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 3c02_1_A DATA FIRST_RESID 8 DATA SEQUENCE SYVREFIGEF LGTFVLMFLG EGATANFHTT GLSGDWYKLC LGWGLAVFFG DATA SEQUENCE ILVSAKLSGA HLNLAVSIGL SSINKFDLKK IPVYFFAQLL GAFVGTSTVY DATA SEQUENCE GLYHGFISNS KIPQFAWETS RNPSISLTGA FFNELILTGI LLLVILVVVD DATA SEQUENCE ENICGKFHIL KLSSVVGLII LCIGITFGGN TGFALNPSRD LGSRFLSLIA DATA SEQUENCE YGKDTFTKDN FYFWVPLVAP CVGSVVFCQF YDKVICPLVD LA 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.663 174.600 0.106 0.000 1.055 8 S CA 0.000 58.243 58.200 0.071 0.000 1.107 8 S CB 0.000 63.237 63.200 0.062 0.000 0.593 9 Y N 1.420 121.785 120.300 0.109 0.000 2.207 9 Y HA 0.015 4.560 4.550 -0.007 0.000 0.287 9 Y C 2.166 178.164 175.900 0.164 0.000 1.156 9 Y CA 1.541 59.734 58.100 0.156 0.000 1.182 9 Y CB -1.895 36.644 38.460 0.131 0.000 0.979 9 Y HN 0.298 nan 8.280 nan 0.000 0.521 10 V N 1.709 121.684 119.914 0.102 0.000 2.307 10 V HA -0.225 3.891 4.120 -0.007 0.000 0.245 10 V C 2.757 178.928 176.094 0.129 0.000 1.045 10 V CA 2.321 64.674 62.300 0.088 0.000 1.024 10 V CB -0.977 30.859 31.823 0.021 0.000 0.651 10 V HN 0.521 nan 8.190 nan 0.000 0.449 11 R N 0.289 120.845 120.500 0.093 0.000 2.091 11 R HA -0.225 4.111 4.340 -0.007 0.000 0.238 11 R C 2.212 178.558 176.300 0.077 0.000 1.136 11 R CA 2.194 58.342 56.100 0.079 0.000 0.959 11 R CB -0.231 30.106 30.300 0.062 0.000 0.856 11 R HN 0.629 nan 8.270 nan 0.000 0.437 12 E N -0.405 119.850 120.200 0.092 0.000 2.072 12 E HA -0.189 4.157 4.350 -0.007 0.000 0.191 12 E C 1.712 178.244 176.600 -0.112 0.000 0.985 12 E CA 1.313 57.719 56.400 0.010 0.000 0.801 12 E CB -0.246 29.551 29.700 0.162 0.000 0.750 12 E HN 0.337 nan 8.360 nan 0.000 0.452 13 F N 1.433 121.333 119.950 -0.084 0.000 2.091 13 F HA -0.245 4.278 4.527 -0.006 0.000 0.299 13 F C 1.975 177.754 175.800 -0.035 0.000 1.103 13 F CA 1.502 59.464 58.000 -0.064 0.000 1.228 13 F CB -0.035 38.966 39.000 0.002 0.000 0.984 13 F HN -0.073 nan 8.300 nan 0.000 0.477 14 I N 0.038 120.729 120.570 0.202 0.000 2.252 14 I HA -0.211 3.954 4.170 -0.007 0.000 0.245 14 I C 2.770 178.910 176.117 0.038 0.000 1.102 14 I CA 1.292 62.675 61.300 0.140 0.000 1.385 14 I CB -1.272 36.807 38.000 0.131 0.000 1.064 14 I HN 0.315 nan 8.210 nan 0.000 0.414 15 G N 0.392 109.181 108.800 -0.019 0.000 2.446 15 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.217 15 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.217 15 G C 1.572 176.403 174.900 -0.114 0.000 1.168 15 G CA 0.597 45.666 45.100 -0.052 0.000 0.771 15 G HN 0.274 nan 8.290 nan 0.000 0.551 16 E N -0.121 119.929 120.200 -0.250 0.000 2.107 16 E HA -0.044 4.302 4.350 -0.007 0.000 0.191 16 E C 2.056 178.522 176.600 -0.223 0.000 0.982 16 E CA 0.309 56.536 56.400 -0.288 0.000 0.809 16 E CB -0.333 29.070 29.700 -0.495 0.000 0.756 16 E HN 0.497 nan 8.360 nan 0.000 0.459 17 F N 1.383 121.084 119.950 -0.414 0.000 2.113 17 F HA -0.187 4.337 4.527 -0.006 0.000 0.297 17 F C 2.178 177.914 175.800 -0.107 0.000 1.103 17 F CA 0.992 58.783 58.000 -0.348 0.000 1.248 17 F CB -0.183 38.525 39.000 -0.487 0.000 0.999 17 F HN 0.025 nan 8.300 nan 0.000 0.475 18 L N 0.691 121.910 121.223 -0.008 0.000 2.027 18 L HA 0.126 4.461 4.340 -0.007 0.000 0.206 18 L C 2.478 179.351 176.870 0.005 0.000 1.074 18 L CA 2.243 57.091 54.840 0.014 0.000 0.745 18 L CB -1.617 40.495 42.059 0.088 0.000 0.898 18 L HN 0.199 nan 8.230 nan 0.000 0.433 19 G N -1.398 107.395 108.800 -0.011 0.000 2.491 19 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.218 19 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.218 19 G C 1.404 176.296 174.900 -0.015 0.000 1.180 19 G CA 1.422 46.525 45.100 0.006 0.000 0.774 19 G HN 0.461 nan 8.290 nan 0.000 0.562 20 T N 0.664 115.173 114.554 -0.075 0.000 2.867 20 T HA -0.079 4.267 4.350 -0.007 0.000 0.268 20 T C 1.923 176.549 174.700 -0.123 0.000 1.057 20 T CA 1.036 63.091 62.100 -0.076 0.000 1.136 20 T CB -0.254 68.564 68.868 -0.082 0.000 0.874 20 T HN 0.292 nan 8.240 nan 0.000 0.466 21 F N 2.131 121.860 119.950 -0.369 0.000 2.102 21 F HA -0.127 4.397 4.527 -0.005 0.000 0.298 21 F C 2.174 177.900 175.800 -0.124 0.000 1.105 21 F CA 0.981 58.764 58.000 -0.363 0.000 1.239 21 F CB -0.597 38.038 39.000 -0.609 0.000 0.991 21 F HN -0.093 nan 8.300 nan 0.000 0.474 22 V N 0.704 120.562 119.914 -0.094 0.000 2.358 22 V HA -0.251 3.864 4.120 -0.007 0.000 0.246 22 V C 2.386 178.437 176.094 -0.072 0.000 1.047 22 V CA 1.635 63.894 62.300 -0.069 0.000 1.035 22 V CB -0.796 31.097 31.823 0.116 0.000 0.658 22 V HN 0.507 nan 8.190 nan 0.000 0.452 23 L N -0.376 120.829 121.223 -0.030 0.000 2.013 23 L HA -0.209 4.127 4.340 -0.007 0.000 0.212 23 L C 2.220 179.025 176.870 -0.109 0.000 1.073 23 L CA 2.348 57.187 54.840 -0.003 0.000 0.753 23 L CB -0.547 41.554 42.059 0.070 0.000 0.890 23 L HN 0.187 nan 8.230 nan 0.000 0.432 24 M N -1.938 117.574 119.600 -0.148 0.000 2.334 24 M HA -0.047 4.429 4.480 -0.007 0.000 0.266 24 M C 2.254 178.363 176.300 -0.318 0.000 1.082 24 M CA 1.028 56.232 55.300 -0.160 0.000 1.141 24 M CB -1.067 31.487 32.600 -0.077 0.000 1.380 24 M HN 0.361 nan 8.290 nan 0.000 0.440 25 F N 1.758 121.358 119.950 -0.583 0.000 2.075 25 F HA -0.173 4.352 4.527 -0.004 0.000 0.297 25 F C 1.984 177.538 175.800 -0.410 0.000 1.113 25 F CA 1.694 59.335 58.000 -0.599 0.000 1.218 25 F CB -0.342 38.088 39.000 -0.950 0.000 0.984 25 F HN -0.018 nan 8.300 nan 0.000 0.472 26 L N -0.358 120.652 121.223 -0.356 0.000 2.109 26 L HA -0.046 4.290 4.340 -0.007 0.000 0.207 26 L C 2.765 179.255 176.870 -0.632 0.000 1.086 26 L CA 1.195 55.790 54.840 -0.407 0.000 0.760 26 L CB -1.475 40.497 42.059 -0.145 0.000 0.910 26 L HN 0.341 nan 8.230 nan 0.000 0.437 27 G N -0.626 107.652 108.800 -0.871 0.000 2.394 27 G HA2 -0.174 3.782 3.960 -0.007 0.000 0.215 27 G HA3 -0.174 3.782 3.960 -0.007 0.000 0.215 27 G C 1.453 175.406 174.900 -1.579 0.000 1.165 27 G CA 0.202 44.132 45.100 -1.951 0.000 0.784 27 G HN 0.243 nan 8.290 nan 0.000 0.535 28 E N 0.876 120.626 120.200 -0.750 0.000 2.208 28 E HA -0.039 4.307 4.350 -0.007 0.000 0.193 28 E C 2.708 179.181 176.600 -0.212 0.000 0.988 28 E CA 0.765 57.043 56.400 -0.203 0.000 0.828 28 E CB -0.524 29.128 29.700 -0.080 0.000 0.763 28 E HN 0.367 nan 8.360 nan 0.000 0.478 29 G N 1.636 110.186 108.800 -0.416 0.000 2.440 29 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.218 29 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.218 29 G C 1.760 176.500 174.900 -0.267 0.000 1.154 29 G CA 1.236 46.154 45.100 -0.304 0.000 0.767 29 G HN 0.386 nan 8.290 nan 0.000 0.552 30 A N 0.177 122.760 122.820 -0.395 0.000 1.902 30 A HA -0.012 4.304 4.320 -0.007 0.000 0.217 30 A C 2.526 180.017 177.584 -0.156 0.000 1.181 30 A CA 2.434 54.284 52.037 -0.312 0.000 0.623 30 A CB -0.966 17.732 19.000 -0.504 0.000 0.818 30 A HN 0.294 nan 8.150 nan 0.000 0.443 31 T N 0.279 114.775 114.554 -0.098 0.000 2.684 31 T HA -0.063 4.282 4.350 -0.007 0.000 0.267 31 T C 2.230 176.979 174.700 0.082 0.000 1.036 31 T CA 1.749 63.901 62.100 0.087 0.000 1.148 31 T CB -0.464 68.554 68.868 0.250 0.000 0.863 31 T HN 0.605 nan 8.240 nan 0.000 0.436 32 A N 2.201 124.963 122.820 -0.096 0.000 1.877 32 A HA -0.155 4.161 4.320 -0.007 0.000 0.216 32 A C 2.273 179.665 177.584 -0.320 0.000 1.186 32 A CA 1.734 53.533 52.037 -0.397 0.000 0.620 32 A CB -0.798 17.453 19.000 -1.249 0.000 0.822 32 A HN 0.537 nan 8.150 nan 0.000 0.443 33 N N -0.830 117.750 118.700 -0.201 0.000 2.166 33 N HA -0.189 4.547 4.740 -0.007 0.000 0.186 33 N C 1.669 177.152 175.510 -0.046 0.000 1.019 33 N CA 1.737 54.753 53.050 -0.057 0.000 0.856 33 N CB -0.376 38.110 38.487 -0.001 0.000 0.993 33 N HN 0.423 nan 8.380 nan 0.000 0.426 34 F N 1.275 121.113 119.950 -0.187 0.000 2.154 34 F HA -0.188 4.340 4.527 0.002 0.000 0.301 34 F C 1.905 177.536 175.800 -0.281 0.000 1.087 34 F CA 1.856 59.719 58.000 -0.228 0.000 1.274 34 F CB -0.444 38.385 39.000 -0.284 0.000 1.009 34 F HN 0.202 nan 8.300 nan 0.000 0.485 35 H N -1.583 117.407 119.070 -0.134 0.000 2.431 35 H HA 0.018 4.572 4.556 -0.004 0.000 0.295 35 H C 2.260 177.432 175.328 -0.259 0.000 1.038 35 H CA 1.763 57.665 56.048 -0.243 0.000 1.360 35 H CB -0.162 29.503 29.762 -0.162 0.000 1.433 35 H HN 0.329 nan 8.280 nan 0.000 0.536 36 T N -2.060 112.384 114.554 -0.183 0.000 3.037 36 T HA 0.055 4.401 4.350 -0.007 0.000 0.251 36 T C 0.823 175.417 174.700 -0.176 0.000 1.079 36 T CA 0.482 62.405 62.100 -0.295 0.000 1.067 36 T CB 0.022 68.396 68.868 -0.824 0.000 0.948 36 T HN 0.295 nan 8.240 nan 0.000 0.496 37 T N -1.511 112.963 114.554 -0.133 0.000 2.912 37 T HA 0.660 5.006 4.350 -0.007 0.000 0.299 37 T C 0.457 175.117 174.700 -0.066 0.000 1.052 37 T CA -0.185 61.874 62.100 -0.068 0.000 0.996 37 T CB 1.535 70.379 68.868 -0.040 0.000 1.070 37 T HN 1.104 nan 8.240 nan 0.000 0.465 38 G N 1.847 110.625 108.800 -0.037 0.000 2.750 38 G HA2 0.071 4.026 3.960 -0.007 0.000 0.228 38 G HA3 0.071 4.026 3.960 -0.007 0.000 0.228 38 G C -0.265 174.605 174.900 -0.050 0.000 1.367 38 G CA -0.380 44.702 45.100 -0.031 0.000 0.871 38 G HN 1.938 nan 8.290 nan 0.000 0.560 39 L N -0.754 120.447 121.223 -0.037 0.000 2.514 39 L HA 0.573 4.909 4.340 -0.007 0.000 0.280 39 L C 1.024 177.837 176.870 -0.096 0.000 1.223 39 L CA 0.384 55.196 54.840 -0.047 0.000 0.864 39 L CB 0.058 42.106 42.059 -0.018 0.000 1.118 39 L HN 1.333 nan 8.230 nan 0.000 0.494 40 S N 0.527 116.153 115.700 -0.122 0.000 2.652 40 S HA 0.668 5.134 4.470 -0.007 0.000 0.270 40 S C 1.086 175.558 174.600 -0.212 0.000 1.243 40 S CA -0.323 57.735 58.200 -0.236 0.000 0.999 40 S CB 1.005 64.076 63.200 -0.214 0.000 0.973 40 S HN 1.923 nan 8.310 nan 0.000 0.544 41 G N 0.220 108.778 108.800 -0.403 0.000 2.153 41 G HA2 -0.232 3.723 3.960 -0.007 0.000 0.252 41 G HA3 -0.232 3.723 3.960 -0.007 0.000 0.252 41 G C -0.207 174.850 174.900 0.261 0.000 0.994 41 G CA 0.241 45.310 45.100 -0.051 0.000 0.698 41 G HN 0.929 nan 8.290 nan 0.000 0.521 42 D N -0.135 120.392 120.400 0.212 0.000 2.508 42 D HA 0.118 4.754 4.640 -0.007 0.000 0.224 42 D C 1.245 177.863 176.300 0.530 0.000 1.171 42 D CA -0.729 53.467 54.000 0.325 0.000 1.006 42 D CB -0.486 40.425 40.800 0.184 0.000 1.073 42 D HN 0.415 nan 8.370 nan 0.000 0.513 43 W N 3.607 125.102 121.300 0.324 0.000 2.363 43 W HA -0.285 4.365 4.660 -0.018 0.000 0.296 43 W C 1.093 177.675 176.519 0.105 0.000 1.212 43 W CA 0.668 58.109 57.345 0.159 0.000 1.260 43 W CB -0.192 29.317 29.460 0.082 0.000 1.131 43 W HN 0.465 nan 8.180 nan 0.000 0.530 44 Y N 2.081 122.453 120.300 0.120 0.000 2.128 44 Y HA -0.291 4.251 4.550 -0.013 0.000 0.284 44 Y C 2.628 178.497 175.900 -0.051 0.000 1.154 44 Y CA 2.890 60.990 58.100 0.000 0.000 1.149 44 Y CB -1.021 37.469 38.460 0.050 0.000 0.976 44 Y HN -0.098 nan 8.280 nan 0.000 0.505 45 K N -0.093 120.189 120.400 -0.196 0.000 2.063 45 K HA -0.226 4.090 4.320 -0.007 0.000 0.208 45 K C 2.144 178.579 176.600 -0.275 0.000 1.048 45 K CA 1.730 57.840 56.287 -0.296 0.000 0.928 45 K CB -0.528 31.957 32.500 -0.025 0.000 0.713 45 K HN 0.434 nan 8.250 nan 0.000 0.442 46 L N 1.090 122.176 121.223 -0.230 0.000 2.017 46 L HA -0.183 4.153 4.340 -0.007 0.000 0.208 46 L C 2.098 178.833 176.870 -0.224 0.000 1.073 46 L CA 1.775 56.439 54.840 -0.293 0.000 0.745 46 L CB -0.668 40.974 42.059 -0.695 0.000 0.894 46 L HN 0.281 nan 8.230 nan 0.000 0.432 47 C N -0.954 118.115 119.300 -0.385 0.000 2.450 47 C HA -0.004 4.452 4.460 -0.007 0.000 0.279 47 C C 2.641 177.572 174.990 -0.098 0.000 1.335 47 C CA 0.534 59.442 59.018 -0.183 0.000 1.749 47 C CB -1.009 26.495 27.740 -0.392 0.000 1.963 47 C HN 0.687 nan 8.230 nan 0.000 0.501 48 L N 1.995 123.036 121.223 -0.304 0.000 2.056 48 L HA 0.096 4.432 4.340 -0.007 0.000 0.207 48 L C 2.430 179.211 176.870 -0.148 0.000 1.078 48 L CA 2.400 57.070 54.840 -0.283 0.000 0.749 48 L CB -1.319 40.393 42.059 -0.579 0.000 0.901 48 L HN 0.306 nan 8.230 nan 0.000 0.433 49 G N -1.070 107.626 108.800 -0.174 0.000 2.476 49 G HA2 -0.338 3.618 3.960 -0.007 0.000 0.218 49 G HA3 -0.338 3.618 3.960 -0.007 0.000 0.218 49 G C 1.324 176.128 174.900 -0.160 0.000 1.164 49 G CA 0.990 45.984 45.100 -0.176 0.000 0.768 49 G HN 0.557 nan 8.290 nan 0.000 0.560 50 W N 0.798 122.048 121.300 -0.085 0.000 2.381 50 W HA 0.106 4.759 4.660 -0.011 0.000 0.301 50 W C 2.831 179.359 176.519 0.015 0.000 1.205 50 W CA 0.991 58.314 57.345 -0.037 0.000 1.285 50 W CB -0.305 29.145 29.460 -0.016 0.000 1.133 50 W HN 0.209 nan 8.180 nan 0.000 0.521 51 G N 0.033 108.972 108.800 0.231 0.000 2.408 51 G HA2 -0.214 3.742 3.960 -0.007 0.000 0.217 51 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.217 51 G C 1.419 176.394 174.900 0.124 0.000 1.150 51 G CA 0.883 46.081 45.100 0.162 0.000 0.776 51 G HN 0.183 nan 8.290 nan 0.000 0.542 52 L N 0.602 121.870 121.223 0.074 0.000 2.093 52 L HA 0.027 4.363 4.340 -0.007 0.000 0.208 52 L C 3.373 180.391 176.870 0.246 0.000 1.085 52 L CA 0.784 55.685 54.840 0.100 0.000 0.755 52 L CB -0.376 41.748 42.059 0.108 0.000 0.904 52 L HN 0.281 nan 8.230 nan 0.000 0.435 53 A N -0.110 122.800 122.820 0.149 0.000 1.908 53 A HA -0.162 4.154 4.320 -0.007 0.000 0.218 53 A C 2.345 180.038 177.584 0.181 0.000 1.181 53 A CA 1.959 54.069 52.037 0.122 0.000 0.627 53 A CB -0.797 18.135 19.000 -0.114 0.000 0.818 53 A HN 0.195 nan 8.150 nan 0.000 0.445 54 V N -1.415 118.611 119.914 0.186 0.000 2.323 54 V HA -0.201 3.914 4.120 -0.007 0.000 0.244 54 V C 2.213 178.371 176.094 0.108 0.000 1.041 54 V CA 1.865 64.259 62.300 0.156 0.000 1.025 54 V CB -0.992 30.928 31.823 0.162 0.000 0.656 54 V HN 0.621 nan 8.190 nan 0.000 0.451 55 F N 0.629 120.531 119.950 -0.080 0.000 2.063 55 F HA -0.307 4.216 4.527 -0.005 0.000 0.298 55 F C 2.007 177.624 175.800 -0.304 0.000 1.105 55 F CA 2.284 60.126 58.000 -0.263 0.000 1.215 55 F CB -0.329 38.380 39.000 -0.485 0.000 0.972 55 F HN 0.156 nan 8.300 nan 0.000 0.483 56 F N 0.170 120.283 119.950 0.273 0.000 2.293 56 F HA 0.133 4.654 4.527 -0.008 0.000 0.297 56 F C 2.587 178.421 175.800 0.056 0.000 1.089 56 F CA 0.988 59.092 58.000 0.173 0.000 1.377 56 F CB -1.394 37.727 39.000 0.201 0.000 1.051 56 F HN 0.021 nan 8.300 nan 0.000 0.511 57 G N 0.477 109.393 108.800 0.192 0.000 2.418 57 G HA2 -0.214 3.742 3.960 -0.007 0.000 0.217 57 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.217 57 G C 1.809 176.741 174.900 0.052 0.000 1.158 57 G CA 0.978 46.143 45.100 0.109 0.000 0.771 57 G HN 0.338 nan 8.290 nan 0.000 0.545 58 I N 0.047 120.616 120.570 -0.002 0.000 2.252 58 I HA -0.102 4.064 4.170 -0.007 0.000 0.245 58 I C 2.575 178.652 176.117 -0.067 0.000 1.102 58 I CA 0.499 61.775 61.300 -0.040 0.000 1.385 58 I CB -0.174 37.772 38.000 -0.089 0.000 1.064 58 I HN 0.172 nan 8.210 nan 0.000 0.414 59 L N 0.979 122.118 121.223 -0.139 0.000 2.042 59 L HA -0.162 4.174 4.340 -0.007 0.000 0.210 59 L C 2.391 179.270 176.870 0.015 0.000 1.076 59 L CA 1.893 56.665 54.840 -0.114 0.000 0.749 59 L CB -0.359 41.623 42.059 -0.128 0.000 0.893 59 L HN 0.244 nan 8.230 nan 0.000 0.432 60 V N -3.397 116.557 119.914 0.067 0.000 3.306 60 V HA 0.048 4.164 4.120 -0.007 0.000 0.264 60 V C 1.870 177.994 176.094 0.050 0.000 1.149 60 V CA 1.269 63.614 62.300 0.075 0.000 1.143 60 V CB -0.648 31.236 31.823 0.101 0.000 0.767 60 V HN 0.634 nan 8.190 nan 0.000 0.476 61 S N -0.488 115.235 115.700 0.039 0.000 2.554 61 S HA 0.431 4.897 4.470 -0.007 0.000 0.227 61 S C 1.918 176.537 174.600 0.033 0.000 1.050 61 S CA 0.596 58.813 58.200 0.027 0.000 0.927 61 S CB 0.337 63.544 63.200 0.012 0.000 0.859 61 S HN 0.840 nan 8.310 nan 0.000 0.494 62 A N 2.800 125.650 122.820 0.050 0.000 1.908 62 A HA -0.112 4.204 4.320 -0.007 0.000 0.218 62 A C 2.122 179.746 177.584 0.067 0.000 1.181 62 A CA 2.161 54.247 52.037 0.082 0.000 0.627 62 A CB -0.841 18.248 19.000 0.148 0.000 0.818 62 A HN 0.480 nan 8.150 nan 0.000 0.445 63 K N 0.001 120.439 120.400 0.062 0.000 2.152 63 K HA -0.050 4.266 4.320 -0.007 0.000 0.206 63 K C 1.606 178.227 176.600 0.035 0.000 1.048 63 K CA 1.596 57.910 56.287 0.046 0.000 0.933 63 K CB -0.494 32.031 32.500 0.043 0.000 0.721 63 K HN 0.522 nan 8.250 nan 0.000 0.447 64 L N -0.728 120.514 121.223 0.032 0.000 2.168 64 L HA 0.041 4.377 4.340 -0.007 0.000 0.203 64 L C 1.838 178.725 176.870 0.030 0.000 1.078 64 L CA 1.213 56.070 54.840 0.028 0.000 0.780 64 L CB -0.130 41.941 42.059 0.021 0.000 0.939 64 L HN 0.305 nan 8.230 nan 0.000 0.451 65 S N -2.429 113.281 115.700 0.017 0.000 2.787 65 S HA 0.323 4.789 4.470 -0.007 0.000 0.255 65 S C 1.252 175.895 174.600 0.071 0.000 1.051 65 S CA 0.348 58.559 58.200 0.018 0.000 1.124 65 S CB 1.247 64.345 63.200 -0.170 0.000 1.104 65 S HN 0.419 nan 8.310 nan 0.000 0.623 66 G N 1.532 110.370 108.800 0.064 0.000 2.176 66 G HA2 0.084 4.040 3.960 -0.007 0.000 0.253 66 G HA3 0.084 4.040 3.960 -0.007 0.000 0.253 66 G C 0.616 175.615 174.900 0.164 0.000 0.979 66 G CA 0.262 45.421 45.100 0.098 0.000 0.641 66 G HN 1.953 nan 8.290 nan 0.000 0.530 67 A N -0.986 121.898 122.820 0.107 0.000 2.362 67 A HA -0.228 4.088 4.320 -0.007 0.000 0.290 67 A C 1.054 178.766 177.584 0.214 0.000 1.441 67 A CA 2.177 54.281 52.037 0.112 0.000 0.743 67 A CB -2.234 16.816 19.000 0.083 0.000 1.125 67 A HN 1.191 nan 8.150 nan 0.000 0.378 68 H N 0.515 119.608 119.070 0.039 0.000 2.284 68 H HA 0.089 4.640 4.556 -0.007 0.000 0.304 68 H C 1.421 176.767 175.328 0.029 0.000 1.069 68 H CA 0.890 56.947 56.048 0.016 0.000 1.327 68 H CB -0.065 29.723 29.762 0.044 0.000 1.387 68 H HN 0.854 nan 8.280 nan 0.000 0.498 69 L N 0.583 121.917 121.223 0.184 0.000 4.367 69 L HA -0.246 4.090 4.340 -0.007 0.000 0.424 69 L C -0.212 176.734 176.870 0.127 0.000 1.152 69 L CA 0.199 55.104 54.840 0.108 0.000 0.974 69 L CB -1.631 40.473 42.059 0.074 0.000 2.012 69 L HN 0.483 nan 8.230 nan 0.000 0.922 70 N N -0.357 118.442 118.700 0.165 0.000 2.777 70 N HA 0.165 4.901 4.740 -0.007 0.000 0.260 70 N C -0.015 175.575 175.510 0.132 0.000 1.113 70 N CA -0.464 52.661 53.050 0.126 0.000 0.996 70 N CB 1.341 39.860 38.487 0.054 0.000 1.584 70 N HN 0.020 nan 8.380 nan 0.000 0.573 71 L N 4.464 125.776 121.223 0.148 0.000 2.079 71 L HA 0.060 4.396 4.340 -0.007 0.000 0.210 71 L C 2.052 178.906 176.870 -0.025 0.000 1.081 71 L CA 2.742 57.607 54.840 0.042 0.000 0.752 71 L CB -0.584 41.345 42.059 -0.217 0.000 0.896 71 L HN 0.716 nan 8.230 nan 0.000 0.433 72 A N -1.314 121.485 122.820 -0.035 0.000 1.933 72 A HA -0.128 4.187 4.320 -0.007 0.000 0.218 72 A C 2.251 179.789 177.584 -0.077 0.000 1.175 72 A CA 1.863 53.864 52.037 -0.061 0.000 0.628 72 A CB -1.014 17.942 19.000 -0.073 0.000 0.814 72 A HN 0.311 nan 8.150 nan 0.000 0.444 73 V N -0.125 119.731 119.914 -0.096 0.000 2.295 73 V HA -0.230 3.885 4.120 -0.007 0.000 0.246 73 V C 2.799 178.707 176.094 -0.310 0.000 1.049 73 V CA 2.335 64.515 62.300 -0.199 0.000 1.024 73 V CB -0.932 30.763 31.823 -0.213 0.000 0.648 73 V HN 0.565 nan 8.190 nan 0.000 0.447 74 S N -0.021 115.550 115.700 -0.216 0.000 2.365 74 S HA -0.189 4.277 4.470 -0.007 0.000 0.225 74 S C 1.895 176.497 174.600 0.003 0.000 1.039 74 S CA 1.952 60.057 58.200 -0.158 0.000 1.033 74 S CB -0.407 62.883 63.200 0.150 0.000 0.887 74 S HN 0.485 nan 8.310 nan 0.000 0.447 75 I N 1.336 121.913 120.570 0.012 0.000 2.179 75 I HA -0.155 4.011 4.170 -0.007 0.000 0.242 75 I C 2.715 178.848 176.117 0.026 0.000 1.088 75 I CA 1.175 62.495 61.300 0.033 0.000 1.357 75 I CB -0.945 37.053 38.000 -0.003 0.000 1.051 75 I HN 0.384 nan 8.210 nan 0.000 0.409 76 G N 1.159 109.949 108.800 -0.016 0.000 2.514 76 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.217 76 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.217 76 G C 1.664 176.568 174.900 0.007 0.000 1.198 76 G CA 0.819 45.916 45.100 -0.005 0.000 0.780 76 G HN 0.290 nan 8.290 nan 0.000 0.565 77 L N 0.445 121.640 121.223 -0.045 0.000 2.079 77 L HA -0.088 4.248 4.340 -0.007 0.000 0.210 77 L C 3.080 180.015 176.870 0.107 0.000 1.081 77 L CA 1.278 56.114 54.840 -0.007 0.000 0.752 77 L CB -0.473 41.514 42.059 -0.120 0.000 0.896 77 L HN 0.327 nan 8.230 nan 0.000 0.433 78 S N -0.332 115.464 115.700 0.160 0.000 2.382 78 S HA -0.183 4.283 4.470 -0.007 0.000 0.228 78 S C 2.234 176.889 174.600 0.092 0.000 1.027 78 S CA 1.518 59.821 58.200 0.170 0.000 0.991 78 S CB -0.211 63.107 63.200 0.197 0.000 0.823 78 S HN 0.606 nan 8.310 nan 0.000 0.469 79 S N 1.338 117.083 115.700 0.077 0.000 2.474 79 S HA -0.007 4.459 4.470 -0.007 0.000 0.235 79 S C 1.273 175.912 174.600 0.066 0.000 0.997 79 S CA 0.875 59.113 58.200 0.063 0.000 0.949 79 S CB -0.764 62.473 63.200 0.061 0.000 0.766 79 S HN 0.763 nan 8.310 nan 0.000 0.517 80 I N -2.784 117.833 120.570 0.077 0.000 3.707 80 I HA 0.456 4.622 4.170 -0.007 0.000 0.330 80 I C -0.132 176.031 176.117 0.076 0.000 1.572 80 I CA -0.670 60.679 61.300 0.082 0.000 1.104 80 I CB -0.554 37.517 38.000 0.117 0.000 1.240 80 I HN -0.013 nan 8.210 nan 0.000 0.475 81 N N 2.505 121.246 118.700 0.067 0.000 2.747 81 N HA -0.175 4.561 4.740 -0.007 0.000 0.249 81 N C 0.398 175.951 175.510 0.072 0.000 1.107 81 N CA 0.881 53.965 53.050 0.057 0.000 0.707 81 N CB -0.779 37.731 38.487 0.038 0.000 1.054 81 N HN 0.660 nan 8.380 nan 0.000 0.555 82 K N -0.522 119.940 120.400 0.104 0.000 2.358 82 K HA 0.177 4.493 4.320 -0.007 0.000 0.200 82 K C -0.378 176.357 176.600 0.226 0.000 1.030 82 K CA 0.133 56.493 56.287 0.122 0.000 1.097 82 K CB 0.581 33.139 32.500 0.095 0.000 0.862 82 K HN 0.149 nan 8.250 nan 0.000 0.534 83 F N 1.056 121.003 119.950 -0.004 0.000 2.622 83 F HA 0.150 4.674 4.527 -0.006 0.000 0.318 83 F C -1.366 174.419 175.800 -0.025 0.000 1.135 83 F CA -1.830 56.163 58.000 -0.012 0.000 1.015 83 F CB 1.450 40.452 39.000 0.003 0.000 1.275 83 F HN -0.185 nan 8.300 nan 0.000 0.457 84 D N 5.637 125.594 120.400 -0.738 0.000 2.376 84 D HA -0.023 4.613 4.640 -0.007 0.000 0.278 84 D C 1.426 177.334 176.300 -0.652 0.000 1.384 84 D CA 0.310 53.955 54.000 -0.592 0.000 1.033 84 D CB 0.524 41.027 40.800 -0.496 0.000 1.102 84 D HN 0.735 nan 8.370 nan 0.000 0.530 85 L N 4.489 125.540 121.223 -0.286 0.000 2.211 85 L HA -0.274 4.062 4.340 -0.007 0.000 0.216 85 L C 2.141 178.942 176.870 -0.114 0.000 1.092 85 L CA 2.848 57.611 54.840 -0.128 0.000 0.767 85 L CB -0.787 41.244 42.059 -0.046 0.000 0.894 85 L HN 0.349 nan 8.230 nan 0.000 0.437 86 K N 0.093 120.404 120.400 -0.148 0.000 2.362 86 K HA -0.094 4.222 4.320 -0.007 0.000 0.200 86 K C 2.054 178.612 176.600 -0.070 0.000 1.046 86 K CA 1.710 57.945 56.287 -0.085 0.000 0.952 86 K CB -0.807 31.649 32.500 -0.073 0.000 0.753 86 K HN 0.684 nan 8.250 nan 0.000 0.466 87 K N -0.286 119.997 120.400 -0.195 0.000 2.361 87 K HA 0.252 4.568 4.320 -0.007 0.000 0.196 87 K C 1.902 178.603 176.600 0.168 0.000 1.039 87 K CA 0.536 56.781 56.287 -0.070 0.000 1.001 87 K CB -0.085 32.212 32.500 -0.337 0.000 0.795 87 K HN 0.342 nan 8.250 nan 0.000 0.495 88 I N 1.796 122.463 120.570 0.160 0.000 2.151 88 I HA -0.236 3.930 4.170 -0.007 0.000 0.243 88 I C -0.909 175.439 176.117 0.384 0.000 1.080 88 I CA 1.408 62.907 61.300 0.331 0.000 1.339 88 I CB -1.341 36.803 38.000 0.239 0.000 1.039 88 I HN 0.044 nan 8.210 nan 0.000 0.409 89 P HA -0.141 nan 4.420 nan 0.000 0.215 89 P C 1.978 179.527 177.300 0.415 0.000 1.157 89 P CA 1.306 64.604 63.100 0.330 0.000 0.874 89 P CB -0.017 31.803 31.700 0.201 0.000 0.790 90 V N -2.042 118.120 119.914 0.414 0.000 2.427 90 V HA -0.239 3.877 4.120 -0.007 0.000 0.248 90 V C 2.203 178.629 176.094 0.553 0.000 1.051 90 V CA 1.634 64.236 62.300 0.503 0.000 1.048 90 V CB -1.330 30.763 31.823 0.449 0.000 0.666 90 V HN 0.017 nan 8.190 nan 0.000 0.456 91 Y N -0.706 119.803 120.300 0.347 0.000 2.163 91 Y HA -0.189 4.356 4.550 -0.007 0.000 0.288 91 Y C 2.261 178.362 175.900 0.335 0.000 1.136 91 Y CA 1.537 59.806 58.100 0.281 0.000 1.147 91 Y CB -0.697 37.933 38.460 0.282 0.000 0.987 91 Y HN 0.243 nan 8.280 nan 0.000 0.509 92 F N -1.226 118.957 119.950 0.389 0.000 2.126 92 F HA -0.315 4.207 4.527 -0.007 0.000 0.299 92 F C 2.276 178.274 175.800 0.330 0.000 1.096 92 F CA 1.006 59.192 58.000 0.311 0.000 1.255 92 F CB -0.347 38.826 39.000 0.289 0.000 0.997 92 F HN 0.082 nan 8.300 nan 0.000 0.479 93 F N 1.190 121.231 119.950 0.153 0.000 2.102 93 F HA -0.118 4.405 4.527 -0.007 0.000 0.298 93 F C 2.368 178.203 175.800 0.058 0.000 1.105 93 F CA 1.262 59.301 58.000 0.065 0.000 1.239 93 F CB -1.221 37.911 39.000 0.219 0.000 0.991 93 F HN -0.008 nan 8.300 nan 0.000 0.474 94 A N -0.013 122.740 122.820 -0.112 0.000 1.883 94 A HA -0.269 4.047 4.320 -0.007 0.000 0.217 94 A C 2.144 179.570 177.584 -0.264 0.000 1.186 94 A CA 2.025 53.695 52.037 -0.611 0.000 0.624 94 A CB -0.952 17.521 19.000 -0.878 0.000 0.822 94 A HN 0.599 nan 8.150 nan 0.000 0.444 95 Q N -1.228 118.513 119.800 -0.099 0.000 2.020 95 Q HA -0.150 4.186 4.340 -0.007 0.000 0.202 95 Q C 2.117 178.115 176.000 -0.003 0.000 0.982 95 Q CA 1.452 57.248 55.803 -0.012 0.000 0.838 95 Q CB -0.359 28.471 28.738 0.154 0.000 0.899 95 Q HN 0.524 nan 8.270 nan 0.000 0.423 96 L N 0.352 121.553 121.223 -0.036 0.000 2.012 96 L HA -0.189 4.147 4.340 -0.007 0.000 0.210 96 L C 2.033 178.956 176.870 0.088 0.000 1.073 96 L CA 1.504 56.345 54.840 0.002 0.000 0.748 96 L CB -0.647 41.322 42.059 -0.151 0.000 0.891 96 L HN 0.217 nan 8.230 nan 0.000 0.431 97 L N -0.458 120.762 121.223 -0.004 0.000 2.046 97 L HA -0.073 4.263 4.340 -0.007 0.000 0.208 97 L C 2.433 179.434 176.870 0.220 0.000 1.077 97 L CA 2.031 56.953 54.840 0.137 0.000 0.747 97 L CB -1.545 40.540 42.059 0.044 0.000 0.896 97 L HN 0.360 nan 8.230 nan 0.000 0.432 98 G N -1.428 107.317 108.800 -0.091 0.000 2.446 98 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.217 98 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.217 98 G C 1.636 176.452 174.900 -0.141 0.000 1.168 98 G CA 0.917 45.701 45.100 -0.526 0.000 0.771 98 G HN 0.562 nan 8.290 nan 0.000 0.551 99 A N 0.306 123.119 122.820 -0.011 0.000 1.902 99 A HA 0.079 4.395 4.320 -0.007 0.000 0.217 99 A C 2.197 179.846 177.584 0.108 0.000 1.181 99 A CA 1.648 53.716 52.037 0.052 0.000 0.623 99 A CB -0.574 18.493 19.000 0.112 0.000 0.818 99 A HN 0.433 nan 8.150 nan 0.000 0.443 100 F N 0.814 120.804 119.950 0.067 0.000 2.102 100 F HA -0.150 4.373 4.527 -0.006 0.000 0.298 100 F C 2.164 178.002 175.800 0.063 0.000 1.105 100 F CA 2.061 60.116 58.000 0.092 0.000 1.239 100 F CB -0.326 38.757 39.000 0.138 0.000 0.991 100 F HN 0.021 nan 8.300 nan 0.000 0.474 101 V N 0.487 120.414 119.914 0.021 0.000 2.453 101 V HA -0.157 3.959 4.120 -0.007 0.000 0.247 101 V C 2.767 178.908 176.094 0.078 0.000 1.048 101 V CA 1.722 64.030 62.300 0.014 0.000 1.049 101 V CB -1.625 30.380 31.823 0.303 0.000 0.672 101 V HN 0.547 nan 8.190 nan 0.000 0.457 102 G N 0.118 108.949 108.800 0.052 0.000 2.459 102 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.217 102 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.217 102 G C 1.702 176.478 174.900 -0.206 0.000 1.183 102 G CA 1.701 46.653 45.100 -0.247 0.000 0.776 102 G HN 0.464 nan 8.290 nan 0.000 0.552 103 T N 1.266 115.673 114.554 -0.245 0.000 2.746 103 T HA -0.100 4.246 4.350 -0.007 0.000 0.267 103 T C 2.824 177.239 174.700 -0.475 0.000 1.039 103 T CA 1.535 63.404 62.100 -0.385 0.000 1.142 103 T CB -0.294 68.384 68.868 -0.317 0.000 0.866 103 T HN 0.253 nan 8.240 nan 0.000 0.444 104 S N 1.152 116.578 115.700 -0.456 0.000 2.382 104 S HA -0.115 4.351 4.470 -0.007 0.000 0.228 104 S C 2.371 176.887 174.600 -0.141 0.000 1.027 104 S CA 1.394 59.349 58.200 -0.409 0.000 0.991 104 S CB -0.611 62.247 63.200 -0.570 0.000 0.823 104 S HN 0.554 nan 8.310 nan 0.000 0.469 105 T N 1.995 116.531 114.554 -0.030 0.000 2.777 105 T HA -0.027 4.319 4.350 -0.007 0.000 0.266 105 T C 1.957 176.747 174.700 0.150 0.000 1.040 105 T CA 1.068 63.255 62.100 0.145 0.000 1.141 105 T CB -0.375 68.695 68.868 0.337 0.000 0.868 105 T HN 0.201 nan 8.240 nan 0.000 0.444 106 V N 0.604 120.517 119.914 -0.002 0.000 2.343 106 V HA -0.192 3.924 4.120 -0.007 0.000 0.247 106 V C 2.002 178.115 176.094 0.032 0.000 1.051 106 V CA 1.644 63.897 62.300 -0.078 0.000 1.036 106 V CB -0.777 30.847 31.823 -0.331 0.000 0.654 106 V HN 0.523 nan 8.190 nan 0.000 0.451 107 Y N 1.794 121.934 120.300 -0.267 0.000 2.165 107 Y HA -0.182 4.364 4.550 -0.006 0.000 0.286 107 Y C 2.349 178.312 175.900 0.105 0.000 1.155 107 Y CA 1.910 59.944 58.100 -0.110 0.000 1.164 107 Y CB -0.674 37.634 38.460 -0.254 0.000 0.978 107 Y HN 0.211 nan 8.280 nan 0.000 0.513 108 G N 0.185 109.135 108.800 0.250 0.000 2.418 108 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.217 108 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.217 108 G C 1.580 176.564 174.900 0.140 0.000 1.158 108 G CA 1.136 46.337 45.100 0.170 0.000 0.771 108 G HN 0.448 nan 8.290 nan 0.000 0.545 109 L N -1.354 119.958 121.223 0.148 0.000 2.217 109 L HA 0.095 4.431 4.340 -0.007 0.000 0.211 109 L C 1.791 178.678 176.870 0.028 0.000 1.107 109 L CA 0.604 55.489 54.840 0.076 0.000 0.783 109 L CB -0.060 42.029 42.059 0.051 0.000 0.919 109 L HN 0.209 nan 8.230 nan 0.000 0.442 110 Y N -2.002 118.363 120.300 0.109 0.000 2.607 110 Y HA 0.056 4.601 4.550 -0.008 0.000 0.266 110 Y C 2.163 178.161 175.900 0.163 0.000 1.178 110 Y CA -0.161 58.062 58.100 0.206 0.000 1.226 110 Y CB -0.360 38.211 38.460 0.185 0.000 1.144 110 Y HN 0.150 nan 8.280 nan 0.000 0.528 111 H N -0.261 118.852 119.070 0.071 0.000 2.357 111 H HA -0.210 4.342 4.556 -0.006 0.000 0.296 111 H C 2.159 177.469 175.328 -0.030 0.000 1.108 111 H CA 1.783 57.784 56.048 -0.078 0.000 1.273 111 H CB -0.130 29.588 29.762 -0.073 0.000 1.367 111 H HN 0.562 nan 8.280 nan 0.000 0.498 112 G N -0.667 108.069 108.800 -0.107 0.000 2.443 112 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.219 112 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.219 112 G C 1.374 176.110 174.900 -0.273 0.000 1.131 112 G CA 0.472 45.418 45.100 -0.256 0.000 0.775 112 G HN 0.338 nan 8.290 nan 0.000 0.547 113 F N 0.318 120.243 119.950 -0.042 0.000 2.325 113 F HA 0.217 4.741 4.527 -0.006 0.000 0.299 113 F C 2.402 178.161 175.800 -0.068 0.000 1.090 113 F CA 0.269 58.263 58.000 -0.010 0.000 1.392 113 F CB -0.087 38.979 39.000 0.110 0.000 1.053 113 F HN 0.064 nan 8.300 nan 0.000 0.521 114 I N -0.449 120.151 120.570 0.050 0.000 2.233 114 I HA -0.258 3.908 4.170 -0.007 0.000 0.243 114 I C 2.430 178.489 176.117 -0.096 0.000 1.093 114 I CA 1.515 62.789 61.300 -0.043 0.000 1.380 114 I CB -0.444 37.437 38.000 -0.198 0.000 1.067 114 I HN 0.064 nan 8.210 nan 0.000 0.413 115 S N 1.215 116.766 115.700 -0.249 0.000 2.453 115 S HA -0.110 4.356 4.470 -0.007 0.000 0.231 115 S C 1.413 175.955 174.600 -0.096 0.000 1.005 115 S CA 1.017 59.106 58.200 -0.184 0.000 0.949 115 S CB -0.704 62.334 63.200 -0.270 0.000 0.774 115 S HN 0.576 nan 8.310 nan 0.000 0.510 116 N N 0.669 119.318 118.700 -0.086 0.000 2.276 116 N HA 0.158 4.894 4.740 -0.007 0.000 0.212 116 N C -0.168 175.336 175.510 -0.010 0.000 1.127 116 N CA 0.342 53.363 53.050 -0.047 0.000 0.834 116 N CB -0.423 38.024 38.487 -0.068 0.000 1.014 116 N HN 0.140 nan 8.380 nan 0.000 0.491 117 S N -0.562 115.132 115.700 -0.011 0.000 3.587 117 S HA -0.151 4.314 4.470 -0.007 0.000 0.337 117 S C 0.844 175.438 174.600 -0.011 0.000 1.119 117 S CA 0.717 58.906 58.200 -0.019 0.000 0.976 117 S CB -1.016 62.169 63.200 -0.025 0.000 0.922 117 S HN 0.550 nan 8.310 nan 0.000 0.503 118 K N -0.111 120.319 120.400 0.051 0.000 2.400 118 K HA 0.275 4.591 4.320 -0.007 0.000 0.194 118 K C 0.621 177.192 176.600 -0.048 0.000 1.033 118 K CA 0.529 56.855 56.287 0.065 0.000 1.021 118 K CB 0.243 32.894 32.500 0.251 0.000 0.808 118 K HN 0.539 nan 8.250 nan 0.000 0.505 119 I N 2.803 123.304 120.570 -0.116 0.000 2.406 119 I HA 0.195 4.361 4.170 -0.007 0.000 0.290 119 I C -2.384 173.492 176.117 -0.401 0.000 0.999 119 I CA -2.540 58.559 61.300 -0.335 0.000 1.124 119 I CB 1.726 39.553 38.000 -0.288 0.000 1.289 119 I HN -0.219 nan 8.210 nan 0.000 0.441 120 P HA 0.073 nan 4.420 nan 0.000 0.269 120 P C -0.793 176.181 177.300 -0.544 0.000 1.215 120 P CA -0.338 62.504 63.100 -0.431 0.000 0.780 120 P CB 0.404 31.864 31.700 -0.399 0.000 0.898 121 Q N 0.736 120.188 119.800 -0.580 0.000 2.428 121 Q HA 0.063 4.399 4.340 -0.007 0.000 0.276 121 Q C -0.130 175.365 176.000 -0.842 0.000 1.059 121 Q CA 0.269 55.376 55.803 -1.161 0.000 0.923 121 Q CB -0.132 27.915 28.738 -1.152 0.000 1.283 121 Q HN 0.380 nan 8.270 nan 0.000 0.447 122 F N -1.395 118.074 119.950 -0.803 0.000 3.057 122 F HA -0.300 4.222 4.527 -0.008 0.000 0.287 122 F C 0.977 176.589 175.800 -0.313 0.000 0.834 122 F CA 0.615 58.443 58.000 -0.287 0.000 1.147 122 F CB -2.104 36.780 39.000 -0.193 0.000 1.245 122 F HN 0.665 nan 8.300 nan 0.000 0.509 123 A N -1.437 121.061 122.820 -0.535 0.000 2.123 123 A HA 0.060 4.376 4.320 -0.007 0.000 0.214 123 A C 1.735 179.135 177.584 -0.307 0.000 1.152 123 A CA 0.955 52.696 52.037 -0.494 0.000 0.728 123 A CB -0.564 17.979 19.000 -0.761 0.000 0.814 123 A HN 0.625 nan 8.150 nan 0.000 0.464 124 W N 1.731 123.118 121.300 0.145 0.000 2.418 124 W HA 0.005 4.662 4.660 -0.004 0.000 0.292 124 W C 1.539 178.124 176.519 0.111 0.000 1.213 124 W CA 0.537 57.968 57.345 0.143 0.000 1.283 124 W CB 0.010 29.564 29.460 0.157 0.000 1.119 124 W HN 0.370 nan 8.180 nan 0.000 0.542 125 E N 1.227 121.594 120.200 0.278 0.000 2.330 125 E HA 0.263 4.609 4.350 -0.007 0.000 0.256 125 E C 0.276 176.922 176.600 0.077 0.000 1.146 125 E CA -0.167 56.327 56.400 0.156 0.000 0.945 125 E CB 0.472 30.254 29.700 0.136 0.000 1.182 125 E HN -0.080 nan 8.360 nan 0.000 0.480 126 T N -2.067 112.521 114.554 0.057 0.000 2.912 126 T HA 0.613 4.959 4.350 -0.007 0.000 0.280 126 T C 0.140 174.896 174.700 0.093 0.000 0.989 126 T CA -0.497 61.626 62.100 0.039 0.000 0.995 126 T CB 1.124 69.997 68.868 0.009 0.000 1.077 126 T HN 0.690 nan 8.240 nan 0.000 0.531 127 S N -0.429 115.263 115.700 -0.012 0.000 2.588 127 S HA 0.536 5.002 4.470 -0.007 0.000 0.269 127 S C -0.912 173.426 174.600 -0.436 0.000 1.157 127 S CA -1.285 56.745 58.200 -0.284 0.000 0.824 127 S CB 1.492 64.563 63.200 -0.215 0.000 1.126 127 S HN 1.035 nan 8.310 nan 0.000 0.464 128 R N 1.485 121.473 120.500 -0.853 0.000 2.389 128 R HA 0.214 4.550 4.340 -0.007 0.000 0.295 128 R C 0.009 176.145 176.300 -0.273 0.000 1.075 128 R CA -0.387 55.388 56.100 -0.543 0.000 1.005 128 R CB 0.337 30.244 30.300 -0.655 0.000 0.987 128 R HN 0.750 nan 8.270 nan 0.000 0.452 129 N N 4.856 123.464 118.700 -0.154 0.000 2.454 129 N HA -0.014 4.721 4.740 -0.007 0.000 0.260 129 N C -1.755 173.695 175.510 -0.100 0.000 1.218 129 N CA -1.180 51.804 53.050 -0.110 0.000 0.904 129 N CB 1.255 39.690 38.487 -0.087 0.000 1.065 129 N HN 0.453 nan 8.380 nan 0.000 0.462 130 P HA -0.063 nan 4.420 nan 0.000 0.220 130 P C 0.578 177.849 177.300 -0.049 0.000 1.144 130 P CA 1.135 64.194 63.100 -0.069 0.000 0.800 130 P CB 0.258 31.924 31.700 -0.058 0.000 0.772 131 S N -1.367 114.304 115.700 -0.048 0.000 2.575 131 S HA 0.123 4.589 4.470 -0.007 0.000 0.215 131 S C 0.817 175.405 174.600 -0.019 0.000 0.966 131 S CA 0.054 58.234 58.200 -0.033 0.000 0.911 131 S CB -0.105 63.072 63.200 -0.040 0.000 0.780 131 S HN 0.000 nan 8.310 nan 0.000 0.514 132 I N 2.943 123.501 120.570 -0.020 0.000 2.354 132 I HA 0.263 4.429 4.170 -0.007 0.000 0.292 132 I C 0.808 176.939 176.117 0.022 0.000 0.989 132 I CA -0.515 60.789 61.300 0.007 0.000 1.188 132 I CB 1.267 39.272 38.000 0.008 0.000 1.342 132 I HN 0.133 nan 8.210 nan 0.000 0.457 133 S N 5.590 121.320 115.700 0.051 0.000 2.584 133 S HA 0.096 4.562 4.470 -0.007 0.000 0.270 133 S C 1.100 175.765 174.600 0.108 0.000 1.346 133 S CA -0.485 57.759 58.200 0.072 0.000 1.018 133 S CB 1.095 64.344 63.200 0.082 0.000 0.899 133 S HN 0.553 nan 8.310 nan 0.000 0.542 134 L N 2.061 123.360 121.223 0.126 0.000 2.042 134 L HA -0.041 4.295 4.340 -0.007 0.000 0.210 134 L C 2.473 179.461 176.870 0.197 0.000 1.076 134 L CA 2.346 57.290 54.840 0.173 0.000 0.749 134 L CB -1.632 40.546 42.059 0.198 0.000 0.893 134 L HN 0.963 nan 8.230 nan 0.000 0.432 135 T N -0.511 114.161 114.554 0.197 0.000 2.746 135 T HA -0.121 4.225 4.350 -0.007 0.000 0.267 135 T C 1.675 176.602 174.700 0.378 0.000 1.039 135 T CA 1.346 63.610 62.100 0.274 0.000 1.142 135 T CB -0.892 68.127 68.868 0.251 0.000 0.866 135 T HN 0.615 nan 8.240 nan 0.000 0.444 136 G N 0.963 109.922 108.800 0.264 0.000 2.402 136 G HA2 -0.018 3.938 3.960 -0.007 0.000 0.216 136 G HA3 -0.018 3.938 3.960 -0.007 0.000 0.216 136 G C 1.846 176.874 174.900 0.215 0.000 1.162 136 G CA 0.880 46.126 45.100 0.243 0.000 0.777 136 G HN 0.572 nan 8.290 nan 0.000 0.539 137 A N 0.501 123.426 122.820 0.175 0.000 1.908 137 A HA -0.006 4.310 4.320 -0.007 0.000 0.218 137 A C 2.179 179.813 177.584 0.084 0.000 1.181 137 A CA 1.663 53.788 52.037 0.146 0.000 0.627 137 A CB -0.623 18.508 19.000 0.217 0.000 0.818 137 A HN 0.408 nan 8.150 nan 0.000 0.445 138 F N -0.628 119.277 119.950 -0.075 0.000 2.095 138 F HA -0.169 4.354 4.527 -0.007 0.000 0.298 138 F C 1.912 177.550 175.800 -0.269 0.000 1.104 138 F CA 1.941 59.785 58.000 -0.260 0.000 1.232 138 F CB -0.317 38.491 39.000 -0.320 0.000 0.987 138 F HN 0.221 nan 8.300 nan 0.000 0.475 139 F N 0.410 120.425 119.950 0.109 0.000 2.325 139 F HA -0.136 4.386 4.527 -0.008 0.000 0.299 139 F C 2.323 178.068 175.800 -0.092 0.000 1.090 139 F CA 0.969 58.977 58.000 0.014 0.000 1.392 139 F CB -0.675 38.391 39.000 0.110 0.000 1.053 139 F HN 0.000 nan 8.300 nan 0.000 0.521 140 N N 0.387 119.136 118.700 0.081 0.000 2.043 140 N HA -0.186 4.550 4.740 -0.007 0.000 0.193 140 N C 1.807 177.241 175.510 -0.127 0.000 1.037 140 N CA 1.470 54.511 53.050 -0.014 0.000 0.851 140 N CB -0.242 38.278 38.487 0.055 0.000 1.027 140 N HN 0.265 nan 8.380 nan 0.000 0.422 141 E N 1.361 121.448 120.200 -0.187 0.000 2.106 141 E HA -0.093 4.253 4.350 -0.007 0.000 0.192 141 E C 2.151 178.552 176.600 -0.331 0.000 0.984 141 E CA 0.186 56.436 56.400 -0.251 0.000 0.806 141 E CB -0.329 29.185 29.700 -0.309 0.000 0.750 141 E HN 0.367 nan 8.360 nan 0.000 0.458 142 L N 0.517 121.483 121.223 -0.428 0.000 1.976 142 L HA -0.161 4.175 4.340 -0.007 0.000 0.209 142 L C 2.381 179.084 176.870 -0.278 0.000 1.071 142 L CA 1.247 55.855 54.840 -0.387 0.000 0.746 142 L CB -0.204 41.577 42.059 -0.464 0.000 0.890 142 L HN 0.051 nan 8.230 nan 0.000 0.432 143 I N -0.305 120.148 120.570 -0.196 0.000 2.252 143 I HA -0.321 3.845 4.170 -0.007 0.000 0.245 143 I C 2.405 178.236 176.117 -0.477 0.000 1.102 143 I CA 1.227 62.370 61.300 -0.262 0.000 1.385 143 I CB -0.230 37.707 38.000 -0.105 0.000 1.064 143 I HN 0.303 nan 8.210 nan 0.000 0.414 144 L N -0.114 120.883 121.223 -0.378 0.000 2.056 144 L HA -0.174 4.162 4.340 -0.007 0.000 0.207 144 L C 2.593 179.267 176.870 -0.326 0.000 1.078 144 L CA 1.450 56.081 54.840 -0.348 0.000 0.749 144 L CB -1.099 40.814 42.059 -0.244 0.000 0.901 144 L HN 0.230 nan 8.230 nan 0.000 0.433 145 T N -0.218 114.147 114.554 -0.315 0.000 2.788 145 T HA -0.120 4.226 4.350 -0.007 0.000 0.268 145 T C 1.922 176.381 174.700 -0.402 0.000 1.044 145 T CA 1.274 63.204 62.100 -0.283 0.000 1.139 145 T CB -0.596 68.134 68.868 -0.230 0.000 0.867 145 T HN 0.562 nan 8.240 nan 0.000 0.454 146 G N 1.882 110.252 108.800 -0.716 0.000 2.418 146 G HA2 -0.151 3.805 3.960 -0.007 0.000 0.217 146 G HA3 -0.151 3.805 3.960 -0.007 0.000 0.217 146 G C 1.455 175.751 174.900 -1.006 0.000 1.158 146 G CA 0.376 44.700 45.100 -1.293 0.000 0.771 146 G HN 0.366 nan 8.290 nan 0.000 0.545 147 I N 0.635 120.732 120.570 -0.789 0.000 2.179 147 I HA -0.108 4.058 4.170 -0.007 0.000 0.242 147 I C 2.678 178.699 176.117 -0.160 0.000 1.088 147 I CA 0.814 61.930 61.300 -0.306 0.000 1.357 147 I CB -1.138 36.725 38.000 -0.227 0.000 1.051 147 I HN 0.178 nan 8.210 nan 0.000 0.409 148 L N 0.644 121.760 121.223 -0.178 0.000 2.013 148 L HA -0.226 4.110 4.340 -0.007 0.000 0.212 148 L C 2.332 179.150 176.870 -0.087 0.000 1.073 148 L CA 1.920 56.698 54.840 -0.103 0.000 0.753 148 L CB -0.754 41.246 42.059 -0.099 0.000 0.890 148 L HN 0.093 nan 8.230 nan 0.000 0.432 149 L N -0.974 120.183 121.223 -0.108 0.000 2.093 149 L HA -0.171 4.165 4.340 -0.007 0.000 0.208 149 L C 2.554 179.396 176.870 -0.046 0.000 1.085 149 L CA 1.659 56.455 54.840 -0.074 0.000 0.755 149 L CB -1.271 40.760 42.059 -0.048 0.000 0.904 149 L HN 0.444 nan 8.230 nan 0.000 0.435 150 L N -0.694 120.547 121.223 0.031 0.000 2.046 150 L HA -0.148 4.188 4.340 -0.007 0.000 0.208 150 L C 2.425 179.311 176.870 0.027 0.000 1.077 150 L CA 1.506 56.410 54.840 0.107 0.000 0.747 150 L CB -0.500 41.728 42.059 0.282 0.000 0.896 150 L HN -0.062 nan 8.230 nan 0.000 0.432 151 V N -0.154 119.769 119.914 0.014 0.000 2.307 151 V HA -0.297 3.819 4.120 -0.007 0.000 0.245 151 V C 2.511 178.592 176.094 -0.023 0.000 1.045 151 V CA 2.131 64.436 62.300 0.009 0.000 1.024 151 V CB -0.435 31.394 31.823 0.011 0.000 0.651 151 V HN 0.424 nan 8.190 nan 0.000 0.449 152 I N -0.413 120.129 120.570 -0.046 0.000 2.151 152 I HA -0.316 3.849 4.170 -0.007 0.000 0.243 152 I C 2.341 178.397 176.117 -0.101 0.000 1.080 152 I CA 1.815 63.081 61.300 -0.057 0.000 1.339 152 I CB -0.355 37.601 38.000 -0.074 0.000 1.039 152 I HN 0.259 nan 8.210 nan 0.000 0.409 153 L N -0.366 120.726 121.223 -0.217 0.000 2.093 153 L HA -0.178 4.158 4.340 -0.007 0.000 0.208 153 L C 2.520 179.186 176.870 -0.339 0.000 1.085 153 L CA 0.871 55.438 54.840 -0.455 0.000 0.755 153 L CB -0.466 40.999 42.059 -0.990 0.000 0.904 153 L HN 0.074 nan 8.230 nan 0.000 0.435 154 V N -1.036 118.779 119.914 -0.165 0.000 2.358 154 V HA -0.235 3.881 4.120 -0.007 0.000 0.246 154 V C 2.289 178.409 176.094 0.043 0.000 1.047 154 V CA 1.586 63.898 62.300 0.021 0.000 1.035 154 V CB 0.099 31.971 31.823 0.081 0.000 0.658 154 V HN 0.279 nan 8.190 nan 0.000 0.452 155 V N 0.741 120.669 119.914 0.023 0.000 2.548 155 V HA -0.119 3.997 4.120 -0.007 0.000 0.249 155 V C 2.269 178.414 176.094 0.085 0.000 1.055 155 V CA 2.184 64.510 62.300 0.043 0.000 1.065 155 V CB 0.482 32.320 31.823 0.025 0.000 0.681 155 V HN 0.544 nan 8.190 nan 0.000 0.462 156 V N -1.922 118.056 119.914 0.106 0.000 3.461 156 V HA 0.167 4.283 4.120 -0.007 0.000 0.267 156 V C 1.016 177.206 176.094 0.161 0.000 1.186 156 V CA 0.747 63.170 62.300 0.205 0.000 1.154 156 V CB -0.585 31.352 31.823 0.190 0.000 0.802 156 V HN 0.521 nan 8.190 nan 0.000 0.474 157 D N 1.724 122.199 120.400 0.125 0.000 2.342 157 D HA 0.057 4.693 4.640 -0.007 0.000 0.260 157 D C 1.088 177.467 176.300 0.132 0.000 1.278 157 D CA 0.298 54.391 54.000 0.155 0.000 0.910 157 D CB 1.150 42.083 40.800 0.221 0.000 1.079 157 D HN 0.534 nan 8.370 nan 0.000 0.496 158 E N 2.403 122.678 120.200 0.126 0.000 2.204 158 E HA -0.169 4.177 4.350 -0.007 0.000 0.195 158 E C 1.056 177.706 176.600 0.083 0.000 0.990 158 E CA 0.784 57.249 56.400 0.108 0.000 0.821 158 E CB 0.085 29.850 29.700 0.108 0.000 0.750 158 E HN 0.575 nan 8.360 nan 0.000 0.477 159 N N -0.014 118.734 118.700 0.079 0.000 2.512 159 N HA -0.028 4.708 4.740 -0.007 0.000 0.183 159 N C 1.426 176.972 175.510 0.060 0.000 1.073 159 N CA 0.520 53.606 53.050 0.060 0.000 0.911 159 N CB 0.234 38.749 38.487 0.048 0.000 0.964 159 N HN 0.161 nan 8.380 nan 0.000 0.447 160 I N -1.433 119.183 120.570 0.078 0.000 3.136 160 I HA 0.010 4.176 4.170 -0.007 0.000 0.262 160 I C 0.766 176.921 176.117 0.062 0.000 1.132 160 I CA 0.497 61.841 61.300 0.073 0.000 1.450 160 I CB 0.396 38.454 38.000 0.097 0.000 1.315 160 I HN 0.102 nan 8.210 nan 0.000 0.460 161 C N 1.509 120.850 119.300 0.067 0.000 3.000 161 C HA 0.601 5.057 4.460 -0.007 0.000 0.286 161 C C 1.108 176.126 174.990 0.047 0.000 1.343 161 C CA -0.112 58.936 59.018 0.051 0.000 1.742 161 C CB -1.150 26.619 27.740 0.048 0.000 2.200 161 C HN 0.741 nan 8.230 nan 0.000 0.621 162 G N 2.268 111.102 108.800 0.057 0.000 2.782 162 G HA2 -0.157 3.799 3.960 -0.007 0.000 0.228 162 G HA3 -0.157 3.799 3.960 -0.007 0.000 0.228 162 G C -0.305 174.642 174.900 0.078 0.000 1.372 162 G CA -0.319 44.815 45.100 0.056 0.000 0.862 162 G HN 0.723 nan 8.290 nan 0.000 0.547 163 K N -0.526 119.923 120.400 0.082 0.000 2.448 163 K HA 0.364 4.680 4.320 -0.007 0.000 0.278 163 K C 0.379 177.066 176.600 0.144 0.000 1.009 163 K CA -0.322 56.037 56.287 0.120 0.000 0.995 163 K CB 0.636 33.201 32.500 0.109 0.000 0.917 163 K HN 0.796 nan 8.250 nan 0.000 0.481 164 F N 3.855 123.840 119.950 0.059 0.000 2.635 164 F HA -0.083 4.440 4.527 -0.007 0.000 0.379 164 F C 0.031 175.884 175.800 0.089 0.000 1.094 164 F CA 1.001 59.036 58.000 0.058 0.000 1.300 164 F CB 0.263 39.281 39.000 0.030 0.000 1.035 164 F HN 0.656 nan 8.300 nan 0.000 0.581 165 H N 7.274 125.797 119.070 -0.912 0.000 2.954 165 H HA 0.192 4.743 4.556 -0.007 0.000 0.361 165 H C 0.482 175.263 175.328 -0.913 0.000 1.122 165 H CA -0.542 55.123 56.048 -0.639 0.000 1.217 165 H CB 1.687 31.281 29.762 -0.279 0.000 1.776 165 H HN 0.856 nan 8.280 nan 0.000 0.533 166 I N 4.195 124.398 120.570 -0.612 0.000 2.264 166 I HA -0.242 3.924 4.170 -0.007 0.000 0.248 166 I C 1.340 177.362 176.117 -0.159 0.000 1.111 166 I CA 1.185 62.296 61.300 -0.316 0.000 1.382 166 I CB 0.124 38.054 38.000 -0.117 0.000 1.060 166 I HN 0.599 nan 8.210 nan 0.000 0.418 167 L N 0.277 121.572 121.223 0.121 0.000 2.201 167 L HA -0.180 4.156 4.340 -0.007 0.000 0.212 167 L C 2.488 179.315 176.870 -0.071 0.000 1.105 167 L CA 1.100 55.939 54.840 -0.002 0.000 0.775 167 L CB -0.559 41.531 42.059 0.051 0.000 0.913 167 L HN 0.195 nan 8.230 nan 0.000 0.440 168 K N 0.008 120.347 120.400 -0.102 0.000 2.026 168 K HA -0.210 4.106 4.320 -0.007 0.000 0.208 168 K C 2.033 178.563 176.600 -0.116 0.000 1.048 168 K CA 1.255 57.472 56.287 -0.118 0.000 0.929 168 K CB -0.239 32.173 32.500 -0.146 0.000 0.713 168 K HN 0.064 nan 8.250 nan 0.000 0.439 169 L N 1.003 122.114 121.223 -0.187 0.000 2.017 169 L HA -0.170 4.166 4.340 -0.007 0.000 0.208 169 L C 2.106 178.912 176.870 -0.106 0.000 1.073 169 L CA 1.793 56.572 54.840 -0.101 0.000 0.745 169 L CB -0.560 41.479 42.059 -0.033 0.000 0.894 169 L HN -0.000 nan 8.230 nan 0.000 0.432 170 S N -0.618 114.943 115.700 -0.231 0.000 2.356 170 S HA -0.195 4.271 4.470 -0.007 0.000 0.223 170 S C 2.090 176.595 174.600 -0.158 0.000 1.032 170 S CA 1.542 59.481 58.200 -0.435 0.000 1.005 170 S CB -0.494 62.049 63.200 -1.096 0.000 0.867 170 S HN 0.810 nan 8.310 nan 0.000 0.449 171 S N 1.088 116.800 115.700 0.021 0.000 2.355 171 S HA -0.032 4.434 4.470 -0.007 0.000 0.222 171 S C 1.896 176.568 174.600 0.120 0.000 1.031 171 S CA 1.185 59.538 58.200 0.255 0.000 0.993 171 S CB -0.719 62.614 63.200 0.220 0.000 0.859 171 S HN 0.278 nan 8.310 nan 0.000 0.453 172 V N 1.792 121.736 119.914 0.049 0.000 2.379 172 V HA -0.074 4.042 4.120 -0.007 0.000 0.245 172 V C 2.690 178.809 176.094 0.041 0.000 1.044 172 V CA 1.445 63.767 62.300 0.038 0.000 1.036 172 V CB -0.659 31.174 31.823 0.018 0.000 0.664 172 V HN 0.459 nan 8.190 nan 0.000 0.453 173 V N 1.031 120.964 119.914 0.032 0.000 2.358 173 V HA -0.137 3.978 4.120 -0.007 0.000 0.246 173 V C 2.685 178.820 176.094 0.067 0.000 1.047 173 V CA 2.036 64.358 62.300 0.036 0.000 1.035 173 V CB -1.494 30.341 31.823 0.020 0.000 0.658 173 V HN 0.589 nan 8.190 nan 0.000 0.452 174 G N -0.084 108.775 108.800 0.098 0.000 2.469 174 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.219 174 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.219 174 G C 1.608 176.566 174.900 0.097 0.000 1.150 174 G CA 1.006 46.184 45.100 0.130 0.000 0.763 174 G HN 0.466 nan 8.290 nan 0.000 0.561 175 L N -0.443 120.828 121.223 0.080 0.000 2.093 175 L HA 0.042 4.378 4.340 -0.007 0.000 0.208 175 L C 2.631 179.535 176.870 0.055 0.000 1.085 175 L CA 0.329 55.205 54.840 0.060 0.000 0.755 175 L CB -0.211 41.879 42.059 0.052 0.000 0.904 175 L HN 0.210 nan 8.230 nan 0.000 0.435 176 I N -0.314 120.288 120.570 0.053 0.000 2.439 176 I HA -0.236 3.930 4.170 -0.007 0.000 0.251 176 I C 2.171 178.319 176.117 0.051 0.000 1.139 176 I CA 1.269 62.595 61.300 0.043 0.000 1.438 176 I CB -0.075 37.942 38.000 0.028 0.000 1.085 176 I HN 0.049 nan 8.210 nan 0.000 0.427 177 I N -0.081 120.538 120.570 0.081 0.000 2.202 177 I HA -0.228 3.938 4.170 -0.007 0.000 0.242 177 I C 2.470 178.646 176.117 0.097 0.000 1.091 177 I CA 1.273 62.653 61.300 0.134 0.000 1.368 177 I CB -1.568 36.543 38.000 0.185 0.000 1.058 177 I HN 0.291 nan 8.210 nan 0.000 0.410 178 L N 0.865 122.134 121.223 0.076 0.000 2.012 178 L HA -0.242 4.094 4.340 -0.007 0.000 0.210 178 L C 2.781 179.638 176.870 -0.023 0.000 1.073 178 L CA 1.920 56.774 54.840 0.023 0.000 0.748 178 L CB -1.056 41.028 42.059 0.042 0.000 0.891 178 L HN 0.377 nan 8.230 nan 0.000 0.431 179 C N -0.228 119.079 119.300 0.012 0.000 2.436 179 C HA -0.133 4.323 4.460 -0.007 0.000 0.277 179 C C 2.725 177.712 174.990 -0.005 0.000 1.241 179 C CA 1.017 60.046 59.018 0.019 0.000 1.721 179 C CB -1.036 26.729 27.740 0.042 0.000 2.043 179 C HN 0.638 nan 8.230 nan 0.000 0.472 180 I N 1.270 121.830 120.570 -0.017 0.000 2.208 180 I HA -0.109 4.057 4.170 -0.007 0.000 0.245 180 I C 2.742 178.688 176.117 -0.284 0.000 1.097 180 I CA 1.713 63.000 61.300 -0.022 0.000 1.363 180 I CB -1.002 36.999 38.000 0.003 0.000 1.051 180 I HN 0.571 nan 8.210 nan 0.000 0.413 181 G N 2.147 110.540 108.800 -0.678 0.000 2.491 181 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.218 181 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.218 181 G C 1.525 176.227 174.900 -0.331 0.000 1.180 181 G CA 1.175 45.494 45.100 -1.301 0.000 0.774 181 G HN 0.625 nan 8.290 nan 0.000 0.562 182 I N -0.287 120.216 120.570 -0.112 0.000 3.684 182 I HA 0.230 4.396 4.170 -0.007 0.000 0.304 182 I C 1.899 178.023 176.117 0.012 0.000 1.278 182 I CA 1.370 62.739 61.300 0.116 0.000 1.272 182 I CB 0.029 38.110 38.000 0.135 0.000 1.029 182 I HN 0.183 nan 8.210 nan 0.000 0.458 183 T N -3.680 110.837 114.554 -0.062 0.000 2.964 183 T HA 0.313 4.659 4.350 -0.007 0.000 0.249 183 T C 0.816 175.154 174.700 -0.603 0.000 1.000 183 T CA 0.117 62.073 62.100 -0.239 0.000 0.992 183 T CB -0.161 68.662 68.868 -0.075 0.000 1.087 183 T HN 0.351 nan 8.240 nan 0.000 0.489 184 F N 0.429 120.335 119.950 -0.072 0.000 2.974 184 F HA 0.490 5.015 4.527 -0.003 0.000 0.357 184 F C 2.070 177.853 175.800 -0.029 0.000 1.114 184 F CA -0.682 57.285 58.000 -0.054 0.000 1.099 184 F CB 0.454 39.430 39.000 -0.040 0.000 1.205 184 F HN 0.236 nan 8.300 nan 0.000 0.535 185 G N 0.221 109.066 108.800 0.074 0.000 2.471 185 G HA2 -0.063 3.893 3.960 -0.007 0.000 0.219 185 G HA3 -0.063 3.893 3.960 -0.007 0.000 0.219 185 G C 1.848 176.988 174.900 0.401 0.000 1.125 185 G CA 0.940 46.179 45.100 0.232 0.000 0.775 185 G HN 0.453 nan 8.290 nan 0.000 0.548 186 G N 0.295 109.073 108.800 -0.036 0.000 2.712 186 G HA2 -0.071 3.885 3.960 -0.007 0.000 0.212 186 G HA3 -0.071 3.885 3.960 -0.007 0.000 0.212 186 G C 1.547 176.381 174.900 -0.110 0.000 1.142 186 G CA 0.340 45.248 45.100 -0.320 0.000 0.789 186 G HN 0.322 nan 8.290 nan 0.000 0.535 187 N N 0.301 119.003 118.700 0.003 0.000 2.290 187 N HA -0.004 4.732 4.740 -0.007 0.000 0.179 187 N C 1.380 176.907 175.510 0.028 0.000 1.016 187 N CA 1.234 54.294 53.050 0.017 0.000 0.871 187 N CB 0.198 38.734 38.487 0.082 0.000 0.987 187 N HN 0.167 nan 8.380 nan 0.000 0.431 188 T N -1.879 112.726 114.554 0.086 0.000 3.130 188 T HA 0.291 4.637 4.350 -0.007 0.000 0.288 188 T C 0.773 175.531 174.700 0.096 0.000 0.936 188 T CA 0.194 62.341 62.100 0.079 0.000 0.897 188 T CB 1.133 70.065 68.868 0.106 0.000 1.178 188 T HN 0.274 nan 8.240 nan 0.000 0.543 189 G N 3.152 112.060 108.800 0.181 0.000 2.160 189 G HA2 -0.322 3.633 3.960 -0.007 0.000 0.251 189 G HA3 -0.322 3.633 3.960 -0.007 0.000 0.251 189 G C 0.384 175.257 174.900 -0.045 0.000 1.008 189 G CA -0.002 45.188 45.100 0.151 0.000 0.724 189 G HN 1.230 nan 8.290 nan 0.000 0.514 190 F N -3.987 115.933 119.950 -0.050 0.000 2.642 190 F HA -0.124 4.398 4.527 -0.008 0.000 0.200 190 F C 1.370 177.048 175.800 -0.204 0.000 1.041 190 F CA 0.410 58.344 58.000 -0.110 0.000 0.851 190 F CB -1.636 37.318 39.000 -0.077 0.000 0.727 190 F HN 0.913 nan 8.300 nan 0.000 0.848 191 A N 2.936 125.627 122.820 -0.215 0.000 1.845 191 A HA 0.002 4.318 4.320 -0.007 0.000 0.215 191 A C 2.038 179.493 177.584 -0.215 0.000 1.195 191 A CA 1.886 53.759 52.037 -0.273 0.000 0.616 191 A CB -0.556 18.350 19.000 -0.156 0.000 0.832 191 A HN 1.304 nan 8.150 nan 0.000 0.443 192 L N -2.136 119.002 121.223 -0.142 0.000 4.491 192 L HA -0.255 4.081 4.340 -0.007 0.000 0.433 192 L C -0.012 176.797 176.870 -0.101 0.000 1.135 192 L CA 0.814 55.582 54.840 -0.120 0.000 0.971 192 L CB -2.142 39.865 42.059 -0.086 0.000 1.949 192 L HN 0.658 nan 8.230 nan 0.000 0.953 193 N N -1.176 117.470 118.700 -0.090 0.000 2.812 193 N HA 0.275 5.011 4.740 -0.007 0.000 0.262 193 N C -2.140 173.375 175.510 0.007 0.000 1.241 193 N CA -1.266 51.763 53.050 -0.035 0.000 0.854 193 N CB 1.609 40.077 38.487 -0.031 0.000 1.506 193 N HN -0.334 nan 8.380 nan 0.000 0.576 194 P HA -0.005 nan 4.420 nan 0.000 0.220 194 P C 0.951 178.400 177.300 0.250 0.000 1.148 194 P CA 1.005 64.173 63.100 0.115 0.000 0.803 194 P CB 0.524 32.274 31.700 0.083 0.000 0.782 195 S N -0.341 115.541 115.700 0.302 0.000 2.357 195 S HA -0.127 4.339 4.470 -0.007 0.000 0.221 195 S C 2.046 176.764 174.600 0.196 0.000 1.031 195 S CA 0.748 59.157 58.200 0.349 0.000 0.982 195 S CB -0.713 62.697 63.200 0.351 0.000 0.853 195 S HN 0.137 nan 8.310 nan 0.000 0.458 196 R N 1.704 122.284 120.500 0.134 0.000 2.091 196 R HA -0.170 4.166 4.340 -0.007 0.000 0.238 196 R C 1.674 178.025 176.300 0.085 0.000 1.136 196 R CA 2.179 58.339 56.100 0.099 0.000 0.959 196 R CB -0.812 29.512 30.300 0.040 0.000 0.856 196 R HN 0.444 nan 8.270 nan 0.000 0.437 197 D N -0.254 120.184 120.400 0.063 0.000 2.110 197 D HA -0.137 4.499 4.640 -0.007 0.000 0.202 197 D C 2.038 178.375 176.300 0.061 0.000 0.975 197 D CA 0.809 54.840 54.000 0.051 0.000 0.839 197 D CB -0.019 40.799 40.800 0.030 0.000 0.996 197 D HN 0.163 nan 8.370 nan 0.000 0.464 198 L N 0.336 121.610 121.223 0.085 0.000 2.017 198 L HA 0.115 4.451 4.340 -0.007 0.000 0.208 198 L C 2.274 179.076 176.870 -0.114 0.000 1.073 198 L CA 2.191 57.012 54.840 -0.032 0.000 0.745 198 L CB -1.129 40.990 42.059 0.099 0.000 0.894 198 L HN 0.208 nan 8.230 nan 0.000 0.432 199 G N -1.415 107.459 108.800 0.124 0.000 2.442 199 G HA2 -0.329 3.627 3.960 -0.007 0.000 0.219 199 G HA3 -0.329 3.627 3.960 -0.007 0.000 0.219 199 G C 1.653 176.733 174.900 0.298 0.000 1.141 199 G CA 1.229 46.511 45.100 0.304 0.000 0.763 199 G HN 0.583 nan 8.290 nan 0.000 0.554 200 S N 0.224 116.031 115.700 0.179 0.000 2.387 200 S HA 0.010 4.475 4.470 -0.007 0.000 0.226 200 S C 2.231 176.946 174.600 0.191 0.000 1.026 200 S CA 0.890 59.204 58.200 0.189 0.000 0.972 200 S CB -0.310 63.027 63.200 0.229 0.000 0.814 200 S HN 0.396 nan 8.310 nan 0.000 0.477 201 R N -0.239 120.291 120.500 0.049 0.000 2.127 201 R HA 0.016 4.352 4.340 -0.007 0.000 0.238 201 R C 1.842 178.135 176.300 -0.011 0.000 1.134 201 R CA 1.576 57.603 56.100 -0.122 0.000 0.975 201 R CB -0.480 29.526 30.300 -0.491 0.000 0.865 201 R HN 0.439 nan 8.270 nan 0.000 0.447 202 F N 0.454 120.543 119.950 0.231 0.000 2.171 202 F HA -0.179 4.344 4.527 -0.006 0.000 0.300 202 F C 2.176 178.187 175.800 0.352 0.000 1.090 202 F CA 0.869 59.039 58.000 0.284 0.000 1.293 202 F CB -0.705 38.402 39.000 0.179 0.000 1.013 202 F HN 0.013 nan 8.300 nan 0.000 0.486 203 L N -0.703 120.837 121.223 0.528 0.000 2.027 203 L HA -0.170 4.166 4.340 -0.007 0.000 0.206 203 L C 2.456 179.359 176.870 0.055 0.000 1.074 203 L CA 1.620 56.576 54.840 0.193 0.000 0.745 203 L CB -0.851 41.099 42.059 -0.183 0.000 0.898 203 L HN -0.049 nan 8.230 nan 0.000 0.433 204 S N -0.148 115.668 115.700 0.194 0.000 2.374 204 S HA -0.222 4.244 4.470 -0.007 0.000 0.227 204 S C 1.820 176.536 174.600 0.192 0.000 1.037 204 S CA 1.714 60.074 58.200 0.267 0.000 1.024 204 S CB -0.667 62.859 63.200 0.544 0.000 0.861 204 S HN 0.463 nan 8.310 nan 0.000 0.456 205 L N 2.536 123.897 121.223 0.230 0.000 2.013 205 L HA -0.115 4.221 4.340 -0.007 0.000 0.212 205 L C 1.990 178.968 176.870 0.180 0.000 1.073 205 L CA 1.788 56.795 54.840 0.278 0.000 0.753 205 L CB -0.681 41.645 42.059 0.446 0.000 0.890 205 L HN 0.545 nan 8.230 nan 0.000 0.432 206 I N -3.325 117.314 120.570 0.116 0.000 2.406 206 I HA 0.028 4.194 4.170 -0.007 0.000 0.249 206 I C 2.285 178.335 176.117 -0.111 0.000 1.122 206 I CA 1.160 62.479 61.300 0.031 0.000 1.431 206 I CB -0.902 37.135 38.000 0.062 0.000 1.087 206 I HN 0.153 nan 8.210 nan 0.000 0.424 207 A N 0.464 123.086 122.820 -0.330 0.000 1.970 207 A HA -0.005 4.311 4.320 -0.007 0.000 0.216 207 A C 1.780 179.087 177.584 -0.462 0.000 1.170 207 A CA 1.278 52.958 52.037 -0.595 0.000 0.645 207 A CB -0.665 17.637 19.000 -1.163 0.000 0.816 207 A HN 0.679 nan 8.150 nan 0.000 0.447 208 Y N -2.166 118.135 120.300 0.002 0.000 2.441 208 Y HA 0.458 5.005 4.550 -0.006 0.000 0.266 208 Y C 1.177 177.152 175.900 0.125 0.000 1.093 208 Y CA -0.070 57.989 58.100 -0.069 0.000 1.246 208 Y CB 0.670 38.772 38.460 -0.598 0.000 1.262 208 Y HN 0.517 nan 8.280 nan 0.000 0.518 209 G N 0.597 109.580 108.800 0.305 0.000 2.408 209 G HA2 0.099 4.055 3.960 -0.007 0.000 0.682 209 G HA3 0.099 4.055 3.960 -0.007 0.000 0.682 209 G C 0.379 175.487 174.900 0.347 0.000 1.303 209 G CA -0.302 44.978 45.100 0.300 0.000 0.966 209 G HN 0.135 nan 8.290 nan 0.000 0.560 210 K N -0.718 119.847 120.400 0.275 0.000 2.442 210 K HA 0.036 4.352 4.320 -0.007 0.000 0.198 210 K C 1.901 178.626 176.600 0.208 0.000 1.042 210 K CA 2.260 58.715 56.287 0.279 0.000 0.958 210 K CB -0.648 31.987 32.500 0.224 0.000 0.766 210 K HN 0.603 nan 8.250 nan 0.000 0.474 211 D N -0.370 120.120 120.400 0.151 0.000 2.228 211 D HA -0.129 4.507 4.640 -0.007 0.000 0.203 211 D C 1.956 178.111 176.300 -0.241 0.000 0.988 211 D CA 1.711 55.677 54.000 -0.057 0.000 0.864 211 D CB -0.444 40.288 40.800 -0.113 0.000 0.928 211 D HN 0.467 nan 8.370 nan 0.000 0.469 212 T N -1.360 113.115 114.554 -0.133 0.000 2.803 212 T HA -0.160 4.186 4.350 -0.007 0.000 0.269 212 T C 1.204 175.697 174.700 -0.346 0.000 1.052 212 T CA 0.937 62.873 62.100 -0.273 0.000 1.136 212 T CB -0.216 68.587 68.868 -0.109 0.000 0.864 212 T HN 0.076 nan 8.240 nan 0.000 0.467 213 F N 0.710 120.627 119.950 -0.054 0.000 2.746 213 F HA 0.243 4.767 4.527 -0.005 0.000 0.297 213 F C 2.509 178.390 175.800 0.135 0.000 1.113 213 F CA 0.727 58.661 58.000 -0.110 0.000 1.367 213 F CB 0.111 38.932 39.000 -0.298 0.000 1.111 213 F HN 0.263 nan 8.300 nan 0.000 0.590 214 T N -3.467 111.115 114.554 0.047 0.000 2.990 214 T HA 0.143 4.489 4.350 -0.007 0.000 0.249 214 T C 0.872 175.343 174.700 -0.381 0.000 1.039 214 T CA -0.223 61.630 62.100 -0.412 0.000 1.036 214 T CB -0.154 68.502 68.868 -0.353 0.000 0.994 214 T HN -0.142 nan 8.240 nan 0.000 0.489 215 K N 2.318 122.601 120.400 -0.197 0.000 2.550 215 K HA 0.036 4.352 4.320 -0.007 0.000 0.280 215 K C 0.017 176.580 176.600 -0.061 0.000 0.987 215 K CA 0.884 57.067 56.287 -0.173 0.000 1.048 215 K CB -0.013 32.336 32.500 -0.252 0.000 0.879 215 K HN 0.297 nan 8.250 nan 0.000 0.491 216 D N 3.251 123.616 120.400 -0.058 0.000 2.705 216 D HA -0.211 4.425 4.640 -0.007 0.000 0.240 216 D C -0.999 175.379 176.300 0.131 0.000 1.137 216 D CA 0.774 54.786 54.000 0.020 0.000 0.677 216 D CB -1.342 39.450 40.800 -0.013 0.000 1.049 216 D HN 0.797 nan 8.370 nan 0.000 0.427 217 N N 0.277 119.023 118.700 0.076 0.000 2.725 217 N HA -0.274 4.462 4.740 -0.007 0.000 0.251 217 N C -0.034 175.766 175.510 0.483 0.000 1.031 217 N CA 1.252 54.443 53.050 0.235 0.000 0.720 217 N CB -1.674 36.984 38.487 0.286 0.000 0.930 217 N HN 0.566 nan 8.380 nan 0.000 0.543 218 F N -2.980 117.151 119.950 0.303 0.000 3.039 218 F HA -0.317 4.206 4.527 -0.006 0.000 0.287 218 F C 1.446 177.477 175.800 0.385 0.000 0.956 218 F CA 0.722 58.977 58.000 0.425 0.000 0.971 218 F CB -2.492 36.722 39.000 0.355 0.000 0.943 218 F HN 0.414 nan 8.300 nan 0.000 0.766 219 Y N 1.079 121.549 120.300 0.282 0.000 2.298 219 Y HA -0.318 4.229 4.550 -0.006 0.000 0.287 219 Y C 2.227 178.099 175.900 -0.047 0.000 1.164 219 Y CA 2.069 60.203 58.100 0.057 0.000 1.229 219 Y CB -0.504 37.954 38.460 -0.003 0.000 0.977 219 Y HN 0.407 nan 8.280 nan 0.000 0.538 220 F N -0.151 119.833 119.950 0.056 0.000 2.287 220 F HA -0.247 4.276 4.527 -0.008 0.000 0.301 220 F C 2.084 177.861 175.800 -0.038 0.000 1.069 220 F CA 1.013 59.009 58.000 -0.006 0.000 1.372 220 F CB -1.431 37.684 39.000 0.193 0.000 1.056 220 F HN 0.321 nan 8.300 nan 0.000 0.523 221 W N 1.113 121.863 121.300 -0.915 0.000 2.402 221 W HA -0.054 4.603 4.660 -0.005 0.000 0.286 221 W C 1.640 177.950 176.519 -0.347 0.000 1.221 221 W CA 1.092 58.049 57.345 -0.647 0.000 1.257 221 W CB -1.433 27.680 29.460 -0.579 0.000 1.120 221 W HN -0.007 nan 8.180 nan 0.000 0.551 222 V N 3.949 122.994 119.914 -1.448 0.000 2.214 222 V HA -0.280 3.836 4.120 -0.007 0.000 0.247 222 V C 0.030 175.728 176.094 -0.660 0.000 1.051 222 V CA 3.065 64.570 62.300 -1.324 0.000 1.003 222 V CB -2.345 28.566 31.823 -1.520 0.000 0.635 222 V HN -0.062 nan 8.190 nan 0.000 0.447 223 P HA -0.096 nan 4.420 nan 0.000 0.231 223 P C 1.548 178.765 177.300 -0.138 0.000 1.158 223 P CA 1.065 64.008 63.100 -0.262 0.000 0.763 223 P CB 0.120 31.727 31.700 -0.155 0.000 0.805 224 L N -0.840 120.323 121.223 -0.099 0.000 2.130 224 L HA -0.010 4.326 4.340 -0.007 0.000 0.200 224 L C 2.562 179.433 176.870 0.001 0.000 1.075 224 L CA 1.452 56.307 54.840 0.025 0.000 0.768 224 L CB -0.978 41.157 42.059 0.126 0.000 0.933 224 L HN -0.223 nan 8.230 nan 0.000 0.451 225 V N -0.945 118.984 119.914 0.025 0.000 2.426 225 V HA -0.020 4.096 4.120 -0.007 0.000 0.242 225 V C 2.554 178.625 176.094 -0.038 0.000 1.036 225 V CA 1.157 63.512 62.300 0.092 0.000 1.044 225 V CB -0.787 31.250 31.823 0.357 0.000 0.688 225 V HN 0.425 nan 8.190 nan 0.000 0.462 226 A N 0.839 123.515 122.820 -0.240 0.000 1.908 226 A HA -0.116 4.200 4.320 -0.007 0.000 0.218 226 A C 0.443 177.786 177.584 -0.402 0.000 1.181 226 A CA 2.102 53.767 52.037 -0.620 0.000 0.627 226 A CB -1.873 16.454 19.000 -1.122 0.000 0.818 226 A HN 0.526 nan 8.150 nan 0.000 0.445 227 P HA -0.110 nan 4.420 nan 0.000 0.215 227 P C 1.489 178.705 177.300 -0.140 0.000 1.153 227 P CA 1.360 64.338 63.100 -0.203 0.000 0.853 227 P CB -0.285 31.321 31.700 -0.156 0.000 0.788 228 C N -1.278 117.960 119.300 -0.103 0.000 2.429 228 C HA -0.081 4.375 4.460 -0.007 0.000 0.277 228 C C 2.753 177.723 174.990 -0.033 0.000 1.262 228 C CA 0.686 59.668 59.018 -0.059 0.000 1.733 228 C CB -1.589 26.126 27.740 -0.042 0.000 2.010 228 C HN 0.108 nan 8.230 nan 0.000 0.483 229 V N 1.422 121.313 119.914 -0.038 0.000 2.343 229 V HA -0.104 4.012 4.120 -0.007 0.000 0.247 229 V C 2.662 178.768 176.094 0.020 0.000 1.051 229 V CA 2.445 64.751 62.300 0.010 0.000 1.036 229 V CB -1.488 30.359 31.823 0.040 0.000 0.654 229 V HN 0.664 nan 8.190 nan 0.000 0.451 230 G N -1.131 107.633 108.800 -0.059 0.000 2.404 230 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.215 230 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.215 230 G C 1.920 176.838 174.900 0.030 0.000 1.174 230 G CA 1.205 46.286 45.100 -0.032 0.000 0.780 230 G HN 0.489 nan 8.290 nan 0.000 0.537 231 S N -0.173 115.505 115.700 -0.037 0.000 2.365 231 S HA -0.151 4.315 4.470 -0.007 0.000 0.225 231 S C 2.492 177.145 174.600 0.089 0.000 1.039 231 S CA 1.846 60.045 58.200 -0.003 0.000 1.033 231 S CB -0.393 62.781 63.200 -0.043 0.000 0.887 231 S HN 0.114 nan 8.310 nan 0.000 0.447 232 V N 1.319 121.282 119.914 0.081 0.000 2.343 232 V HA -0.105 4.011 4.120 -0.007 0.000 0.247 232 V C 2.521 178.705 176.094 0.148 0.000 1.051 232 V CA 1.705 64.064 62.300 0.098 0.000 1.036 232 V CB -0.685 31.181 31.823 0.072 0.000 0.654 232 V HN 0.433 nan 8.190 nan 0.000 0.451 233 V N -0.602 119.425 119.914 0.189 0.000 2.255 233 V HA -0.270 3.845 4.120 -0.007 0.000 0.247 233 V C 2.140 178.357 176.094 0.206 0.000 1.051 233 V CA 2.407 64.821 62.300 0.190 0.000 1.018 233 V CB -0.669 31.282 31.823 0.215 0.000 0.641 233 V HN 0.487 nan 8.190 nan 0.000 0.445 234 F N -1.200 118.800 119.950 0.084 0.000 2.259 234 F HA -0.123 4.400 4.527 -0.006 0.000 0.298 234 F C 2.554 178.480 175.800 0.209 0.000 1.088 234 F CA 1.232 59.318 58.000 0.143 0.000 1.358 234 F CB -0.599 38.441 39.000 0.066 0.000 1.040 234 F HN 0.162 nan 8.300 nan 0.000 0.505 235 C N -0.228 119.255 119.300 0.306 0.000 2.413 235 C HA -0.175 4.281 4.460 -0.007 0.000 0.277 235 C C 2.832 177.968 174.990 0.243 0.000 1.265 235 C CA 0.846 60.002 59.018 0.231 0.000 1.752 235 C CB -0.828 26.993 27.740 0.136 0.000 1.998 235 C HN 0.440 nan 8.230 nan 0.000 0.489 236 Q N -0.411 119.505 119.800 0.194 0.000 2.119 236 Q HA -0.106 4.230 4.340 -0.007 0.000 0.201 236 Q C 1.940 178.020 176.000 0.134 0.000 0.972 236 Q CA 1.334 57.219 55.803 0.136 0.000 0.847 236 Q CB -0.722 28.080 28.738 0.108 0.000 0.903 236 Q HN 0.808 nan 8.270 nan 0.000 0.433 237 F N 0.470 120.433 119.950 0.022 0.000 2.134 237 F HA -0.264 4.259 4.527 -0.007 0.000 0.299 237 F C 2.295 178.114 175.800 0.032 0.000 1.097 237 F CA 1.321 59.306 58.000 -0.026 0.000 1.264 237 F CB -0.493 38.423 39.000 -0.140 0.000 1.001 237 F HN 0.105 nan 8.300 nan 0.000 0.479 238 Y N 1.031 121.293 120.300 -0.063 0.000 2.181 238 Y HA -0.227 4.319 4.550 -0.007 0.000 0.288 238 Y C 2.245 178.056 175.900 -0.149 0.000 1.146 238 Y CA 2.231 60.246 58.100 -0.141 0.000 1.164 238 Y CB -0.943 37.543 38.460 0.042 0.000 0.982 238 Y HN 0.285 nan 8.280 nan 0.000 0.515 239 D N -0.483 119.862 120.400 -0.091 0.000 2.117 239 D HA -0.155 4.481 4.640 -0.007 0.000 0.198 239 D C 1.773 177.941 176.300 -0.221 0.000 0.982 239 D CA 1.665 55.571 54.000 -0.157 0.000 0.828 239 D CB -0.001 40.819 40.800 0.034 0.000 0.967 239 D HN 0.353 nan 8.370 nan 0.000 0.464 240 K N -1.169 119.119 120.400 -0.187 0.000 2.334 240 K HA 0.159 4.475 4.320 -0.007 0.000 0.195 240 K C 1.355 177.817 176.600 -0.230 0.000 1.045 240 K CA 0.077 56.269 56.287 -0.160 0.000 1.004 240 K CB 1.154 33.607 32.500 -0.077 0.000 0.837 240 K HN 0.018 nan 8.250 nan 0.000 0.510 241 V N 0.158 119.834 119.914 -0.396 0.000 2.870 241 V HA 0.028 4.144 4.120 -0.007 0.000 0.232 241 V C 1.789 177.597 176.094 -0.478 0.000 1.161 241 V CA 0.402 62.421 62.300 -0.468 0.000 1.204 241 V CB -0.020 31.381 31.823 -0.703 0.000 1.003 241 V HN 0.097 nan 8.190 nan 0.000 0.499 242 I N 0.210 120.402 120.570 -0.630 0.000 2.226 242 I HA -0.263 3.903 4.170 -0.007 0.000 0.245 242 I C 2.590 178.467 176.117 -0.399 0.000 1.100 242 I CA 1.488 62.524 61.300 -0.440 0.000 1.374 242 I CB -0.382 37.428 38.000 -0.316 0.000 1.057 242 I HN 0.392 nan 8.210 nan 0.000 0.413 243 C N 1.307 120.271 119.300 -0.559 0.000 2.413 243 C HA -0.097 4.359 4.460 -0.007 0.000 0.278 243 C C 0.389 175.242 174.990 -0.229 0.000 1.224 243 C CA 1.045 59.817 59.018 -0.411 0.000 1.732 243 C CB -2.177 25.300 27.740 -0.438 0.000 2.050 243 C HN 0.393 nan 8.230 nan 0.000 0.463 244 P HA -0.106 nan 4.420 nan 0.000 0.216 244 P C 1.549 178.782 177.300 -0.112 0.000 1.150 244 P CA 1.503 64.522 63.100 -0.134 0.000 0.837 244 P CB -0.329 31.298 31.700 -0.122 0.000 0.786 245 L N -1.013 120.131 121.223 -0.132 0.000 2.083 245 L HA -0.120 4.216 4.340 -0.007 0.000 0.209 245 L C 2.627 179.454 176.870 -0.070 0.000 1.083 245 L CA 1.179 55.963 54.840 -0.094 0.000 0.752 245 L CB -0.978 41.021 42.059 -0.100 0.000 0.899 245 L HN -0.149 nan 8.230 nan 0.000 0.433 246 V N -0.320 119.544 119.914 -0.084 0.000 2.358 246 V HA -0.261 3.855 4.120 -0.007 0.000 0.246 246 V C 2.096 178.169 176.094 -0.036 0.000 1.047 246 V CA 1.741 64.012 62.300 -0.047 0.000 1.035 246 V CB -0.477 31.322 31.823 -0.041 0.000 0.658 246 V HN 0.419 nan 8.190 nan 0.000 0.452 247 D N 0.194 120.564 120.400 -0.050 0.000 2.123 247 D HA -0.142 4.494 4.640 -0.007 0.000 0.196 247 D C 2.156 178.439 176.300 -0.028 0.000 0.992 247 D CA 1.241 55.220 54.000 -0.035 0.000 0.833 247 D CB -0.267 40.506 40.800 -0.044 0.000 0.954 247 D HN 0.331 nan 8.370 nan 0.000 0.455 248 L N 0.784 121.987 121.223 -0.035 0.000 1.989 248 L HA -0.095 4.240 4.340 -0.007 0.000 0.211 248 L C 1.589 178.449 176.870 -0.017 0.000 1.071 248 L CA 0.783 55.607 54.840 -0.026 0.000 0.749 248 L CB -0.611 41.430 42.059 -0.030 0.000 0.890 248 L HN -0.056 nan 8.230 nan 0.000 0.431 249 A N 0.000 122.810 122.820 -0.016 0.000 2.254 249 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 249 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 249 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 249 A HN 0.000 nan 8.150 nan 0.000 0.486