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 2c35_1_H DATA FIRST_RESID 1 DATA SEQUENCE MFYHISLEHE ILLHPRYFGP NLLNTVKQKL FTEVEGTCTG KYGFVIAVTT DATA SEQUENCE IDNIGAGVIQ PGRGFVLYPV KYKAIVFRPF KGEVVDAVVT QVNKVGLFTE DATA SEQUENCE IGPMSCFISR HSIPSEMEFD PNSNPPCYKT MDEDIVIQQD DEIRLKIVGT DATA SEQUENCE RVDKNDIFAI GSLMDDYLGL V 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 0.000 176.121 176.300 -0.298 0.000 1.140 1 M CA 0.000 55.164 55.300 -0.226 0.000 0.988 1 M CB 0.000 32.525 32.600 -0.125 0.000 1.302 2 F N 4.208 124.107 119.950 -0.084 0.000 2.421 2 F HA 0.730 5.257 4.527 -0.000 0.000 0.337 2 F C -0.812 174.909 175.800 -0.130 0.000 1.105 2 F CA 0.048 58.084 58.000 0.061 0.000 1.049 2 F CB 1.261 40.328 39.000 0.112 0.000 1.139 2 F HN 0.488 nan 8.300 nan 0.000 0.479 3 Y N 0.206 120.678 120.300 0.286 0.000 2.630 3 Y HA 0.444 4.994 4.550 -0.000 0.000 0.337 3 Y C -0.692 175.381 175.900 0.287 0.000 1.051 3 Y CA -1.083 57.159 58.100 0.237 0.000 1.121 3 Y CB 1.478 40.040 38.460 0.170 0.000 1.299 3 Y HN 0.435 nan 8.280 nan 0.000 0.498 4 H N 2.767 122.018 119.070 0.301 0.000 2.887 4 H HA 0.610 5.165 4.556 -0.000 0.000 0.300 4 H C -1.142 174.285 175.328 0.165 0.000 1.038 4 H CA -0.907 55.256 56.048 0.191 0.000 1.352 4 H CB 0.267 30.110 29.762 0.134 0.000 1.473 4 H HN 0.636 nan 8.280 nan 0.000 0.503 5 I N 0.531 121.089 120.570 -0.019 0.000 3.191 5 I HA 0.626 4.796 4.170 -0.000 0.000 0.313 5 I C -1.182 174.813 176.117 -0.203 0.000 1.193 5 I CA -0.900 60.357 61.300 -0.072 0.000 0.968 5 I CB 2.452 40.466 38.000 0.025 0.000 1.262 5 I HN 0.317 nan 8.210 nan 0.000 0.456 6 S N 3.451 119.037 115.700 -0.190 0.000 2.537 6 S HA 0.678 5.148 4.470 -0.000 0.000 0.275 6 S C -0.343 174.026 174.600 -0.384 0.000 1.272 6 S CA -0.526 57.512 58.200 -0.270 0.000 1.050 6 S CB 0.661 63.763 63.200 -0.164 0.000 0.961 6 S HN 0.372 nan 8.310 nan 0.000 0.496 7 L N 2.494 123.318 121.223 -0.665 0.000 2.333 7 L HA 0.629 4.969 4.340 -0.000 0.000 0.263 7 L C -0.384 176.161 176.870 -0.543 0.000 1.014 7 L CA -0.954 53.422 54.840 -0.773 0.000 0.820 7 L CB 1.700 43.090 42.059 -1.114 0.000 1.352 7 L HN 0.433 nan 8.230 nan 0.000 0.421 8 E N 1.102 121.163 120.200 -0.231 0.000 2.227 8 E HA 0.529 4.878 4.350 -0.000 0.000 0.268 8 E C -1.256 175.475 176.600 0.220 0.000 0.907 8 E CA -0.511 55.902 56.400 0.021 0.000 0.786 8 E CB 2.776 32.473 29.700 -0.005 0.000 1.191 8 E HN 0.489 nan 8.360 nan 0.000 0.411 9 H N 0.779 119.950 119.070 0.168 0.000 3.153 9 H HA 0.133 4.689 4.556 -0.000 0.000 0.323 9 H C -1.238 174.152 175.328 0.103 0.000 1.096 9 H CA -0.206 55.930 56.048 0.146 0.000 1.385 9 H CB 1.306 31.195 29.762 0.211 0.000 2.027 9 H HN 0.474 nan 8.280 nan 0.000 0.499 10 E N 4.176 124.023 120.200 -0.587 0.000 2.266 10 E HA 0.314 4.664 4.350 -0.000 0.000 0.277 10 E C -0.144 176.292 176.600 -0.274 0.000 1.018 10 E CA -0.890 55.333 56.400 -0.295 0.000 0.840 10 E CB 1.703 31.294 29.700 -0.182 0.000 1.082 10 E HN 0.222 nan 8.360 nan 0.000 0.395 11 I N 2.983 123.545 120.570 -0.012 0.000 2.441 11 I HA 0.211 4.381 4.170 -0.000 0.000 0.295 11 I C -0.589 175.618 176.117 0.149 0.000 0.994 11 I CA -0.937 60.410 61.300 0.078 0.000 1.144 11 I CB 1.354 39.405 38.000 0.084 0.000 1.314 11 I HN 0.369 nan 8.210 nan 0.000 0.445 12 L N 6.886 128.199 121.223 0.151 0.000 2.275 12 L HA 0.496 4.836 4.340 -0.000 0.000 0.288 12 L C -0.585 176.477 176.870 0.320 0.000 1.046 12 L CA -0.416 54.562 54.840 0.231 0.000 0.805 12 L CB 1.065 43.224 42.059 0.166 0.000 1.193 12 L HN 0.307 nan 8.230 nan 0.000 0.426 13 L N 4.038 125.521 121.223 0.432 0.000 2.354 13 L HA 0.535 4.875 4.340 -0.000 0.000 0.264 13 L C -1.086 176.065 176.870 0.469 0.000 1.008 13 L CA -0.644 54.469 54.840 0.455 0.000 0.819 13 L CB 1.952 44.290 42.059 0.464 0.000 1.339 13 L HN 0.668 nan 8.230 nan 0.000 0.420 14 H N 2.377 121.660 119.070 0.355 0.000 2.966 14 H HA 0.381 4.937 4.556 -0.000 0.000 0.347 14 H C -2.238 173.160 175.328 0.117 0.000 1.048 14 H CA -1.230 54.834 56.048 0.026 0.000 1.295 14 H CB 2.369 31.897 29.762 -0.391 0.000 1.744 14 H HN 0.336 nan 8.280 nan 0.000 0.513 15 P HA -0.274 nan 4.420 nan 0.000 0.217 15 P C 1.236 178.417 177.300 -0.198 0.000 1.162 15 P CA 1.440 64.208 63.100 -0.554 0.000 0.901 15 P CB 0.257 31.627 31.700 -0.549 0.000 0.793 16 R N -1.803 118.669 120.500 -0.047 0.000 2.316 16 R HA -0.136 4.203 4.340 -0.000 0.000 0.232 16 R C 0.354 176.300 176.300 -0.589 0.000 1.137 16 R CA 1.180 57.076 56.100 -0.341 0.000 1.012 16 R CB -0.812 29.144 30.300 -0.573 0.000 0.859 16 R HN 0.438 nan 8.270 nan 0.000 0.474 17 Y N -1.940 118.497 120.300 0.228 0.000 2.517 17 Y HA 0.242 4.792 4.550 -0.000 0.000 0.330 17 Y C 0.315 176.411 175.900 0.327 0.000 0.917 17 Y CA -0.712 57.519 58.100 0.219 0.000 1.131 17 Y CB -0.060 38.497 38.460 0.162 0.000 1.175 17 Y HN -0.191 nan 8.280 nan 0.000 0.620 18 F N 0.682 120.673 119.950 0.068 0.000 2.727 18 F HA 0.428 4.955 4.527 -0.000 0.000 0.302 18 F C 1.657 177.466 175.800 0.015 0.000 1.097 18 F CA 0.008 58.029 58.000 0.035 0.000 1.330 18 F CB -0.044 38.955 39.000 -0.003 0.000 1.084 18 F HN 0.385 nan 8.300 nan 0.000 0.578 19 G N 1.625 110.515 108.800 0.149 0.000 2.749 19 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.242 19 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.242 19 G C -1.646 173.299 174.900 0.074 0.000 1.364 19 G CA -0.079 45.064 45.100 0.071 0.000 0.888 19 G HN 0.175 nan 8.290 nan 0.000 0.566 20 P HA 0.131 nan 4.420 nan 0.000 0.260 20 P C 0.261 177.578 177.300 0.029 0.000 1.222 20 P CA 0.259 63.383 63.100 0.039 0.000 0.843 20 P CB 0.450 32.165 31.700 0.024 0.000 1.159 21 N N 1.072 119.776 118.700 0.007 0.000 2.422 21 N HA 0.080 4.820 4.740 -0.000 0.000 0.266 21 N C 0.930 176.417 175.510 -0.039 0.000 1.007 21 N CA -0.306 52.737 53.050 -0.012 0.000 0.941 21 N CB 1.262 39.735 38.487 -0.023 0.000 1.115 21 N HN -0.233 nan 8.380 nan 0.000 0.492 22 L N 5.188 126.396 121.223 -0.024 0.000 1.970 22 L HA -0.117 4.222 4.340 -0.000 0.000 0.212 22 L C 1.820 178.605 176.870 -0.141 0.000 1.071 22 L CA 1.738 56.544 54.840 -0.057 0.000 0.751 22 L CB -0.431 41.624 42.059 -0.006 0.000 0.889 22 L HN 0.602 nan 8.230 nan 0.000 0.432 23 L N -0.398 120.762 121.223 -0.106 0.000 2.156 23 L HA -0.140 4.199 4.340 -0.000 0.000 0.208 23 L C 2.339 179.114 176.870 -0.159 0.000 1.095 23 L CA 1.724 56.486 54.840 -0.130 0.000 0.770 23 L CB -2.068 39.942 42.059 -0.083 0.000 0.914 23 L HN 0.479 nan 8.230 nan 0.000 0.439 24 N N 0.130 118.755 118.700 -0.126 0.000 2.120 24 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 24 N C 1.692 177.094 175.510 -0.179 0.000 1.024 24 N CA 1.896 54.872 53.050 -0.124 0.000 0.852 24 N CB 0.036 38.483 38.487 -0.068 0.000 1.003 24 N HN 0.136 nan 8.380 nan 0.000 0.424 25 T N -0.536 113.894 114.554 -0.206 0.000 2.833 25 T HA -0.052 4.298 4.350 -0.000 0.000 0.269 25 T C 1.792 176.292 174.700 -0.334 0.000 1.054 25 T CA 1.191 63.127 62.100 -0.273 0.000 1.135 25 T CB -0.215 68.417 68.868 -0.393 0.000 0.869 25 T HN 0.060 nan 8.240 nan 0.000 0.466 26 V N 1.105 120.811 119.914 -0.346 0.000 2.453 26 V HA -0.089 4.031 4.120 -0.000 0.000 0.247 26 V C 2.410 178.287 176.094 -0.360 0.000 1.048 26 V CA 1.324 63.422 62.300 -0.336 0.000 1.049 26 V CB -0.391 31.252 31.823 -0.301 0.000 0.672 26 V HN 0.436 nan 8.190 nan 0.000 0.457 27 K N -0.275 119.868 120.400 -0.428 0.000 1.985 27 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 27 K C 2.370 178.444 176.600 -0.877 0.000 1.047 27 K CA 1.376 57.200 56.287 -0.773 0.000 0.932 27 K CB -0.311 31.743 32.500 -0.744 0.000 0.716 27 K HN 0.389 nan 8.250 nan 0.000 0.439 28 Q N 1.276 120.795 119.800 -0.468 0.000 2.062 28 Q HA -0.256 4.084 4.340 -0.000 0.000 0.209 28 Q C 2.113 178.004 176.000 -0.181 0.000 0.996 28 Q CA 1.680 57.356 55.803 -0.211 0.000 0.859 28 Q CB -0.507 28.174 28.738 -0.094 0.000 0.920 28 Q HN 0.132 nan 8.270 nan 0.000 0.415 29 K N 0.975 121.259 120.400 -0.193 0.000 2.074 29 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 29 K C 1.975 178.501 176.600 -0.123 0.000 1.048 29 K CA 1.033 57.246 56.287 -0.123 0.000 0.926 29 K CB -0.579 31.850 32.500 -0.118 0.000 0.713 29 K HN 0.180 nan 8.250 nan 0.000 0.444 30 L N -0.242 120.836 121.223 -0.240 0.000 2.044 30 L HA 0.003 4.343 4.340 -0.000 0.000 0.205 30 L C 1.845 178.627 176.870 -0.147 0.000 1.075 30 L CA 1.614 56.310 54.840 -0.240 0.000 0.747 30 L CB -0.719 41.109 42.059 -0.386 0.000 0.903 30 L HN 0.093 nan 8.230 nan 0.000 0.435 31 F N 0.429 120.283 119.950 -0.161 0.000 2.043 31 F HA -0.211 4.316 4.527 -0.000 0.000 0.297 31 F C 2.610 178.348 175.800 -0.103 0.000 1.121 31 F CA 1.770 59.692 58.000 -0.130 0.000 1.199 31 F CB -1.935 37.017 39.000 -0.080 0.000 0.968 31 F HN 0.089 nan 8.300 nan 0.000 0.478 32 T N -0.511 114.122 114.554 0.132 0.000 2.803 32 T HA -0.200 4.150 4.350 -0.000 0.000 0.269 32 T C 1.698 176.404 174.700 0.009 0.000 1.052 32 T CA 1.588 63.722 62.100 0.057 0.000 1.136 32 T CB -0.318 68.572 68.868 0.037 0.000 0.864 32 T HN 0.358 nan 8.240 nan 0.000 0.467 33 E N 0.264 120.447 120.200 -0.029 0.000 2.371 33 E HA 0.005 4.355 4.350 -0.000 0.000 0.194 33 E C 2.131 178.611 176.600 -0.200 0.000 1.012 33 E CA 0.777 57.126 56.400 -0.084 0.000 0.860 33 E CB 0.225 29.904 29.700 -0.035 0.000 0.811 33 E HN 0.547 nan 8.360 nan 0.000 0.502 34 V N -2.569 117.243 119.914 -0.171 0.000 3.371 34 V HA 0.151 4.271 4.120 -0.000 0.000 0.246 34 V C 0.508 176.589 176.094 -0.022 0.000 1.303 34 V CA -0.293 61.913 62.300 -0.156 0.000 1.156 34 V CB 0.141 31.832 31.823 -0.219 0.000 0.929 34 V HN -0.081 nan 8.190 nan 0.000 0.459 35 E N 1.985 122.190 120.200 0.009 0.000 2.376 35 E HA 0.452 4.802 4.350 -0.000 0.000 0.266 35 E C 1.159 177.785 176.600 0.042 0.000 1.009 35 E CA 0.635 57.053 56.400 0.031 0.000 0.902 35 E CB 0.755 30.448 29.700 -0.011 0.000 0.972 35 E HN 0.706 nan 8.360 nan 0.000 0.439 36 G N 2.822 111.670 108.800 0.080 0.000 2.176 36 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.253 36 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.253 36 G C 0.514 175.481 174.900 0.112 0.000 0.979 36 G CA 0.452 45.613 45.100 0.102 0.000 0.641 36 G HN 0.659 nan 8.290 nan 0.000 0.530 37 T N -2.583 112.019 114.554 0.080 0.000 2.862 37 T HA 0.657 5.006 4.350 -0.000 0.000 0.276 37 T C 0.200 174.913 174.700 0.021 0.000 0.974 37 T CA -0.117 62.007 62.100 0.039 0.000 0.966 37 T CB 2.389 71.261 68.868 0.006 0.000 1.072 37 T HN 1.484 nan 8.240 nan 0.000 0.538 38 C N 1.765 121.024 119.300 -0.069 0.000 3.082 38 C HA 0.848 5.308 4.460 -0.000 0.000 0.324 38 C C -0.513 174.394 174.990 -0.138 0.000 1.210 38 C CA 0.164 59.060 59.018 -0.203 0.000 1.366 38 C CB 0.720 28.099 27.740 -0.601 0.000 1.756 38 C HN 1.430 nan 8.230 nan 0.000 0.485 39 T N 1.131 115.624 114.554 -0.102 0.000 2.896 39 T HA 0.604 4.954 4.350 -0.000 0.000 0.297 39 T C 0.894 175.548 174.700 -0.076 0.000 1.108 39 T CA 0.169 62.246 62.100 -0.037 0.000 1.004 39 T CB 1.421 70.341 68.868 0.088 0.000 1.159 39 T HN 1.269 nan 8.240 nan 0.000 0.499 40 G N 0.193 108.953 108.800 -0.067 0.000 2.403 40 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.216 40 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.216 40 G C 1.262 176.096 174.900 -0.109 0.000 1.154 40 G CA 0.786 45.836 45.100 -0.083 0.000 0.784 40 G HN 0.840 nan 8.290 nan 0.000 0.538 41 K N -0.718 119.604 120.400 -0.130 0.000 2.026 41 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 41 K C 1.785 178.088 176.600 -0.493 0.000 1.048 41 K CA 1.334 57.424 56.287 -0.329 0.000 0.929 41 K CB -0.190 32.070 32.500 -0.399 0.000 0.713 41 K HN 0.458 nan 8.250 nan 0.000 0.439 42 Y N -0.896 119.368 120.300 -0.061 0.000 2.430 42 Y HA 0.282 4.831 4.550 -0.000 0.000 0.248 42 Y C 0.991 176.849 175.900 -0.070 0.000 1.108 42 Y CA 0.100 58.159 58.100 -0.069 0.000 1.264 42 Y CB 1.231 39.665 38.460 -0.043 0.000 1.172 42 Y HN 0.336 nan 8.280 nan 0.000 0.520 43 G N 0.650 109.471 108.800 0.035 0.000 2.568 43 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.222 43 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.222 43 G C -0.773 174.151 174.900 0.041 0.000 1.321 43 G CA -0.926 44.172 45.100 -0.004 0.000 0.893 43 G HN -0.002 nan 8.290 nan 0.000 0.569 44 F N 0.009 120.013 119.950 0.090 0.000 2.443 44 F HA 0.485 5.012 4.527 -0.000 0.000 0.353 44 F C 1.156 177.028 175.800 0.120 0.000 1.101 44 F CA -0.404 57.658 58.000 0.105 0.000 1.226 44 F CB 1.497 40.565 39.000 0.113 0.000 1.140 44 F HN 0.258 nan 8.300 nan 0.000 0.557 45 V N 5.812 125.889 119.914 0.271 0.000 2.353 45 V HA 0.058 4.178 4.120 -0.000 0.000 0.264 45 V C 1.124 177.342 176.094 0.207 0.000 1.049 45 V CA -0.242 62.188 62.300 0.216 0.000 0.896 45 V CB 0.447 32.366 31.823 0.160 0.000 1.025 45 V HN 0.663 nan 8.190 nan 0.000 0.475 46 I N 3.505 124.207 120.570 0.220 0.000 2.235 46 I HA 0.187 4.357 4.170 -0.000 0.000 0.241 46 I C 1.087 177.261 176.117 0.095 0.000 1.085 46 I CA 1.237 62.639 61.300 0.171 0.000 1.378 46 I CB -0.510 37.627 38.000 0.228 0.000 1.076 46 I HN 0.671 nan 8.210 nan 0.000 0.415 47 A N -0.089 122.791 122.820 0.101 0.000 2.566 47 A HA 0.573 4.892 4.320 -0.000 0.000 0.297 47 A C -1.034 176.596 177.584 0.076 0.000 1.059 47 A CA -0.446 51.599 52.037 0.013 0.000 0.691 47 A CB 1.218 20.196 19.000 -0.037 0.000 1.282 47 A HN -0.155 nan 8.150 nan 0.000 0.401 48 V N 2.273 122.196 119.914 0.014 0.000 2.488 48 V HA 0.291 4.411 4.120 -0.000 0.000 0.277 48 V C 1.168 177.367 176.094 0.176 0.000 1.046 48 V CA 0.744 63.161 62.300 0.195 0.000 0.986 48 V CB 0.956 32.986 31.823 0.343 0.000 0.989 48 V HN 1.089 nan 8.190 nan 0.000 0.475 49 T N 3.402 118.105 114.554 0.249 0.000 2.815 49 T HA 0.079 4.429 4.350 -0.000 0.000 0.244 49 T C 0.657 175.491 174.700 0.222 0.000 1.040 49 T CA 0.894 63.135 62.100 0.235 0.000 1.176 49 T CB 0.255 69.343 68.868 0.367 0.000 0.880 49 T HN 0.713 nan 8.240 nan 0.000 0.414 50 T N 0.738 115.421 114.554 0.216 0.000 2.887 50 T HA 0.662 5.012 4.350 -0.000 0.000 0.292 50 T C -0.986 173.825 174.700 0.186 0.000 1.087 50 T CA -0.575 61.629 62.100 0.174 0.000 1.009 50 T CB 1.761 70.707 68.868 0.130 0.000 1.203 50 T HN 0.079 nan 8.240 nan 0.000 0.518 51 I N 2.121 122.770 120.570 0.131 0.000 2.390 51 I HA 0.252 4.422 4.170 -0.000 0.000 0.283 51 I C 0.086 176.253 176.117 0.084 0.000 1.016 51 I CA -0.561 60.810 61.300 0.119 0.000 1.151 51 I CB 1.542 39.568 38.000 0.043 0.000 1.293 51 I HN 0.621 nan 8.210 nan 0.000 0.458 52 D N 4.220 124.672 120.400 0.087 0.000 2.277 52 D HA 0.015 4.655 4.640 -0.000 0.000 0.208 52 D C 0.402 176.730 176.300 0.046 0.000 0.962 52 D CA 1.059 55.092 54.000 0.055 0.000 0.865 52 D CB 0.276 41.098 40.800 0.038 0.000 0.939 52 D HN 0.587 nan 8.370 nan 0.000 0.510 53 N N -0.753 117.980 118.700 0.055 0.000 3.049 53 N HA 0.192 4.932 4.740 -0.000 0.000 0.244 53 N C -1.859 173.681 175.510 0.051 0.000 1.203 53 N CA -0.483 52.594 53.050 0.045 0.000 0.945 53 N CB 1.354 39.867 38.487 0.043 0.000 1.616 53 N HN -0.267 nan 8.380 nan 0.000 0.505 54 I N 2.254 122.849 120.570 0.041 0.000 2.437 54 I HA 0.354 4.523 4.170 -0.000 0.000 0.279 54 I C 1.046 177.220 176.117 0.095 0.000 1.028 54 I CA -0.525 60.804 61.300 0.050 0.000 1.142 54 I CB 1.342 39.332 38.000 -0.017 0.000 1.266 54 I HN 0.517 nan 8.210 nan 0.000 0.461 55 G N 3.893 112.766 108.800 0.121 0.000 2.588 55 G HA2 0.519 4.478 3.960 -0.000 0.000 0.278 55 G HA3 0.519 4.478 3.960 -0.000 0.000 0.278 55 G C 0.121 175.127 174.900 0.176 0.000 1.307 55 G CA -0.511 44.661 45.100 0.120 0.000 1.016 55 G HN 0.726 nan 8.290 nan 0.000 0.503 56 A N -0.562 122.320 122.820 0.103 0.000 2.545 56 A HA 0.521 4.841 4.320 -0.000 0.000 0.253 56 A C 1.037 178.610 177.584 -0.019 0.000 1.074 56 A CA 0.467 52.545 52.037 0.069 0.000 0.760 56 A CB -0.397 18.618 19.000 0.024 0.000 1.005 56 A HN 1.290 nan 8.150 nan 0.000 0.506 57 G N 0.866 109.553 108.800 -0.187 0.000 2.503 57 G HA2 0.484 4.444 3.960 -0.000 0.000 0.257 57 G HA3 0.484 4.444 3.960 -0.000 0.000 0.257 57 G C -0.482 174.182 174.900 -0.393 0.000 1.214 57 G CA -0.323 44.348 45.100 -0.715 0.000 0.839 57 G HN 0.813 nan 8.290 nan 0.000 0.559 58 V N 3.026 122.748 119.914 -0.319 0.000 2.417 58 V HA 0.255 4.375 4.120 -0.000 0.000 0.291 58 V C 0.445 176.455 176.094 -0.140 0.000 1.024 58 V CA -0.629 61.570 62.300 -0.168 0.000 0.861 58 V CB 1.427 33.189 31.823 -0.101 0.000 0.985 58 V HN 0.595 nan 8.190 nan 0.000 0.436 59 I N 5.246 125.759 120.570 -0.095 0.000 2.598 59 I HA 0.095 4.265 4.170 -0.000 0.000 0.284 59 I C 0.506 176.619 176.117 -0.007 0.000 1.140 59 I CA 0.112 61.385 61.300 -0.045 0.000 1.420 59 I CB 0.285 38.266 38.000 -0.032 0.000 1.387 59 I HN 0.563 nan 8.210 nan 0.000 0.553 60 Q N 8.548 128.372 119.800 0.040 0.000 2.221 60 Q HA 0.262 4.601 4.340 -0.000 0.000 0.242 60 Q C -1.418 174.622 176.000 0.066 0.000 0.940 60 Q CA -1.759 54.075 55.803 0.053 0.000 0.896 60 Q CB 0.706 29.493 28.738 0.082 0.000 1.226 60 Q HN 0.437 nan 8.270 nan 0.000 0.463 61 P HA -0.128 nan 4.420 nan 0.000 0.223 61 P C 0.628 177.975 177.300 0.078 0.000 1.144 61 P CA 0.721 63.847 63.100 0.043 0.000 0.783 61 P CB 0.171 31.883 31.700 0.020 0.000 0.771 62 G N 0.265 109.136 108.800 0.118 0.000 2.597 62 G HA2 0.189 4.149 3.960 -0.000 0.000 0.283 62 G HA3 0.189 4.149 3.960 -0.000 0.000 0.283 62 G C 0.598 175.648 174.900 0.250 0.000 1.319 62 G CA 0.072 45.298 45.100 0.209 0.000 1.054 62 G HN 0.430 nan 8.290 nan 0.000 0.583 63 R N -0.674 120.029 120.500 0.340 0.000 4.231 63 R HA 0.558 4.898 4.340 -0.000 0.000 0.250 63 R C 1.197 177.634 176.300 0.228 0.000 1.600 63 R CA 0.803 57.046 56.100 0.238 0.000 1.523 63 R CB -0.667 29.758 30.300 0.208 0.000 1.422 63 R HN 2.394 nan 8.270 nan 0.000 0.759 64 G N -0.404 108.475 108.800 0.132 0.000 2.255 64 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.196 64 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.196 64 G C -0.022 174.780 174.900 -0.163 0.000 0.998 64 G CA -0.353 44.677 45.100 -0.116 0.000 0.656 64 G HN 0.485 nan 8.290 nan 0.000 0.490 65 F N 0.964 121.003 119.950 0.149 0.000 2.495 65 F HA 0.554 5.081 4.527 -0.000 0.000 0.365 65 F C 0.764 176.603 175.800 0.065 0.000 1.090 65 F CA 0.133 58.239 58.000 0.176 0.000 1.235 65 F CB 1.707 40.822 39.000 0.191 0.000 1.119 65 F HN 0.170 nan 8.300 nan 0.000 0.562 66 V N 6.581 126.634 119.914 0.231 0.000 2.735 66 V HA 0.593 4.713 4.120 -0.000 0.000 0.310 66 V C -1.503 174.612 176.094 0.035 0.000 1.061 66 V CA -0.957 61.364 62.300 0.037 0.000 0.913 66 V CB 1.920 33.669 31.823 -0.124 0.000 1.005 66 V HN 0.697 nan 8.190 nan 0.000 0.428 67 L N 6.835 128.006 121.223 -0.085 0.000 2.272 67 L HA 0.630 4.969 4.340 -0.000 0.000 0.289 67 L C -1.586 175.201 176.870 -0.139 0.000 1.032 67 L CA -0.398 54.428 54.840 -0.024 0.000 0.810 67 L CB 0.966 43.015 42.059 -0.016 0.000 1.205 67 L HN 0.785 nan 8.230 nan 0.000 0.422 68 Y N 5.825 126.145 120.300 0.034 0.000 2.352 68 Y HA 0.484 5.034 4.550 -0.000 0.000 0.339 68 Y C -2.116 173.784 175.900 0.001 0.000 0.992 68 Y CA -2.502 55.611 58.100 0.023 0.000 1.100 68 Y CB 1.415 39.896 38.460 0.035 0.000 1.192 68 Y HN 0.467 nan 8.280 nan 0.000 0.458 69 P HA 0.213 nan 4.420 nan 0.000 0.286 69 P C -0.968 176.401 177.300 0.115 0.000 1.269 69 P CA -0.187 62.966 63.100 0.088 0.000 0.787 69 P CB 1.937 33.670 31.700 0.055 0.000 0.920 70 V N 4.254 124.240 119.914 0.121 0.000 2.448 70 V HA 0.333 4.453 4.120 -0.000 0.000 0.295 70 V C 0.390 176.616 176.094 0.220 0.000 1.025 70 V CA -0.675 61.710 62.300 0.142 0.000 0.859 70 V CB 1.670 33.558 31.823 0.108 0.000 0.988 70 V HN 0.477 nan 8.190 nan 0.000 0.431 71 K N 5.421 125.920 120.400 0.164 0.000 2.234 71 K HA 0.577 4.897 4.320 -0.000 0.000 0.277 71 K C -1.081 175.629 176.600 0.184 0.000 1.038 71 K CA -0.309 56.051 56.287 0.121 0.000 0.888 71 K CB 0.660 33.191 32.500 0.051 0.000 1.091 71 K HN 0.696 nan 8.250 nan 0.000 0.467 72 Y N 0.712 121.012 120.300 -0.000 0.000 2.588 72 Y HA 0.560 5.110 4.550 -0.000 0.000 0.343 72 Y C -1.126 174.758 175.900 -0.026 0.000 1.065 72 Y CA -1.354 56.748 58.100 0.004 0.000 1.038 72 Y CB 1.189 39.669 38.460 0.032 0.000 1.297 72 Y HN 0.151 nan 8.280 nan 0.000 0.467 73 K N 2.136 122.556 120.400 0.033 0.000 2.172 73 K HA 0.802 5.121 4.320 -0.000 0.000 0.276 73 K C -0.719 175.893 176.600 0.020 0.000 1.013 73 K CA -0.366 55.841 56.287 -0.133 0.000 0.913 73 K CB 1.644 34.042 32.500 -0.171 0.000 1.055 73 K HN 0.957 nan 8.250 nan 0.000 0.461 74 A N 3.174 125.952 122.820 -0.070 0.000 2.532 74 A HA 0.721 5.041 4.320 -0.000 0.000 0.290 74 A C -0.918 176.794 177.584 0.213 0.000 1.143 74 A CA -0.806 51.319 52.037 0.146 0.000 0.728 74 A CB 1.073 20.194 19.000 0.202 0.000 1.317 74 A HN 0.634 nan 8.150 nan 0.000 0.414 75 I N 1.479 122.220 120.570 0.285 0.000 2.339 75 I HA 0.495 4.665 4.170 -0.000 0.000 0.290 75 I C -0.458 175.858 176.117 0.332 0.000 0.994 75 I CA -0.719 60.790 61.300 0.348 0.000 1.191 75 I CB 1.563 39.740 38.000 0.295 0.000 1.343 75 I HN 0.578 nan 8.210 nan 0.000 0.458 76 V N 3.239 123.372 119.914 0.364 0.000 3.001 76 V HA 0.581 4.700 4.120 -0.000 0.000 0.314 76 V C -1.228 175.051 176.094 0.308 0.000 1.099 76 V CA -0.922 61.574 62.300 0.326 0.000 0.989 76 V CB 2.325 34.298 31.823 0.250 0.000 1.040 76 V HN 0.517 nan 8.190 nan 0.000 0.434 77 F N 2.992 122.947 119.950 0.008 0.000 2.402 77 F HA 0.859 5.386 4.527 -0.000 0.000 0.355 77 F C -0.135 175.616 175.800 -0.082 0.000 1.123 77 F CA -0.816 56.998 58.000 -0.310 0.000 1.021 77 F CB 1.425 40.078 39.000 -0.579 0.000 1.160 77 F HN 0.714 nan 8.300 nan 0.000 0.451 78 R N 8.552 128.649 120.500 -0.673 0.000 2.407 78 R HA 0.480 4.819 4.340 -0.000 0.000 0.298 78 R C -3.065 172.496 176.300 -1.232 0.000 1.166 78 R CA -2.799 52.879 56.100 -0.704 0.000 1.006 78 R CB 0.687 30.685 30.300 -0.504 0.000 1.145 78 R HN 0.315 nan 8.270 nan 0.000 0.538 79 P HA 0.210 nan 4.420 nan 0.000 0.275 79 P C -1.046 175.835 177.300 -0.699 0.000 1.228 79 P CA 0.033 62.666 63.100 -0.779 0.000 0.786 79 P CB 0.775 32.278 31.700 -0.328 0.000 0.927 80 F N 0.101 119.993 119.950 -0.096 0.000 2.588 80 F HA 0.404 4.931 4.527 -0.000 0.000 0.314 80 F C 0.791 176.577 175.800 -0.022 0.000 1.069 80 F CA -1.420 56.551 58.000 -0.048 0.000 0.931 80 F CB 1.848 40.828 39.000 -0.033 0.000 1.260 80 F HN 0.116 nan 8.300 nan 0.000 0.465 81 K N 0.957 121.479 120.400 0.203 0.000 2.412 81 K HA 0.484 4.804 4.320 -0.000 0.000 0.281 81 K C 0.756 177.414 176.600 0.098 0.000 1.027 81 K CA 0.951 57.306 56.287 0.112 0.000 0.989 81 K CB 0.443 32.993 32.500 0.084 0.000 0.935 81 K HN 0.831 nan 8.250 nan 0.000 0.475 82 G N 2.453 111.298 108.800 0.074 0.000 2.194 82 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.236 82 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.236 82 G C -0.105 174.834 174.900 0.065 0.000 0.987 82 G CA 0.303 45.437 45.100 0.057 0.000 0.635 82 G HN 0.776 nan 8.290 nan 0.000 0.520 83 E N 0.605 120.861 120.200 0.094 0.000 2.313 83 E HA 0.496 4.845 4.350 -0.000 0.000 0.276 83 E C -0.070 176.571 176.600 0.069 0.000 1.031 83 E CA -0.557 55.901 56.400 0.097 0.000 0.857 83 E CB 1.087 30.869 29.700 0.137 0.000 1.040 83 E HN 0.143 nan 8.360 nan 0.000 0.408 84 V N 5.614 125.565 119.914 0.061 0.000 2.394 84 V HA 0.406 4.526 4.120 -0.000 0.000 0.282 84 V C -0.127 176.003 176.094 0.062 0.000 1.031 84 V CA -0.424 61.907 62.300 0.052 0.000 0.881 84 V CB 1.068 32.917 31.823 0.043 0.000 0.982 84 V HN 0.603 nan 8.190 nan 0.000 0.451 85 V N 0.962 120.913 119.914 0.061 0.000 3.147 85 V HA 0.692 4.812 4.120 -0.000 0.000 0.306 85 V C -1.163 174.963 176.094 0.052 0.000 1.209 85 V CA -1.036 61.310 62.300 0.076 0.000 1.023 85 V CB 2.356 34.250 31.823 0.117 0.000 1.059 85 V HN 0.610 nan 8.190 nan 0.000 0.435 86 D N 1.685 122.115 120.400 0.051 0.000 2.255 86 D HA 0.804 5.444 4.640 -0.000 0.000 0.249 86 D C 0.145 176.454 176.300 0.015 0.000 1.078 86 D CA 0.556 54.573 54.000 0.028 0.000 0.896 86 D CB 1.839 42.654 40.800 0.024 0.000 1.194 86 D HN 1.198 nan 8.370 nan 0.000 0.429 87 A N 1.256 124.075 122.820 -0.002 0.000 2.532 87 A HA 0.663 4.982 4.320 -0.000 0.000 0.290 87 A C -1.184 176.390 177.584 -0.018 0.000 1.143 87 A CA -0.663 51.363 52.037 -0.017 0.000 0.728 87 A CB 1.485 20.472 19.000 -0.021 0.000 1.317 87 A HN 0.308 nan 8.150 nan 0.000 0.414 88 V N 1.099 121.000 119.914 -0.021 0.000 2.417 88 V HA 0.329 4.449 4.120 -0.000 0.000 0.291 88 V C -0.164 175.931 176.094 0.002 0.000 1.024 88 V CA -0.533 61.760 62.300 -0.012 0.000 0.861 88 V CB 1.525 33.339 31.823 -0.016 0.000 0.985 88 V HN 0.645 nan 8.190 nan 0.000 0.436 89 V N 5.498 125.416 119.914 0.006 0.000 2.479 89 V HA 0.083 4.203 4.120 -0.000 0.000 0.281 89 V C 1.513 177.636 176.094 0.049 0.000 1.031 89 V CA 0.985 63.297 62.300 0.020 0.000 1.038 89 V CB 1.014 32.841 31.823 0.006 0.000 0.981 89 V HN 1.124 nan 8.190 nan 0.000 0.478 90 T N 1.285 115.892 114.554 0.089 0.000 3.040 90 T HA 0.152 4.502 4.350 -0.000 0.000 0.252 90 T C 0.464 175.256 174.700 0.154 0.000 1.064 90 T CA 0.166 62.332 62.100 0.110 0.000 1.110 90 T CB 0.345 69.284 68.868 0.118 0.000 0.921 90 T HN 0.596 nan 8.240 nan 0.000 0.480 91 Q N 0.211 120.128 119.800 0.196 0.000 2.403 91 Q HA 0.499 4.839 4.340 -0.000 0.000 0.267 91 Q C -2.450 173.584 176.000 0.055 0.000 0.991 91 Q CA -0.657 55.269 55.803 0.206 0.000 0.906 91 Q CB 2.547 31.531 28.738 0.410 0.000 1.422 91 Q HN 0.144 nan 8.270 nan 0.000 0.400 92 V N 3.807 123.770 119.914 0.081 0.000 2.347 92 V HA 0.477 4.597 4.120 -0.000 0.000 0.280 92 V C -0.322 175.834 176.094 0.105 0.000 1.021 92 V CA -0.469 61.892 62.300 0.102 0.000 0.847 92 V CB 1.301 33.303 31.823 0.298 0.000 0.990 92 V HN 0.777 nan 8.190 nan 0.000 0.444 93 N N 2.546 121.140 118.700 -0.176 0.000 2.469 93 N HA 0.407 5.147 4.740 -0.000 0.000 0.286 93 N C 1.038 176.075 175.510 -0.789 0.000 1.275 93 N CA -0.817 52.043 53.050 -0.318 0.000 0.790 93 N CB 1.718 40.030 38.487 -0.292 0.000 1.446 93 N HN 0.574 nan 8.380 nan 0.000 0.501 94 K N -0.190 119.593 120.400 -1.029 0.000 2.365 94 K HA 0.039 4.359 4.320 -0.000 0.000 0.199 94 K C 0.829 177.175 176.600 -0.424 0.000 1.045 94 K CA 0.920 56.525 56.287 -1.137 0.000 0.962 94 K CB -0.055 32.060 32.500 -0.641 0.000 0.759 94 K HN 0.186 nan 8.250 nan 0.000 0.469 95 V N 0.812 120.572 119.914 -0.257 0.000 2.667 95 V HA 0.017 4.137 4.120 -0.000 0.000 0.252 95 V C 1.249 177.299 176.094 -0.074 0.000 1.065 95 V CA 1.414 63.679 62.300 -0.058 0.000 1.083 95 V CB -0.251 31.644 31.823 0.121 0.000 0.692 95 V HN 0.769 nan 8.190 nan 0.000 0.468 96 G N -0.996 107.662 108.800 -0.237 0.000 2.334 96 G HA2 0.222 4.181 3.960 -0.000 0.000 0.249 96 G HA3 0.222 4.181 3.960 -0.000 0.000 0.249 96 G C -2.094 172.451 174.900 -0.592 0.000 1.327 96 G CA -0.759 44.086 45.100 -0.426 0.000 0.979 96 G HN -0.070 nan 8.290 nan 0.000 0.471 97 L N 0.762 121.599 121.223 -0.643 0.000 2.322 97 L HA 0.720 5.060 4.340 -0.000 0.000 0.281 97 L C -0.530 176.200 176.870 -0.232 0.000 1.014 97 L CA -0.896 53.643 54.840 -0.500 0.000 0.815 97 L CB 0.945 42.755 42.059 -0.413 0.000 1.247 97 L HN 0.466 nan 8.230 nan 0.000 0.421 98 F N 1.909 121.894 119.950 0.057 0.000 2.415 98 F HA 0.639 5.166 4.527 -0.000 0.000 0.348 98 F C 0.736 176.555 175.800 0.033 0.000 1.119 98 F CA -0.637 57.431 58.000 0.114 0.000 1.069 98 F CB 2.003 41.087 39.000 0.141 0.000 1.124 98 F HN 0.516 nan 8.300 nan 0.000 0.472 99 T N -0.394 114.281 114.554 0.203 0.000 2.838 99 T HA 0.594 4.944 4.350 -0.000 0.000 0.292 99 T C -1.101 173.617 174.700 0.029 0.000 1.113 99 T CA -0.978 61.166 62.100 0.074 0.000 1.008 99 T CB 2.451 71.325 68.868 0.011 0.000 1.259 99 T HN 0.582 nan 8.240 nan 0.000 0.520 100 E N 0.062 120.254 120.200 -0.014 0.000 2.275 100 E HA 0.534 4.884 4.350 -0.000 0.000 0.270 100 E C -1.182 175.357 176.600 -0.102 0.000 0.882 100 E CA -0.705 55.657 56.400 -0.063 0.000 0.758 100 E CB 2.334 32.000 29.700 -0.056 0.000 1.195 100 E HN 0.583 nan 8.360 nan 0.000 0.419 101 I N 3.669 124.136 120.570 -0.171 0.000 2.555 101 I HA 0.327 4.497 4.170 -0.000 0.000 0.275 101 I C 0.785 176.629 176.117 -0.454 0.000 1.082 101 I CA -0.192 60.968 61.300 -0.234 0.000 1.167 101 I CB 0.665 38.565 38.000 -0.166 0.000 1.312 101 I HN 0.860 nan 8.210 nan 0.000 0.493 102 G N 7.015 115.616 108.800 -0.331 0.000 2.543 102 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.286 102 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.286 102 G C -1.577 173.089 174.900 -0.389 0.000 1.153 102 G CA 0.203 45.082 45.100 -0.369 0.000 0.968 102 G HN 0.474 nan 8.290 nan 0.000 0.544 103 P HA 0.256 nan 4.420 nan 0.000 0.262 103 P C 0.448 177.388 177.300 -0.600 0.000 1.304 103 P CA 0.589 63.358 63.100 -0.551 0.000 0.859 103 P CB 0.206 31.500 31.700 -0.677 0.000 1.310 104 M N 0.084 119.358 119.600 -0.543 0.000 2.456 104 M HA 0.420 4.900 4.480 -0.000 0.000 0.324 104 M C -0.944 175.293 176.300 -0.106 0.000 1.124 104 M CA -0.465 54.713 55.300 -0.204 0.000 0.959 104 M CB 2.180 34.734 32.600 -0.075 0.000 1.692 104 M HN -0.345 nan 8.290 nan 0.000 0.444 105 S N 2.826 118.501 115.700 -0.042 0.000 2.562 105 S HA 0.509 4.979 4.470 -0.000 0.000 0.275 105 S C -1.071 173.322 174.600 -0.344 0.000 1.281 105 S CA -0.645 57.482 58.200 -0.121 0.000 1.045 105 S CB 1.028 64.222 63.200 -0.010 0.000 0.962 105 S HN 0.782 nan 8.310 nan 0.000 0.503 106 C N 5.214 124.366 119.300 -0.246 0.000 2.505 106 C HA 0.637 5.097 4.460 -0.000 0.000 0.342 106 C C -0.891 174.067 174.990 -0.052 0.000 1.121 106 C CA -1.014 57.847 59.018 -0.260 0.000 1.306 106 C CB -0.814 26.852 27.740 -0.124 0.000 1.897 106 C HN 0.840 nan 8.230 nan 0.000 0.446 107 F N 6.904 126.734 119.950 -0.200 0.000 2.404 107 F HA 0.761 5.288 4.527 -0.000 0.000 0.345 107 F C -0.363 175.470 175.800 0.055 0.000 1.110 107 F CA -0.992 57.072 58.000 0.106 0.000 1.130 107 F CB 0.753 39.968 39.000 0.357 0.000 1.129 107 F HN 0.538 nan 8.300 nan 0.000 0.500 108 I N 5.704 125.814 120.570 -0.768 0.000 2.405 108 I HA 0.154 4.324 4.170 -0.000 0.000 0.280 108 I C 0.076 175.506 176.117 -1.145 0.000 1.027 108 I CA -0.640 60.220 61.300 -0.734 0.000 1.161 108 I CB 1.211 38.956 38.000 -0.426 0.000 1.300 108 I HN 0.598 nan 8.210 nan 0.000 0.463 109 S N 4.932 120.013 115.700 -1.031 0.000 2.560 109 S HA 0.057 4.527 4.470 -0.000 0.000 0.284 109 S C 1.476 175.797 174.600 -0.465 0.000 1.327 109 S CA -0.051 57.739 58.200 -0.682 0.000 1.055 109 S CB 0.656 63.758 63.200 -0.164 0.000 0.868 109 S HN 0.721 nan 8.310 nan 0.000 0.506 110 R N 2.189 122.417 120.500 -0.452 0.000 2.170 110 R HA -0.127 4.213 4.340 -0.000 0.000 0.242 110 R C 1.322 177.515 176.300 -0.178 0.000 1.145 110 R CA 1.784 57.708 56.100 -0.293 0.000 0.984 110 R CB -0.292 29.875 30.300 -0.221 0.000 0.869 110 R HN 0.780 nan 8.270 nan 0.000 0.455 111 H N -1.303 117.750 119.070 -0.028 0.000 2.524 111 H HA 0.080 4.635 4.556 -0.000 0.000 0.282 111 H C 1.419 176.730 175.328 -0.029 0.000 1.016 111 H CA 1.048 57.091 56.048 -0.008 0.000 1.270 111 H CB 0.329 30.102 29.762 0.018 0.000 1.394 111 H HN 0.162 nan 8.280 nan 0.000 0.568 112 S N 0.149 115.846 115.700 -0.005 0.000 2.524 112 S HA 0.211 4.681 4.470 -0.000 0.000 0.215 112 S C 0.898 175.453 174.600 -0.074 0.000 0.986 112 S CA -0.186 57.990 58.200 -0.039 0.000 0.911 112 S CB 0.677 63.826 63.200 -0.085 0.000 0.805 112 S HN 0.143 nan 8.310 nan 0.000 0.501 113 I N 2.986 123.500 120.570 -0.094 0.000 2.353 113 I HA 0.298 4.468 4.170 -0.000 0.000 0.293 113 I C -2.479 173.628 176.117 -0.017 0.000 0.992 113 I CA -2.615 58.629 61.300 -0.095 0.000 1.268 113 I CB 0.990 38.894 38.000 -0.159 0.000 1.387 113 I HN -0.147 nan 8.210 nan 0.000 0.478 114 P HA -0.077 nan 4.420 nan 0.000 0.269 114 P C 0.636 177.960 177.300 0.039 0.000 1.205 114 P CA 0.209 63.316 63.100 0.012 0.000 0.780 114 P CB 0.511 32.212 31.700 0.002 0.000 0.858 115 S N 0.353 116.074 115.700 0.036 0.000 2.406 115 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 115 S C 1.352 175.978 174.600 0.044 0.000 1.020 115 S CA 0.892 59.120 58.200 0.045 0.000 0.965 115 S CB -0.789 62.432 63.200 0.035 0.000 0.798 115 S HN 0.383 nan 8.310 nan 0.000 0.488 116 E N 1.366 121.585 120.200 0.032 0.000 2.160 116 E HA -0.001 4.349 4.350 -0.000 0.000 0.195 116 E C 0.892 177.516 176.600 0.041 0.000 0.991 116 E CA 0.755 57.170 56.400 0.026 0.000 0.810 116 E CB -0.418 29.290 29.700 0.014 0.000 0.742 116 E HN 0.462 nan 8.360 nan 0.000 0.466 117 M N 0.674 120.316 119.600 0.071 0.000 2.043 117 M HA 0.156 4.636 4.480 -0.000 0.000 0.272 117 M C 0.257 176.616 176.300 0.099 0.000 1.279 117 M CA 0.408 55.780 55.300 0.119 0.000 1.109 117 M CB -0.167 32.566 32.600 0.222 0.000 1.377 117 M HN 0.112 nan 8.290 nan 0.000 0.469 118 E N -0.302 119.936 120.200 0.063 0.000 2.478 118 E HA 0.315 4.665 4.350 -0.000 0.000 0.293 118 E C -1.665 174.766 176.600 -0.281 0.000 1.011 118 E CA -0.716 55.655 56.400 -0.048 0.000 0.834 118 E CB 0.759 30.436 29.700 -0.037 0.000 1.226 118 E HN 0.295 nan 8.360 nan 0.000 0.419 119 F N 2.384 121.974 119.950 -0.600 0.000 2.440 119 F HA 0.434 4.961 4.527 -0.000 0.000 0.323 119 F C -0.142 175.423 175.800 -0.391 0.000 1.192 119 F CA 0.278 57.788 58.000 -0.816 0.000 1.252 119 F CB 1.126 39.769 39.000 -0.597 0.000 1.214 119 F HN 0.647 nan 8.300 nan 0.000 0.578 120 D N 4.716 124.336 120.400 -1.299 0.000 2.351 120 D HA 0.210 4.850 4.640 -0.000 0.000 0.235 120 D C -2.356 173.305 176.300 -1.065 0.000 1.331 120 D CA -1.405 52.066 54.000 -0.881 0.000 0.959 120 D CB 1.264 41.795 40.800 -0.448 0.000 1.432 120 D HN 0.209 nan 8.370 nan 0.000 0.544 121 P HA 0.003 nan 4.420 nan 0.000 0.237 121 P C 0.464 177.607 177.300 -0.261 0.000 1.178 121 P CA 0.325 63.092 63.100 -0.555 0.000 0.766 121 P CB 0.616 32.196 31.700 -0.201 0.000 0.876 122 N N -0.349 118.195 118.700 -0.260 0.000 2.387 122 N HA -0.032 4.708 4.740 -0.000 0.000 0.176 122 N C 0.970 176.404 175.510 -0.127 0.000 1.022 122 N CA 0.307 53.267 53.050 -0.150 0.000 0.883 122 N CB -0.799 37.612 38.487 -0.126 0.000 1.019 122 N HN 0.061 nan 8.380 nan 0.000 0.435 123 S N 0.983 116.589 115.700 -0.157 0.000 2.558 123 S HA -0.123 4.347 4.470 -0.000 0.000 0.297 123 S C 1.709 176.265 174.600 -0.074 0.000 1.283 123 S CA 0.704 58.837 58.200 -0.111 0.000 1.044 123 S CB 0.018 63.143 63.200 -0.125 0.000 0.789 123 S HN 0.498 nan 8.310 nan 0.000 0.500 124 N N 4.558 123.229 118.700 -0.049 0.000 2.058 124 N HA -0.117 4.623 4.740 -0.000 0.000 0.200 124 N C -1.625 173.870 175.510 -0.024 0.000 1.033 124 N CA 1.832 54.864 53.050 -0.030 0.000 0.880 124 N CB -2.264 36.210 38.487 -0.021 0.000 1.069 124 N HN 0.692 nan 8.380 nan 0.000 0.461 125 P HA 0.434 nan 4.420 nan 0.000 0.303 125 P C -2.719 174.569 177.300 -0.020 0.000 1.350 125 P CA -1.635 61.462 63.100 -0.004 0.000 0.880 125 P CB 1.814 33.519 31.700 0.008 0.000 1.018 126 P HA 0.012 nan 4.420 nan 0.000 0.267 126 P C -0.230 177.069 177.300 -0.002 0.000 1.201 126 P CA 0.295 63.367 63.100 -0.047 0.000 0.775 126 P CB 0.295 32.031 31.700 0.060 0.000 0.854 127 C N 0.654 119.906 119.300 -0.080 0.000 3.266 127 C HA 0.635 5.095 4.460 -0.000 0.000 0.369 127 C C -1.863 173.147 174.990 0.033 0.000 1.580 127 C CA -0.724 58.330 59.018 0.060 0.000 1.165 127 C CB 0.282 28.032 27.740 0.016 0.000 1.835 127 C HN 0.425 nan 8.230 nan 0.000 0.433 128 Y N 1.630 121.949 120.300 0.032 0.000 2.462 128 Y HA 0.809 5.359 4.550 -0.000 0.000 0.346 128 Y C 0.033 175.934 175.900 0.002 0.000 0.976 128 Y CA -0.118 58.009 58.100 0.045 0.000 1.044 128 Y CB 1.801 40.289 38.460 0.047 0.000 1.230 128 Y HN 0.968 nan 8.280 nan 0.000 0.455 129 K N -0.606 119.838 120.400 0.074 0.000 2.622 129 K HA 0.417 4.737 4.320 -0.000 0.000 0.273 129 K C -1.414 175.198 176.600 0.020 0.000 0.957 129 K CA -0.996 55.314 56.287 0.038 0.000 0.861 129 K CB 1.022 33.518 32.500 -0.005 0.000 1.405 129 K HN 0.570 nan 8.250 nan 0.000 0.406 130 T N -0.608 113.958 114.554 0.019 0.000 2.898 130 T HA 0.143 4.493 4.350 -0.000 0.000 0.301 130 T C 1.779 176.475 174.700 -0.006 0.000 1.049 130 T CA -0.267 61.839 62.100 0.009 0.000 1.095 130 T CB 0.537 69.409 68.868 0.007 0.000 0.976 130 T HN 0.830 nan 8.240 nan 0.000 0.539 131 M N 0.187 119.781 119.600 -0.010 0.000 2.144 131 M HA -0.131 4.349 4.480 -0.000 0.000 0.260 131 M C 1.627 177.917 176.300 -0.016 0.000 1.067 131 M CA 2.303 57.593 55.300 -0.018 0.000 1.095 131 M CB -1.136 31.455 32.600 -0.015 0.000 1.365 131 M HN 0.660 nan 8.290 nan 0.000 0.406 132 D N 0.733 121.127 120.400 -0.011 0.000 2.170 132 D HA -0.287 4.353 4.640 -0.000 0.000 0.193 132 D C 1.232 177.525 176.300 -0.011 0.000 1.004 132 D CA 2.673 56.667 54.000 -0.010 0.000 0.860 132 D CB -0.001 40.794 40.800 -0.007 0.000 0.931 132 D HN 0.756 nan 8.370 nan 0.000 0.448 133 E N -1.854 118.339 120.200 -0.011 0.000 4.129 133 E HA -0.243 4.107 4.350 -0.000 0.000 0.354 133 E C 0.654 177.250 176.600 -0.007 0.000 0.673 133 E CA 1.100 57.492 56.400 -0.012 0.000 1.347 133 E CB -1.731 27.960 29.700 -0.015 0.000 1.722 133 E HN 0.376 nan 8.360 nan 0.000 0.410 134 D N -0.102 120.295 120.400 -0.005 0.000 2.097 134 D HA -0.008 4.632 4.640 -0.000 0.000 0.195 134 D C 0.714 177.013 176.300 -0.001 0.000 0.989 134 D CA 1.792 55.789 54.000 -0.004 0.000 0.827 134 D CB 0.243 41.039 40.800 -0.006 0.000 0.966 134 D HN 0.474 nan 8.370 nan 0.000 0.456 135 I N 0.328 120.900 120.570 0.003 0.000 2.474 135 I HA 0.371 4.541 4.170 -0.000 0.000 0.294 135 I C -0.952 175.177 176.117 0.020 0.000 1.005 135 I CA -0.974 60.331 61.300 0.010 0.000 1.113 135 I CB 2.515 40.521 38.000 0.010 0.000 1.289 135 I HN -0.302 nan 8.210 nan 0.000 0.436 136 V N 6.869 126.797 119.914 0.022 0.000 2.668 136 V HA 0.458 4.577 4.120 -0.000 0.000 0.304 136 V C -0.411 175.708 176.094 0.041 0.000 1.071 136 V CA -0.377 61.943 62.300 0.034 0.000 0.894 136 V CB 2.340 34.173 31.823 0.017 0.000 1.008 136 V HN 0.485 nan 8.190 nan 0.000 0.425 137 I N 5.601 126.214 120.570 0.072 0.000 2.389 137 I HA 0.620 4.790 4.170 -0.000 0.000 0.288 137 I C -0.181 175.988 176.117 0.086 0.000 0.999 137 I CA -0.332 61.005 61.300 0.061 0.000 1.129 137 I CB 1.775 39.798 38.000 0.039 0.000 1.288 137 I HN 0.798 nan 8.210 nan 0.000 0.444 138 Q N 3.171 123.005 119.800 0.057 0.000 2.615 138 Q HA 0.589 4.929 4.340 -0.000 0.000 0.298 138 Q C -0.547 175.483 176.000 0.049 0.000 1.023 138 Q CA -1.065 54.777 55.803 0.064 0.000 0.768 138 Q CB 0.937 29.704 28.738 0.048 0.000 1.500 138 Q HN 0.518 nan 8.270 nan 0.000 0.441 139 Q N 0.770 120.605 119.800 0.057 0.000 2.368 139 Q HA 0.011 4.350 4.340 -0.000 0.000 0.331 139 Q C 0.314 176.335 176.000 0.035 0.000 1.086 139 Q CA 1.475 57.309 55.803 0.052 0.000 1.031 139 Q CB -0.580 28.193 28.738 0.058 0.000 1.125 139 Q HN 0.952 nan 8.270 nan 0.000 0.389 140 D N -0.164 120.253 120.400 0.029 0.000 2.911 140 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 140 D C -0.660 175.647 176.300 0.011 0.000 1.041 140 D CA 1.472 55.482 54.000 0.018 0.000 1.013 140 D CB -0.625 40.184 40.800 0.015 0.000 1.093 140 D HN 0.828 nan 8.370 nan 0.000 0.431 141 D N 0.793 121.201 120.400 0.013 0.000 2.344 141 D HA 0.277 4.917 4.640 -0.000 0.000 0.244 141 D C 0.313 176.614 176.300 0.001 0.000 1.134 141 D CA 0.297 54.301 54.000 0.007 0.000 0.930 141 D CB 0.560 41.366 40.800 0.010 0.000 1.175 141 D HN 0.267 nan 8.370 nan 0.000 0.437 142 E N 0.872 121.071 120.200 -0.001 0.000 2.166 142 E HA 0.528 4.878 4.350 -0.000 0.000 0.275 142 E C -0.222 176.375 176.600 -0.005 0.000 0.941 142 E CA -0.610 55.787 56.400 -0.004 0.000 0.784 142 E CB 1.781 31.480 29.700 -0.003 0.000 1.115 142 E HN 0.374 nan 8.360 nan 0.000 0.399 143 I N -1.418 119.146 120.570 -0.010 0.000 2.934 143 I HA 0.578 4.747 4.170 -0.000 0.000 0.306 143 I C -0.628 175.485 176.117 -0.006 0.000 1.110 143 I CA -1.289 60.003 61.300 -0.013 0.000 1.019 143 I CB 2.227 40.208 38.000 -0.033 0.000 1.227 143 I HN 0.228 nan 8.210 nan 0.000 0.434 144 R N 3.664 124.164 120.500 0.001 0.000 2.294 144 R HA 0.708 5.047 4.340 -0.000 0.000 0.319 144 R C -1.161 175.140 176.300 0.003 0.000 0.984 144 R CA -0.663 55.445 56.100 0.013 0.000 0.861 144 R CB 1.845 32.163 30.300 0.030 0.000 1.104 144 R HN 0.694 nan 8.270 nan 0.000 0.451 145 L N -0.492 120.734 121.223 0.005 0.000 2.359 145 L HA 0.659 4.999 4.340 -0.000 0.000 0.256 145 L C -0.884 175.993 176.870 0.012 0.000 1.026 145 L CA -0.919 53.918 54.840 -0.005 0.000 0.828 145 L CB 1.528 43.570 42.059 -0.028 0.000 1.406 145 L HN 0.327 nan 8.230 nan 0.000 0.413 146 K N 1.401 121.806 120.400 0.009 0.000 2.274 146 K HA 0.603 4.923 4.320 -0.000 0.000 0.262 146 K C -1.061 175.551 176.600 0.020 0.000 0.961 146 K CA -0.604 55.697 56.287 0.023 0.000 0.833 146 K CB 1.155 33.671 32.500 0.025 0.000 1.102 146 K HN 0.773 nan 8.250 nan 0.000 0.436 147 I N 5.255 125.844 120.570 0.033 0.000 2.505 147 I HA -0.048 4.122 4.170 -0.000 0.000 0.287 147 I C 0.859 177.002 176.117 0.043 0.000 1.104 147 I CA -0.167 61.153 61.300 0.033 0.000 1.387 147 I CB 1.166 39.190 38.000 0.040 0.000 1.404 147 I HN 0.539 nan 8.210 nan 0.000 0.528 148 V N 5.680 125.620 119.914 0.042 0.000 3.431 148 V HA 0.298 4.418 4.120 -0.000 0.000 0.253 148 V C 0.879 177.014 176.094 0.069 0.000 1.184 148 V CA 0.574 62.906 62.300 0.052 0.000 1.104 148 V CB 0.302 32.153 31.823 0.047 0.000 0.799 148 V HN 0.904 nan 8.190 nan 0.000 0.462 149 G N -0.274 108.575 108.800 0.082 0.000 2.677 149 G HA2 0.593 4.552 3.960 -0.000 0.000 0.291 149 G HA3 0.593 4.552 3.960 -0.000 0.000 0.291 149 G C -0.989 173.978 174.900 0.111 0.000 1.435 149 G CA 0.189 45.349 45.100 0.100 0.000 0.826 149 G HN 0.114 nan 8.290 nan 0.000 0.491 150 T N -1.652 112.971 114.554 0.115 0.000 2.909 150 T HA 0.768 5.118 4.350 -0.000 0.000 0.299 150 T C -0.928 173.855 174.700 0.139 0.000 1.073 150 T CA -0.942 61.233 62.100 0.126 0.000 0.999 150 T CB 2.607 71.522 68.868 0.078 0.000 1.098 150 T HN 0.683 nan 8.240 nan 0.000 0.477 151 R N 2.407 123.017 120.500 0.183 0.000 2.500 151 R HA 0.558 4.897 4.340 -0.000 0.000 0.299 151 R C -1.554 174.810 176.300 0.106 0.000 1.038 151 R CA -0.554 55.626 56.100 0.132 0.000 0.903 151 R CB 1.679 32.060 30.300 0.135 0.000 1.177 151 R HN 0.699 nan 8.270 nan 0.000 0.455 152 V N 5.327 125.269 119.914 0.046 0.000 2.539 152 V HA 0.514 4.634 4.120 -0.000 0.000 0.292 152 V C -0.422 175.668 176.094 -0.007 0.000 1.045 152 V CA -0.105 62.200 62.300 0.009 0.000 0.945 152 V CB 1.536 33.346 31.823 -0.020 0.000 0.993 152 V HN 0.966 nan 8.190 nan 0.000 0.464 153 D N 4.196 124.584 120.400 -0.021 0.000 2.989 153 D HA 0.388 5.028 4.640 -0.000 0.000 0.284 153 D C 1.094 177.375 176.300 -0.033 0.000 1.212 153 D CA 0.105 54.090 54.000 -0.025 0.000 1.055 153 D CB 1.053 41.838 40.800 -0.025 0.000 1.351 153 D HN 0.532 nan 8.370 nan 0.000 0.611 154 K N 0.318 120.702 120.400 -0.027 0.000 1.998 154 K HA -0.246 4.073 4.320 -0.000 0.000 0.228 154 K C 1.280 177.860 176.600 -0.034 0.000 1.053 154 K CA 2.553 58.825 56.287 -0.024 0.000 0.988 154 K CB -1.338 31.151 32.500 -0.018 0.000 0.735 154 K HN 0.636 nan 8.250 nan 0.000 0.448 155 N N 0.743 119.418 118.700 -0.042 0.000 2.733 155 N HA 0.342 5.081 4.740 -0.000 0.000 0.271 155 N C -2.019 173.428 175.510 -0.105 0.000 1.720 155 N CA -0.090 52.920 53.050 -0.066 0.000 0.803 155 N CB 0.816 39.284 38.487 -0.032 0.000 1.208 155 N HN 0.564 nan 8.380 nan 0.000 0.498 156 D N 0.067 120.371 120.400 -0.160 0.000 2.884 156 D HA 0.308 4.948 4.640 -0.000 0.000 0.255 156 D C -1.685 174.521 176.300 -0.156 0.000 1.142 156 D CA -0.381 53.501 54.000 -0.197 0.000 0.726 156 D CB 1.009 41.805 40.800 -0.008 0.000 1.436 156 D HN 0.128 nan 8.370 nan 0.000 0.441 157 I N 2.729 123.217 120.570 -0.138 0.000 2.447 157 I HA 0.453 4.622 4.170 -0.000 0.000 0.287 157 I C -0.964 175.318 176.117 0.275 0.000 1.023 157 I CA -0.942 60.392 61.300 0.056 0.000 1.083 157 I CB 1.531 39.539 38.000 0.012 0.000 1.245 157 I HN 0.293 nan 8.210 nan 0.000 0.434 158 F N 6.262 126.267 119.950 0.093 0.000 2.450 158 F HA 0.822 5.349 4.527 -0.000 0.000 0.332 158 F C -0.158 175.708 175.800 0.110 0.000 1.093 158 F CA -0.294 57.770 58.000 0.106 0.000 1.003 158 F CB 1.356 40.391 39.000 0.058 0.000 1.151 158 F HN 0.465 nan 8.300 nan 0.000 0.474 159 A N 6.123 128.689 122.820 -0.424 0.000 2.423 159 A HA 0.835 5.155 4.320 -0.000 0.000 0.304 159 A C -1.288 176.138 177.584 -0.262 0.000 1.104 159 A CA -0.781 51.152 52.037 -0.174 0.000 0.757 159 A CB 1.337 20.287 19.000 -0.083 0.000 1.313 159 A HN 0.855 nan 8.150 nan 0.000 0.423 160 I N -0.986 119.595 120.570 0.019 0.000 2.498 160 I HA 0.865 5.035 4.170 -0.000 0.000 0.290 160 I C 0.020 176.159 176.117 0.037 0.000 1.032 160 I CA -0.737 60.627 61.300 0.108 0.000 1.073 160 I CB 2.069 40.238 38.000 0.281 0.000 1.251 160 I HN 0.713 nan 8.210 nan 0.000 0.426 161 G N 2.565 111.352 108.800 -0.021 0.000 2.714 161 G HA2 0.652 4.612 3.960 -0.000 0.000 0.292 161 G HA3 0.652 4.612 3.960 -0.000 0.000 0.292 161 G C -1.657 173.202 174.900 -0.069 0.000 1.308 161 G CA -0.708 44.371 45.100 -0.035 0.000 0.964 161 G HN 0.721 nan 8.290 nan 0.000 0.484 162 S N -1.385 114.288 115.700 -0.046 0.000 2.600 162 S HA 0.607 5.077 4.470 -0.000 0.000 0.300 162 S C -0.469 174.100 174.600 -0.052 0.000 1.087 162 S CA -0.564 57.604 58.200 -0.053 0.000 0.965 162 S CB 1.596 64.785 63.200 -0.018 0.000 1.089 162 S HN 0.288 nan 8.310 nan 0.000 0.496 163 L N 3.323 124.510 121.223 -0.061 0.000 3.016 163 L HA 0.386 4.726 4.340 -0.000 0.000 0.267 163 L C 1.451 178.304 176.870 -0.030 0.000 1.182 163 L CA 0.180 54.989 54.840 -0.051 0.000 0.997 163 L CB 0.167 42.177 42.059 -0.083 0.000 1.354 163 L HN 0.629 nan 8.230 nan 0.000 0.569 164 M N -0.868 118.721 119.600 -0.019 0.000 2.064 164 M HA -0.045 4.435 4.480 -0.000 0.000 0.260 164 M C 0.471 176.772 176.300 0.002 0.000 1.073 164 M CA 1.000 56.296 55.300 -0.007 0.000 1.124 164 M CB -0.923 31.678 32.600 0.002 0.000 1.326 164 M HN 0.108 nan 8.290 nan 0.000 0.410 165 D N 1.871 122.280 120.400 0.014 0.000 2.429 165 D HA -0.042 4.598 4.640 -0.000 0.000 0.233 165 D C -0.084 176.238 176.300 0.037 0.000 1.202 165 D CA 0.629 54.648 54.000 0.032 0.000 0.879 165 D CB 0.346 41.173 40.800 0.046 0.000 1.212 165 D HN 0.114 nan 8.370 nan 0.000 0.465 166 D N 0.434 120.871 120.400 0.062 0.000 2.414 166 D HA 0.015 4.655 4.640 -0.000 0.000 0.242 166 D C 0.231 176.638 176.300 0.179 0.000 1.129 166 D CA 0.330 54.355 54.000 0.043 0.000 0.885 166 D CB 0.374 41.223 40.800 0.081 0.000 1.198 166 D HN 0.481 nan 8.370 nan 0.000 0.437 167 Y N -1.542 118.757 120.300 -0.000 0.000 4.569 167 Y HA -0.276 4.274 4.550 -0.000 0.000 0.237 167 Y C 0.382 176.281 175.900 -0.002 0.000 1.090 167 Y CA 0.072 58.172 58.100 -0.000 0.000 2.052 167 Y CB -1.701 36.760 38.460 0.002 0.000 1.621 167 Y HN 0.321 nan 8.280 nan 0.000 0.682 168 L N -1.051 120.220 121.223 0.081 0.000 2.585 168 L HA 0.867 5.207 4.340 -0.000 0.000 0.260 168 L C 1.356 178.234 176.870 0.015 0.000 1.085 168 L CA -0.246 54.623 54.840 0.049 0.000 0.913 168 L CB 0.917 42.993 42.059 0.027 0.000 1.638 168 L HN 0.279 nan 8.230 nan 0.000 0.531 169 G N -0.166 108.633 108.800 -0.003 0.000 2.508 169 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.220 169 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.220 169 G C -1.109 173.785 174.900 -0.009 0.000 1.287 169 G CA -0.342 44.747 45.100 -0.018 0.000 0.916 169 G HN 0.474 nan 8.290 nan 0.000 0.574 170 L N 0.206 121.423 121.223 -0.010 0.000 2.456 170 L HA 0.611 4.951 4.340 -0.000 0.000 0.272 170 L C 0.792 177.666 176.870 0.006 0.000 1.189 170 L CA 0.230 55.068 54.840 -0.003 0.000 0.846 170 L CB 1.111 43.169 42.059 -0.001 0.000 1.111 170 L HN 0.857 nan 8.230 nan 0.000 0.475 171 V N 0.000 119.918 119.914 0.007 0.000 2.409 171 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 171 V CA 0.000 62.307 62.300 0.012 0.000 1.235 171 V CB 0.000 31.831 31.823 0.014 0.000 1.184 171 V HN 0.000 nan 8.190 nan 0.000 0.556