967 61.966 61.300 -0.501 0.000 1.413 110 I CB -0.231 37.377 38.000 -0.652 0.000 1.073 110 I HN 0.165 nan 8.210 nan 0.000 0.424 111 R N 1.529 121.633 120.500 -0.659 0.000 2.073 111 R HA -0.176 4.143 4.340 -0.035 0.000 0.234 111 R C 2.304 178.465 176.300 -0.231 0.000 1.134 111 R CA 1.501 57.331 56.100 -0.449 0.000 0.952 111 R CB -0.029 30.165 30.300 -0.177 0.000 0.850 111 R HN 0.223 nan 8.270 nan 0.000 0.433 112 K N -0.161 120.127 120.400 -0.187 0.000 2.009 112 K HA -0.134 4.166 4.320 -0.035 0.000 0.210 112 K C 1.993 178.519 176.600 -0.124 0.000 1.049 112 K CA 1.832 58.043 56.287 -0.126 0.000 0.929 112 K CB -0.187 32.246 32.500 -0.111 0.000 0.714 112 K HN 0.069 nan 8.250 nan 0.000 0.440 113 V N 0.958 120.779 119.914 -0.154 0.000 2.469 113 V HA -0.314 3.786 4.120 -0.035 0.000 0.251 113 V C 2.383 178.411 176.094 -0.110 0.000 1.064 113 V CA 1.473 63.695 62.300 -0.130 0.000 1.066 113 V CB -0.502 31.233 31.823 -0.147 0.000 0.667 113 V HN 0.449 nan 8.190 nan 0.000 0.461 114 C N -0.326 118.890 119.300 -0.141 0.000 2.457 114 C HA -0.090 4.349 4.460 -0.035 0.000 0.278 114 C C 2.679 177.641 174.990 -0.046 0.000 1.309 114 C CA 0.779 59.745 59.018 -0.086 0.000 1.735 114 C CB -0.780 26.897 27.740 -0.105 0.000 1.992 114 C HN 0.619 nan 8.230 nan 0.000 0.493 115 E N 0.564 120.732 120.200 -0.054 0.000 2.106 115 E HA -0.153 4.176 4.350 -0.035 0.000 0.192 115 E C 1.276 177.858 176.600 -0.030 0.000 0.984 115 E CA 0.842 57.222 56.400 -0.033 0.000 0.806 115 E CB -0.141 29.537 29.700 -0.035 0.000 0.750 115 E HN 0.684 nan 8.360 nan 0.000 0.458 116 E N 0.436 120.611 120.200 -0.041 0.000 2.296 116 E HA 0.076 4.405 4.350 -0.035 0.000 0.196 116 E C 0.200 176.782 176.600 -0.030 0.000 1.143 116 E CA -0.082 56.297 56.400 -0.036 0.000 1.145 116 E CB 0.158 29.831 29.700 -0.045 0.000 1.215 116 E HN 0.182 nan 8.360 nan 0.000 0.447 117 N N -0.744 117.943 118.700 -0.022 0.000 1.899 117 N HA 0.008 4.727 4.740 -0.035 0.000 0.223 117 N C 0.555 176.066 175.510 0.002 0.000 1.411 117 N CA 0.566 53.609 53.050 -0.011 0.000 0.737 117 N CB 1.601 40.081 38.487 -0.011 0.000 1.100 117 N HN 0.268 nan 8.380 nan 0.000 0.527 118 G N 2.089 110.889 108.800 -0.000 0.000 2.198 118 G HA2 -0.257 3.682 3.960 -0.035 0.000 0.257 118 G HA3 -0.257 3.682 3.960 -0.035 0.000 0.257 118 G C -0.111 174.799 174.900 0.018 0.000 1.042 118 G CA 0.189 45.294 45.100 0.008 0.000 0.791 118 G HN 0.310 nan 8.290 nan 0.000 0.502 119 I N 0.305 120.887 120.570 0.019 0.000 2.336 119 I HA 0.306 4.455 4.170 -0.035 0.000 0.292 119 I C 0.667 176.805 176.117 0.036 0.000 0.991 119 I CA -0.679 60.642 61.300 0.035 0.000 1.227 119 I CB 1.562 39.591 38.000 0.047 0.000 1.366 119 I HN 0.141 nan 8.210 nan 0.000 0.466 120 E N 5.343 125.559 120.200 0.026 0.000 2.316 120 E HA 0.132 4.461 4.350 -0.035 0.000 0.275 120 E C -1.426 175.183 176.600 0.014 0.000 1.029 120 E CA -0.351 56.047 56.400 -0.002 0.000 0.871 120 E CB 0.882 30.555 29.700 -0.045 0.000 1.022 120 E HN 0.350 nan 8.360 nan 0.000 0.418 121 F N 5.156 125.004 119.950 -0.170 0.000 2.347 121 F HA 0.328 4.834 4.527 -0.035 0.000 0.366 121 F C -0.884 174.747 175.800 -0.280 0.000 1.107 121 F CA -0.873 57.007 58.000 -0.200 0.000 1.058 121 F CB 0.561 39.476 39.000 -0.141 0.000 1.236 121 F HN 0.198 nan 8.300 nan 0.000 0.456 122 K N 5.866 125.779 120.400 -0.812 0.000 2.339 122 K HA 0.767 5.067 4.320 -0.035 0.000 0.264 122 K C -0.876 175.137 176.600 -0.977 0.000 0.986 122 K CA -0.826 54.925 56.287 -0.894 0.000 0.866 122 K CB 1.757 33.748 32.500 -0.848 0.000 1.103 122 K HN 0.577 nan 8.250 nan 0.000 0.441 123 A N 3.462 125.678 122.820 -1.007 0.000 2.337 123 A HA 0.705 5.004 4.320 -0.035 0.000 0.329 123 A C -1.406 175.730 177.584 -0.746 0.000 1.146 123 A CA -0.568 51.042 52.037 -0.713 0.000 0.800 123 A CB 0.496 19.153 19.000 -0.572 0.000 1.220 123 A HN 0.653 nan 8.150 nan 0.000 0.472 124 Y N 0.002 120.199 120.300 -0.172 0.000 2.570 124 Y HA 0.426 4.956 4.550 -0.034 0.000 0.345 124 Y C 0.327 176.175 175.900 -0.088 0.000 1.014 124 Y CA -0.685 57.350 58.100 -0.108 0.000 1.063 124 Y CB 1.697 40.142 38.460 -0.026 0.000 1.272 124 Y HN 0.687 nan 8.280 nan 0.000 0.477 125 E N 0.845 121.124 120.200 0.132 0.000 2.289 125 E HA 0.129 4.458 4.350 -0.035 0.000 0.278 125 E C -0.623 176.018 176.600 0.068 0.000 1.032 125 E CA 0.258 56.717 56.400 0.097 0.000 0.854 125 E CB 1.187 30.966 29.700 0.132 0.000 1.046 125 E HN 0.806 nan 8.360 nan 0.000 0.409 126 D N 1.309 121.685 120.400 -0.040 0.000 2.001 126 D HA -0.011 4.608 4.640 -0.035 0.000 0.348 126 D C 0.643 176.934 176.300 -0.016 0.000 1.074 126 D CA -0.016 53.939 54.000 -0.074 0.000 0.928 126 D CB -0.169 40.523 40.800 -0.182 0.000 1.823 126 D HN 0.514 nan 8.370 nan 0.000 0.540 127 Y N 0.864 121.276 120.300 0.186 0.000 2.333 127 Y HA 0.110 4.638 4.550 -0.036 0.000 0.290 127 Y C 0.712 176.680 175.900 0.114 0.000 1.144 127 Y CA 0.179 58.378 58.100 0.165 0.000 1.228 127 Y CB 0.136 38.721 38.460 0.209 0.000 0.985 127 Y HN -0.042 nan 8.280 nan 0.000 0.542 128 L N -0.108 121.246 121.223 0.219 0.000 2.379 128 L HA 0.080 4.399 4.340 -0.035 0.000 0.269 128 L C 0.795 177.699 176.870 0.058 0.000 1.084 128 L CA -0.459 54.437 54.840 0.093 0.000 0.802 128 L CB 0.914 42.970 42.059 -0.004 0.000 1.175 128 L HN 0.050 nan 8.230 nan 0.000 0.448 129 L N 0.790 122.018 121.223 0.008 0.000 2.270 129 L HA 0.079 4.398 4.340 -0.035 0.000 0.210 129 L C 0.982 177.842 176.870 -0.016 0.000 1.104 129 L CA 1.043 55.836 54.840 -0.079 0.000 0.804 129 L CB -0.022 41.864 42.059 -0.289 0.000 0.937 129 L HN 0.847 nan 8.230 nan 0.000 0.450 130 T N -3.470 111.131 114.554 0.078 0.000 2.907 130 T HA 0.589 4.918 4.350 -0.035 0.000 0.292 130 T C -2.766 172.003 174.700 0.114 0.000 1.043 130 T CA -2.202 59.969 62.100 0.118 0.000 1.003 130 T CB 1.556 70.549 68.868 0.208 0.000 1.084 130 T HN -0.259 nan 8.240 nan 0.000 0.483 131 P HA 0.182 nan 4.420 nan 0.000 0.267 131 P C 0.725 178.121 177.300 0.160 0.000 1.205 131 P CA -0.567 62.605 63.100 0.120 0.000 0.765 131 P CB 0.596 32.366 31.700 0.117 0.000 0.828 132 K N 1.465 121.942 120.400 0.127 0.000 2.280 132 K HA -0.137 4.163 4.320 -0.035 0.000 0.202 132 K C 1.545 178.373 176.600 0.380 0.000 1.047 132 K CA 1.788 58.183 56.287 0.180 0.000 0.942 132 K CB -0.572 31.926 32.500 -0.003 0.000 0.739 132 K HN 0.382 nan 8.250 nan 0.000 0.457 133 S N 1.674 117.555 115.700 0.302 0.000 2.419 133 S HA -0.070 4.379 4.470 -0.035 0.000 0.233 133 S C 1.857 176.640 174.600 0.305 0.000 1.016 133 S CA 0.687 59.072 58.200 0.308 0.000 0.974 133 S CB -0.619 62.708 63.200 0.213 0.000 0.786 133 S HN 0.368 nan 8.310 nan 0.000 0.492 134 L N 0.035 121.435 121.223 0.296 0.000 2.622 134 L HA 0.292 4.611 4.340 -0.035 0.000 0.233 134 L C 0.608 177.672 176.870 0.323 0.000 1.156 134 L CA 0.020 55.028 54.840 0.280 0.000 0.866 134 L CB -0.501 41.684 42.059 0.210 0.000 0.980 134 L HN 0.305 nan 8.230 nan 0.000 0.448 135 F N 1.934 122.032 119.950 0.248 0.000 2.404 135 F HA 0.238 4.744 4.527 -0.034 0.000 0.345 135 F C 0.964 176.762 175.800 -0.004 0.000 1.110 135 F CA -0.546 57.583 58.000 0.214 0.000 1.130 135 F CB 0.275 39.442 39.000 0.278 0.000 1.129 135 F HN 0.148 nan 8.300 nan 0.000 0.500 136 H N 2.946 121.587 119.070 -0.715 0.000 4.109 136 H HA 0.135 4.670 4.556 -0.034 0.000 0.229 136 H C -1.498 173.307 175.328 -0.872 0.000 1.151 136 H CA -0.655 54.963 56.048 -0.717 0.000 1.210 136 H CB -1.262 28.216 29.762 -0.473 0.000 3.352 136 H HN 0.619 nan 8.280 nan 0.000 0.593 137 H N 1.190 119.745 119.070 -0.859 0.000 2.569 137 H HA 0.335 4.870 4.556 -0.034 0.000 0.357 137 H C 1.483 176.802 175.328 -0.016 0.000 1.153 137 H CA -0.524 55.344 56.048 -0.301 0.000 1.193 137 H CB 2.007 31.665 29.762 -0.173 0.000 1.602 137 H HN 0.350 nan 8.280 nan 0.000 0.523 138 R N 2.219 122.867 120.500 0.247 0.000 2.057 138 R HA -0.035 4.284 4.340 -0.035 0.000 0.229 138 R C -0.143 176.451 176.300 0.490 0.000 1.136 138 R CA 1.290 57.612 56.100 0.370 0.000 0.952 138 R CB -0.299 30.185 30.300 0.306 0.000 0.848 138 R HN 0.765 nan 8.270 nan 0.000 0.430 139 N N -2.043 116.874 118.700 0.362 0.000 2.545 139 N HA 0.119 4.838 4.740 -0.035 0.000 0.289 139 N C -0.031 175.383 175.510 -0.161 0.000 1.279 139 N CA -0.870 52.323 53.050 0.238 0.000 0.824 139 N CB 0.812 39.444 38.487 0.240 0.000 1.395 139 N HN -0.045 nan 8.380 nan 0.000 0.526 140 F N 0.703 120.184 119.950 -0.781 0.000 2.113 140 F HA -0.155 4.352 4.527 -0.035 0.000 0.297 140 F C 2.741 178.219 175.800 -0.537 0.000 1.103 140 F CA 2.212 59.442 58.000 -1.282 0.000 1.248 140 F CB -0.636 37.252 39.000 -1.853 0.000 0.999 140 F HN 0.764 nan 8.300 nan 0.000 0.475 141 T N -2.540 111.796 114.554 -0.364 0.000 2.759 141 T HA -0.238 4.091 4.350 -0.035 0.000 0.269 141 T C 2.319 176.850 174.700 -0.283 0.000 1.042 141 T CA 1.764 63.693 62.100 -0.286 0.000 1.140 141 T CB -1.126 67.731 68.868 -0.019 0.000 0.864 141 T HN 0.329 nan 8.240 nan 0.000 0.455 142 S N 0.170 115.768 115.700 -0.169 0.000 2.356 142 S HA -0.074 4.375 4.470 -0.035 0.000 0.223 142 S C 1.649 176.110 174.600 -0.231 0.000 1.032 142 S CA 1.246 59.399 58.200 -0.079 0.000 1.005 142 S CB -0.859 62.395 63.200 0.090 0.000 0.867 142 S HN 0.573 nan 8.310 nan 0.000 0.449 143 F N 1.325 120.922 119.950 -0.588 0.000 2.069 143 F HA -0.107 4.399 4.527 -0.035 0.000 0.298 143 F C 2.065 177.380 175.800 -0.809 0.000 1.113 143 F CA 1.985 59.379 58.000 -1.010 0.000 1.214 143 F CB -1.182 37.435 39.000 -0.638 0.000 0.978 143 F HN 0.390 nan 8.300 nan 0.000 0.474 144 Y N 1.680 121.253 120.300 -1.212 0.000 2.097 144 Y HA -0.269 4.260 4.550 -0.035 0.000 0.282 144 Y C 2.294 177.672 175.900 -0.868 0.000 1.152 144 Y CA 2.363 59.714 58.100 -1.249 0.000 1.136 144 Y CB -1.310 36.378 38.460 -1.287 0.000 0.975 144 Y HN 0.249 nan 8.280 nan 0.000 0.498 145 N N -0.265 118.015 118.700 -0.700 0.000 2.094 145 N HA -0.248 4.471 4.740 -0.035 0.000 0.191 145 N C 1.888 177.089 175.510 -0.514 0.000 1.023 145 N CA 1.328 54.036 53.050 -0.569 0.000 0.857 145 N CB -0.267 38.036 38.487 -0.305 0.000 1.013 145 N HN 0.539 nan 8.380 nan 0.000 0.426 146 E N 0.650 120.566 120.200 -0.475 0.000 2.051 146 E HA -0.077 4.252 4.350 -0.035 0.000 0.189 146 E C 1.924 178.269 176.600 -0.426 0.000 0.979 146 E CA 0.545 56.745 56.400 -0.332 0.000 0.803 146 E CB 0.135 29.762 29.700 -0.122 0.000 0.761 146 E HN 0.047 nan 8.360 nan 0.000 0.451 147 V N 0.714 120.212 119.914 -0.692 0.000 2.788 147 V HA -0.143 3.956 4.120 -0.035 0.000 0.251 147 V C 2.159 177.880 176.094 -0.621 0.000 1.068 147 V CA 1.775 63.688 62.300 -0.645 0.000 1.090 147 V CB -0.098 31.171 31.823 -0.923 0.000 0.710 147 V HN 0.497 nan 8.190 nan 0.000 0.467 148 S N -0.565 114.601 115.700 -0.890 0.000 2.469 148 S HA -0.195 4.254 4.470 -0.035 0.000 0.238 148 S C 1.808 176.153 174.600 -0.425 0.000 0.998 148 S CA 1.245 58.955 58.200 -0.816 0.000 0.957 148 S CB -0.487 61.937 63.200 -1.294 0.000 0.764 148 S HN 0.684 nan 8.310 nan 0.000 0.514 149 K N 0.851 121.029 120.400 -0.371 0.000 2.288 149 K HA 0.133 4.433 4.320 -0.035 0.000 0.201 149 K C 0.247 176.763 176.600 -0.139 0.000 1.048 149 K CA 0.335 56.491 56.287 -0.217 0.000 0.956 149 K CB -0.228 32.158 32.500 -0.191 0.000 0.746 149 K HN 0.283 nan 8.250 nan 0.000 0.461 150 V N 2.266 122.089 119.914 -0.152 0.000 2.924 150 V HA 0.015 4.114 4.120 -0.035 0.000 0.305 150 V C 0.471 176.535 176.094 -0.050 0.000 1.073 150 V CA -0.513 61.739 62.300 -0.080 0.000 1.098 150 V CB 1.083 32.862 31.823 -0.072 0.000 1.000 150 V HN 0.112 nan 8.190 nan 0.000 0.484 151 K N 2.610 123.006 120.400 -0.008 0.000 2.258 151 K HA 0.365 4.664 4.320 -0.035 0.000 0.284 151 K C -0.837 175.774 176.600 0.018 0.000 1.051 151 K CA -0.416 55.888 56.287 0.028 0.000 0.923 151 K CB 1.338 33.879 32.500 0.069 0.000 1.046 151 K HN 0.511 nan 8.250 nan 0.000 0.474 152 V N 5.172 125.062 119.914 -0.040 0.000 2.572 152 V HA 0.073 4.172 4.120 -0.035 0.000 0.291 152 V C 0.935 177.125 176.094 0.160 0.000 1.039 152 V CA -0.158 62.086 62.300 -0.094 0.000 1.055 152 V CB 0.695 32.178 31.823 -0.567 0.000 0.969 152 V HN 0.763 nan 8.190 nan 0.000 0.482 153 R N 3.652 124.227 120.500 0.126 0.000 2.623 153 R HA 0.091 4.410 4.340 -0.035 0.000 0.271 153 R C 0.082 176.526 176.300 0.240 0.000 1.043 153 R CA -0.133 56.056 56.100 0.147 0.000 1.083 153 R CB 0.447 30.802 30.300 0.091 0.000 0.974 153 R HN 0.774 nan 8.270 nan 0.000 0.436 154 E N 4.511 124.777 120.200 0.110 0.000 2.343 154 E HA 0.188 4.517 4.350 -0.035 0.000 0.269 154 E C -2.181 174.409 176.600 -0.017 0.000 1.047 154 E CA -1.831 54.532 56.400 -0.062 0.000 0.874 154 E CB 0.883 30.434 29.700 -0.248 0.000 1.033 154 E HN 0.503 nan 8.360 nan 0.000 0.409 155 P HA -0.054 nan 4.420 nan 0.000 0.268 155 P C -1.003 176.278 177.300 -0.033 0.000 1.208 155 P CA 0.391 63.501 63.100 0.016 0.000 0.777 155 P CB 0.444 32.170 31.700 0.044 0.000 0.875 156 E N -0.637 119.543 120.200 -0.033 0.000 2.396 156 E HA 0.520 4.850 4.350 -0.035 0.000 0.280 156 E C -1.741 174.818 176.600 -0.069 0.000 1.065 156 E CA -0.904 55.460 56.400 -0.060 0.000 0.831 156 E CB 1.075 30.725 29.700 -0.083 0.000 1.272 156 E HN 0.154 nan 8.360 nan 0.000 0.443 157 T N 1.897 116.407 114.554 -0.074 0.000 2.921 157 T HA 0.451 4.780 4.350 -0.035 0.000 0.297 157 T C -0.753 173.885 174.700 -0.102 0.000 1.013 157 T CA -0.687 61.366 62.100 -0.079 0.000 0.990 157 T CB 1.171 70.020 68.868 -0.033 0.000 1.023 157 T HN 0.429 nan 8.240 nan 0.000 0.447 158 M N 2.256 121.770 119.600 -0.144 0.000 2.342 158 M HA 0.411 4.870 4.480 -0.035 0.000 0.332 158 M C 0.320 176.540 176.300 -0.132 0.000 1.166 158 M CA -0.415 54.790 55.300 -0.157 0.000 1.086 158 M CB 0.719 33.184 32.600 -0.225 0.000 1.541 158 M HN 0.490 nan 8.290 nan 0.000 0.462 159 E N 0.105 120.235 120.200 -0.117 0.000 2.277 159 E HA 0.699 5.029 4.350 -0.035 0.000 0.274 159 E C -0.133 176.376 176.600 -0.151 0.000 1.022 159 E CA -0.376 55.964 56.400 -0.101 0.000 0.853 159 E CB 1.362 31.022 29.700 -0.067 0.000 1.086 159 E HN 0.828 nan 8.360 nan 0.000 0.397 160 G N 0.416 109.109 108.800 -0.177 0.000 2.588 160 G HA2 0.353 4.293 3.960 -0.035 0.000 0.281 160 G HA3 0.353 4.293 3.960 -0.035 0.000 0.281 160 G C -1.268 173.493 174.900 -0.232 0.000 1.223 160 G CA -0.480 44.477 45.100 -0.237 0.000 0.871 160 G HN 0.355 nan 8.290 nan 0.000 0.492 161 S N -0.438 115.085 115.700 -0.295 0.000 2.647 161 S HA 0.631 5.080 4.470 -0.035 0.000 0.300 161 S C -1.560 172.899 174.600 -0.235 0.000 1.129 161 S CA -0.334 57.757 58.200 -0.181 0.000 1.029 161 S CB 0.959 64.112 63.200 -0.077 0.000 1.007 161 S HN 0.375 nan 8.310 nan 0.000 0.484 162 F N 2.486 122.446 119.950 0.018 0.000 2.411 162 F HA 0.411 4.920 4.527 -0.029 0.000 0.355 162 F C 0.761 176.590 175.800 0.049 0.000 1.117 162 F CA -0.588 57.437 58.000 0.042 0.000 1.139 162 F CB 0.949 39.984 39.000 0.058 0.000 1.120 162 F HN 0.464 nan 8.300 nan 0.000 0.493 163 D N 1.595 122.135 120.400 0.234 0.000 2.494 163 D HA 0.750 5.369 4.640 -0.035 0.000 0.259 163 D C -1.148 175.259 176.300 0.178 0.000 1.109 163 D CA -0.257 53.841 54.000 0.164 0.000 1.040 163 D CB 1.829 42.697 40.800 0.114 0.000 1.175 163 D HN 0.182 nan 8.370 nan 0.000 0.584 164 V N -0.510 119.487 119.914 0.139 0.000 3.130 164 V HA 0.534 4.633 4.120 -0.035 0.000 0.310 164 V C -0.559 175.613 176.094 0.131 0.000 1.158 164 V CA -0.757 61.622 62.300 0.132 0.000 1.029 164 V CB 2.361 34.242 31.823 0.097 0.000 1.057 164 V HN 0.642 nan 8.190 nan 0.000 0.436 165 T N 1.225 115.863 114.554 0.140 0.000 2.833 165 T HA 0.231 4.560 4.350 -0.035 0.000 0.297 165 T C 0.309 175.070 174.700 0.103 0.000 1.015 165 T CA -0.346 61.849 62.100 0.158 0.000 0.963 165 T CB 1.148 70.175 68.868 0.264 0.000 0.955 165 T HN 0.719 nan 8.240 nan 0.000 0.449 166 D N 1.816 122.270 120.400 0.089 0.000 2.133 166 D HA -0.150 4.469 4.640 -0.035 0.000 0.195 166 D C 2.346 178.672 176.300 0.042 0.000 0.997 166 D CA 1.740 55.774 54.000 0.058 0.000 0.840 166 D CB -0.099 40.737 40.800 0.059 0.000 0.947 166 D HN 0.605 nan 8.370 nan 0.000 0.452 167 S N 0.630 116.376 115.700 0.077 0.000 2.359 167 S HA -0.183 4.266 4.470 -0.035 0.000 0.223 167 S C 1.274 175.845 174.600 -0.047 0.000 1.039 167 S CA 1.093 59.335 58.200 0.069 0.000 1.042 167 S CB -0.949 62.359 63.200 0.179 0.000 0.915 167 S HN 0.318 nan 8.310 nan 0.000 0.439 168 S N 1.853 117.463 115.700 -0.150 0.000 2.542 168 S HA 0.109 4.559 4.470 -0.035 0.000 0.287 168 S C 0.322 174.715 174.600 -0.345 0.000 1.315 168 S CA -0.272 57.612 58.200 -0.526 0.000 1.037 168 S CB -0.442 62.336 63.200 -0.702 0.000 0.822 168 S HN 0.514 nan 8.310 nan 0.000 0.513 169 M N 2.416 121.768 119.600 -0.414 0.000 2.114 169 M HA 0.323 4.782 4.480 -0.035 0.000 0.280 169 M C 0.307 176.529 176.300 -0.130 0.000 1.209 169 M CA -0.683 54.485 55.300 -0.220 0.000 1.044 169 M CB 0.255 32.707 32.600 -0.246 0.000 1.404 169 M HN 0.952 nan 8.290 nan 0.000 0.499 170 N N -1.422 117.264 118.700 -0.024 0.000 2.453 170 N HA 0.408 5.127 4.740 -0.035 0.000 0.290 170 N C 0.445 176.003 175.510 0.080 0.000 1.250 170 N CA -0.971 52.087 53.050 0.013 0.000 0.815 170 N CB 0.430 38.917 38.487 -0.001 0.000 1.381 170 N HN 0.461 nan 8.380 nan 0.000 0.510 171 V N -3.266 116.679 119.914 0.052 0.000 2.511 171 V HA -0.311 3.788 4.120 -0.035 0.000 0.257 171 V C 1.183 177.308 176.094 0.051 0.000 1.088 171 V CA 2.070 64.398 62.300 0.047 0.000 1.098 171 V CB -0.867 30.940 31.823 -0.026 0.000 0.674 171 V HN 0.589 nan 8.190 nan 0.000 0.470 172 D N 0.276 120.703 120.400 0.044 0.000 2.149 172 D HA -0.224 4.396 4.640 -0.035 0.000 0.194 172 D C 1.716 178.045 176.300 0.048 0.000 1.001 172 D CA 1.907 55.924 54.000 0.028 0.000 0.849 172 D CB -0.448 40.369 40.800 0.027 0.000 0.939 172 D HN 0.628 nan 8.370 nan 0.000 0.449 173 F N 1.097 121.036 119.950 -0.018 0.000 2.154 173 F HA -0.150 4.356 4.527 -0.035 0.000 0.301 173 F C 1.958 177.770 175.800 0.019 0.000 1.087 173 F CA 1.094 59.084 58.000 -0.016 0.000 1.274 173 F CB -0.374 38.635 39.000 0.015 0.000 1.009 173 F HN -0.045 nan 8.300 nan 0.000 0.485 174 L N -0.223 120.921 121.223 -0.132 0.000 2.362 174 L HA -0.196 4.124 4.340 -0.035 0.000 0.219 174 L C 2.125 178.917 176.870 -0.130 0.000 1.134 174 L CA -0.013 54.772 54.840 -0.092 0.000 0.807 174 L CB -0.681 41.419 42.059 0.068 0.000 0.927 174 L HN 0.182 nan 8.230 nan 0.000 0.447 175 L N -0.220 120.901 121.223 -0.171 0.000 2.349 175 L HA -0.162 4.157 4.340 -0.035 0.000 0.220 175 L C 2.496 179.227 176.870 -0.232 0.000 1.130 175 L CA 1.648 56.396 54.840 -0.152 0.000 0.791 175 L CB -1.755 40.234 42.059 -0.116 0.000 0.918 175 L HN 0.303 nan 8.230 nan 0.000 0.444 176 T N -0.652 113.636 114.554 -0.443 0.000 2.788 176 T HA -0.151 4.178 4.350 -0.035 0.000 0.268 176 T C 1.586 175.973 174.700 -0.520 0.000 1.044 176 T CA 1.158 62.916 62.100 -0.570 0.000 1.139 176 T CB -0.293 68.010 68.868 -0.942 0.000 0.867 176 T HN 0.138 nan 8.240 nan 0.000 0.454 177 F N 1.134 120.976 119.950 -0.181 0.000 2.615 177 F HA 0.275 4.780 4.527 -0.037 0.000 0.297 177 F C 1.229 176.980 175.800 -0.082 0.000 1.124 177 F CA -0.095 57.841 58.000 -0.108 0.000 1.451 177 F CB -0.183 38.769 39.000 -0.080 0.000 1.103 177 F HN -0.060 nan 8.300 nan 0.000 0.569 178 K N 1.698 122.121 120.400 0.039 0.000 2.262 178 K HA 0.103 4.402 4.320 -0.035 0.000 0.288 178 K C 0.574 177.165 176.600 -0.016 0.000 1.090 178 K CA 0.044 56.338 56.287 0.012 0.000 0.918 178 K CB 0.303 32.792 32.500 -0.018 0.000 1.139 178 K HN 0.167 nan 8.250 nan 0.000 0.462 179 K N 3.155 123.549 120.400 -0.009 0.000 2.350 179 K HA 0.213 4.513 4.320 -0.035 0.000 0.196 179 K C 0.338 176.922 176.600 -0.027 0.000 1.084 179 K CA 0.204 56.473 56.287 -0.029 0.000 0.967 179 K CB 0.638 33.115 32.500 -0.038 0.000 0.950 179 K HN 0.483 nan 8.250 nan 0.000 0.512 180 I N 1.777 122.334 120.570 -0.023 0.000 2.611 180 I HA 0.160 4.309 4.170 -0.035 0.000 0.287 180 I C -1.726 174.459 176.117 0.113 0.000 1.184 180 I CA -0.481 60.821 61.300 0.003 0.000 1.054 180 I CB 1.749 39.689 38.000 -0.101 0.000 1.257 180 I HN 0.022 nan 8.210 nan 0.000 0.435 181 E N 4.398 124.711 120.200 0.188 0.000 2.277 181 E HA 0.255 4.584 4.350 -0.035 0.000 0.274 181 E C -0.475 176.363 176.600 0.396 0.000 1.022 181 E CA -0.583 55.980 56.400 0.271 0.000 0.853 181 E CB 1.818 31.604 29.700 0.144 0.000 1.086 181 E HN 0.538 nan 8.360 nan 0.000 0.397 182 S N 2.702 118.619 115.700 0.361 0.000 2.531 182 S HA 0.086 4.535 4.470 -0.035 0.000 0.279 182 S C -1.398 173.270 174.600 0.113 0.000 1.305 182 S CA -1.375 56.869 58.200 0.074 0.000 1.058 182 S CB 0.559 63.773 63.200 0.023 0.000 0.899 182 S HN 0.367 nan 8.310 nan 0.000 0.493 183 P HA -0.019 nan 4.420 nan 0.000 0.234 183 P C 0.962 178.262 177.300 0.000 0.000 1.167 183 P CA 0.295 63.427 63.100 0.053 0.000 0.763 183 P CB 0.164 31.904 31.700 0.067 0.000 0.835 184 L N -1.871 119.333 121.223 -0.032 0.000 2.554 184 L HA 0.402 4.721 4.340 -0.035 0.000 0.225 184 L C 0.132 176.671 176.870 -0.550 0.000 1.104 184 L CA 0.375 55.056 54.840 -0.264 0.000 0.866 184 L CB -0.232 41.638 42.059 -0.315 0.000 1.047 184 L HN -0.290 nan 8.230 nan 0.000 0.468 185 F N -1.719 118.263 119.950 0.052 0.000 2.613 185 F HA 0.515 5.019 4.527 -0.038 0.000 0.314 185 F C 1.150 176.982 175.800 0.054 0.000 1.075 185 F CA -0.744 57.334 58.000 0.131 0.000 0.945 185 F CB 1.433 40.623 39.000 0.317 0.000 1.310 185 F HN -0.420 nan 8.300 nan 0.000 0.467 186 R N 0.436 121.042 120.500 0.176 0.000 2.521 186 R HA 0.427 4.746 4.340 -0.035 0.000 0.289 186 R C 0.262 176.406 176.300 -0.260 0.000 0.936 186 R CA 0.160 56.247 56.100 -0.021 0.000 1.089 186 R CB 1.242 31.527 30.300 -0.026 0.000 1.348 186 R HN 0.926 nan 8.270 nan 0.000 0.536 187 G N 0.725 109.197 108.800 -0.547 0.000 2.828 187 G HA2 0.120 4.059 3.960 -0.035 0.000 0.463 187 G HA3 0.120 4.059 3.960 -0.035 0.000 0.463 187 G C 0.081 174.725 174.900 -0.427 0.000 1.394 187 G CA -0.462 43.856 45.100 -1.303 0.000 0.862 187 G HN 0.642 nan 8.290 nan 0.000 0.540 188 G N -1.315 107.290 108.800 -0.325 0.000 2.705 188 G HA2 0.214 4.153 3.960 -0.035 0.000 0.686 188 G HA3 0.214 4.153 3.960 -0.035 0.000 0.686 188 G C 0.715 175.723 174.900 0.181 0.000 1.285 188 G CA 0.791 45.867 45.100 -0.039 0.000 0.800 188 G HN 1.844 nan 8.290 nan 0.000 0.611 189 R N 0.737 121.319 120.500 0.137 0.000 2.120 189 R HA -0.033 4.286 4.340 -0.035 0.000 0.234 189 R C 2.603 178.961 176.300 0.096 0.000 1.123 189 R CA 1.869 58.060 56.100 0.153 0.000 0.975 189 R CB -0.177 30.192 30.300 0.114 0.000 0.866 189 R HN 0.574 nan 8.270 nan 0.000 0.446 190 R N 0.531 121.069 120.500 0.064 0.000 2.073 190 R HA -0.155 4.164 4.340 -0.035 0.000 0.234 190 R C 2.254 178.590 176.300 0.060 0.000 1.134 190 R CA 2.053 58.181 56.100 0.047 0.000 0.952 190 R CB -0.200 30.106 30.300 0.011 0.000 0.850 190 R HN 0.373 nan 8.270 nan 0.000 0.433 191 E N -0.804 119.433 120.200 0.062 0.000 2.106 191 E HA -0.138 4.191 4.350 -0.035 0.000 0.192 191 E C 1.861 178.437 176.600 -0.041 0.000 0.984 191 E CA 1.270 57.716 56.400 0.077 0.000 0.806 191 E CB -0.199 29.601 29.700 0.168 0.000 0.750 191 E HN 0.461 nan 8.360 nan 0.000 0.458 192 G N 1.616 110.239 108.800 -0.295 0.000 2.459 192 G HA2 -0.266 3.673 3.960 -0.035 0.000 0.217 192 G HA3 -0.266 3.673 3.960 -0.035 0.000 0.217 192 G C 1.605 176.415 174.900 -0.150 0.000 1.183 192 G CA 0.968 45.676 45.100 -0.654 0.000 0.776 192 G HN 0.235 nan 8.290 nan 0.000 0.552 193 L N -1.002 120.230 121.223 0.015 0.000 2.131 193 L HA -0.045 4.274 4.340 -0.035 0.000 0.210 193 L C 2.581 179.564 176.870 0.189 0.000 1.092 193 L CA 1.084 55.996 54.840 0.119 0.000 0.759 193 L CB -0.479 41.667 42.059 0.146 0.000 0.903 193 L HN 0.318 nan 8.230 nan 0.000 0.435 194 Y N 0.810 121.130 120.300 0.033 0.000 2.145 194 Y HA -0.243 4.294 4.550 -0.022 0.000 0.286 194 Y C 2.311 178.240 175.900 0.050 0.000 1.145 194 Y CA 1.536 59.663 58.100 0.045 0.000 1.148 194 Y CB -0.157 38.307 38.460 0.008 0.000 0.981 194 Y HN -0.010 nan 8.280 nan 0.000 0.507 195 L N -0.728 120.537 121.223 0.071 0.000 2.083 195 L HA -0.201 4.118 4.340 -0.035 0.000 0.209 195 L C 2.373 179.240 176.870 -0.005 0.000 1.083 195 L CA 0.957 55.803 54.840 0.009 0.000 0.752 195 L CB -0.700 41.412 42.059 0.087 0.000 0.899 195 L HN 0.304 nan 8.230 nan 0.000 0.433 196 L N -0.912 120.282 121.223 -0.048 0.000 2.187 196 L HA -0.229 4.090 4.340 -0.035 0.000 0.213 196 L C 2.207 178.871 176.870 -0.342 0.000 1.100 196 L CA 1.873 56.595 54.840 -0.196 0.000 0.765 196 L CB -0.667 41.254 42.059 -0.231 0.000 0.904 196 L HN 0.316 nan 8.230 nan 0.000 0.437 197 H N -0.947 118.052 119.070 -0.118 0.000 2.586 197 H HA 0.250 4.785 4.556 -0.035 0.000 0.273 197 H C 0.348 175.564 175.328 -0.187 0.000 0.997 197 H CA -0.260 55.703 56.048 -0.141 0.000 1.177 197 H CB 0.231 29.912 29.762 -0.135 0.000 1.471 197 H HN 0.299 nan 8.280 nan 0.000 0.538 198 R N 1.826 122.234 120.500 -0.153 0.000 2.543 198 R HA 0.069 4.388 4.340 -0.035 0.000 0.277 198 R C 0.001 176.212 176.300 -0.148 0.000 1.074 198 R CA -0.136 55.840 56.100 -0.206 0.000 1.076 198 R CB 0.565 30.721 30.300 -0.239 0.000 0.993 198 R HN 0.140 nan 8.270 nan 0.000 0.459 199 N N 2.715 121.337 118.700 -0.131 0.000 2.439 199 N HA 0.161 4.880 4.740 -0.035 0.000 0.249 199 N C -0.415 175.010 175.510 -0.141 0.000 1.003 199 N CA -0.197 52.786 53.050 -0.111 0.000 0.942 199 N CB 1.691 40.140 38.487 -0.063 0.000 1.115 199 N HN 0.300 nan 8.380 nan 0.000 0.505 200 V N -0.951 118.839 119.914 -0.207 0.000 3.113 200 V HA 0.513 4.612 4.120 -0.035 0.000 0.316 200 V C -0.111 175.940 176.094 -0.072 0.000 1.125 200 V CA -1.012 61.180 62.300 -0.181 0.000 1.026 200 V CB 2.286 33.914 31.823 -0.325 0.000 1.080 200 V HN 0.302 nan 8.190 nan 0.000 0.444 201 D N 1.010 121.401 120.400 -0.016 0.000 2.500 201 D HA 0.254 4.874 4.640 -0.035 0.000 0.219 201 D C 0.522 176.897 176.300 0.125 0.000 1.137 201 D CA -0.523 53.506 54.000 0.048 0.000 0.946 201 D CB 0.175 40.986 40.800 0.019 0.000 1.022 201 D HN 0.538 nan 8.370 nan 0.000 0.518 202 F N 3.088 123.031 119.950 -0.011 0.000 2.287 202 F HA -0.136 4.370 4.527 -0.035 0.000 0.301 202 F C 1.995 177.838 175.800 0.072 0.000 1.069 202 F CA 0.944 58.975 58.000 0.052 0.000 1.372 202 F CB 0.196 39.294 39.000 0.165 0.000 1.056 202 F HN 0.319 nan 8.300 nan 0.000 0.523 203 R N 0.189 120.761 120.500 0.121 0.000 2.091 203 R HA -0.086 4.234 4.340 -0.035 0.000 0.238 203 R C 1.411 177.736 176.300 0.042 0.000 1.136 203 R CA 1.197 57.330 56.100 0.056 0.000 0.959 203 R CB -0.489 29.857 30.300 0.077 0.000 0.856 203 R HN 0.290 nan 8.270 nan 0.000 0.437 204 R N 1.184 121.725 120.500 0.068 0.000 2.721 204 R HA 0.102 4.421 4.340 -0.035 0.000 0.296 204 R C 1.388 177.786 176.300 0.163 0.000 1.174 204 R CA -0.126 56.087 56.100 0.188 0.000 1.129 204 R CB 0.195 30.531 30.300 0.060 0.000 1.316 204 R HN 0.237 nan 8.270 nan 0.000 0.571 205 R N -0.172 120.291 120.500 -0.061 0.000 2.328 205 R HA -0.063 4.257 4.340 -0.035 0.000 0.207 205 R C 0.317 176.485 176.300 -0.221 0.000 1.056 205 R CA 1.210 57.207 56.100 -0.171 0.000 1.016 205 R CB 0.025 30.036 30.300 -0.480 0.000 0.872 205 R HN 0.151 nan 8.270 nan 0.000 0.471 206 D N 0.321 120.559 120.400 -0.270 0.000 2.289 206 D HA -0.058 4.561 4.640 -0.035 0.000 0.207 206 D C -0.277 175.639 176.300 -0.640 0.000 0.966 206 D CA 0.691 54.301 54.000 -0.650 0.000 0.868 206 D CB 0.062 40.235 40.800 -1.045 0.000 0.943 206 D HN 0.279 nan 8.370 nan 0.000 0.514 207 Y N 0.970 121.189 120.300 -0.135 0.000 2.539 207 Y HA 0.136 4.665 4.550 -0.035 0.000 0.352 207 Y C -1.431 174.390 175.900 -0.133 0.000 1.004 207 Y CA -1.920 56.154 58.100 -0.044 0.000 1.278 207 Y CB 0.728 39.216 38.460 0.046 0.000 1.136 207 Y HN -0.071 nan 8.280 nan 0.000 0.528 208 P HA -0.247 nan 4.420 nan 0.000 0.215 208 P C 1.385 178.647 177.300 -0.064 0.000 1.153 208 P CA 2.023 64.897 63.100 -0.377 0.000 0.853 208 P CB 0.307 31.286 31.700 -1.202 0.000 0.788 209 A N -0.405 122.475 122.820 0.100 0.000 1.940 209 A HA -0.181 4.118 4.320 -0.035 0.000 0.219 209 A C 1.306 178.979 177.584 0.149 0.000 1.176 209 A CA 1.288 53.458 52.037 0.223 0.000 0.631 209 A CB -1.042 18.096 19.000 0.229 0.000 0.814 209 A HN 0.218 nan 8.150 nan 0.000 0.446 210 E N -0.858 119.414 120.200 0.120 0.000 2.421 210 E HA 0.137 4.466 4.350 -0.035 0.000 0.253 210 E C -0.254 176.384 176.600 0.063 0.000 1.277 210 E CA -0.254 56.191 56.400 0.075 0.000 0.968 210 E CB 0.251 29.987 29.700 0.061 0.000 1.040 210 E HN 0.453 nan 8.360 nan 0.000 0.512 211 N N 0.934 119.653 118.700 0.032 0.000 2.735 211 N HA 0.108 4.827 4.740 -0.035 0.000 0.312 211 N C -0.651 174.850 175.510 -0.014 0.000 1.843 211 N CA -0.061 53.000 53.050 0.018 0.000 0.945 211 N CB 0.134 38.623 38.487 0.004 0.000 1.299 211 N HN 0.285 nan 8.380 nan 0.000 0.489 212 N N 0.942 119.645 118.700 0.005 0.000 2.295 212 N HA 0.089 4.809 4.740 -0.035 0.000 0.221 212 N C -1.071 174.459 175.510 0.034 0.000 1.129 212 N CA 0.124 53.169 53.050 -0.007 0.000 0.836 212 N CB 0.295 38.796 38.487 0.024 0.000 1.040 212 N HN 0.389 nan 8.380 nan 0.000 0.494 213 N N -0.722 118.005 118.700 0.046 0.000 2.361 213 N HA 0.220 4.939 4.740 -0.035 0.000 0.302 213 N C 0.172 175.743 175.510 0.101 0.000 1.074 213 N CA -0.595 52.565 53.050 0.183 0.000 0.850 213 N CB 0.930 39.561 38.487 0.240 0.000 1.228 213 N HN -0.022 nan 8.380 nan 0.000 0.491 214 Y N 0.910 121.347 120.300 0.228 0.000 2.509 214 Y HA 0.108 4.637 4.550 -0.036 0.000 0.293 214 Y C 0.545 176.520 175.900 0.125 0.000 1.133 214 Y CA 0.303 58.471 58.100 0.114 0.000 1.283 214 Y CB 0.017 38.528 38.460 0.085 0.000 1.001 214 Y HN 0.404 nan 8.280 nan 0.000 0.555 215 R N -0.092 120.595 120.500 0.312 0.000 3.416 215 R HA -0.234 4.086 4.340 -0.035 0.000 0.263 215 R C 0.448 176.990 176.300 0.404 0.000 1.053 215 R CA 0.314 56.558 56.100 0.239 0.000 0.705 215 R CB -1.846 28.439 30.300 -0.026 0.000 1.124 215 R HN 0.423 nan 8.270 nan 0.000 0.444 216 L N -0.735 120.720 121.223 0.385 0.000 2.477 216 L HA -0.042 4.277 4.340 -0.035 0.000 0.220 216 L C 2.233 179.273 176.870 0.284 0.000 1.106 216 L CA 0.927 55.984 54.840 0.361 0.000 0.851 216 L CB 0.037 42.269 42.059 0.289 0.000 0.994 216 L HN 0.406 nan 8.230 nan 0.000 0.462 217 S N 1.009 116.835 115.700 0.210 0.000 2.378 217 S HA -0.158 4.291 4.470 -0.035 0.000 0.229 217 S C -0.326 174.241 174.600 -0.054 0.000 1.052 217 S CA 1.462 59.708 58.200 0.077 0.000 1.084 217 S CB -2.165 61.076 63.200 0.070 0.000 0.950 217 S HN 0.305 nan 8.310 nan 0.000 0.440 218 P HA -0.135 nan 4.420 nan 0.000 0.218 218 P C 1.159 178.238 177.300 -0.368 0.000 1.149 218 P CA 1.500 64.249 63.100 -0.585 0.000 0.817 218 P CB -0.350 30.547 31.700 -1.339 0.000 0.785 219 H N -0.437 118.659 119.070 0.043 0.000 2.428 219 H HA 0.065 4.598 4.556 -0.038 0.000 0.296 219 H C 2.264 177.715 175.328 0.206 0.000 1.062 219 H CA 0.926 57.147 56.048 0.289 0.000 1.350 219 H CB -0.362 29.596 29.762 0.327 0.000 1.403 219 H HN 0.163 nan 8.280 nan 0.000 0.533 220 L N 0.633 121.989 121.223 0.220 0.000 2.044 220 L HA -0.148 4.172 4.340 -0.035 0.000 0.205 220 L C 2.665 179.566 176.870 0.052 0.000 1.075 220 L CA 1.190 56.117 54.840 0.145 0.000 0.747 220 L CB -0.270 41.849 42.059 0.099 0.000 0.903 220 L HN 0.126 nan 8.230 nan 0.000 0.435 221 K N 0.753 121.109 120.400 -0.073 0.000 2.063 221 K HA -0.195 4.104 4.320 -0.035 0.000 0.208 221 K C 1.528 177.914 176.600 -0.357 0.000 1.048 221 K CA 1.960 58.078 56.287 -0.281 0.000 0.928 221 K CB -0.458 31.785 32.500 -0.429 0.000 0.713 221 K HN 0.118 nan 8.250 nan 0.000 0.442 222 F N 0.190 120.132 119.950 -0.014 0.000 2.765 222 F HA 0.317 4.826 4.527 -0.030 0.000 0.302 222 F C 1.215 177.124 175.800 0.181 0.000 1.111 222 F CA 0.370 58.418 58.000 0.080 0.000 1.359 222 F CB 0.388 39.466 39.000 0.129 0.000 1.097 222 F HN 0.326 nan 8.300 nan 0.000 0.577 223 G N 0.831 109.821 108.800 0.318 0.000 2.246 223 G HA2 -0.370 3.570 3.960 -0.035 0.000 0.273 223 G HA3 -0.370 3.570 3.960 -0.035 0.000 0.273 223 G C 1.139 176.246 174.900 0.346 0.000 1.055 223 G CA 0.725 46.030 45.100 0.343 0.000 0.851 223 G HN 0.432 nan 8.290 nan 0.000 0.500 224 T N -2.126 112.651 114.554 0.372 0.000 2.995 224 T HA 0.327 4.657 4.350 -0.035 0.000 0.269 224 T C 1.254 176.118 174.700 0.274 0.000 1.091 224 T CA 1.307 63.608 62.100 0.334 0.000 1.128 224 T CB -0.037 69.102 68.868 0.452 0.000 0.891 224 T HN 1.588 nan 8.240 nan 0.000 0.492 225 I N -0.958 119.776 120.570 0.272 0.000 2.769 225 I HA 0.714 4.863 4.170 -0.035 0.000 0.298 225 I C -0.413 175.830 176.117 0.209 0.000 1.128 225 I CA -1.421 60.004 61.300 0.208 0.000 1.031 225 I CB 2.419 40.522 38.000 0.173 0.000 1.235 225 I HN 0.041 nan 8.210 nan 0.000 0.423 226 S N 4.549 120.358 115.700 0.182 0.000 2.601 226 S HA 0.274 4.724 4.470 -0.035 0.000 0.271 226 S C 0.842 175.541 174.600 0.165 0.000 1.305 226 S CA -0.531 57.778 58.200 0.182 0.000 1.022 226 S CB 1.583 64.878 63.200 0.159 0.000 0.940 226 S HN 0.840 nan 8.310 nan 0.000 0.525 227 M N 1.859 121.551 119.600 0.154 0.000 2.149 227 M HA -0.030 4.430 4.480 -0.035 0.000 0.261 227 M C 2.162 178.532 176.300 0.117 0.000 1.064 227 M CA 1.722 57.088 55.300 0.109 0.000 1.102 227 M CB -0.710 31.939 32.600 0.080 0.000 1.369 227 M HN 0.835 nan 8.290 nan 0.000 0.408 228 R N -0.763 119.822 120.500 0.142 0.000 2.092 228 R HA -0.103 4.216 4.340 -0.035 0.000 0.231 228 R C 2.099 178.593 176.300 0.323 0.000 1.119 228 R CA 1.562 57.792 56.100 0.216 0.000 0.970 228 R CB -0.350 30.075 30.300 0.209 0.000 0.864 228 R HN 0.542 nan 8.270 nan 0.000 0.440 229 E N 0.556 120.895 120.200 0.232 0.000 2.047 229 E HA -0.132 4.197 4.350 -0.035 0.000 0.191 229 E C 2.103 178.805 176.600 0.170 0.000 0.987 229 E CA 1.024 57.549 56.400 0.208 0.000 0.799 229 E CB -0.091 29.699 29.700 0.150 0.000 0.752 229 E HN 0.327 nan 8.360 nan 0.000 0.449 230 A N 1.030 123.940 122.820 0.149 0.000 1.908 230 A HA -0.238 4.061 4.320 -0.035 0.000 0.218 230 A C 2.056 179.722 177.584 0.137 0.000 1.181 230 A CA 1.548 53.658 52.037 0.120 0.000 0.627 230 A CB -0.830 18.271 19.000 0.169 0.000 0.818 230 A HN 0.409 nan 8.150 nan 0.000 0.445 231 Y N -1.084 119.232 120.300 0.026 0.000 2.114 231 Y HA -0.277 4.252 4.550 -0.035 0.000 0.284 231 Y C 2.197 178.025 175.900 -0.119 0.000 1.143 231 Y CA 2.109 60.164 58.100 -0.074 0.000 1.135 231 Y CB -0.615 37.720 38.460 -0.209 0.000 0.980 231 Y HN 0.370 nan 8.280 nan 0.000 0.499 232 Y N -0.264 120.037 120.300 0.000 0.000 2.352 232 Y HA -0.189 4.340 4.550 -0.035 0.000 0.292 232 Y C 2.538 178.357 175.900 -0.135 0.000 1.136 232 Y CA 1.734 59.772 58.100 -0.104 0.000 1.227 232 Y CB -0.435 38.063 38.460 0.064 0.000 0.991 232 Y HN 0.106 nan 8.280 nan 0.000 0.545 233 T N -0.668 113.896 114.554 0.017 0.000 2.904 233 T HA -0.123 4.206 4.350 -0.035 0.000 0.267 233 T C 1.352 175.941 174.700 -0.185 0.000 1.059 233 T CA 1.097 63.153 62.100 -0.072 0.000 1.137 233 T CB -0.077 68.704 68.868 -0.146 0.000 0.879 233 T HN 0.281 nan 8.240 nan 0.000 0.467 234 Q N 0.069 119.721 119.800 -0.247 0.000 2.179 234 Q HA 0.274 4.593 4.340 -0.035 0.000 0.213 234 Q C 1.610 177.467 176.000 -0.239 0.000 0.833 234 Q CA -0.119 55.505 55.803 -0.299 0.000 0.990 234 Q CB 0.368 28.811 28.738 -0.491 0.000 1.132 234 Q HN 0.454 nan 8.270 nan 0.000 0.493 235 K N 1.010 121.207 120.400 -0.339 0.000 2.144 235 K HA -0.195 4.104 4.320 -0.035 0.000 0.209 235 K C 1.692 178.177 176.600 -0.192 0.000 1.047 235 K CA 1.711 57.731 56.287 -0.445 0.000 0.927 235 K CB -0.175 32.075 32.500 -0.415 0.000 0.716 235 K HN 0.323 nan 8.250 nan 0.000 0.454 236 G N 0.421 109.154 108.800 -0.112 0.000 2.650 236 G HA2 -0.114 3.826 3.960 -0.035 0.000 0.214 236 G HA3 -0.114 3.826 3.960 -0.035 0.000 0.214 236 G C -0.094 174.803 174.900 -0.005 0.000 1.136 236 G CA 0.046 45.121 45.100 -0.042 0.000 0.789 236 G HN 0.237 nan 8.290 nan 0.000 0.536 237 K N 1.783 122.177 120.400 -0.010 0.000 2.231 237 K HA 0.137 4.437 4.320 -0.035 0.000 0.255 237 K C 1.086 177.769 176.600 0.138 0.000 1.108 237 K CA -0.346 55.974 56.287 0.056 0.000 0.997 237 K CB 1.112 33.612 32.500 0.001 0.000 1.549 237 K HN 0.178 nan 8.250 nan 0.000 0.419 238 E N 2.852 123.140 120.200 0.146 0.000 2.108 238 E HA -0.301 4.028 4.350 -0.035 0.000 0.203 238 E C 0.785 177.523 176.600 0.230 0.000 1.022 238 E CA 1.697 58.210 56.400 0.188 0.000 0.823 238 E CB -0.026 29.774 29.700 0.166 0.000 0.744 238 E HN 0.449 nan 8.360 nan 0.000 0.456 239 E N 0.150 120.512 120.200 0.270 0.000 2.058 239 E HA -0.142 4.188 4.350 -0.035 0.000 0.194 239 E C 2.014 178.889 176.600 0.459 0.000 0.997 239 E CA 1.133 57.748 56.400 0.360 0.000 0.801 239 E CB -0.632 29.358 29.700 0.483 0.000 0.746 239 E HN 0.421 nan 8.360 nan 0.000 0.450 240 F N 1.277 121.349 119.950 0.203 0.000 2.146 240 F HA -0.166 4.340 4.527 -0.035 0.000 0.298 240 F C 2.234 178.048 175.800 0.023 0.000 1.096 240 F CA 0.881 58.842 58.000 -0.065 0.000 1.275 240 F CB -0.104 38.569 39.000 -0.545 0.000 1.008 240 F HN -0.213 nan 8.300 nan 0.000 0.480 241 V N 0.898 120.899 119.914 0.145 0.000 2.407 241 V HA -0.263 3.837 4.120 -0.035 0.000 0.248 241 V C 2.582 178.814 176.094 0.232 0.000 1.055 241 V CA 2.149 64.544 62.300 0.158 0.000 1.049 241 V CB -0.782 31.219 31.823 0.297 0.000 0.662 241 V HN 0.302 nan 8.190 nan 0.000 0.455 242 R N -0.104 120.494 120.500 0.163 0.000 2.092 242 R HA -0.160 4.159 4.340 -0.035 0.000 0.231 242 R C 2.283 178.654 176.300 0.118 0.000 1.119 242 R CA 1.631 57.694 56.100 -0.061 0.000 0.970 242 R CB -0.102 30.055 30.300 -0.238 0.000 0.864 242 R HN 0.589 nan 8.270 nan 0.000 0.440 243 E N 0.059 120.324 120.200 0.107 0.000 2.208 243 E HA -0.167 4.162 4.350 -0.035 0.000 0.193 243 E C 1.763 178.379 176.600 0.026 0.000 0.988 243 E CA 0.488 56.967 56.400 0.131 0.000 0.828 243 E CB 0.086 29.828 29.700 0.070 0.000 0.763 243 E HN 0.136 nan 8.360 nan 0.000 0.478 244 L N -0.161 120.964 121.223 -0.164 0.000 2.083 244 L HA -0.167 4.152 4.340 -0.035 0.000 0.209 244 L C 1.596 178.434 176.870 -0.053 0.000 1.083 244 L CA 1.600 56.301 54.840 -0.232 0.000 0.752 244 L CB -0.343 41.492 42.059 -0.373 0.000 0.899 244 L HN 0.175 nan 8.230 nan 0.000 0.433 245 Y N -2.833 117.530 120.300 0.106 0.000 2.497 245 Y HA -0.221 4.308 4.550 -0.034 0.000 0.292 245 Y C 1.874 177.951 175.900 0.294 0.000 1.137 245 Y CA 1.045 59.290 58.100 0.243 0.000 1.285 245 Y CB -0.540 38.101 38.460 0.303 0.000 0.991 245 Y HN 0.201 nan 8.280 nan 0.000 0.556 246 W N -0.164 121.205 121.300 0.115 0.000 2.519 246 W HA -0.079 4.560 4.660 -0.035 0.000 0.266 246 W C 2.208 178.739 176.519 0.020 0.000 1.253 246 W CA 0.748 57.996 57.345 -0.162 0.000 1.274 246 W CB -0.040 29.148 29.460 -0.453 0.000 1.114 246 W HN -0.130 nan 8.180 nan 0.000 0.596 247 R N -0.066 120.590 120.500 0.260 0.000 2.066 247 R HA -0.122 4.197 4.340 -0.035 0.000 0.232 247 R C 1.462 177.848 176.300 0.144 0.000 1.131 247 R CA 1.801 58.013 56.100 0.187 0.000 0.955 247 R CB -0.706 29.648 30.300 0.089 0.000 0.851 247 R HN 0.124 nan 8.270 nan 0.000 0.432 248 D N 0.247 120.740 120.400 0.155 0.000 2.117 248 D HA -0.165 4.455 4.640 -0.035 0.000 0.197 248 D C 1.512 177.780 176.300 -0.053 0.000 0.987 248 D CA 0.984 55.048 54.000 0.108 0.000 0.829 248 D CB -0.207 40.777 40.800 0.308 0.000 0.961 248 D HN 0.031 nan 8.370 nan 0.000 0.460 249 F N 0.276 120.113 119.950 -0.188 0.000 2.069 249 F HA -0.218 4.288 4.527 -0.035 0.000 0.298 249 F C 1.860 177.415 175.800 -0.408 0.000 1.113 249 F CA 1.365 59.028 58.000 -0.561 0.000 1.214 249 F CB -0.427 38.262 39.000 -0.518 0.000 0.978 249 F HN -0.097 nan 8.300 nan 0.000 0.474 250 F N 0.377 120.238 119.950 -0.148 0.000 2.186 250 F HA -0.135 4.371 4.527 -0.035 0.000 0.299 250 F C 2.595 178.212 175.800 -0.304 0.000 1.090 250 F CA 1.673 59.529 58.000 -0.241 0.000 1.307 250 F CB -1.548 37.448 39.000 -0.007 0.000 1.019 250 F HN -0.085 nan 8.300 nan 0.000 0.489 251 T N 0.625 115.145 114.554 -0.055 0.000 2.674 251 T HA -0.162 4.167 4.350 -0.035 0.000 0.265 251 T C 2.303 176.847 174.700 -0.260 0.000 1.039 251 T CA 1.308 63.347 62.100 -0.102 0.000 1.150 251 T CB -0.575 68.231 68.868 -0.103 0.000 0.864 251 T HN 0.147 nan 8.240 nan 0.000 0.427 252 L N 0.330 121.255 121.223 -0.497 0.000 2.083 252 L HA -0.047 4.272 4.340 -0.035 0.000 0.209 252 L C 2.464 178.859 176.870 -0.791 0.000 1.083 252 L CA 0.649 55.078 54.840 -0.684 0.000 0.752 252 L CB -0.547 40.946 42.059 -0.944 0.000 0.899 252 L HN 0.216 nan 8.230 nan 0.000 0.433 253 L N 0.360 121.009 121.223 -0.957 0.000 2.013 253 L HA -0.220 4.099 4.340 -0.035 0.000 0.212 253 L C 2.636 179.343 176.870 -0.271 0.000 1.073 253 L CA 2.203 56.651 54.840 -0.654 0.000 0.753 253 L CB -0.663 40.991 42.059 -0.674 0.000 0.890 253 L HN 0.167 nan 8.230 nan 0.000 0.432 254 A N -1.825 120.852 122.820 -0.239 0.000 1.930 254 A HA -0.263 4.036 4.320 -0.035 0.000 0.217 254 A C 2.278 179.857 177.584 -0.008 0.000 1.175 254 A CA 1.571 53.505 52.037 -0.173 0.000 0.627 254 A CB -1.146 17.760 19.000 -0.156 0.000 0.815 254 A HN 0.639 nan 8.150 nan 0.000 0.443 255 Y N -0.800 119.404 120.300 -0.160 0.000 2.224 255 Y HA -0.225 4.304 4.550 -0.034 0.000 0.289 255 Y C 1.689 177.468 175.900 -0.201 0.000 1.146 255 Y CA 1.713 59.708 58.100 -0.174 0.000 1.182 255 Y CB -0.382 37.863 38.460 -0.358 0.000 0.983 255 Y HN 0.388 nan 8.280 nan 0.000 0.524 256 Y N -0.325 119.909 120.300 -0.110 0.000 2.466 256 Y HA 0.181 4.711 4.550 -0.034 0.000 0.272 256 Y C 0.231 176.148 175.900 0.027 0.000 1.169 256 Y CA 0.193 58.241 58.100 -0.086 0.000 1.285 256 Y CB 0.074 38.591 38.460 0.095 0.000 1.078 256 Y HN 0.099 nan 8.280 nan 0.000 0.523 257 N N -0.257 118.527 118.700 0.140 0.000 2.687 257 N HA 0.162 4.882 4.740 -0.035 0.000 0.275 257 N C -2.481 173.020 175.510 -0.015 0.000 1.789 257 N CA -0.880 52.271 53.050 0.167 0.000 0.806 257 N CB 1.077 39.703 38.487 0.232 0.000 1.256 257 N HN 0.035 nan 8.380 nan 0.000 0.500 258 P HA -0.203 nan 4.420 nan 0.000 0.218 258 P C 1.459 178.788 177.300 0.049 0.000 1.146 258 P CA 1.286 64.441 63.100 0.091 0.000 0.820 258 P CB -0.084 31.689 31.700 0.122 0.000 0.778 259 H N -0.776 118.303 119.070 0.016 0.000 2.518 259 H HA -0.048 4.488 4.556 -0.034 0.000 0.289 259 H C 1.502 176.825 175.328 -0.009 0.000 1.051 259 H CA 1.479 57.491 56.048 -0.060 0.000 1.280 259 H CB -1.238 28.503 29.762 -0.035 0.000 1.380 259 H HN 0.127 nan 8.280 nan 0.000 0.566 260 V N -1.418 118.185 119.914 -0.519 0.000 2.568 260 V HA -0.137 3.963 4.120 -0.035 0.000 0.253 260 V C 0.903 176.922 176.094 -0.126 0.000 1.072 260 V CA 0.847 62.943 62.300 -0.339 0.000 1.084 260 V CB -1.492 30.045 31.823 -0.477 0.000 0.676 260 V HN 0.036 nan 8.190 nan 0.000 0.469 261 F N 2.701 122.683 119.950 0.052 0.000 2.651 261 F HA 0.649 5.155 4.527 -0.035 0.000 0.347 261 F C 1.426 177.271 175.800 0.075 0.000 1.284 261 F CA 0.183 58.226 58.000 0.072 0.000 1.175 261 F CB 0.036 39.039 39.000 0.006 0.000 1.542 261 F HN 0.343 nan 8.300 nan 0.000 0.661 262 G N 0.757 109.747 108.800 0.318 0.000 2.545 262 G HA2 -0.150 3.789 3.960 -0.035 0.000 0.195 262 G HA3 -0.150 3.789 3.960 -0.035 0.000 0.195 262 G C 0.016 175.237 174.900 0.535 0.000 1.009 262 G CA -0.540 44.744 45.100 0.307 0.000 0.703 262 G HN 0.559 nan 8.290 nan 0.000 0.479 263 H N -1.038 118.212 119.070 0.300 0.000 2.864 263 H HA 0.574 5.109 4.556 -0.035 0.000 0.354 263 H C -0.345 175.318 175.328 0.559 0.000 1.208 263 H CA -0.851 55.418 56.048 0.368 0.000 1.191 263 H CB 1.754 31.732 29.762 0.359 0.000 1.889 263 H HN 0.252 nan 8.280 nan 0.000 0.574 264 C N 1.572 121.304 119.300 0.720 0.000 2.601 264 C HA -0.055 4.384 4.460 -0.035 0.000 0.409 264 C C 1.826 177.131 174.990 0.526 0.000 1.293 264 C CA -0.189 59.220 59.018 0.651 0.000 2.101 264 C CB -0.645 27.467 27.740 0.620 0.000 2.639 264 C HN 0.810 nan 8.230 nan 0.000 0.592 265 Y N 2.277 122.721 120.300 0.241 0.000 2.081 265 Y HA -0.126 4.404 4.550 -0.034 0.000 0.280 265 Y C 1.605 177.754 175.900 0.414 0.000 1.163 265 Y CA 1.765 60.007 58.100 0.237 0.000 1.135 265 Y CB -0.065 38.453 38.460 0.098 0.000 0.970 265 Y HN 0.573 nan 8.280 nan 0.000 0.498 266 R N 1.707 122.382 120.500 0.292 0.000 2.593 266 R HA 0.144 4.463 4.340 -0.035 0.000 0.282 266 R C 1.274 177.744 176.300 0.282 0.000 1.300 266 R CA -0.192 56.051 56.100 0.239 0.000 1.221 266 R CB 0.266 30.829 30.300 0.440 0.000 1.157 266 R HN 0.451 nan 8.270 nan 0.000 0.555 267 R N 1.663 122.271 120.500 0.180 0.000 2.178 267 R HA -0.271 4.049 4.340 -0.035 0.000 0.257 267 R C 1.841 178.190 176.300 0.081 0.000 1.163 267 R CA 2.044 58.236 56.100 0.153 0.000 0.981 267 R CB -0.154 30.176 30.300 0.049 0.000 0.878 267 R HN 0.615 nan 8.270 nan 0.000 0.454 268 E N 0.827 121.006 120.200 -0.035 0.000 2.147 268 E HA -0.255 4.074 4.350 -0.035 0.000 0.199 268 E C 1.370 177.848 176.600 -0.203 0.000 1.005 268 E CA 1.635 57.924 56.400 -0.185 0.000 0.810 268 E CB -0.754 28.734 29.700 -0.353 0.000 0.736 268 E HN 0.532 nan 8.360 nan 0.000 0.460 269 Y N 1.495 121.840 120.300 0.074 0.000 2.632 269 Y HA -0.005 4.524 4.550 -0.034 0.000 0.301 269 Y C 1.325 177.273 175.900 0.079 0.000 1.172 269 Y CA 0.641 58.764 58.100 0.038 0.000 1.328 269 Y CB -0.161 38.366 38.460 0.111 0.000 1.016 269 Y HN -0.027 nan 8.280 nan 0.000 0.529 270 D N -0.409 120.106 120.400 0.191 0.000 2.378 270 D HA -0.077 4.542 4.640 -0.035 0.000 0.227 270 D C 0.746 177.074 176.300 0.047 0.000 1.012 270 D CA 0.703 54.794 54.000 0.151 0.000 0.905 270 D CB -0.289 40.553 40.800 0.069 0.000 0.895 270 D HN 0.507 nan 8.370 nan 0.000 0.532 271 N N -0.761 117.933 118.700 -0.011 0.000 2.205 271 N HA 0.153 4.872 4.740 -0.035 0.000 0.201 271 N C 0.196 175.611 175.510 -0.158 0.000 1.128 271 N CA -0.258 52.746 53.050 -0.076 0.000 0.867 271 N CB 1.093 39.528 38.487 -0.087 0.000 0.996 271 N HN 0.064 nan 8.380 nan 0.000 0.503 272 I N 1.362 121.779 120.570 -0.255 0.000 2.775 272 I HA -0.083 4.066 4.170 -0.035 0.000 0.290 272 I C 0.168 175.911 176.117 -0.624 0.000 1.203 272 I CA 0.545 61.506 61.300 -0.566 0.000 1.433 272 I CB 0.711 38.050 38.000 -1.101 0.000 1.354 272 I HN 0.035 nan 8.210 nan 0.000 0.579 273 S N 6.243 121.682 115.700 -0.435 0.000 3.170 273 S HA 0.178 4.627 4.470 -0.035 0.000 0.257 273 S C -0.642 173.694 174.600 -0.441 0.000 1.284 273 S CA -0.652 57.379 58.200 -0.282 0.000 0.973 273 S CB -0.316 62.841 63.200 -0.071 0.000 1.330 273 S HN 0.328 nan 8.310 nan 0.000 0.493 274 W N 2.185 123.165 121.300 -0.534 0.000 2.347 274 W HA 0.077 4.717 4.660 -0.034 0.000 0.333 274 W C 1.566 177.626 176.519 -0.765 0.000 1.383 274 W CA -0.339 56.362 57.345 -1.072 0.000 1.283 274 W CB 0.304 29.257 29.460 -0.845 0.000 1.253 274 W HN 0.600 nan 8.180 nan 0.000 0.563 275 E N 2.848 122.679 120.200 -0.614 0.000 2.204 275 E HA -0.329 4.000 4.350 -0.035 0.000 0.195 275 E C 0.472 176.973 176.600 -0.164 0.000 0.990 275 E CA 0.913 57.271 56.400 -0.070 0.000 0.821 275 E CB -0.143 29.745 29.700 0.314 0.000 0.750 275 E HN 0.506 nan 8.360 nan 0.000 0.477 276 N N 2.071 120.552 118.700 -0.365 0.000 2.701 276 N HA -0.256 4.463 4.740 -0.035 0.000 0.257 276 N C -0.669 174.675 175.510 -0.277 0.000 0.969 276 N CA 1.035 53.728 53.050 -0.594 0.000 0.786 276 N CB -1.976 36.033 38.487 -0.796 0.000 0.917 276 N HN 0.292 nan 8.380 nan 0.000 0.541 277 N N 0.788 119.411 118.700 -0.128 0.000 2.400 277 N HA 0.012 4.731 4.740 -0.035 0.000 0.278 277 N C 1.008 176.528 175.510 0.017 0.000 1.247 277 N CA 0.162 53.143 53.050 -0.114 0.000 0.970 277 N CB 0.300 38.567 38.487 -0.367 0.000 1.312 277 N HN 0.232 nan 8.380 nan 0.000 0.488 278 E N 1.374 121.654 120.200 0.133 0.000 2.301 278 E HA -0.270 4.059 4.350 -0.035 0.000 0.202 278 E C 1.191 177.935 176.600 0.241 0.000 1.017 278 E CA 1.199 57.780 56.400 0.302 0.000 0.831 278 E CB 0.103 29.944 29.700 0.234 0.000 0.742 278 E HN 0.658 nan 8.360 nan 0.000 0.491 279 S N -1.137 114.613 115.700 0.083 0.000 2.357 279 S HA -0.126 4.324 4.470 -0.035 0.000 0.221 279 S C 1.588 176.312 174.600 0.207 0.000 1.031 279 S CA 0.739 58.980 58.200 0.069 0.000 0.982 279 S CB -0.158 63.000 63.200 -0.069 0.000 0.853 279 S HN 0.316 nan 8.310 nan 0.000 0.458 280 Y N 0.849 121.264 120.300 0.192 0.000 2.145 280 Y HA -0.006 4.523 4.550 -0.035 0.000 0.286 280 Y C 2.170 178.248 175.900 0.297 0.000 1.145 280 Y CA 0.469 58.700 58.100 0.218 0.000 1.148 280 Y CB -1.432 37.132 38.460 0.174 0.000 0.981 280 Y HN 0.399 nan 8.280 nan 0.000 0.507 281 F N 1.311 121.449 119.950 0.314 0.000 2.120 281 F HA -0.237 4.269 4.527 -0.035 0.000 0.300 281 F C 2.262 178.240 175.800 0.295 0.000 1.095 281 F CA 2.016 60.188 58.000 0.286 0.000 1.249 281 F CB -0.443 38.744 39.000 0.312 0.000 0.995 281 F HN 0.088 nan 8.300 nan 0.000 0.480 282 E N 0.065 120.337 120.200 0.120 0.000 2.106 282 E HA -0.086 4.243 4.350 -0.035 0.000 0.192 282 E C 2.207 178.810 176.600 0.004 0.000 0.984 282 E CA 1.203 57.575 56.400 -0.046 0.000 0.806 282 E CB -0.407 29.325 29.700 0.052 0.000 0.750 282 E HN 0.392 nan 8.360 nan 0.000 0.458 283 A N -0.214 122.695 122.820 0.148 0.000 1.930 283 A HA -0.148 4.152 4.320 -0.035 0.000 0.217 283 A C 2.012 179.702 177.584 0.176 0.000 1.175 283 A CA 1.310 53.449 52.037 0.169 0.000 0.627 283 A CB -1.114 18.041 19.000 0.258 0.000 0.815 283 A HN 0.621 nan 8.150 nan 0.000 0.443 284 W N 1.010 122.332 121.300 0.038 0.000 2.355 284 W HA -0.130 4.510 4.660 -0.034 0.000 0.309 284 W C 1.954 178.416 176.519 -0.096 0.000 1.206 284 W CA 2.039 59.408 57.345 0.041 0.000 1.284 284 W CB -0.033 29.511 29.460 0.141 0.000 1.145 284 W HN 0.220 nan 8.180 nan 0.000 0.502 285 K N -0.069 120.169 120.400 -0.271 0.000 2.211 285 K HA -0.156 4.143 4.320 -0.035 0.000 0.203 285 K C 1.623 178.044 176.600 -0.298 0.000 1.050 285 K CA 1.712 57.629 56.287 -0.617 0.000 0.945 285 K CB -0.227 31.745 32.500 -0.880 0.000 0.732 285 K HN 0.274 nan 8.250 nan 0.000 0.451 286 E N -0.511 119.591 120.200 -0.163 0.000 2.442 286 E HA 0.032 4.362 4.350 -0.035 0.000 0.195 286 E C 0.546 177.118 176.600 -0.046 0.000 1.030 286 E CA 0.229 56.588 56.400 -0.067 0.000 0.869 286 E CB 0.546 30.233 29.700 -0.021 0.000 0.857 286 E HN 0.412 nan 8.360 nan 0.000 0.505 287 G N 2.242 110.993 108.800 -0.082 0.000 2.225 287 G HA2 -0.313 3.626 3.960 -0.035 0.000 0.264 287 G HA3 -0.313 3.626 3.960 -0.035 0.000 0.264 287 G C 0.353 175.276 174.900 0.037 0.000 1.060 287 G CA 0.044 45.118 45.100 -0.044 0.000 0.833 287 G HN 0.182 nan 8.290 nan 0.000 0.498 288 R N -0.103 120.423 120.500 0.043 0.000 2.696 288 R HA 0.212 4.531 4.340 -0.035 0.000 0.355 288 R C 0.811 177.145 176.300 0.057 0.000 1.138 288 R CA 0.145 56.271 56.100 0.044 0.000 1.059 288 R CB 0.566 30.895 30.300 0.047 0.000 1.380 288 R HN 0.318 nan 8.270 nan 0.000 0.578 289 T N -1.137 113.471 114.554 0.090 0.000 2.816 289 T HA 0.268 4.597 4.350 -0.035 0.000 0.282 289 T C 1.404 176.180 174.700 0.127 0.000 0.993 289 T CA -0.038 62.168 62.100 0.175 0.000 0.994 289 T CB 1.340 70.286 68.868 0.130 0.000 1.025 289 T HN 0.378 nan 8.240 nan 0.000 0.529 290 G N 0.486 109.459 108.800 0.288 0.000 2.920 290 G HA2 0.103 4.043 3.960 -0.035 0.000 0.208 290 G HA3 0.103 4.043 3.960 -0.035 0.000 0.208 290 G C -0.386 174.638 174.900 0.207 0.000 1.159 290 G CA 0.148 45.316 45.100 0.112 0.000 0.784 290 G HN 0.624 nan 8.290 nan 0.000 0.535 291 Y N 0.152 120.489 120.300 0.062 0.000 2.385 291 Y HA 0.348 4.877 4.550 -0.035 0.000 0.341 291 Y C -1.427 174.472 175.900 -0.003 0.000 0.965 291 Y CA -3.142 54.886 58.100 -0.120 0.000 1.180 291 Y CB 1.632 39.781 38.460 -0.519 0.000 1.139 291 Y HN -0.058 nan 8.280 nan 0.000 0.502 292 P HA -0.282 nan 4.420 nan 0.000 0.217 292 P C 1.826 179.180 177.300 0.090 0.000 1.162 292 P CA 1.540 64.730 63.100 0.150 0.000 0.901 292 P CB 0.323 32.077 31.700 0.089 0.000 0.793 293 I N -1.307 119.304 120.570 0.067 0.000 2.286 293 I HA -0.190 3.959 4.170 -0.035 0.000 0.248 293 I C 1.822 177.970 176.117 0.052 0.000 1.115 293 I CA 1.504 62.864 61.300 0.100 0.000 1.392 293 I CB -0.745 37.293 38.000 0.064 0.000 1.065 293 I HN -0.171 nan 8.210 nan 0.000 0.418 294 I N 0.347 120.881 120.570 -0.060 0.000 2.202 294 I HA -0.221 3.928 4.170 -0.035 0.000 0.242 294 I C 2.100 178.169 176.117 -0.079 0.000 1.091 294 I CA 1.272 62.491 61.300 -0.134 0.000 1.368 294 I CB -1.643 36.091 38.000 -0.444 0.000 1.058 294 I HN 0.233 nan 8.210 nan 0.000 0.410 295 D N 1.322 121.712 120.400 -0.017 0.000 2.117 295 D HA -0.122 4.497 4.640 -0.035 0.000 0.197 295 D C 2.283 178.580 176.300 -0.005 0.000 0.987 295 D CA 1.601 55.615 54.000 0.024 0.000 0.829 295 D CB -0.046 40.858 40.800 0.173 0.000 0.961 295 D HN 0.292 nan 8.370 nan 0.000 0.460 296 A N 1.023 123.842 122.820 -0.001 0.000 1.877 296 A HA -0.048 4.252 4.320 -0.035 0.000 0.216 296 A C 2.392 179.881 177.584 -0.158 0.000 1.186 296 A CA 2.240 54.212 52.037 -0.107 0.000 0.620 296 A CB -1.183 17.700 19.000 -0.195 0.000 0.822 296 A HN 0.299 nan 8.150 nan 0.000 0.443 297 G N -0.539 108.284 108.800 0.038 0.000 2.514 297 G HA2 -0.265 3.675 3.960 -0.035 0.000 0.217 297 G HA3 -0.265 3.675 3.960 -0.035 0.000 0.217 297 G C 1.524 176.336 174.900 -0.146 0.000 1.198 297 G CA 1.527 46.639 45.100 0.020 0.000 0.780 297 G HN 0.332 nan 8.290 nan 0.000 0.565 298 M N 0.417 119.921 119.600 -0.161 0.000 2.108 298 M HA -0.023 4.436 4.480 -0.035 0.000 0.261 298 M C 2.582 178.780 176.300 -0.171 0.000 1.066 298 M CA 1.186 56.359 55.300 -0.212 0.000 1.107 298 M CB -1.187 31.217 32.600 -0.327 0.000 1.356 298 M HN 0.235 nan 8.290 nan 0.000 0.406 299 R N -0.449 119.965 120.500 -0.144 0.000 2.081 299 R HA -0.125 4.194 4.340 -0.035 0.000 0.235 299 R C 2.324 178.489 176.300 -0.225 0.000 1.131 299 R CA 1.596 57.644 56.100 -0.087 0.000 0.960 299 R CB -0.458 29.857 30.300 0.024 0.000 0.856 299 R HN 0.390 nan 8.270 nan 0.000 0.436 300 M N 0.863 120.116 119.600 -0.579 0.000 2.065 300 M HA -0.194 4.265 4.480 -0.035 0.000 0.259 300 M C 2.234 178.184 176.300 -0.583 0.000 1.071 300 M CA 1.620 56.201 55.300 -1.199 0.000 1.109 300 M CB -0.215 31.440 32.600 -1.574 0.000 1.313 300 M HN 0.186 nan 8.290 nan 0.000 0.408 301 L N 1.634 122.625 121.223 -0.387 0.000 2.021 301 L HA -0.298 4.021 4.340 -0.035 0.000 0.215 301 L C 1.881 178.675 176.870 -0.127 0.000 1.074 301 L CA 2.100 56.780 54.840 -0.267 0.000 0.760 301 L CB -1.245 40.644 42.059 -0.284 0.000 0.889 301 L HN 0.415 nan 8.230 nan 0.000 0.433 302 N N -0.326 118.335 118.700 -0.065 0.000 2.120 302 N HA -0.151 4.568 4.740 -0.035 0.000 0.188 302 N C 1.917 177.552 175.510 0.208 0.000 1.024 302 N CA 1.760 54.857 53.050 0.079 0.000 0.852 302 N CB -0.348 38.181 38.487 0.070 0.000 1.003 302 N HN 0.700 nan 8.380 nan 0.000 0.424 303 S N -1.821 113.947 115.700 0.113 0.000 2.503 303 S HA 0.080 4.529 4.470 -0.035 0.000 0.217 303 S C 1.746 176.386 174.600 0.066 0.000 0.999 303 S CA 0.707 59.032 58.200 0.208 0.000 0.914 303 S CB 0.393 63.732 63.200 0.232 0.000 0.782 303 S HN 0.196 nan 8.310 nan 0.000 0.520 304 T N -0.135 114.318 114.554 -0.169 0.000 2.978 304 T HA 0.432 4.762 4.350 -0.035 0.000 0.248 304 T C 1.281 175.580 174.700 -0.668 0.000 1.018 304 T CA 1.033 62.930 62.100 -0.338 0.000 1.026 304 T CB -0.458 68.335 68.868 -0.125 0.000 1.032 304 T HN 1.017 nan 8.240 nan 0.000 0.485 305 G N 0.641 109.157 108.800 -0.474 0.000 2.143 305 G HA2 -0.231 3.708 3.960 -0.035 0.000 0.248 305 G HA3 -0.231 3.708 3.960 -0.035 0.000 0.248 305 G C -0.111 174.734 174.900 -0.090 0.000 0.991 305 G CA 0.582 45.515 45.100 -0.279 0.000 0.689 305 G HN 0.746 nan 8.290 nan 0.000 0.522 306 Y N -0.225 119.962 120.300 -0.188 0.000 2.581 306 Y HA 0.668 5.199 4.550 -0.032 0.000 0.337 306 Y C -0.757 175.054 175.900 -0.148 0.000 1.108 306 Y CA -0.958 57.083 58.100 -0.098 0.000 1.033 306 Y CB 1.485 40.039 38.460 0.158 0.000 1.318 306 Y HN 0.747 nan 8.280 nan 0.000 0.459 307 I N 2.491 122.351 120.570 -1.183 0.000 2.785 307 I HA 0.401 4.550 4.170 -0.035 0.000 0.293 307 I C -1.466 174.046 176.117 -1.009 0.000 1.446 307 I CA -1.239 59.577 61.300 -0.808 0.000 1.028 307 I CB 1.865 39.596 38.000 -0.447 0.000 1.349 307 I HN 0.718 nan 8.210 nan 0.000 0.438 308 N N 3.369 121.718 118.700 -0.584 0.000 2.371 308 N HA 0.131 4.850 4.740 -0.035 0.000 0.243 308 N C 1.110 176.397 175.510 -0.372 0.000 1.287 308 N CA 0.440 53.266 53.050 -0.374 0.000 0.911 308 N CB 0.864 39.233 38.487 -0.196 0.000 1.142 308 N HN 0.915 nan 8.380 nan 0.000 0.451 309 G N 0.179 108.796 108.800 -0.306 0.000 2.450 309 G HA2 -0.328 3.611 3.960 -0.035 0.000 0.220 309 G HA3 -0.328 3.611 3.960 -0.035 0.000 0.220 309 G C 1.587 176.252 174.900 -0.391 0.000 1.130 309 G CA 0.915 45.817 45.100 -0.331 0.000 0.760 309 G HN 0.645 nan 8.290 nan 0.000 0.557 310 R N 0.110 120.336 120.500 -0.457 0.000 2.062 310 R HA 0.034 4.354 4.340 -0.035 0.000 0.231 310 R C 2.692 178.712 176.300 -0.467 0.000 1.136 310 R CA 1.393 57.153 56.100 -0.567 0.000 0.948 310 R CB -0.976 28.863 30.300 -0.769 0.000 0.845 310 R HN 0.193 nan 8.270 nan 0.000 0.430 311 V N 0.596 120.267 119.914 -0.405 0.000 2.427 311 V HA -0.185 3.914 4.120 -0.035 0.000 0.248 311 V C 2.411 178.401 176.094 -0.174 0.000 1.051 311 V CA 2.006 64.137 62.300 -0.281 0.000 1.048 311 V CB -0.501 31.154 31.823 -0.281 0.000 0.666 311 V HN 0.286 nan 8.190 nan 0.000 0.456 312 R N 0.352 120.732 120.500 -0.201 0.000 2.094 312 R HA -0.234 4.085 4.340 -0.035 0.000 0.239 312 R C 2.412 178.672 176.300 -0.067 0.000 1.137 312 R CA 2.540 58.596 56.100 -0.073 0.000 0.943 312 R CB -0.399 29.812 30.300 -0.150 0.000 0.850 312 R HN 0.719 nan 8.270 nan 0.000 0.433 313 M N -1.041 118.445 119.600 -0.190 0.000 2.419 313 M HA -0.005 4.455 4.480 -0.035 0.000 0.264 313 M C 1.605 177.873 176.300 -0.053 0.000 1.082 313 M CA 1.504 56.707 55.300 -0.161 0.000 1.119 313 M CB -0.103 32.387 32.600 -0.183 0.000 1.398 313 M HN 0.072 nan 8.290 nan 0.000 0.453 314 L N 0.333 121.478 121.223 -0.130 0.000 2.056 314 L HA -0.104 4.215 4.340 -0.035 0.000 0.207 314 L C 2.611 179.611 176.870 0.217 0.000 1.078 314 L CA 0.717 55.534 54.840 -0.038 0.000 0.749 314 L CB -0.517 41.450 42.059 -0.153 0.000 0.901 314 L HN 0.211 nan 8.230 nan 0.000 0.433 315 V N -0.060 119.971 119.914 0.196 0.000 2.358 315 V HA -0.260 3.839 4.120 -0.035 0.000 0.246 315 V C 2.675 179.105 176.094 0.560 0.000 1.047 315 V CA 1.803 64.352 62.300 0.416 0.000 1.035 315 V CB -0.404 31.646 31.823 0.379 0.000 0.658 315 V HN 0.470 nan 8.190 nan 0.000 0.452 316 A N -0.679 122.263 122.820 0.203 0.000 1.930 316 A HA -0.220 4.079 4.320 -0.035 0.000 0.217 316 A C 2.087 179.745 177.584 0.124 0.000 1.175 316 A CA 1.923 53.874 52.037 -0.143 0.000 0.627 316 A CB -0.699 17.736 19.000 -0.941 0.000 0.815 316 A HN 0.570 nan 8.150 nan 0.000 0.443 317 F N -0.390 119.609 119.950 0.082 0.000 2.069 317 F HA -0.192 4.314 4.527 -0.035 0.000 0.298 317 F C 1.914 177.813 175.800 0.165 0.000 1.113 317 F CA 2.022 60.104 58.000 0.138 0.000 1.214 317 F CB -0.661 38.493 39.000 0.257 0.000 0.978 317 F HN 0.252 nan 8.300 nan 0.000 0.474 318 F N 0.430 120.391 119.950 0.018 0.000 2.120 318 F HA -0.229 4.277 4.527 -0.034 0.000 0.300 318 F C 2.087 177.784 175.800 -0.173 0.000 1.095 318 F CA 1.860 59.788 58.000 -0.119 0.000 1.249 318 F CB -0.591 38.460 39.000 0.084 0.000 0.995 318 F HN 0.154 nan 8.300 nan 0.000 0.480 319 L N -0.690 120.510 121.223 -0.038 0.000 2.109 319 L HA -0.093 4.226 4.340 -0.035 0.000 0.207 319 L C 1.968 178.686 176.870 -0.254 0.000 1.086 319 L CA 1.495 56.104 54.840 -0.385 0.000 0.760 319 L CB -0.620 40.879 42.059 -0.932 0.000 0.910 319 L HN 0.030 nan 8.230 nan 0.000 0.437 320 V N -0.736 119.108 119.914 -0.117 0.000 2.374 320 V HA -0.112 3.987 4.120 -0.035 0.000 0.241 320 V C 2.138 178.300 176.094 0.114 0.000 1.034 320 V CA 1.590 63.911 62.300 0.034 0.000 1.037 320 V CB -0.512 31.411 31.823 0.166 0.000 0.682 320 V HN 0.328 nan 8.190 nan 0.000 0.463 321 K N -0.625 119.656 120.400 -0.198 0.000 2.444 321 K HA 0.194 4.494 4.320 -0.035 0.000 0.193 321 K C 1.220 177.624 176.600 -0.326 0.000 1.024 321 K CA 0.224 56.361 56.287 -0.251 0.000 1.077 321 K CB 0.771 32.962 32.500 -0.516 0.000 0.833 321 K HN 0.303 nan 8.250 nan 0.000 0.517 322 V N -0.239 119.416 119.914 -0.432 0.000 3.103 322 V HA 0.017 4.116 4.120 -0.035 0.000 0.229 322 V C 1.310 177.172 176.094 -0.386 0.000 1.304 322 V CA 0.244 62.262 62.300 -0.470 0.000 1.298 322 V CB 0.301 31.587 31.823 -0.895 0.000 1.093 322 V HN 0.143 nan 8.190 nan 0.000 0.489 323 L N -0.170 120.807 121.223 -0.409 0.000 2.592 323 L HA 0.258 4.578 4.340 -0.035 0.000 0.227 323 L C 0.897 177.841 176.870 0.124 0.000 1.127 323 L CA 0.098 54.812 54.840 -0.210 0.000 0.884 323 L CB -0.036 41.918 42.059 -0.176 0.000 1.065 323 L HN 0.366 nan 8.230 nan 0.000 0.457 324 F N 1.094 121.010 119.950 -0.055 0.000 2.943 324 F HA -0.228 4.278 4.527 -0.035 0.000 0.258 324 F C -0.499 175.355 175.800 0.089 0.000 0.995 324 F CA -0.115 57.955 58.000 0.117 0.000 0.896 324 F CB -1.232 37.869 39.000 0.169 0.000 0.821 324 F HN -0.216 nan 8.300 nan 0.000 0.828 325 V N 2.056 121.883 119.914 -0.145 0.000 2.513 325 V HA 0.245 4.345 4.120 -0.035 0.000 0.299 325 V C 0.444 175.967 176.094 -0.952 0.000 1.035 325 V CA -1.009 60.930 62.300 -0.603 0.000 0.889 325 V CB 1.702 33.171 31.823 -0.590 0.000 0.988 325 V HN 0.276 nan 8.190 nan 0.000 0.440 326 D N 4.365 123.827 120.400 -1.564 0.000 2.583 326 D HA -0.109 4.510 4.640 -0.035 0.000 0.232 326 D C 1.342 176.793 176.300 -1.415 0.000 1.128 326 D CA -0.032 52.610 54.000 -2.263 0.000 0.859 326 D CB 0.600 40.226 40.800 -1.956 0.000 1.169 326 D HN 0.683 nan 8.370 nan 0.000 0.481 327 W N 4.764 125.372 121.300 -1.153 0.000 2.364 327 W HA -0.156 4.483 4.660 -0.035 0.000 0.281 327 W C 1.265 177.403 176.519 -0.635 0.000 1.219 327 W CA -0.017 56.958 57.345 -0.617 0.000 1.220 327 W CB -0.709 28.635 29.460 -0.195 0.000 1.127 327 W HN 0.391 nan 8.180 nan 0.000 0.556 328 R N -0.385 119.462 120.500 -1.088 0.000 2.120 328 R HA -0.149 4.170 4.340 -0.035 0.000 0.234 328 R C 2.013 178.079 176.300 -0.389 0.000 1.123 328 R CA 2.133 57.778 56.100 -0.758 0.000 0.975 328 R CB -0.745 29.072 30.300 -0.806 0.000 0.866 328 R HN 0.116 nan 8.270 nan 0.000 0.446 329 W N 0.208 121.055 121.300 -0.754 0.000 2.355 329 W HA 0.021 4.660 4.660 -0.035 0.000 0.309 329 W C 2.440 178.662 176.519 -0.496 0.000 1.206 329 W CA 1.332 58.276 57.345 -0.668 0.000 1.284 329 W CB -1.195 27.666 29.460 -0.998 0.000 1.145 329 W HN 0.169 nan 8.180 nan 0.000 0.502 330 G N -0.368 108.113 108.800 -0.531 0.000 2.418 330 G HA2 -0.285 3.655 3.960 -0.035 0.000 0.217 330 G HA3 -0.285 3.655 3.960 -0.035 0.000 0.217 330 G C 1.427 175.701 174.900 -1.043 0.000 1.158 330 G CA 1.114 45.730 45.100 -0.807 0.000 0.771 330 G HN 0.364 nan 8.290 nan 0.000 0.545 331 E N 0.187 119.554 120.200 -1.388 0.000 2.070 331 E HA -0.206 4.123 4.350 -0.035 0.000 0.197 331 E C 2.506 179.056 176.600 -0.084 0.000 1.004 331 E CA 0.881 56.789 56.400 -0.820 0.000 0.805 331 E CB -0.210 29.325 29.700 -0.274 0.000 0.744 331 E HN 0.334 nan 8.360 nan 0.000 0.451 332 R N -0.573 119.868 120.500 -0.098 0.000 2.075 332 R HA -0.172 4.147 4.340 -0.035 0.000 0.232 332 R C 2.385 178.647 176.300 -0.064 0.000 1.126 332 R CA 1.495 57.476 56.100 -0.198 0.000 0.963 332 R CB -0.493 29.535 30.300 -0.454 0.000 0.858 332 R HN 0.323 nan 8.270 nan 0.000 0.435 333 Y N 0.393 120.725 120.300 0.053 0.000 2.128 333 Y HA -0.251 4.279 4.550 -0.034 0.000 0.284 333 Y C 1.912 178.022 175.900 0.351 0.000 1.154 333 Y CA 1.541 59.785 58.100 0.239 0.000 1.149 333 Y CB -0.538 38.236 38.460 0.523 0.000 0.976 333 Y HN -0.041 nan 8.280 nan 0.000 0.505 334 F N 0.047 120.104 119.950 0.178 0.000 2.126 334 F HA -0.171 4.336 4.527 -0.033 0.000 0.299 334 F C 2.627 178.416 175.800 -0.020 0.000 1.096 334 F CA 1.088 59.188 58.000 0.167 0.000 1.255 334 F CB -1.404 37.926 39.000 0.551 0.000 0.997 334 F HN 0.148 nan 8.300 nan 0.000 0.479 335 A N -1.481 121.377 122.820 0.064 0.000 2.076 335 A HA -0.180 4.119 4.320 -0.035 0.000 0.220 335 A C 2.242 179.570 177.584 -0.427 0.000 1.160 335 A CA 2.112 53.812 52.037 -0.561 0.000 0.653 335 A CB -1.112 17.448 19.000 -0.734 0.000 0.801 335 A HN 0.341 nan 8.150 nan 0.000 0.455 336 T N -1.311 113.072 114.554 -0.285 0.000 3.067 336 T HA 0.041 4.370 4.350 -0.035 0.000 0.261 336 T C 1.704 176.259 174.700 -0.243 0.000 1.110 336 T CA 1.092 63.026 62.100 -0.277 0.000 1.113 336 T CB 0.009 68.696 68.868 -0.303 0.000 0.917 336 T HN 0.351 nan 8.240 nan 0.000 0.499 337 K N -0.067 120.197 120.400 -0.227 0.000 2.424 337 K HA 0.278 4.578 4.320 -0.035 0.000 0.198 337 K C 0.170 176.798 176.600 0.046 0.000 1.190 337 K CA -0.162 56.065 56.287 -0.101 0.000 0.935 337 K CB -0.087 32.270 32.500 -0.238 0.000 1.087 337 K HN 0.149 nan 8.250 nan 0.000 0.524 338 L N 2.347 123.544 121.223 -0.043 0.000 2.559 338 L HA -0.036 4.283 4.340 -0.035 0.000 0.274 338 L C 1.664 178.571 176.870 0.062 0.000 1.205 338 L CA 0.466 55.294 54.840 -0.019 0.000 0.907 338 L CB 0.286 42.362 42.059 0.030 0.000 1.153 338 L HN -0.130 nan 8.230 nan 0.000 0.490 339 V N 3.257 123.161 119.914 -0.017 0.000 2.809 339 V HA -0.108 3.991 4.120 -0.035 0.000 0.256 339 V C 1.242 177.239 176.094 -0.162 0.000 1.080 339 V CA 1.654 63.905 62.300 -0.082 0.000 1.102 339 V CB -0.280 31.330 31.823 -0.355 0.000 0.705 339 V HN 1.032 nan 8.190 nan 0.000 0.475 340 D N -1.909 118.402 120.400 -0.148 0.000 2.463 340 D HA 0.004 4.623 4.640 -0.035 0.000 0.224 340 D C 0.574 176.821 176.300 -0.089 0.000 1.174 340 D CA -0.753 53.142 54.000 -0.175 0.000 0.829 340 D CB -1.006 39.690 40.800 -0.173 0.000 0.993 340 D HN 0.543 nan 8.370 nan 0.000 0.497 341 Y N 1.829 122.075 120.300 -0.090 0.000 2.916 341 Y HA 0.013 4.542 4.550 -0.036 0.000 0.344 341 Y C -0.295 175.541 175.900 -0.106 0.000 1.282 341 Y CA 0.513 58.588 58.100 -0.042 0.000 1.604 341 Y CB 0.382 38.855 38.460 0.021 0.000 1.207 341 Y HN -0.026 nan 8.280 nan 0.000 0.561 342 D N 8.959 128.910 120.400 -0.749 0.000 2.505 342 D HA 0.220 4.840 4.640 -0.035 0.000 0.250 342 D C -2.133 173.711 176.300 -0.761 0.000 1.164 342 D CA -2.056 51.525 54.000 -0.698 0.000 0.870 342 D CB 2.175 42.773 40.800 -0.335 0.000 1.160 342 D HN 0.299 nan 8.370 nan 0.000 0.549 343 P HA -0.226 nan 4.420 nan 0.000 0.216 343 P C 1.053 178.462 177.300 0.182 0.000 1.167 343 P CA 2.077 65.015 63.100 -0.270 0.000 0.914 343 P CB 0.334 31.872 31.700 -0.270 0.000 0.793 344 A N -1.302 121.626 122.820 0.181 0.000 1.898 344 A HA -0.141 4.158 4.320 -0.035 0.000 0.216 344 A C 2.251 179.829 177.584 -0.010 0.000 1.181 344 A CA 1.436 53.580 52.037 0.178 0.000 0.620 344 A CB -1.520 17.578 19.000 0.163 0.000 0.819 344 A HN 0.109 nan 8.150 nan 0.000 0.442 345 I N -0.213 120.332 120.570 -0.040 0.000 2.252 345 I HA -0.227 3.922 4.170 -0.035 0.000 0.245 345 I C 2.431 178.435 176.117 -0.187 0.000 1.102 345 I CA 1.638 62.879 61.300 -0.099 0.000 1.385 345 I CB -0.443 37.541 38.000 -0.026 0.000 1.064 345 I HN 0.418 nan 8.210 nan 0.000 0.414 346 N N 1.432 120.120 118.700 -0.019 0.000 2.106 346 N HA -0.239 4.481 4.740 -0.035 0.000 0.188 346 N C 1.712 177.376 175.510 0.256 0.000 1.029 346 N CA 1.556 54.731 53.050 0.207 0.000 0.848 346 N CB -0.282 38.485 38.487 0.467 0.000 1.007 346 N HN 0.208 nan 8.380 nan 0.000 0.423 347 N N 0.018 118.833 118.700 0.192 0.000 2.043 347 N HA -0.121 4.599 4.740 -0.035 0.000 0.193 347 N C 1.784 177.210 175.510 -0.139 0.000 1.037 347 N CA 1.633 54.768 53.050 0.142 0.000 0.851 347 N CB -0.754 37.777 38.487 0.075 0.000 1.027 347 N HN 0.390 nan 8.380 nan 0.000 0.422 348 G N 1.323 109.878 108.800 -0.408 0.000 2.476 348 G HA2 -0.273 3.666 3.960 -0.035 0.000 0.218 348 G HA3 -0.273 3.666 3.960 -0.035 0.000 0.218 348 G C 1.617 176.009 174.900 -0.846 0.000 1.164 348 G CA 0.650 45.280 45.100 -0.783 0.000 0.768 348 G HN 0.399 nan 8.290 nan 0.000 0.560 349 N N -0.109 118.053 118.700 -0.896 0.000 2.142 349 N HA -0.106 4.613 4.740 -0.035 0.000 0.186 349 N C 2.016 177.380 175.510 -0.244 0.000 1.023 349 N CA 1.107 53.836 53.050 -0.534 0.000 0.852 349 N CB -0.248 37.944 38.487 -0.491 0.000 0.998 349 N HN 0.541 nan 8.380 nan 0.000 0.424 350 W N 2.242 123.431 121.300 -0.186 0.000 2.355 350 W HA -0.076 4.563 4.660 -0.036 0.000 0.309 350 W C 2.640 178.980 176.519 -0.297 0.000 1.206 350 W CA 0.694 57.955 57.345 -0.140 0.000 1.284 350 W CB -0.340 29.111 29.460 -0.015 0.000 1.145 350 W HN 0.131 nan 8.180 nan 0.000 0.502 351 Q N -1.537 118.093 119.800 -0.284 0.000 2.124 351 Q HA -0.253 4.066 4.340 -0.035 0.000 0.202 351 Q C 1.948 177.837 176.000 -0.185 0.000 0.977 351 Q CA 1.761 57.253 55.803 -0.518 0.000 0.850 351 Q CB -0.944 27.477 28.738 -0.528 0.000 0.901 351 Q HN 0.475 nan 8.270 nan 0.000 0.429 352 W N 1.362 122.534 121.300 -0.214 0.000 2.333 352 W HA -0.215 4.424 4.660 -0.034 0.000 0.316 352 W C 1.932 178.370 176.519 -0.135 0.000 1.215 352 W CA 1.027 58.305 57.345 -0.112 0.000 1.278 352 W CB -0.141 29.302 29.460 -0.029 0.000 1.154 352 W HN 0.021 nan 8.180 nan 0.000 0.486 353 I N 0.752 121.439 120.570 0.196 0.000 2.226 353 I HA -0.218 3.931 4.170 -0.035 0.000 0.245 353 I C 2.288 178.364 176.117 -0.068 0.000 1.100 353 I CA 1.866 63.227 61.300 0.103 0.000 1.374 353 I CB -1.688 36.363 38.000 0.085 0.000 1.057 353 I HN 0.111 nan 8.210 nan 0.000 0.413 354 A N 0.345 123.130 122.820 -0.058 0.000 2.235 354 A HA 0.015 4.314 4.320 -0.035 0.000 0.208 354 A C 1.206 178.712 177.584 -0.129 0.000 1.172 354 A CA 0.822 52.856 52.037 -0.005 0.000 0.786 354 A CB -0.677 18.386 19.000 0.105 0.000 0.804 354 A HN 0.620 nan 8.150 nan 0.000 0.479 355 S N -1.637 113.888 115.700 -0.291 0.000 3.550 355 S HA -0.221 4.228 4.470 -0.035 0.000 0.372 355 S C 0.563 175.030 174.600 -0.222 0.000 0.966 355 S CA 1.339 59.327 58.200 -0.354 0.000 1.229 355 S CB -2.862 60.043 63.200 -0.491 0.000 0.917 355 S HN 1.673 nan 8.310 nan 0.000 0.496 356 T N -3.878 110.583 114.554 -0.156 0.000 3.111 356 T HA 0.611 4.940 4.350 -0.035 0.000 0.284 356 T C 0.901 175.652 174.700 0.085 0.000 0.983 356 T CA 0.352 62.436 62.100 -0.027 0.000 0.900 356 T CB 0.731 69.636 68.868 0.061 0.000 1.132 356 T HN 1.065 nan 8.240 nan 0.000 0.531 357 G N 0.828 109.613 108.800 -0.025 0.000 3.286 357 G HA2 0.488 4.427 3.960 -0.035 0.000 0.166 357 G HA3 0.488 4.427 3.960 -0.035 0.000 0.166 357 G C 0.689 175.551 174.900 -0.064 0.000 1.155 357 G CA 0.039 45.175 45.100 0.060 0.000 0.871 357 G HN 0.011 nan 8.290 nan 0.000 0.637 358 V N 0.855 120.733 119.914 -0.060 0.000 2.490 358 V HA -0.039 4.061 4.120 -0.035 0.000 0.250 358 V C 0.882 176.797 176.094 -0.300 0.000 1.061 358 V CA 1.831 64.096 62.300 -0.058 0.000 1.064 358 V CB -0.333 31.740 31.823 0.416 0.000 0.670 358 V HN 0.534 nan 8.190 nan 0.000 0.461 359 D N -1.506 118.641 120.400 -0.422 0.000 2.316 359 D HA 0.098 4.717 4.640 -0.035 0.000 0.245 359 D C 0.403 176.413 176.300 -0.483 0.000 1.171 359 D CA -0.105 53.559 54.000 -0.560 0.000 0.856 359 D CB 0.791 40.731 40.800 -1.434 0.000 1.090 359 D HN 0.299 nan 8.370 nan 0.000 0.476 360 Y N 2.474 122.756 120.300 -0.030 0.000 2.519 360 Y HA 0.055 4.585 4.550 -0.034 0.000 0.287 360 Y C 1.327 177.226 175.900 -0.002 0.000 1.128 360 Y CA 0.095 58.216 58.100 0.035 0.000 1.282 360 Y CB -0.394 38.129 38.460 0.105 0.000 1.027 360 Y HN 0.450 nan 8.280 nan 0.000 0.551 361 M N -1.481 118.143 119.600 0.040 0.000 2.247 361 M HA 0.243 4.702 4.480 -0.035 0.000 0.326 361 M C -0.844 175.411 176.300 -0.074 0.000 1.134 361 M CA -0.407 54.903 55.300 0.016 0.000 1.136 361 M CB 0.556 33.149 32.600 -0.011 0.000 1.454 361 M HN 0.071 nan 8.290 nan 0.000 0.467 362 F N 2.923 122.782 119.950 -0.151 0.000 2.451 362 F HA 0.422 4.928 4.527 -0.034 0.000 0.356 362 F C 0.263 175.930 175.800 -0.222 0.000 1.178 362 F CA -0.422 57.442 58.000 -0.226 0.000 1.210 362 F CB 0.063 38.933 39.000 -0.217 0.000 1.504 362 F HN 0.702 nan 8.300 nan 0.000 0.598 363 R N 4.189 124.418 120.500 -0.453 0.000 2.438 363 R HA 0.568 4.888 4.340 -0.035 0.000 0.287 363 R C -1.474 174.518 176.300 -0.512 0.000 1.077 363 R CA -0.257 55.563 56.100 -0.465 0.000 1.034 363 R CB 1.185 31.143 30.300 -0.571 0.000 0.993 363 R HN 0.499 nan 8.270 nan 0.000 0.459 364 V N 5.605 125.217 119.914 -0.504 0.000 2.841 364 V HA 0.603 4.702 4.120 -0.035 0.000 0.310 364 V C -1.673 173.907 176.094 -0.856 0.000 1.090 364 V CA -0.701 61.364 62.300 -0.391 0.000 0.930 364 V CB 1.724 33.674 31.823 0.212 0.000 1.014 364 V HN 0.698 nan 8.190 nan 0.000 0.425 365 F N 3.827 123.222 119.950 -0.924 0.000 2.546 365 F HA 0.549 5.056 4.527 -0.034 0.000 0.320 365 F C 0.281 175.754 175.800 -0.546 0.000 1.076 365 F CA -0.845 56.736 58.000 -0.699 0.000 0.928 365 F CB 1.718 40.185 39.000 -0.888 0.000 1.189 365 F HN 0.489 nan 8.300 nan 0.000 0.465 366 N N 3.518 122.075 118.700 -0.238 0.000 2.462 366 N HA 0.257 4.976 4.740 -0.035 0.000 0.242 366 N C -2.129 173.078 175.510 -0.505 0.000 1.010 366 N CA -2.081 50.583 53.050 -0.644 0.000 0.939 366 N CB 1.509 39.896 38.487 -0.166 0.000 1.127 366 N HN 0.165 nan 8.380 nan 0.000 0.509 367 P HA -0.133 nan 4.420 nan 0.000 0.215 367 P C 0.702 177.754 177.300 -0.413 0.000 1.163 367 P CA 1.820 64.618 63.100 -0.503 0.000 0.894 367 P CB 0.000 31.349 31.700 -0.585 0.000 0.791 368 W N -0.095 121.188 121.300 -0.028 0.000 2.381 368 W HA -0.012 4.627 4.660 -0.034 0.000 0.301 368 W C 2.475 179.018 176.519 0.040 0.000 1.205 368 W CA 0.823 58.227 57.345 0.099 0.000 1.285 368 W CB -0.875 28.692 29.460 0.178 0.000 1.133 368 W HN -0.094 nan 8.180 nan 0.000 0.521 369 K N 0.166 120.664 120.400 0.163 0.000 2.026 369 K HA -0.236 4.063 4.320 -0.035 0.000 0.208 369 K C 2.085 178.661 176.600 -0.040 0.000 1.048 369 K CA 1.716 58.041 56.287 0.064 0.000 0.929 369 K CB -0.322 32.212 32.500 0.056 0.000 0.713 369 K HN -0.008 nan 8.250 nan 0.000 0.439 370 Q N 1.112 120.878 119.800 -0.058 0.000 2.030 370 Q HA -0.236 4.084 4.340 -0.035 0.000 0.204 370 Q C 2.045 178.032 176.000 -0.020 0.000 0.986 370 Q CA 1.874 57.641 55.803 -0.059 0.000 0.843 370 Q CB -0.127 28.562 28.738 -0.081 0.000 0.904 370 Q HN 0.277 nan 8.270 nan 0.000 0.420 371 Q N -0.087 119.717 119.800 0.007 0.000 2.112 371 Q HA -0.279 4.041 4.340 -0.035 0.000 0.206 371 Q C 1.875 177.927 176.000 0.086 0.000 0.987 371 Q CA 2.026 57.886 55.803 0.096 0.000 0.858 371 Q CB -0.195 28.631 28.738 0.146 0.000 0.905 371 Q HN 0.540 nan 8.270 nan 0.000 0.420 372 E N -0.152 120.007 120.200 -0.068 0.000 2.208 372 E HA -0.168 4.161 4.350 -0.035 0.000 0.193 372 E C 1.866 178.308 176.600 -0.264 0.000 0.988 372 E CA 0.860 57.022 56.400 -0.396 0.000 0.828 372 E CB 0.107 29.575 29.700 -0.386 0.000 0.763 372 E HN 0.252 nan 8.360 nan 0.000 0.478 373 K N -0.537 119.697 120.400 -0.276 0.000 2.098 373 K HA -0.048 4.252 4.320 -0.035 0.000 0.203 373 K C 1.026 177.368 176.600 -0.430 0.000 1.051 373 K CA 0.827 56.857 56.287 -0.429 0.000 0.957 373 K CB 0.052 32.108 32.500 -0.741 0.000 0.738 373 K HN 0.085 nan 8.250 nan 0.000 0.447 374 F N 0.404 120.293 119.950 -0.102 0.000 2.765 374 F HA 0.168 4.675 4.527 -0.034 0.000 0.302 374 F C 0.113 175.942 175.800 0.048 0.000 1.111 374 F CA -0.013 57.857 58.000 -0.216 0.000 1.359 374 F CB 0.529 39.266 39.000 -0.439 0.000 1.097 374 F HN -0.019 nan 8.300 nan 0.000 0.577 375 D N -0.450 120.097 120.400 0.244 0.000 3.220 375 D HA 0.147 4.767 4.640 -0.035 0.000 0.309 375 D C -1.763 174.723 176.300 0.309 0.000 1.276 375 D CA -1.526 52.650 54.000 0.294 0.000 0.736 375 D CB 0.586 41.580 40.800 0.323 0.000 1.304 375 D HN -0.123 nan 8.370 nan 0.000 0.582 376 P HA -0.162 nan 4.420 nan 0.000 0.216 376 P C 0.606 178.089 177.300 0.305 0.000 1.150 376 P CA 1.213 64.425 63.100 0.187 0.000 0.843 376 P CB 0.506 32.263 31.700 0.096 0.000 0.787 377 E N -1.090 119.240 120.200 0.217 0.000 2.479 377 E HA 0.254 4.583 4.350 -0.035 0.000 0.193 377 E C 1.247 177.918 176.600 0.119 0.000 1.049 377 E CA 0.315 56.804 56.400 0.148 0.000 0.870 377 E CB -0.376 29.382 29.700 0.096 0.000 0.944 377 E HN 0.210 nan 8.360 nan 0.000 0.492 378 A N 1.434 124.357 122.820 0.171 0.000 2.816 378 A HA -0.349 3.950 4.320 -0.035 0.000 0.270 378 A C 1.443 179.081 177.584 0.090 0.000 1.413 378 A CA 1.632 53.723 52.037 0.090 0.000 0.866 378 A CB -2.175 16.763 19.000 -0.104 0.000 1.032 378 A HN 0.300 nan 8.150 nan 0.000 0.642 379 K N -1.788 118.692 120.400 0.132 0.000 2.057 379 K HA -0.113 4.186 4.320 -0.035 0.000 0.207 379 K C 1.601 178.294 176.600 0.155 0.000 1.049 379 K CA 1.719 58.072 56.287 0.110 0.000 0.931 379 K CB -0.223 32.348 32.500 0.118 0.000 0.714 379 K HN 0.695 nan 8.250 nan 0.000 0.440 380 F N 1.991 122.006 119.950 0.108 0.000 2.102 380 F HA -0.140 4.365 4.527 -0.036 0.000 0.298 380 F C 1.904 177.827 175.800 0.206 0.000 1.105 380 F CA 1.171 59.281 58.000 0.185 0.000 1.239 380 F CB -0.232 38.882 39.000 0.190 0.000 0.991 380 F HN -0.107 nan 8.300 nan 0.000 0.474 381 I N 0.278 120.909 120.570 0.101 0.000 2.163 381 I HA -0.340 3.809 4.170 -0.035 0.000 0.243 381 I C 2.322 178.376 176.117 -0.106 0.000 1.085 381 I CA 1.642 62.920 61.300 -0.037 0.000 1.347 381 I CB -0.529 37.484 38.000 0.022 0.000 1.044 381 I HN 0.087 nan 8.210 nan 0.000 0.408 382 K N 0.213 120.561 120.400 -0.087 0.000 2.209 382 K HA -0.224 4.075 4.320 -0.035 0.000 0.204 382 K C 1.973 178.459 176.600 -0.190 0.000 1.048 382 K CA 1.144 57.358 56.287 -0.121 0.000 0.940 382 K CB -0.059 32.387 32.500 -0.090 0.000 0.729 382 K HN 0.115 nan 8.250 nan 0.000 0.451 383 E N -0.685 119.359 120.200 -0.261 0.000 2.274 383 E HA -0.134 4.195 4.350 -0.035 0.000 0.194 383 E C 0.725 176.842 176.600 -0.804 0.000 0.996 383 E CA 1.131 57.216 56.400 -0.524 0.000 0.840 383 E CB 0.109 29.468 29.700 -0.568 0.000 0.772 383 E HN 0.341 nan 8.360 nan 0.000 0.491 384 W N -1.257 119.866 121.300 -0.295 0.000 2.865 384 W HA 0.317 4.955 4.660 -0.037 0.000 0.300 384 W C -0.226 176.185 176.519 -0.181 0.000 1.096 384 W CA -0.290 56.896 57.345 -0.265 0.000 1.524 384 W CB 0.871 30.081 29.460 -0.417 0.000 0.991 384 W HN -0.299 nan 8.180 nan 0.000 0.571 385 V N 2.236 122.144 119.914 -0.010 0.000 2.288 385 V HA 0.105 4.204 4.120 -0.035 0.000 0.266 385 V C 1.112 177.173 176.094 -0.054 0.000 1.048 385 V CA -0.304 61.986 62.300 -0.018 0.000 0.842 385 V CB 0.706 32.482 31.823 -0.078 0.000 1.064 385 V HN -0.070 nan 8.190 nan 0.000 0.472 386 E N 4.116 124.305 120.200 -0.019 0.000 2.068 386 E HA -0.283 4.046 4.350 -0.035 0.000 0.207 386 E C 2.162 178.740 176.600 -0.037 0.000 1.032 386 E CA 2.407 58.789 56.400 -0.030 0.000 0.839 386 E CB 0.058 29.759 29.700 0.002 0.000 0.758 386 E HN 0.826 nan 8.360 nan 0.000 0.457 387 E N 0.296 120.490 120.200 -0.011 0.000 2.118 387 E HA -0.210 4.119 4.350 -0.035 0.000 0.195 387 E C 2.008 178.561 176.600 -0.079 0.000 0.992 387 E CA 1.236 57.629 56.400 -0.011 0.000 0.804 387 E CB -0.552 29.191 29.700 0.071 0.000 0.741 387 E HN 0.415 nan 8.360 nan 0.000 0.458 388 L N 0.849 121.974 121.223 -0.162 0.000 2.612 388 L HA 0.124 4.444 4.340 -0.035 0.000 0.230 388 L C 2.149 178.939 176.870 -0.134 0.000 1.140 388 L CA -0.048 54.675 54.840 -0.195 0.000 0.896 388 L CB -0.241 41.628 42.059 -0.316 0.000 1.065 388 L HN -0.001 nan 8.230 nan 0.000 0.447 389 K N 1.538 121.875 120.400 -0.105 0.000 2.160 389 K HA -0.214 4.085 4.320 -0.035 0.000 0.206 389 K C 0.726 177.279 176.600 -0.078 0.000 1.047 389 K CA 1.898 58.129 56.287 -0.093 0.000 0.930 389 K CB -0.065 32.386 32.500 -0.082 0.000 0.720 389 K HN 0.334 nan 8.250 nan 0.000 0.450 390 D N -1.226 119.133 120.400 -0.069 0.000 2.469 390 D HA 0.103 4.722 4.640 -0.035 0.000 0.213 390 D C -0.736 175.531 176.300 -0.056 0.000 1.135 390 D CA -0.159 53.807 54.000 -0.056 0.000 0.834 390 D CB 0.715 41.490 40.800 -0.042 0.000 1.009 390 D HN -0.134 nan 8.370 nan 0.000 0.507 391 V N 3.657 123.529 119.914 -0.071 0.000 2.572 391 V HA 0.168 4.267 4.120 -0.035 0.000 0.291 391 V C -1.849 174.200 176.094 -0.075 0.000 1.039 391 V CA -1.293 60.964 62.300 -0.072 0.000 1.055 391 V CB 0.513 32.281 31.823 -0.092 0.000 0.969 391 V HN 0.055 nan 8.190 nan 0.000 0.482 392 P HA 0.141 nan 4.420 nan 0.000 0.271 392 P C -1.994 175.260 177.300 -0.077 0.000 1.216 392 P CA -1.460 61.609 63.100 -0.053 0.000 0.776 392 P CB 0.600 32.280 31.700 -0.033 0.000 0.881 393 P HA -0.283 nan 4.420 nan 0.000 0.217 393 P C 1.777 179.000 177.300 -0.128 0.000 1.162 393 P CA 1.818 64.827 63.100 -0.152 0.000 0.901 393 P CB -0.367 31.315 31.700 -0.029 0.000 0.793 394 S N -0.467 115.240 115.700 0.011 0.000 2.381 394 S HA -0.210 4.239 4.470 -0.035 0.000 0.230 394 S C 2.055 176.662 174.600 0.010 0.000 1.052 394 S CA 1.745 59.981 58.200 0.061 0.000 1.068 394 S CB -0.978 62.242 63.200 0.033 0.000 0.918 394 S HN 0.056 nan 8.310 nan 0.000 0.448 395 I N 0.841 121.384 120.570 -0.045 0.000 2.202 395 I HA -0.134 4.015 4.170 -0.035 0.000 0.242 395 I C 2.273 178.339 176.117 -0.086 0.000 1.091 395 I CA 1.246 62.502 61.300 -0.073 0.000 1.368 395 I CB -0.442 37.516 38.000 -0.069 0.000 1.058 395 I HN 0.322 nan 8.210 nan 0.000 0.410 396 I N 0.478 120.975 120.570 -0.122 0.000 2.185 396 I HA -0.350 3.799 4.170 -0.035 0.000 0.246 396 I C 2.267 178.387 176.117 0.004 0.000 1.088 396 I CA 1.411 62.637 61.300 -0.124 0.000 1.347 396 I CB -0.674 37.179 38.000 -0.246 0.000 1.041 396 I HN 0.356 nan 8.210 nan 0.000 0.415 397 H N -0.155 118.984 119.070 0.116 0.000 2.563 397 H HA 0.099 4.634 4.556 -0.035 0.000 0.272 397 H C 1.289 176.698 175.328 0.135 0.000 1.005 397 H CA 0.594 56.769 56.048 0.212 0.000 1.171 397 H CB 0.150 30.004 29.762 0.154 0.000 1.351 397 H HN 0.268 nan 8.280 nan 0.000 0.602 398 S N -0.392 115.279 115.700 -0.048 0.000 2.993 398 S HA 0.124 4.574 4.470 -0.035 0.000 0.257 398 S C 1.442 175.569 174.600 -0.789 0.000 0.997 398 S CA -0.371 57.443 58.200 -0.643 0.000 1.191 398 S CB 0.433 63.351 63.200 -0.469 0.000 1.143 398 S HN 0.220 nan 8.310 nan 0.000 0.655 399 I N 2.423 122.822 120.570 -0.285 0.000 2.908 399 I HA -0.272 3.878 4.170 -0.035 0.000 0.271 399 I C 1.737 177.777 176.117 -0.128 0.000 1.275 399 I CA 1.384 62.619 61.300 -0.108 0.000 1.446 399 I CB 0.016 38.100 38.000 0.141 0.000 1.092 399 I HN 0.586 nan 8.210 nan 0.000 0.482 400 Y N -0.895 119.246 120.300 -0.266 0.000 2.519 400 Y HA 0.090 4.619 4.550 -0.035 0.000 0.287 400 Y C 2.015 177.817 175.900 -0.164 0.000 1.128 400 Y CA 0.252 58.187 58.100 -0.275 0.000 1.282 400 Y CB -0.843 37.231 38.460 -0.644 0.000 1.027 400 Y HN -0.029 nan 8.280 nan 0.000 0.551 401 K N 0.102 120.231 120.400 -0.450 0.000 2.166 401 K HA 0.027 4.326 4.320 -0.035 0.000 0.201 401 K C 1.460 177.994 176.600 -0.110 0.000 1.052 401 K CA 1.091 57.246 56.287 -0.219 0.000 0.969 401 K CB 0.013 32.310 32.500 -0.339 0.000 0.761 401 K HN 0.348 nan 8.250 nan 0.000 0.459 402 T N 0.137 114.617 114.554 -0.123 0.000 3.070 402 T HA 0.229 4.558 4.350 -0.035 0.000 0.295 402 T C -1.039 173.664 174.700 0.005 0.000 1.221 402 T CA -0.222 61.848 62.100 -0.049 0.000 0.926 402 T CB 0.584 69.420 68.868 -0.053 0.000 2.158 402 T HN -0.027 nan 8.240 nan 0.000 0.573 403 K N 1.499 121.918 120.400 0.031 0.000 2.599 403 K HA 0.280 4.579 4.320 -0.035 0.000 0.300 403 K C -0.907 175.739 176.600 0.075 0.000 1.437 403 K CA -0.273 56.055 56.287 0.069 0.000 0.989 403 K CB -0.373 32.159 32.500 0.054 0.000 1.423 403 K HN 0.572 nan 8.250 nan 0.000 0.507 404 V N 1.305 121.281 119.914 0.104 0.000 2.963 404 V HA 0.682 4.781 4.120 -0.035 0.000 0.306 404 V C -1.866 174.293 176.094 0.108 0.000 1.077 404 V CA -1.094 61.257 62.300 0.086 0.000 1.124 404 V CB 0.100 31.964 31.823 0.068 0.000 0.987 404 V HN 0.659 nan 8.190 nan 0.000 0.487 405 P HA 0.243 nan 4.420 nan 0.000 0.268 405 P C 0.907 178.265 177.300 0.097 0.000 1.204 405 P CA 1.299 64.442 63.100 0.071 0.000 0.768 405 P CB 0.977 32.704 31.700 0.045 0.000 0.842 406 G N 1.920 110.777 108.800 0.095 0.000 2.212 406 G HA2 -0.300 3.640 3.960 -0.035 0.000 0.266 406 G HA3 -0.300 3.640 3.960 -0.035 0.000 0.266 406 G C -0.303 174.701 174.900 0.174 0.000 0.978 406 G CA 0.254 45.419 45.100 0.108 0.000 0.632 406 G HN 0.636 nan 8.290 nan 0.000 0.537 407 Y N 3.494 123.819 120.300 0.042 0.000 2.356 407 Y HA 0.567 5.096 4.550 -0.035 0.000 0.334 407 Y C -2.003 173.940 175.900 0.071 0.000 0.958 407 Y CA -2.807 55.325 58.100 0.054 0.000 1.196 407 Y CB 1.797 40.287 38.460 0.050 0.000 1.137 407 Y HN 0.090 nan 8.280 nan 0.000 0.485 408 P HA 0.013 nan 4.420 nan 0.000 0.266 408 P C -0.522 176.587 177.300 -0.318 0.000 1.195 408 P CA 0.194 63.150 63.100 -0.240 0.000 0.768 408 P CB 0.978 32.573 31.700 -0.176 0.000 0.838 409 S N 2.960 118.613 115.700 -0.079 0.000 2.617 409 S HA 0.379 4.828 4.470 -0.035 0.000 0.269 409 S C -2.249 172.384 174.600 0.055 0.000 1.292 409 S CA -1.546 56.660 58.200 0.010 0.000 1.010 409 S CB -0.636 62.603 63.200 0.066 0.000 0.944 409 S HN 0.390 nan 8.310 nan 0.000 0.536 410 P HA -0.074 nan 4.420 nan 0.000 0.257 410 P C 0.839 178.299 177.300 0.266 0.000 1.153 410 P CA 0.305 63.535 63.100 0.218 0.000 0.762 410 P CB -0.125 31.691 31.700 0.193 0.000 0.743 411 I N 1.862 122.633 120.570 0.334 0.000 3.444 411 I HA 0.077 4.226 4.170 -0.035 0.000 0.287 411 I C 0.400 176.633 176.117 0.193 0.000 1.302 411 I CA 0.009 61.461 61.300 0.253 0.000 1.368 411 I CB -0.215 37.937 38.000 0.253 0.000 1.048 411 I HN 0.107 nan 8.210 nan 0.000 0.487 412 V N -2.609 117.470 119.914 0.276 0.000 3.279 412 V HA 0.293 4.392 4.120 -0.035 0.000 0.281 412 V C -1.230 175.070 176.094 0.343 0.000 1.601 412 V CA -1.042 61.369 62.300 0.184 0.000 1.044 412 V CB 1.250 33.051 31.823 -0.037 0.000 1.205 412 V HN 0.329 nan 8.190 nan 0.000 0.464 413 N N 2.494 121.331 118.700 0.228 0.000 2.439 413 N HA 0.162 4.882 4.740 -0.035 0.000 0.249 413 N C 1.028 176.667 175.510 0.215 0.000 1.003 413 N CA -0.284 52.919 53.050 0.255 0.000 0.942 413 N CB 0.885 39.419 38.487 0.077 0.000 1.115 413 N HN 1.054 nan 8.380 nan 0.000 0.505 414 W N 5.154 126.649 121.300 0.326 0.000 2.338 414 W HA -0.183 4.457 4.660 -0.034 0.000 0.304 414 W C 1.045 177.651 176.519 0.145 0.000 1.212 414 W CA 0.237 57.695 57.345 0.187 0.000 1.264 414 W CB -0.836 28.807 29.460 0.305 0.000 1.142 414 W HN 0.413 nan 8.180 nan 0.000 0.512 415 L N 1.898 122.394 121.223 -1.210 0.000 1.989 415 L HA -0.227 4.092 4.340 -0.035 0.000 0.211 415 L C 2.520 179.129 176.870 -0.435 0.000 1.071 415 L CA 2.649 56.810 54.840 -1.131 0.000 0.749 415 L CB -1.016 40.416 42.059 -1.045 0.000 0.890 415 L HN 0.114 nan 8.230 nan 0.000 0.431 416 E N -0.973 119.065 120.200 -0.269 0.000 2.051 416 E HA -0.219 4.111 4.350 -0.035 0.000 0.192 416 E C 2.161 178.714 176.600 -0.078 0.000 0.991 416 E CA 0.865 57.183 56.400 -0.137 0.000 0.799 416 E CB -0.034 29.612 29.700 -0.090 0.000 0.748 416 E HN 0.411 nan 8.360 nan 0.000 0.449 417 R N 0.629 121.090 120.500 -0.065 0.000 2.082 417 R HA -0.123 4.196 4.340 -0.035 0.000 0.234 417 R C 2.515 178.806 176.300 -0.015 0.000 1.136 417 R CA 1.037 57.122 56.100 -0.026 0.000 0.935 417 R CB -1.232 29.038 30.300 -0.050 0.000 0.842 417 R HN 0.143 nan 8.270 nan 0.000 0.430 418 V N 2.678 122.590 119.914 -0.003 0.000 2.380 418 V HA -0.268 3.831 4.120 -0.035 0.000 0.251 418 V C 2.109 178.198 176.094 -0.008 0.000 1.063 418 V CA 1.850 64.191 62.300 0.068 0.000 1.055 418 V CB -0.596 31.369 31.823 0.237 0.000 0.657 418 V HN 0.328 nan 8.190 nan 0.000 0.455 419 N N -0.819 117.842 118.700 -0.066 0.000 2.142 419 N HA -0.181 4.538 4.740 -0.035 0.000 0.186 419 N C 1.822 177.251 175.510 -0.136 0.000 1.023 419 N CA 1.833 54.815 53.050 -0.113 0.000 0.852 419 N CB -0.353 38.075 38.487 -0.099 0.000 0.998 419 N HN 0.683 nan 8.380 nan 0.000 0.424 420 Y N 2.046 122.231 120.300 -0.191 0.000 2.163 420 Y HA -0.162 4.367 4.550 -0.035 0.000 0.288 420 Y C 2.301 178.009 175.900 -0.319 0.000 1.136 420 Y CA 1.191 59.154 58.100 -0.230 0.000 1.147 420 Y CB -0.285 38.040 38.460 -0.225 0.000 0.987 420 Y HN -0.234 nan 8.280 nan 0.000 0.509 421 V N 1.159 120.821 119.914 -0.420 0.000 2.332 421 V HA -0.344 3.755 4.120 -0.035 0.000 0.248 421 V C 2.386 178.323 176.094 -0.261 0.000 1.055 421 V CA 2.401 64.391 62.300 -0.516 0.000 1.038 421 V CB -0.769 30.956 31.823 -0.163 0.000 0.651 421 V HN 0.384 nan 8.190 nan 0.000 0.450 422 K N 0.836 121.018 120.400 -0.363 0.000 2.057 422 K HA -0.190 4.109 4.320 -0.035 0.000 0.206 422 K C 2.427 178.772 176.600 -0.425 0.000 1.050 422 K CA 1.747 57.599 56.287 -0.726 0.000 0.935 422 K CB -0.273 31.571 32.500 -1.094 0.000 0.715 422 K HN 0.619 nan 8.250 nan 0.000 0.439 423 S N 0.678 116.144 115.700 -0.389 0.000 2.383 423 S HA -0.155 4.294 4.470 -0.035 0.000 0.229 423 S C 1.766 176.191 174.600 -0.292 0.000 1.030 423 S CA 1.057 59.072 58.200 -0.307 0.000 1.002 423 S CB -0.337 62.687 63.200 -0.293 0.000 0.829 423 S HN 0.306 nan 8.310 nan 0.000 0.467 424 E N 0.506 120.447 120.200 -0.431 0.000 2.153 424 E HA -0.077 4.252 4.350 -0.035 0.000 0.194 424 E C 1.727 178.251 176.600 -0.126 0.000 0.988 424 E CA 1.074 57.263 56.400 -0.352 0.000 0.811 424 E CB -0.345 29.035 29.700 -0.535 0.000 0.746 424 E HN 0.780 nan 8.360 nan 0.000 0.466 425 Y N 1.159 121.357 120.300 -0.170 0.000 2.153 425 Y HA -0.138 4.391 4.550 -0.035 0.000 0.289 425 Y C 2.534 178.464 175.900 0.050 0.000 1.127 425 Y CA 1.332 59.452 58.100 0.034 0.000 1.131 425 Y CB 0.048 38.555 38.460 0.078 0.000 0.995 425 Y HN -0.066 nan 8.280 nan 0.000 0.505 426 K N 0.062 120.526 120.400 0.107 0.000 2.074 426 K HA -0.251 4.048 4.320 -0.035 0.000 0.209 426 K C 1.934 178.530 176.600 -0.006 0.000 1.048 426 K CA 1.373 57.680 56.287 0.033 0.000 0.926 426 K CB -0.337 32.130 32.500 -0.054 0.000 0.713 426 K HN 0.284 nan 8.250 nan 0.000 0.444 427 N N 1.240 119.912 118.700 -0.048 0.000 2.060 427 N HA -0.141 4.579 4.740 -0.035 0.000 0.195 427 N C 0.679 176.151 175.510 -0.063 0.000 1.028 427 N CA 0.908 53.917 53.050 -0.069 0.000 0.861 427 N CB -0.186 38.240 38.487 -0.103 0.000 1.029 427 N HN -0.107 nan 8.380 nan 0.000 0.428 428 V N 0.000 119.876 119.914 -0.064 0.000 2.409 428 V HA 0.000 4.099 4.120 -0.035 0.000 0.244 428 V CA 0.000 62.239 62.300 -0.101 0.000 1.235 428 V CB 0.000 31.748 31.823 -0.126 0.000 1.184 428 V HN 0.000 nan 8.190 nan 0.000 0.556