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 1nfq_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGRLTGKVAL VSGGARGMGA SHVRAMVAEG AKVVFGDILD EEGKAMAAEL DATA SEQUENCE ADAARYVHLD VTQPAQWKAA VDTAVTAFGG LHVLVNNAGI LNIGTIEDYA DATA SEQUENCE LTEWQRILDV NLTGVFLGIR AVVKPMKEAG RGSIINISSI EGLAGTVACH DATA SEQUENCE GYTATKFAVR GLTKSTALEL GPSGIRVNSI HPGLVKTPMT DWVPEDIFQT DATA SEQUENCE ALGRAAEPVE VSNLVVYLAS DESSYSTGAE FVVDGGTVAG LAHN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.595 174.600 -0.008 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 G N 2.510 111.302 108.800 -0.012 0.000 2.141 3 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.164 3 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.164 3 G C 0.529 175.416 174.900 -0.021 0.000 1.009 3 G CA -0.016 45.074 45.100 -0.017 0.000 0.677 3 G HN 0.714 nan 8.290 nan 0.000 0.508 4 R N -0.611 119.877 120.500 -0.018 0.000 2.275 4 R HA 0.339 4.679 4.340 -0.002 0.000 0.199 4 R C 1.653 177.931 176.300 -0.036 0.000 0.989 4 R CA 0.799 56.887 56.100 -0.021 0.000 1.016 4 R CB 0.014 30.309 30.300 -0.008 0.000 0.918 4 R HN 0.480 nan 8.270 nan 0.000 0.473 5 L N -0.044 121.156 121.223 -0.039 0.000 3.122 5 L HA 0.203 4.542 4.340 -0.002 0.000 0.274 5 L C -0.142 176.695 176.870 -0.055 0.000 1.222 5 L CA -0.289 54.521 54.840 -0.051 0.000 1.028 5 L CB 1.136 43.168 42.059 -0.045 0.000 1.386 5 L HN -0.093 nan 8.230 nan 0.000 0.578 6 T N 1.105 115.630 114.554 -0.049 0.000 2.831 6 T HA 0.240 4.589 4.350 -0.002 0.000 0.291 6 T C 1.232 175.895 174.700 -0.062 0.000 0.981 6 T CA 1.458 63.530 62.100 -0.048 0.000 1.174 6 T CB 0.711 69.557 68.868 -0.036 0.000 0.929 6 T HN 0.663 nan 8.240 nan 0.000 0.532 7 G N 3.002 111.767 108.800 -0.058 0.000 2.195 7 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.246 7 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.246 7 G C 0.134 174.973 174.900 -0.102 0.000 0.984 7 G CA -0.367 44.692 45.100 -0.068 0.000 0.633 7 G HN 0.572 nan 8.290 nan 0.000 0.525 8 K N 0.557 120.912 120.400 -0.075 0.000 2.130 8 K HA 0.674 4.993 4.320 -0.002 0.000 0.268 8 K C -0.081 176.600 176.600 0.135 0.000 0.983 8 K CA -0.516 55.776 56.287 0.007 0.000 0.893 8 K CB 2.361 34.845 32.500 -0.027 0.000 1.066 8 K HN 0.151 nan 8.250 nan 0.000 0.450 9 V N 1.733 121.877 119.914 0.383 0.000 2.448 9 V HA 0.586 4.705 4.120 -0.002 0.000 0.295 9 V C -0.231 175.906 176.094 0.072 0.000 1.025 9 V CA -0.945 61.418 62.300 0.105 0.000 0.859 9 V CB 1.493 33.358 31.823 0.069 0.000 0.988 9 V HN 0.868 nan 8.190 nan 0.000 0.431 10 A N 4.652 127.493 122.820 0.035 0.000 2.374 10 A HA 0.938 5.257 4.320 -0.002 0.000 0.317 10 A C -1.381 176.259 177.584 0.094 0.000 1.094 10 A CA -0.627 51.444 52.037 0.057 0.000 0.765 10 A CB 1.701 20.726 19.000 0.043 0.000 1.268 10 A HN 0.818 nan 8.150 nan 0.000 0.438 11 L N 2.394 123.681 121.223 0.108 0.000 2.325 11 L HA 0.714 5.053 4.340 -0.002 0.000 0.281 11 L C -1.253 175.715 176.870 0.163 0.000 1.004 11 L CA -0.349 54.577 54.840 0.145 0.000 0.823 11 L CB 1.639 43.792 42.059 0.157 0.000 1.236 11 L HN 0.394 nan 8.230 nan 0.000 0.415 12 V N 4.124 124.149 119.914 0.184 0.000 2.444 12 V HA 0.577 4.696 4.120 -0.002 0.000 0.294 12 V C 0.053 176.253 176.094 0.176 0.000 1.022 12 V CA -0.453 61.962 62.300 0.192 0.000 0.850 12 V CB 1.736 33.680 31.823 0.201 0.000 0.992 12 V HN 0.907 nan 8.190 nan 0.000 0.426 13 S N 2.929 118.726 115.700 0.162 0.000 2.586 13 S HA 0.627 5.096 4.470 -0.002 0.000 0.274 13 S C 0.949 175.617 174.600 0.113 0.000 1.281 13 S CA 0.232 58.478 58.200 0.077 0.000 1.035 13 S CB 1.360 64.631 63.200 0.118 0.000 0.962 13 S HN 2.288 nan 8.310 nan 0.000 0.512 14 G N 1.564 110.416 108.800 0.086 0.000 2.295 14 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.287 14 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.287 14 G C 0.629 175.614 174.900 0.141 0.000 1.055 14 G CA -0.029 45.138 45.100 0.112 0.000 0.922 14 G HN 1.558 nan 8.290 nan 0.000 0.503 15 G N -1.032 107.903 108.800 0.225 0.000 3.233 15 G HA2 0.506 4.465 3.960 -0.002 0.000 0.227 15 G HA3 0.506 4.465 3.960 -0.002 0.000 0.227 15 G C 1.409 176.438 174.900 0.215 0.000 1.175 15 G CA 1.278 46.505 45.100 0.211 0.000 0.781 15 G HN 1.336 nan 8.290 nan 0.000 0.542 16 A N 0.574 123.551 122.820 0.261 0.000 2.067 16 A HA 0.389 4.708 4.320 -0.002 0.000 0.217 16 A C 1.490 179.108 177.584 0.056 0.000 1.156 16 A CA 0.969 53.123 52.037 0.195 0.000 0.683 16 A CB -0.032 19.069 19.000 0.168 0.000 0.808 16 A HN 0.560 nan 8.150 nan 0.000 0.455 17 R N -4.568 115.952 120.500 0.032 0.000 2.829 17 R HA 0.529 4.868 4.340 -0.002 0.000 0.267 17 R C 0.636 176.919 176.300 -0.028 0.000 1.051 17 R CA -0.299 55.798 56.100 -0.006 0.000 0.927 17 R CB -0.352 29.955 30.300 0.011 0.000 1.292 17 R HN 1.119 nan 8.270 nan 0.000 0.445 18 G N 0.746 109.524 108.800 -0.036 0.000 2.582 18 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.288 18 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.288 18 G C 0.686 175.512 174.900 -0.124 0.000 1.247 18 G CA 0.642 45.712 45.100 -0.051 0.000 0.972 18 G HN 0.641 nan 8.290 nan 0.000 0.557 19 M N 0.786 120.291 119.600 -0.159 0.000 2.159 19 M HA -0.056 4.423 4.480 -0.002 0.000 0.263 19 M C 2.877 178.758 176.300 -0.699 0.000 1.063 19 M CA 2.309 57.383 55.300 -0.378 0.000 1.110 19 M CB -0.819 31.628 32.600 -0.256 0.000 1.374 19 M HN 0.749 nan 8.290 nan 0.000 0.411 20 G N 0.054 108.651 108.800 -0.339 0.000 2.446 20 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.217 20 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.217 20 G C 1.585 176.378 174.900 -0.180 0.000 1.168 20 G CA 1.125 46.113 45.100 -0.186 0.000 0.771 20 G HN 0.552 nan 8.290 nan 0.000 0.551 21 A N 0.450 123.170 122.820 -0.167 0.000 1.902 21 A HA -0.032 4.287 4.320 -0.002 0.000 0.217 21 A C 2.651 180.127 177.584 -0.179 0.000 1.181 21 A CA 2.378 54.306 52.037 -0.181 0.000 0.623 21 A CB -0.899 18.022 19.000 -0.132 0.000 0.818 21 A HN 0.453 nan 8.150 nan 0.000 0.443 22 S N -1.177 114.407 115.700 -0.193 0.000 2.383 22 S HA -0.218 4.251 4.470 -0.002 0.000 0.229 22 S C 2.032 176.612 174.600 -0.032 0.000 1.030 22 S CA 1.637 59.760 58.200 -0.128 0.000 1.002 22 S CB -0.575 62.543 63.200 -0.137 0.000 0.829 22 S HN 0.714 nan 8.310 nan 0.000 0.467 23 H N 0.672 119.718 119.070 -0.041 0.000 2.357 23 H HA 0.038 4.593 4.556 -0.002 0.000 0.301 23 H C 2.354 177.647 175.328 -0.058 0.000 1.082 23 H CA 1.439 57.466 56.048 -0.034 0.000 1.342 23 H CB -1.061 28.694 29.762 -0.012 0.000 1.389 23 H HN 0.284 nan 8.280 nan 0.000 0.511 24 V N 1.242 121.162 119.914 0.010 0.000 2.255 24 V HA -0.270 3.849 4.120 -0.002 0.000 0.247 24 V C 2.581 178.620 176.094 -0.091 0.000 1.051 24 V CA 1.942 64.184 62.300 -0.096 0.000 1.018 24 V CB -0.398 31.214 31.823 -0.351 0.000 0.641 24 V HN 0.322 nan 8.190 nan 0.000 0.445 25 R N -0.024 120.416 120.500 -0.101 0.000 2.081 25 R HA -0.129 4.210 4.340 -0.002 0.000 0.235 25 R C 2.436 178.717 176.300 -0.030 0.000 1.131 25 R CA 1.515 57.572 56.100 -0.070 0.000 0.960 25 R CB -0.630 29.629 30.300 -0.069 0.000 0.856 25 R HN 0.548 nan 8.270 nan 0.000 0.436 26 A N 0.855 123.672 122.820 -0.004 0.000 1.902 26 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 26 A C 2.146 179.730 177.584 -0.000 0.000 1.181 26 A CA 1.329 53.372 52.037 0.011 0.000 0.623 26 A CB -0.364 18.662 19.000 0.043 0.000 0.818 26 A HN 0.193 nan 8.150 nan 0.000 0.443 27 M N -0.905 118.694 119.600 -0.002 0.000 2.254 27 M HA -0.085 4.394 4.480 -0.002 0.000 0.265 27 M C 2.048 178.331 176.300 -0.028 0.000 1.066 27 M CA 0.986 56.278 55.300 -0.015 0.000 1.123 27 M CB -0.278 32.316 32.600 -0.011 0.000 1.388 27 M HN 0.255 nan 8.290 nan 0.000 0.425 28 V N 0.421 120.316 119.914 -0.032 0.000 2.358 28 V HA -0.204 3.915 4.120 -0.002 0.000 0.246 28 V C 2.572 178.649 176.094 -0.028 0.000 1.047 28 V CA 1.922 64.199 62.300 -0.037 0.000 1.035 28 V CB -1.016 30.785 31.823 -0.035 0.000 0.658 28 V HN 0.505 nan 8.190 nan 0.000 0.452 29 A N -0.789 122.018 122.820 -0.021 0.000 2.070 29 A HA -0.154 4.166 4.320 -0.002 0.000 0.220 29 A C 1.920 179.495 177.584 -0.015 0.000 1.159 29 A CA 1.310 53.338 52.037 -0.015 0.000 0.656 29 A CB -0.250 18.743 19.000 -0.011 0.000 0.800 29 A HN 0.503 nan 8.150 nan 0.000 0.453 30 E N -1.311 118.878 120.200 -0.018 0.000 2.444 30 E HA 0.250 4.599 4.350 -0.002 0.000 0.191 30 E C 1.039 177.623 176.600 -0.026 0.000 1.041 30 E CA 0.547 56.936 56.400 -0.018 0.000 0.883 30 E CB -0.026 29.664 29.700 -0.017 0.000 1.024 30 E HN 0.737 nan 8.360 nan 0.000 0.470 31 G N 0.917 109.699 108.800 -0.031 0.000 2.157 31 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.239 31 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.239 31 G C 0.461 175.327 174.900 -0.056 0.000 0.982 31 G CA 0.154 45.231 45.100 -0.038 0.000 0.650 31 G HN 0.479 nan 8.290 nan 0.000 0.527 32 A N -0.204 122.578 122.820 -0.063 0.000 2.279 32 A HA 0.764 5.083 4.320 -0.002 0.000 0.303 32 A C 0.271 177.762 177.584 -0.155 0.000 1.108 32 A CA -0.360 51.625 52.037 -0.087 0.000 0.830 32 A CB 0.783 19.747 19.000 -0.059 0.000 1.106 32 A HN 0.129 nan 8.150 nan 0.000 0.493 33 K N 0.948 121.190 120.400 -0.263 0.000 2.213 33 K HA 0.542 4.861 4.320 -0.002 0.000 0.270 33 K C -1.138 175.215 176.600 -0.411 0.000 1.002 33 K CA -0.310 55.630 56.287 -0.579 0.000 0.868 33 K CB 1.493 33.292 32.500 -1.168 0.000 1.093 33 K HN 0.367 nan 8.250 nan 0.000 0.454 34 V N 2.804 122.577 119.914 -0.236 0.000 2.540 34 V HA 0.370 4.489 4.120 -0.002 0.000 0.302 34 V C -0.291 175.969 176.094 0.276 0.000 1.035 34 V CA -1.085 61.239 62.300 0.041 0.000 0.873 34 V CB 2.134 34.008 31.823 0.085 0.000 0.992 34 V HN 0.367 nan 8.190 nan 0.000 0.428 35 V N 5.933 126.022 119.914 0.292 0.000 2.347 35 V HA 0.555 4.674 4.120 -0.002 0.000 0.280 35 V C -0.478 175.778 176.094 0.270 0.000 1.021 35 V CA -0.428 62.039 62.300 0.279 0.000 0.847 35 V CB 0.966 32.904 31.823 0.192 0.000 0.990 35 V HN 0.775 nan 8.190 nan 0.000 0.444 36 F N 2.527 122.524 119.950 0.079 0.000 2.520 36 F HA 0.990 5.516 4.527 -0.001 0.000 0.322 36 F C 0.302 176.090 175.800 -0.021 0.000 1.103 36 F CA -0.770 57.269 58.000 0.065 0.000 0.926 36 F CB 1.855 40.932 39.000 0.128 0.000 1.154 36 F HN 0.554 nan 8.300 nan 0.000 0.453 37 G N 1.279 110.048 108.800 -0.052 0.000 2.498 37 G HA2 0.583 4.542 3.960 -0.002 0.000 0.312 37 G HA3 0.583 4.542 3.960 -0.002 0.000 0.312 37 G C -2.173 172.710 174.900 -0.028 0.000 1.230 37 G CA -0.474 44.456 45.100 -0.283 0.000 0.968 37 G HN 0.830 nan 8.290 nan 0.000 0.481 38 D N -1.041 119.355 120.400 -0.006 0.000 2.879 38 D HA 0.109 4.748 4.640 -0.002 0.000 0.346 38 D C 0.468 176.880 176.300 0.187 0.000 1.390 38 D CA -0.331 53.754 54.000 0.140 0.000 0.838 38 D CB 1.337 42.326 40.800 0.313 0.000 1.416 38 D HN 0.453 nan 8.370 nan 0.000 0.493 39 I N -0.940 119.758 120.570 0.214 0.000 4.154 39 I HA 0.360 4.529 4.170 -0.002 0.000 0.334 39 I C 0.112 176.358 176.117 0.214 0.000 1.371 39 I CA -0.149 61.329 61.300 0.298 0.000 1.110 39 I CB 0.424 38.541 38.000 0.194 0.000 1.085 39 I HN -0.016 nan 8.210 nan 0.000 0.398 40 L N 2.903 124.236 121.223 0.183 0.000 2.449 40 L HA 0.293 4.632 4.340 -0.002 0.000 0.255 40 L C 0.517 177.413 176.870 0.044 0.000 1.167 40 L CA -0.310 54.582 54.840 0.087 0.000 1.090 40 L CB 0.133 42.228 42.059 0.060 0.000 1.385 40 L HN 0.089 nan 8.230 nan 0.000 0.411 41 D N 1.128 121.563 120.400 0.059 0.000 2.149 41 D HA -0.199 4.440 4.640 -0.002 0.000 0.198 41 D C 1.632 177.835 176.300 -0.161 0.000 0.990 41 D CA 1.460 55.462 54.000 0.003 0.000 0.839 41 D CB 0.321 41.139 40.800 0.031 0.000 0.948 41 D HN 0.498 nan 8.370 nan 0.000 0.460 42 E N 1.271 121.412 120.200 -0.098 0.000 2.023 42 E HA -0.177 4.172 4.350 -0.002 0.000 0.196 42 E C 2.093 178.615 176.600 -0.130 0.000 1.003 42 E CA 1.085 57.428 56.400 -0.094 0.000 0.809 42 E CB -0.460 29.208 29.700 -0.055 0.000 0.755 42 E HN 0.308 nan 8.360 nan 0.000 0.449 43 E N 0.269 120.400 120.200 -0.115 0.000 2.110 43 E HA -0.081 4.268 4.350 -0.002 0.000 0.193 43 E C 2.136 178.630 176.600 -0.176 0.000 0.988 43 E CA 1.256 57.595 56.400 -0.102 0.000 0.804 43 E CB -0.588 29.082 29.700 -0.050 0.000 0.745 43 E HN 0.377 nan 8.360 nan 0.000 0.458 44 G N 1.135 109.692 108.800 -0.404 0.000 2.433 44 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.216 44 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.216 44 G C 1.386 175.848 174.900 -0.729 0.000 1.186 44 G CA 0.783 45.356 45.100 -0.878 0.000 0.779 44 G HN 0.141 nan 8.290 nan 0.000 0.543 45 K N 0.586 120.612 120.400 -0.625 0.000 2.148 45 K HA 0.084 4.403 4.320 -0.002 0.000 0.204 45 K C 2.929 179.481 176.600 -0.079 0.000 1.050 45 K CA 0.736 56.890 56.287 -0.222 0.000 0.942 45 K CB -0.158 32.274 32.500 -0.113 0.000 0.724 45 K HN 0.279 nan 8.250 nan 0.000 0.446 46 A N 2.291 125.057 122.820 -0.091 0.000 1.851 46 A HA -0.212 4.107 4.320 -0.002 0.000 0.216 46 A C 2.206 179.795 177.584 0.008 0.000 1.195 46 A CA 2.036 54.053 52.037 -0.034 0.000 0.622 46 A CB -0.615 18.360 19.000 -0.042 0.000 0.831 46 A HN 0.452 nan 8.150 nan 0.000 0.444 47 M N -1.528 118.088 119.600 0.027 0.000 2.562 47 M HA 0.288 4.767 4.480 -0.002 0.000 0.257 47 M C 1.829 178.220 176.300 0.152 0.000 1.099 47 M CA 1.297 56.629 55.300 0.053 0.000 1.099 47 M CB -0.248 32.347 32.600 -0.007 0.000 1.427 47 M HN 0.228 nan 8.290 nan 0.000 0.489 48 A N 0.974 123.948 122.820 0.258 0.000 2.066 48 A HA 0.255 4.574 4.320 -0.002 0.000 0.218 48 A C 2.399 180.089 177.584 0.178 0.000 1.157 48 A CA 1.407 53.649 52.037 0.341 0.000 0.670 48 A CB -0.671 18.492 19.000 0.273 0.000 0.804 48 A HN 0.672 nan 8.150 nan 0.000 0.453 49 A N 0.941 123.825 122.820 0.106 0.000 1.898 49 A HA -0.096 4.223 4.320 -0.002 0.000 0.214 49 A C 1.902 179.521 177.584 0.059 0.000 1.183 49 A CA 1.397 53.475 52.037 0.068 0.000 0.622 49 A CB -0.502 18.522 19.000 0.040 0.000 0.824 49 A HN 0.734 nan 8.150 nan 0.000 0.444 50 E N -0.012 120.217 120.200 0.049 0.000 2.418 50 E HA 0.012 4.361 4.350 -0.002 0.000 0.197 50 E C 1.367 177.989 176.600 0.036 0.000 1.026 50 E CA 0.650 57.070 56.400 0.032 0.000 0.862 50 E CB -0.251 29.458 29.700 0.014 0.000 0.799 50 E HN 0.582 nan 8.360 nan 0.000 0.518 51 L N -0.002 121.256 121.223 0.058 0.000 2.554 51 L HA 0.299 4.638 4.340 -0.002 0.000 0.225 51 L C 1.386 178.303 176.870 0.078 0.000 1.104 51 L CA 0.187 55.062 54.840 0.059 0.000 0.866 51 L CB -0.334 41.771 42.059 0.076 0.000 1.047 51 L HN 0.335 nan 8.230 nan 0.000 0.468 52 A N 1.173 124.047 122.820 0.089 0.000 5.255 52 A HA -0.323 3.996 4.320 -0.002 0.000 0.295 52 A C 0.714 178.373 177.584 0.124 0.000 2.040 52 A CA 1.528 53.619 52.037 0.090 0.000 0.716 52 A CB -1.565 17.475 19.000 0.066 0.000 1.229 52 A HN 0.347 nan 8.150 nan 0.000 0.358 53 D N 0.525 120.998 120.400 0.121 0.000 2.427 53 D HA 0.557 5.196 4.640 -0.002 0.000 0.224 53 D C 1.150 177.591 176.300 0.235 0.000 1.157 53 D CA 0.949 55.053 54.000 0.174 0.000 0.828 53 D CB 0.069 40.953 40.800 0.140 0.000 0.974 53 D HN 0.855 nan 8.370 nan 0.000 0.498 54 A N -0.257 122.662 122.820 0.165 0.000 2.140 54 A HA 0.567 4.886 4.320 -0.002 0.000 0.209 54 A C 1.059 178.687 177.584 0.073 0.000 1.181 54 A CA 0.294 52.369 52.037 0.063 0.000 0.824 54 A CB 0.561 19.571 19.000 0.017 0.000 0.879 54 A HN 0.165 nan 8.150 nan 0.000 0.480 55 A N 0.328 123.294 122.820 0.244 0.000 2.371 55 A HA 0.745 5.064 4.320 -0.002 0.000 0.311 55 A C -0.648 177.192 177.584 0.427 0.000 1.068 55 A CA -0.694 51.566 52.037 0.370 0.000 0.744 55 A CB 1.054 20.276 19.000 0.369 0.000 1.239 55 A HN 0.151 nan 8.150 nan 0.000 0.435 56 R N 1.154 121.901 120.500 0.411 0.000 2.534 56 R HA 0.342 4.681 4.340 -0.002 0.000 0.301 56 R C -1.803 174.423 176.300 -0.124 0.000 0.961 56 R CA -0.439 55.761 56.100 0.168 0.000 0.871 56 R CB 1.794 32.155 30.300 0.101 0.000 1.170 56 R HN 0.780 nan 8.270 nan 0.000 0.446 57 Y N 2.766 122.823 120.300 -0.405 0.000 2.361 57 Y HA 0.498 5.047 4.550 -0.002 0.000 0.332 57 Y C -0.401 175.267 175.900 -0.386 0.000 1.101 57 Y CA -0.641 56.987 58.100 -0.786 0.000 1.137 57 Y CB 1.247 39.297 38.460 -0.683 0.000 1.207 57 Y HN 0.344 nan 8.280 nan 0.000 0.463 58 V N 3.115 122.219 119.914 -1.350 0.000 2.971 58 V HA 0.390 4.509 4.120 -0.002 0.000 0.309 58 V C -0.993 174.471 176.094 -1.050 0.000 1.130 58 V CA -1.013 60.760 62.300 -0.878 0.000 0.964 58 V CB 1.590 33.127 31.823 -0.477 0.000 1.029 58 V HN 0.980 nan 8.190 nan 0.000 0.427 59 H N 3.537 122.230 119.070 -0.627 0.000 2.767 59 H HA 0.607 5.162 4.556 -0.002 0.000 0.316 59 H C -1.462 173.659 175.328 -0.345 0.000 1.059 59 H CA -0.307 55.512 56.048 -0.383 0.000 1.461 59 H CB 1.500 31.164 29.762 -0.163 0.000 1.475 59 H HN 0.703 nan 8.280 nan 0.000 0.531 60 L N 6.748 127.583 121.223 -0.648 0.000 2.541 60 L HA 0.204 4.543 4.340 -0.002 0.000 0.266 60 L C -1.470 175.042 176.870 -0.597 0.000 0.966 60 L CA -0.579 53.860 54.840 -0.668 0.000 0.871 60 L CB 1.678 43.354 42.059 -0.638 0.000 1.232 60 L HN 0.646 nan 8.230 nan 0.000 0.408 61 D N 3.845 123.902 120.400 -0.572 0.000 2.396 61 D HA 0.137 4.776 4.640 -0.002 0.000 0.225 61 D C 1.350 177.474 176.300 -0.293 0.000 1.121 61 D CA -0.091 53.714 54.000 -0.325 0.000 0.853 61 D CB 1.747 42.416 40.800 -0.218 0.000 1.043 61 D HN 0.523 nan 8.370 nan 0.000 0.500 62 V N 2.359 122.137 119.914 -0.227 0.000 2.944 62 V HA -0.192 3.927 4.120 -0.002 0.000 0.265 62 V C 1.682 177.947 176.094 0.285 0.000 1.125 62 V CA 2.164 64.461 62.300 -0.004 0.000 1.145 62 V CB -1.593 30.357 31.823 0.211 0.000 0.725 62 V HN 0.651 nan 8.190 nan 0.000 0.510 63 T N -3.601 111.023 114.554 0.116 0.000 3.081 63 T HA 0.143 4.492 4.350 -0.002 0.000 0.250 63 T C 0.804 175.576 174.700 0.119 0.000 1.100 63 T CA 0.027 62.206 62.100 0.132 0.000 1.038 63 T CB -0.104 68.809 68.868 0.075 0.000 0.962 63 T HN 0.518 nan 8.240 nan 0.000 0.516 64 Q N 2.109 121.962 119.800 0.089 0.000 2.431 64 Q HA 0.287 4.626 4.340 -0.002 0.000 0.249 64 Q C -1.942 174.147 176.000 0.148 0.000 1.025 64 Q CA -2.641 53.202 55.803 0.067 0.000 0.835 64 Q CB 1.921 30.647 28.738 -0.020 0.000 1.207 64 Q HN 0.228 nan 8.270 nan 0.000 0.490 65 P HA -0.212 nan 4.420 nan 0.000 0.217 65 P C 0.868 178.251 177.300 0.138 0.000 1.148 65 P CA 1.383 64.594 63.100 0.185 0.000 0.828 65 P CB 0.353 32.100 31.700 0.078 0.000 0.783 66 A N 0.259 123.120 122.820 0.068 0.000 1.933 66 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 66 A C 2.363 179.952 177.584 0.009 0.000 1.175 66 A CA 1.442 53.498 52.037 0.031 0.000 0.628 66 A CB -1.247 17.759 19.000 0.010 0.000 0.814 66 A HN 0.219 nan 8.150 nan 0.000 0.444 67 Q N -1.918 117.862 119.800 -0.032 0.000 2.167 67 Q HA -0.193 4.146 4.340 -0.002 0.000 0.202 67 Q C 1.902 177.821 176.000 -0.135 0.000 0.970 67 Q CA 1.309 57.030 55.803 -0.137 0.000 0.855 67 Q CB -0.204 28.376 28.738 -0.263 0.000 0.911 67 Q HN 0.880 nan 8.270 nan 0.000 0.438 68 W N 1.533 122.778 121.300 -0.091 0.000 2.358 68 W HA -0.155 4.504 4.660 -0.002 0.000 0.303 68 W C 2.414 178.886 176.519 -0.079 0.000 1.208 68 W CA 1.055 58.349 57.345 -0.085 0.000 1.274 68 W CB 0.068 29.480 29.460 -0.080 0.000 1.138 68 W HN 0.060 nan 8.180 nan 0.000 0.515 69 K N 0.343 120.845 120.400 0.170 0.000 2.057 69 K HA -0.194 4.125 4.320 -0.002 0.000 0.207 69 K C 2.112 178.728 176.600 0.027 0.000 1.049 69 K CA 1.627 57.960 56.287 0.076 0.000 0.931 69 K CB -0.377 32.146 32.500 0.039 0.000 0.714 69 K HN 0.087 nan 8.250 nan 0.000 0.440 70 A N 0.979 123.795 122.820 -0.007 0.000 1.902 70 A HA -0.096 4.223 4.320 -0.002 0.000 0.217 70 A C 2.310 179.857 177.584 -0.062 0.000 1.181 70 A CA 1.816 53.826 52.037 -0.045 0.000 0.623 70 A CB -0.757 18.200 19.000 -0.072 0.000 0.818 70 A HN 0.485 nan 8.150 nan 0.000 0.443 71 A N -0.583 122.193 122.820 -0.072 0.000 1.902 71 A HA 0.004 4.323 4.320 -0.002 0.000 0.217 71 A C 2.228 179.807 177.584 -0.008 0.000 1.181 71 A CA 1.792 53.778 52.037 -0.085 0.000 0.623 71 A CB -0.898 18.018 19.000 -0.142 0.000 0.818 71 A HN 0.383 nan 8.150 nan 0.000 0.443 72 V N 0.641 120.582 119.914 0.045 0.000 2.358 72 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 72 V C 2.138 178.235 176.094 0.006 0.000 1.047 72 V CA 2.233 64.560 62.300 0.045 0.000 1.035 72 V CB -0.815 31.042 31.823 0.056 0.000 0.658 72 V HN 0.488 nan 8.190 nan 0.000 0.452 73 D N -0.041 120.353 120.400 -0.010 0.000 2.144 73 D HA -0.139 4.500 4.640 -0.002 0.000 0.199 73 D C 2.277 178.550 176.300 -0.046 0.000 0.984 73 D CA 1.826 55.810 54.000 -0.027 0.000 0.834 73 D CB -0.406 40.376 40.800 -0.031 0.000 0.955 73 D HN 0.399 nan 8.370 nan 0.000 0.465 74 T N 0.771 115.290 114.554 -0.058 0.000 2.708 74 T HA -0.140 4.209 4.350 -0.002 0.000 0.266 74 T C 2.033 176.677 174.700 -0.093 0.000 1.037 74 T CA 1.661 63.706 62.100 -0.092 0.000 1.146 74 T CB -0.337 68.469 68.868 -0.104 0.000 0.865 74 T HN 0.207 nan 8.240 nan 0.000 0.435 75 A N 0.996 123.810 122.820 -0.011 0.000 1.865 75 A HA -0.080 4.240 4.320 -0.002 0.000 0.217 75 A C 2.616 180.233 177.584 0.056 0.000 1.191 75 A CA 1.642 53.733 52.037 0.090 0.000 0.623 75 A CB -1.130 17.938 19.000 0.115 0.000 0.826 75 A HN 0.346 nan 8.150 nan 0.000 0.444 76 V N 0.548 120.466 119.914 0.006 0.000 2.295 76 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 76 V C 3.031 179.112 176.094 -0.022 0.000 1.049 76 V CA 2.560 64.856 62.300 -0.006 0.000 1.024 76 V CB -1.409 30.402 31.823 -0.019 0.000 0.648 76 V HN 0.864 nan 8.190 nan 0.000 0.447 77 T N -1.439 113.081 114.554 -0.057 0.000 2.896 77 T HA 0.004 4.353 4.350 -0.002 0.000 0.263 77 T C 1.875 176.497 174.700 -0.130 0.000 1.050 77 T CA 1.269 63.324 62.100 -0.074 0.000 1.140 77 T CB -0.292 68.531 68.868 -0.075 0.000 0.877 77 T HN 0.427 nan 8.240 nan 0.000 0.457 78 A N 0.417 123.090 122.820 -0.246 0.000 1.930 78 A HA 0.361 4.680 4.320 -0.002 0.000 0.215 78 A C 1.688 178.952 177.584 -0.534 0.000 1.176 78 A CA 0.616 52.360 52.037 -0.489 0.000 0.632 78 A CB -0.605 17.910 19.000 -0.808 0.000 0.819 78 A HN 0.608 nan 8.150 nan 0.000 0.445 79 F N -2.189 117.766 119.950 0.010 0.000 2.706 79 F HA 0.389 4.915 4.527 -0.001 0.000 0.313 79 F C 1.711 177.527 175.800 0.026 0.000 1.096 79 F CA 0.405 58.419 58.000 0.023 0.000 1.219 79 F CB 0.983 40.002 39.000 0.032 0.000 1.051 79 F HN 0.364 nan 8.300 nan 0.000 0.568 80 G N 0.739 109.622 108.800 0.139 0.000 2.195 80 G HA2 0.027 3.986 3.960 -0.002 0.000 0.246 80 G HA3 0.027 3.986 3.960 -0.002 0.000 0.246 80 G C 0.399 175.339 174.900 0.067 0.000 0.984 80 G CA -0.213 44.944 45.100 0.095 0.000 0.633 80 G HN 0.938 nan 8.290 nan 0.000 0.525 81 G N -1.576 107.248 108.800 0.039 0.000 2.321 81 G HA2 0.615 4.574 3.960 -0.002 0.000 0.296 81 G HA3 0.615 4.574 3.960 -0.002 0.000 0.296 81 G C -2.226 172.524 174.900 -0.249 0.000 1.287 81 G CA 0.070 45.105 45.100 -0.109 0.000 0.846 81 G HN 1.435 nan 8.290 nan 0.000 0.508 82 L N 0.243 121.176 121.223 -0.482 0.000 2.528 82 L HA 0.700 5.039 4.340 -0.002 0.000 0.267 82 L C 0.146 176.700 176.870 -0.527 0.000 0.961 82 L CA -0.652 53.951 54.840 -0.395 0.000 0.866 82 L CB 1.595 43.570 42.059 -0.140 0.000 1.248 82 L HN 0.754 nan 8.230 nan 0.000 0.404 83 H N 3.654 122.732 119.070 0.013 0.000 3.017 83 H HA 0.446 5.001 4.556 -0.002 0.000 0.255 83 H C -0.446 174.872 175.328 -0.016 0.000 0.990 83 H CA 0.248 56.292 56.048 -0.007 0.000 1.205 83 H CB 1.278 31.031 29.762 -0.015 0.000 1.460 83 H HN 0.256 nan 8.280 nan 0.000 0.478 84 V N 2.420 122.379 119.914 0.074 0.000 2.709 84 V HA 0.273 4.392 4.120 -0.002 0.000 0.308 84 V C -0.999 175.116 176.094 0.034 0.000 1.062 84 V CA -0.894 61.429 62.300 0.039 0.000 0.901 84 V CB 2.957 34.798 31.823 0.030 0.000 1.003 84 V HN 0.032 nan 8.190 nan 0.000 0.425 85 L N 5.684 126.921 121.223 0.023 0.000 2.381 85 L HA 0.779 5.118 4.340 -0.002 0.000 0.274 85 L C -0.888 176.008 176.870 0.043 0.000 0.988 85 L CA -0.184 54.685 54.840 0.049 0.000 0.824 85 L CB 2.037 44.110 42.059 0.023 0.000 1.263 85 L HN 0.426 nan 8.230 nan 0.000 0.410 86 V N 5.121 125.085 119.914 0.083 0.000 2.284 86 V HA 0.403 4.522 4.120 -0.002 0.000 0.274 86 V C 0.024 176.197 176.094 0.131 0.000 1.023 86 V CA -0.663 61.679 62.300 0.071 0.000 0.808 86 V CB 0.900 32.761 31.823 0.063 0.000 1.035 86 V HN 0.709 nan 8.190 nan 0.000 0.445 87 N N 4.527 123.292 118.700 0.109 0.000 2.671 87 N HA 0.042 4.781 4.740 -0.002 0.000 0.274 87 N C 1.031 176.620 175.510 0.133 0.000 1.188 87 N CA 0.204 53.344 53.050 0.150 0.000 1.065 87 N CB 0.279 38.820 38.487 0.090 0.000 1.415 87 N HN 0.695 nan 8.380 nan 0.000 0.511 88 N N 0.977 119.775 118.700 0.163 0.000 2.414 88 N HA -0.004 4.735 4.740 -0.002 0.000 0.177 88 N C 0.137 175.729 175.510 0.137 0.000 1.062 88 N CA -0.107 53.037 53.050 0.156 0.000 0.890 88 N CB 0.410 39.022 38.487 0.208 0.000 1.070 88 N HN 0.292 nan 8.380 nan 0.000 0.454 89 A N 0.480 123.384 122.820 0.141 0.000 2.565 89 A HA 0.485 4.804 4.320 -0.002 0.000 0.237 89 A C 0.544 178.201 177.584 0.123 0.000 1.053 89 A CA 0.740 52.850 52.037 0.120 0.000 0.755 89 A CB -0.207 18.855 19.000 0.103 0.000 0.980 89 A HN 0.443 nan 8.150 nan 0.000 0.506 90 G N 0.438 109.311 108.800 0.122 0.000 2.547 90 G HA2 0.566 4.525 3.960 -0.002 0.000 0.291 90 G HA3 0.566 4.525 3.960 -0.002 0.000 0.291 90 G C -0.837 174.155 174.900 0.153 0.000 1.471 90 G CA -0.124 45.060 45.100 0.140 0.000 0.798 90 G HN 1.550 nan 8.290 nan 0.000 0.504 91 I N -2.051 118.626 120.570 0.178 0.000 3.108 91 I HA 0.950 5.119 4.170 -0.002 0.000 0.312 91 I C -1.556 174.689 176.117 0.213 0.000 1.095 91 I CA -1.541 59.857 61.300 0.163 0.000 1.000 91 I CB 2.452 40.526 38.000 0.123 0.000 1.229 91 I HN 0.599 nan 8.210 nan 0.000 0.454 92 L N 3.812 125.109 121.223 0.123 0.000 2.409 92 L HA 0.626 4.965 4.340 -0.002 0.000 0.272 92 L C -1.590 175.317 176.870 0.062 0.000 0.980 92 L CA 0.001 54.855 54.840 0.023 0.000 0.826 92 L CB 1.559 43.536 42.059 -0.138 0.000 1.268 92 L HN 0.943 nan 8.230 nan 0.000 0.407 93 N N 4.756 123.523 118.700 0.110 0.000 2.284 93 N HA 0.754 5.493 4.740 -0.002 0.000 0.289 93 N C -0.989 174.626 175.510 0.174 0.000 1.179 93 N CA -0.748 52.394 53.050 0.153 0.000 0.774 93 N CB 1.665 40.284 38.487 0.220 0.000 1.548 93 N HN 0.681 nan 8.380 nan 0.000 0.473 94 I N -4.060 116.606 120.570 0.160 0.000 3.206 94 I HA 1.025 5.194 4.170 -0.002 0.000 0.313 94 I C -0.161 176.050 176.117 0.156 0.000 1.103 94 I CA -1.242 60.110 61.300 0.087 0.000 0.985 94 I CB 2.143 40.167 38.000 0.040 0.000 1.240 94 I HN 0.820 nan 8.210 nan 0.000 0.464 95 G N 0.940 109.759 108.800 0.031 0.000 2.343 95 G HA2 0.353 4.312 3.960 -0.002 0.000 0.298 95 G HA3 0.353 4.312 3.960 -0.002 0.000 0.298 95 G C -0.708 174.227 174.900 0.060 0.000 1.644 95 G CA -0.290 44.889 45.100 0.132 0.000 0.958 95 G HN 1.053 nan 8.290 nan 0.000 0.702 96 T N -0.379 114.250 114.554 0.124 0.000 2.766 96 T HA 0.464 4.813 4.350 -0.002 0.000 0.295 96 T C 1.990 176.799 174.700 0.182 0.000 1.024 96 T CA 0.084 62.280 62.100 0.159 0.000 1.018 96 T CB 0.790 69.723 68.868 0.108 0.000 1.002 96 T HN 0.569 nan 8.240 nan 0.000 0.532 97 I N 0.608 121.243 120.570 0.109 0.000 2.151 97 I HA -0.223 3.946 4.170 -0.002 0.000 0.243 97 I C 2.737 178.874 176.117 0.034 0.000 1.080 97 I CA 1.823 63.100 61.300 -0.038 0.000 1.339 97 I CB -0.559 37.341 38.000 -0.167 0.000 1.039 97 I HN 0.735 nan 8.210 nan 0.000 0.409 98 E N 0.925 121.148 120.200 0.039 0.000 2.028 98 E HA -0.211 4.138 4.350 -0.002 0.000 0.191 98 E C 1.080 177.721 176.600 0.068 0.000 0.988 98 E CA 1.516 57.938 56.400 0.037 0.000 0.799 98 E CB -0.212 29.503 29.700 0.025 0.000 0.755 98 E HN 0.615 nan 8.360 nan 0.000 0.447 99 D N -0.582 119.876 120.400 0.097 0.000 2.561 99 D HA -0.056 4.584 4.640 -0.002 0.000 0.232 99 D C -0.842 175.565 176.300 0.179 0.000 1.198 99 D CA -0.393 53.670 54.000 0.104 0.000 0.826 99 D CB -0.562 40.284 40.800 0.077 0.000 0.992 99 D HN 0.082 nan 8.370 nan 0.000 0.490 100 Y N 1.583 121.915 120.300 0.054 0.000 2.385 100 Y HA 0.538 5.087 4.550 -0.001 0.000 0.341 100 Y C -0.126 175.818 175.900 0.074 0.000 0.965 100 Y CA -1.822 56.331 58.100 0.088 0.000 1.180 100 Y CB 0.754 39.299 38.460 0.141 0.000 1.139 100 Y HN 0.166 nan 8.280 nan 0.000 0.502 101 A N 6.648 129.343 122.820 -0.209 0.000 2.511 101 A HA 0.145 4.464 4.320 -0.002 0.000 0.242 101 A C 0.958 178.399 177.584 -0.238 0.000 1.069 101 A CA -0.175 51.752 52.037 -0.184 0.000 0.763 101 A CB 0.126 19.046 19.000 -0.132 0.000 1.001 101 A HN 1.095 nan 8.150 nan 0.000 0.498 102 L N 2.197 123.365 121.223 -0.092 0.000 2.191 102 L HA -0.185 4.154 4.340 -0.002 0.000 0.212 102 L C 2.770 179.674 176.870 0.057 0.000 1.103 102 L CA 1.857 56.692 54.840 -0.008 0.000 0.769 102 L CB -0.733 41.325 42.059 -0.003 0.000 0.908 102 L HN 1.015 nan 8.230 nan 0.000 0.438 103 T N -3.732 110.817 114.554 -0.009 0.000 2.857 103 T HA -0.133 4.216 4.350 -0.002 0.000 0.266 103 T C 1.566 176.259 174.700 -0.012 0.000 1.048 103 T CA 0.838 62.943 62.100 0.008 0.000 1.139 103 T CB -0.178 68.686 68.868 -0.007 0.000 0.874 103 T HN 0.383 nan 8.240 nan 0.000 0.455 104 E N 0.087 120.222 120.200 -0.108 0.000 2.106 104 E HA -0.073 4.276 4.350 -0.002 0.000 0.192 104 E C 1.890 178.466 176.600 -0.040 0.000 0.984 104 E CA 0.871 57.193 56.400 -0.130 0.000 0.806 104 E CB -0.245 29.267 29.700 -0.314 0.000 0.750 104 E HN 0.666 nan 8.360 nan 0.000 0.458 105 W N 1.949 123.091 121.300 -0.264 0.000 2.355 105 W HA -0.212 4.447 4.660 -0.002 0.000 0.309 105 W C 1.707 178.264 176.519 0.063 0.000 1.206 105 W CA 1.204 58.562 57.345 0.023 0.000 1.284 105 W CB -0.066 29.430 29.460 0.061 0.000 1.145 105 W HN 0.052 nan 8.180 nan 0.000 0.502 106 Q N 0.739 120.606 119.800 0.112 0.000 2.119 106 Q HA -0.203 4.136 4.340 -0.002 0.000 0.201 106 Q C 2.191 178.165 176.000 -0.043 0.000 0.972 106 Q CA 1.749 57.557 55.803 0.008 0.000 0.847 106 Q CB -0.595 28.204 28.738 0.101 0.000 0.903 106 Q HN 0.212 nan 8.270 nan 0.000 0.433 107 R N 0.910 121.407 120.500 -0.005 0.000 2.073 107 R HA -0.055 4.284 4.340 -0.002 0.000 0.234 107 R C 2.096 178.395 176.300 -0.002 0.000 1.134 107 R CA 1.286 57.390 56.100 0.007 0.000 0.952 107 R CB -0.900 29.414 30.300 0.023 0.000 0.850 107 R HN 0.331 nan 8.270 nan 0.000 0.433 108 I N -0.250 120.315 120.570 -0.008 0.000 2.394 108 I HA -0.195 3.974 4.170 -0.002 0.000 0.251 108 I C 1.312 177.381 176.117 -0.081 0.000 1.136 108 I CA 0.791 62.094 61.300 0.005 0.000 1.425 108 I CB 0.056 38.104 38.000 0.080 0.000 1.079 108 I HN 0.198 nan 8.210 nan 0.000 0.425 109 L N 0.574 121.674 121.223 -0.204 0.000 2.056 109 L HA -0.227 4.112 4.340 -0.002 0.000 0.207 109 L C 2.023 178.841 176.870 -0.087 0.000 1.078 109 L CA 1.744 56.449 54.840 -0.227 0.000 0.749 109 L CB -0.830 41.020 42.059 -0.348 0.000 0.901 109 L HN 0.236 nan 8.230 nan 0.000 0.433 110 D N -1.025 119.347 120.400 -0.045 0.000 2.084 110 D HA -0.144 4.495 4.640 -0.002 0.000 0.194 110 D C 2.298 178.626 176.300 0.046 0.000 0.990 110 D CA 1.490 55.498 54.000 0.013 0.000 0.826 110 D CB -0.253 40.562 40.800 0.025 0.000 0.971 110 D HN 0.148 nan 8.370 nan 0.000 0.453 111 V N 1.375 121.317 119.914 0.045 0.000 2.239 111 V HA -0.170 3.949 4.120 -0.002 0.000 0.242 111 V C 1.913 178.055 176.094 0.080 0.000 1.038 111 V CA 1.520 63.865 62.300 0.075 0.000 1.002 111 V CB -0.581 31.287 31.823 0.075 0.000 0.641 111 V HN 0.050 nan 8.190 nan 0.000 0.449 112 N N -0.199 118.533 118.700 0.054 0.000 2.309 112 N HA -0.075 4.664 4.740 -0.002 0.000 0.182 112 N C 1.325 176.844 175.510 0.016 0.000 1.018 112 N CA 1.072 54.145 53.050 0.038 0.000 0.876 112 N CB -0.097 38.399 38.487 0.016 0.000 0.972 112 N HN 0.398 nan 8.380 nan 0.000 0.434 113 L N -0.728 120.498 121.223 0.005 0.000 2.590 113 L HA 0.229 4.568 4.340 -0.002 0.000 0.181 113 L C 1.783 178.684 176.870 0.051 0.000 1.134 113 L CA 1.322 56.164 54.840 0.003 0.000 0.850 113 L CB -0.912 41.120 42.059 -0.046 0.000 1.172 113 L HN -0.094 nan 8.230 nan 0.000 0.498 114 T N 0.013 114.600 114.554 0.055 0.000 2.788 114 T HA -0.075 4.274 4.350 -0.002 0.000 0.268 114 T C 1.637 176.425 174.700 0.148 0.000 1.044 114 T CA 1.272 63.442 62.100 0.117 0.000 1.139 114 T CB -0.792 68.131 68.868 0.092 0.000 0.867 114 T HN 0.564 nan 8.240 nan 0.000 0.454 115 G N 0.997 109.882 108.800 0.143 0.000 2.440 115 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.218 115 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.218 115 G C 1.680 176.676 174.900 0.159 0.000 1.154 115 G CA 0.879 46.112 45.100 0.222 0.000 0.767 115 G HN 0.443 nan 8.290 nan 0.000 0.552 116 V N 0.204 120.182 119.914 0.108 0.000 2.358 116 V HA -0.091 4.028 4.120 -0.002 0.000 0.246 116 V C 2.314 178.391 176.094 -0.029 0.000 1.047 116 V CA 1.629 63.953 62.300 0.040 0.000 1.035 116 V CB -0.574 31.281 31.823 0.053 0.000 0.658 116 V HN 0.356 nan 8.190 nan 0.000 0.452 117 F N 0.482 120.358 119.950 -0.123 0.000 2.134 117 F HA -0.134 4.392 4.527 -0.002 0.000 0.299 117 F C 2.029 177.678 175.800 -0.251 0.000 1.097 117 F CA 1.478 59.388 58.000 -0.149 0.000 1.264 117 F CB -0.355 38.590 39.000 -0.092 0.000 1.001 117 F HN 0.024 nan 8.300 nan 0.000 0.479 118 L N -0.414 120.590 121.223 -0.365 0.000 2.083 118 L HA -0.140 4.199 4.340 -0.002 0.000 0.209 118 L C 2.765 178.952 176.870 -1.138 0.000 1.083 118 L CA 1.304 55.766 54.840 -0.631 0.000 0.752 118 L CB -1.608 40.243 42.059 -0.347 0.000 0.899 118 L HN 0.316 nan 8.230 nan 0.000 0.433 119 G N 0.341 108.272 108.800 -1.448 0.000 2.418 119 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.217 119 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.217 119 G C 1.591 175.962 174.900 -0.882 0.000 1.158 119 G CA 0.607 44.543 45.100 -1.939 0.000 0.771 119 G HN 0.276 nan 8.290 nan 0.000 0.545 120 I N 0.084 120.302 120.570 -0.586 0.000 2.252 120 I HA -0.133 4.036 4.170 -0.002 0.000 0.245 120 I C 3.031 178.910 176.117 -0.398 0.000 1.102 120 I CA 0.881 61.956 61.300 -0.376 0.000 1.385 120 I CB -0.205 37.649 38.000 -0.244 0.000 1.064 120 I HN 0.089 nan 8.210 nan 0.000 0.414 121 R N 0.814 120.981 120.500 -0.554 0.000 2.096 121 R HA -0.127 4.212 4.340 -0.002 0.000 0.235 121 R C 2.399 178.503 176.300 -0.326 0.000 1.127 121 R CA 1.475 57.295 56.100 -0.467 0.000 0.968 121 R CB -0.448 29.497 30.300 -0.592 0.000 0.861 121 R HN 0.363 nan 8.270 nan 0.000 0.440 122 A N 0.785 123.383 122.820 -0.371 0.000 2.014 122 A HA -0.081 4.238 4.320 -0.002 0.000 0.218 122 A C 2.170 179.670 177.584 -0.140 0.000 1.163 122 A CA 1.459 53.364 52.037 -0.220 0.000 0.652 122 A CB -0.206 18.681 19.000 -0.188 0.000 0.808 122 A HN 0.267 nan 8.150 nan 0.000 0.449 123 V N -1.785 118.027 119.914 -0.169 0.000 3.650 123 V HA 0.031 4.150 4.120 -0.002 0.000 0.271 123 V C 2.035 178.074 176.094 -0.091 0.000 1.281 123 V CA 0.931 63.171 62.300 -0.100 0.000 1.120 123 V CB -0.766 31.007 31.823 -0.083 0.000 0.856 123 V HN 0.446 nan 8.190 nan 0.000 0.443 124 V N -0.780 119.068 119.914 -0.111 0.000 2.407 124 V HA -0.211 3.908 4.120 -0.002 0.000 0.248 124 V C 2.513 178.570 176.094 -0.061 0.000 1.055 124 V CA 2.492 64.741 62.300 -0.084 0.000 1.049 124 V CB -1.162 30.605 31.823 -0.092 0.000 0.662 124 V HN 0.593 nan 8.190 nan 0.000 0.455 125 K N 1.585 121.947 120.400 -0.062 0.000 1.991 125 K HA -0.108 4.211 4.320 -0.002 0.000 0.212 125 K C 0.333 176.911 176.600 -0.036 0.000 1.049 125 K CA 2.149 58.409 56.287 -0.045 0.000 0.932 125 K CB -1.289 31.185 32.500 -0.043 0.000 0.717 125 K HN 0.527 nan 8.250 nan 0.000 0.441 126 P HA -0.171 nan 4.420 nan 0.000 0.217 126 P C 1.395 178.673 177.300 -0.037 0.000 1.150 126 P CA 1.607 64.683 63.100 -0.041 0.000 0.832 126 P CB -0.073 31.594 31.700 -0.054 0.000 0.787 127 M N -0.493 119.084 119.600 -0.038 0.000 2.132 127 M HA -0.099 4.380 4.480 -0.002 0.000 0.263 127 M C 2.265 178.563 176.300 -0.004 0.000 1.065 127 M CA 1.786 57.075 55.300 -0.018 0.000 1.122 127 M CB -0.558 32.028 32.600 -0.023 0.000 1.365 127 M HN -0.105 nan 8.290 nan 0.000 0.411 128 K N 0.231 120.623 120.400 -0.014 0.000 2.148 128 K HA -0.139 4.180 4.320 -0.002 0.000 0.204 128 K C 1.727 178.327 176.600 -0.001 0.000 1.050 128 K CA 1.147 57.428 56.287 -0.009 0.000 0.942 128 K CB -0.043 32.447 32.500 -0.016 0.000 0.724 128 K HN 0.458 nan 8.250 nan 0.000 0.446 129 E N 0.354 120.552 120.200 -0.003 0.000 2.107 129 E HA -0.110 4.239 4.350 -0.002 0.000 0.191 129 E C 1.854 178.464 176.600 0.017 0.000 0.982 129 E CA 0.830 57.232 56.400 0.004 0.000 0.809 129 E CB -0.006 29.694 29.700 -0.001 0.000 0.756 129 E HN 0.263 nan 8.360 nan 0.000 0.459 130 A N 0.328 123.164 122.820 0.027 0.000 2.168 130 A HA 0.126 4.445 4.320 -0.002 0.000 0.215 130 A C 1.931 179.544 177.584 0.049 0.000 1.152 130 A CA 1.191 53.262 52.037 0.058 0.000 0.716 130 A CB -0.416 18.649 19.000 0.109 0.000 0.794 130 A HN 0.388 nan 8.150 nan 0.000 0.465 131 G N -1.203 107.616 108.800 0.031 0.000 2.241 131 G HA2 -0.250 3.710 3.960 -0.002 0.000 0.244 131 G HA3 -0.250 3.710 3.960 -0.002 0.000 0.244 131 G C 0.269 175.181 174.900 0.021 0.000 0.998 131 G CA 0.884 45.997 45.100 0.022 0.000 0.621 131 G HN 1.396 nan 8.290 nan 0.000 0.519 132 R N -1.277 119.243 120.500 0.034 0.000 2.728 132 R HA 0.788 5.127 4.340 -0.002 0.000 0.274 132 R C -0.094 176.233 176.300 0.045 0.000 1.030 132 R CA -0.039 56.077 56.100 0.027 0.000 0.876 132 R CB 0.478 30.786 30.300 0.014 0.000 1.259 132 R HN 1.732 nan 8.270 nan 0.000 0.468 133 G N -0.887 107.928 108.800 0.024 0.000 2.368 133 G HA2 0.454 4.413 3.960 -0.002 0.000 0.293 133 G HA3 0.454 4.413 3.960 -0.002 0.000 0.293 133 G C -1.733 173.165 174.900 -0.004 0.000 1.467 133 G CA -0.323 44.795 45.100 0.029 0.000 0.804 133 G HN 0.640 nan 8.290 nan 0.000 0.535 134 S N -0.450 115.245 115.700 -0.008 0.000 2.672 134 S HA 0.686 5.155 4.470 -0.002 0.000 0.291 134 S C -0.695 173.884 174.600 -0.036 0.000 1.145 134 S CA -0.639 57.539 58.200 -0.037 0.000 1.013 134 S CB 0.498 63.659 63.200 -0.064 0.000 1.017 134 S HN 0.566 nan 8.310 nan 0.000 0.487 135 I N 5.558 126.104 120.570 -0.040 0.000 2.354 135 I HA 0.480 4.649 4.170 -0.002 0.000 0.292 135 I C -0.688 175.405 176.117 -0.041 0.000 0.989 135 I CA -0.664 60.614 61.300 -0.036 0.000 1.188 135 I CB 1.603 39.580 38.000 -0.039 0.000 1.342 135 I HN 0.548 nan 8.210 nan 0.000 0.457 136 I N 6.325 126.871 120.570 -0.041 0.000 2.382 136 I HA 0.284 4.453 4.170 -0.002 0.000 0.285 136 I C -0.562 175.538 176.117 -0.029 0.000 1.007 136 I CA -0.571 60.697 61.300 -0.052 0.000 1.142 136 I CB 0.896 38.843 38.000 -0.089 0.000 1.289 136 I HN 0.487 nan 8.210 nan 0.000 0.453 137 N N 7.192 125.876 118.700 -0.027 0.000 2.422 137 N HA 0.363 5.102 4.740 -0.002 0.000 0.266 137 N C -0.465 175.009 175.510 -0.059 0.000 1.007 137 N CA -0.477 52.557 53.050 -0.026 0.000 0.941 137 N CB 2.060 40.532 38.487 -0.025 0.000 1.115 137 N HN 0.383 nan 8.380 nan 0.000 0.492 138 I N 1.344 121.891 120.570 -0.038 0.000 2.308 138 I HA 0.102 4.271 4.170 -0.002 0.000 0.293 138 I C 1.321 177.365 176.117 -0.122 0.000 1.078 138 I CA 0.214 61.480 61.300 -0.057 0.000 1.292 138 I CB -0.079 37.940 38.000 0.033 0.000 1.423 138 I HN 0.400 nan 8.210 nan 0.000 0.493 139 S N 5.092 120.621 115.700 -0.284 0.000 3.574 139 S HA 0.744 5.213 4.470 -0.002 0.000 0.212 139 S C 0.258 174.702 174.600 -0.261 0.000 1.056 139 S CA 0.376 58.361 58.200 -0.358 0.000 1.501 139 S CB 0.885 63.681 63.200 -0.674 0.000 0.931 139 S HN 0.810 nan 8.310 nan 0.000 0.630 140 S N -0.820 114.741 115.700 -0.232 0.000 2.656 140 S HA 0.233 4.703 4.470 -0.002 0.000 0.265 140 S C 0.614 175.275 174.600 0.102 0.000 1.110 140 S CA -0.190 58.004 58.200 -0.010 0.000 0.821 140 S CB -0.321 62.921 63.200 0.072 0.000 1.099 140 S HN 0.996 nan 8.310 nan 0.000 0.471 141 I N -1.791 118.818 120.570 0.065 0.000 3.001 141 I HA 0.168 4.337 4.170 -0.002 0.000 0.268 141 I C 1.373 177.501 176.117 0.017 0.000 1.267 141 I CA 1.096 62.392 61.300 -0.007 0.000 1.472 141 I CB -0.649 37.258 38.000 -0.155 0.000 1.089 141 I HN 0.604 nan 8.210 nan 0.000 0.468 142 E N 1.942 122.202 120.200 0.100 0.000 2.516 142 E HA 0.035 4.384 4.350 -0.002 0.000 0.199 142 E C 1.946 178.638 176.600 0.153 0.000 1.069 142 E CA 0.759 57.270 56.400 0.185 0.000 0.876 142 E CB 0.004 29.892 29.700 0.313 0.000 0.843 142 E HN 0.657 nan 8.360 nan 0.000 0.530 143 G N -0.763 108.009 108.800 -0.047 0.000 3.233 143 G HA2 0.132 4.091 3.960 -0.002 0.000 0.234 143 G HA3 0.132 4.091 3.960 -0.002 0.000 0.234 143 G C 0.914 175.175 174.900 -1.064 0.000 1.137 143 G CA -0.094 44.765 45.100 -0.402 0.000 0.763 143 G HN 0.158 nan 8.290 nan 0.000 0.549 144 L N -1.130 119.792 121.223 -0.502 0.000 2.730 144 L HA 0.546 4.885 4.340 -0.002 0.000 0.236 144 L C 0.978 177.872 176.870 0.040 0.000 1.061 144 L CA 0.331 54.936 54.840 -0.392 0.000 0.898 144 L CB 0.498 42.403 42.059 -0.255 0.000 1.270 144 L HN 0.182 nan 8.230 nan 0.000 0.500 145 A N -0.432 122.513 122.820 0.208 0.000 2.593 145 A HA 0.740 5.059 4.320 -0.002 0.000 0.290 145 A C -0.577 177.189 177.584 0.304 0.000 1.126 145 A CA 0.004 52.204 52.037 0.271 0.000 0.695 145 A CB 0.834 19.902 19.000 0.114 0.000 1.290 145 A HN 0.028 nan 8.150 nan 0.000 0.414 146 G N -0.803 108.115 108.800 0.197 0.000 2.502 146 G HA2 0.592 4.551 3.960 -0.002 0.000 0.305 146 G HA3 0.592 4.551 3.960 -0.002 0.000 0.305 146 G C -0.592 174.390 174.900 0.137 0.000 1.190 146 G CA -0.158 45.034 45.100 0.155 0.000 0.933 146 G HN 0.856 nan 8.290 nan 0.000 0.503 147 T N -0.552 114.067 114.554 0.108 0.000 2.956 147 T HA 0.352 4.701 4.350 -0.002 0.000 0.312 147 T C -0.165 174.534 174.700 -0.000 0.000 1.151 147 T CA -0.399 61.752 62.100 0.084 0.000 1.024 147 T CB 1.889 70.831 68.868 0.123 0.000 1.140 147 T HN 0.394 nan 8.240 nan 0.000 0.473 148 V N 2.365 122.280 119.914 0.002 0.000 2.763 148 V HA 0.376 4.495 4.120 -0.002 0.000 0.306 148 V C 1.282 177.298 176.094 -0.130 0.000 1.059 148 V CA 0.794 63.076 62.300 -0.030 0.000 1.138 148 V CB 0.437 32.270 31.823 0.017 0.000 0.940 148 V HN 1.410 nan 8.190 nan 0.000 0.489 149 A N 2.932 125.606 122.820 -0.242 0.000 2.799 149 A HA -0.255 4.064 4.320 -0.002 0.000 0.287 149 A C 0.855 178.194 177.584 -0.408 0.000 1.484 149 A CA 0.918 52.779 52.037 -0.294 0.000 0.813 149 A CB -1.859 17.099 19.000 -0.069 0.000 1.009 149 A HN 1.152 nan 8.150 nan 0.000 0.545 150 C N -0.112 118.828 119.300 -0.600 0.000 2.887 150 C HA 0.419 4.878 4.460 -0.002 0.000 0.240 150 C C 1.656 176.502 174.990 -0.240 0.000 1.872 150 C CA -0.036 58.818 59.018 -0.275 0.000 1.626 150 C CB -1.302 26.412 27.740 -0.044 0.000 3.115 150 C HN 0.675 nan 8.230 nan 0.000 0.488 151 H N -0.111 118.931 119.070 -0.047 0.000 2.353 151 H HA -0.042 4.513 4.556 -0.002 0.000 0.300 151 H C 2.284 177.747 175.328 0.225 0.000 1.090 151 H CA 1.822 57.904 56.048 0.056 0.000 1.327 151 H CB -0.558 29.195 29.762 -0.014 0.000 1.383 151 H HN 0.605 nan 8.280 nan 0.000 0.508 152 G N -0.000 108.977 108.800 0.295 0.000 2.404 152 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.215 152 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.215 152 G C 1.729 176.741 174.900 0.187 0.000 1.174 152 G CA 0.554 45.839 45.100 0.308 0.000 0.780 152 G HN 0.372 nan 8.290 nan 0.000 0.537 153 Y N 1.896 122.249 120.300 0.089 0.000 2.145 153 Y HA -0.132 4.417 4.550 -0.002 0.000 0.286 153 Y C 3.170 179.139 175.900 0.113 0.000 1.145 153 Y CA 2.140 60.292 58.100 0.087 0.000 1.148 153 Y CB -0.487 38.026 38.460 0.089 0.000 0.981 153 Y HN 0.193 nan 8.280 nan 0.000 0.507 154 T N 0.438 115.120 114.554 0.213 0.000 2.708 154 T HA -0.218 4.131 4.350 -0.002 0.000 0.266 154 T C 2.112 176.936 174.700 0.206 0.000 1.037 154 T CA 1.523 63.748 62.100 0.208 0.000 1.146 154 T CB -0.813 68.175 68.868 0.200 0.000 0.865 154 T HN 0.478 nan 8.240 nan 0.000 0.435 155 A N 1.762 124.672 122.820 0.149 0.000 1.883 155 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 155 A C 2.645 180.272 177.584 0.073 0.000 1.186 155 A CA 2.484 54.591 52.037 0.116 0.000 0.624 155 A CB -1.339 17.752 19.000 0.152 0.000 0.822 155 A HN 0.649 nan 8.150 nan 0.000 0.444 156 T N -2.723 111.821 114.554 -0.018 0.000 2.821 156 T HA -0.078 4.271 4.350 -0.002 0.000 0.267 156 T C 1.778 176.446 174.700 -0.054 0.000 1.046 156 T CA 1.358 63.421 62.100 -0.061 0.000 1.139 156 T CB -0.171 68.635 68.868 -0.103 0.000 0.871 156 T HN 0.256 nan 8.240 nan 0.000 0.454 157 K N 0.439 120.777 120.400 -0.103 0.000 2.148 157 K HA 0.161 4.480 4.320 -0.002 0.000 0.204 157 K C 1.810 178.398 176.600 -0.021 0.000 1.050 157 K CA 0.682 56.885 56.287 -0.139 0.000 0.942 157 K CB -0.706 31.627 32.500 -0.279 0.000 0.724 157 K HN 0.436 nan 8.250 nan 0.000 0.446 158 F N 1.159 121.085 119.950 -0.040 0.000 2.206 158 F HA -0.092 4.434 4.527 -0.002 0.000 0.298 158 F C 2.337 178.137 175.800 0.000 0.000 1.090 158 F CA 1.091 59.094 58.000 0.006 0.000 1.323 158 F CB -0.381 38.629 39.000 0.016 0.000 1.028 158 F HN -0.012 nan 8.300 nan 0.000 0.492 159 A N -0.444 122.474 122.820 0.163 0.000 1.902 159 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 159 A C 2.315 179.916 177.584 0.028 0.000 1.181 159 A CA 1.814 53.895 52.037 0.073 0.000 0.623 159 A CB -1.218 17.797 19.000 0.026 0.000 0.818 159 A HN 0.161 nan 8.150 nan 0.000 0.443 160 V N 0.216 120.132 119.914 0.003 0.000 2.407 160 V HA -0.255 3.864 4.120 -0.002 0.000 0.248 160 V C 2.650 178.741 176.094 -0.006 0.000 1.055 160 V CA 2.248 64.539 62.300 -0.015 0.000 1.049 160 V CB -0.825 30.967 31.823 -0.051 0.000 0.662 160 V HN 0.689 nan 8.190 nan 0.000 0.455 161 R N 0.263 120.764 120.500 0.002 0.000 2.081 161 R HA -0.124 4.215 4.340 -0.002 0.000 0.235 161 R C 2.290 178.608 176.300 0.030 0.000 1.131 161 R CA 1.812 57.933 56.100 0.036 0.000 0.960 161 R CB -0.625 29.686 30.300 0.019 0.000 0.856 161 R HN 0.521 nan 8.270 nan 0.000 0.436 162 G N 1.040 109.860 108.800 0.033 0.000 2.394 162 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.215 162 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.215 162 G C 1.296 176.206 174.900 0.017 0.000 1.165 162 G CA 0.338 45.456 45.100 0.031 0.000 0.784 162 G HN 0.298 nan 8.290 nan 0.000 0.535 163 L N 1.220 122.450 121.223 0.012 0.000 2.131 163 L HA 0.001 4.340 4.340 -0.002 0.000 0.210 163 L C 2.801 179.687 176.870 0.026 0.000 1.092 163 L CA 2.188 57.035 54.840 0.011 0.000 0.759 163 L CB -0.803 41.264 42.059 0.014 0.000 0.903 163 L HN 0.156 nan 8.230 nan 0.000 0.435 164 T N -0.539 114.029 114.554 0.025 0.000 2.746 164 T HA -0.183 4.166 4.350 -0.002 0.000 0.267 164 T C 1.855 176.569 174.700 0.024 0.000 1.039 164 T CA 1.728 63.844 62.100 0.027 0.000 1.142 164 T CB -0.080 68.811 68.868 0.039 0.000 0.866 164 T HN 0.399 nan 8.240 nan 0.000 0.444 165 K N 1.292 121.704 120.400 0.020 0.000 2.031 165 K HA -0.039 4.280 4.320 -0.002 0.000 0.205 165 K C 2.861 179.465 176.600 0.008 0.000 1.049 165 K CA 1.535 57.829 56.287 0.011 0.000 0.939 165 K CB -0.224 32.280 32.500 0.006 0.000 0.717 165 K HN 0.395 nan 8.250 nan 0.000 0.438 166 S N 1.036 116.742 115.700 0.010 0.000 2.368 166 S HA -0.161 4.308 4.470 -0.002 0.000 0.225 166 S C 2.264 176.874 174.600 0.017 0.000 1.030 166 S CA 1.774 59.980 58.200 0.010 0.000 0.999 166 S CB -0.982 62.222 63.200 0.006 0.000 0.844 166 S HN 0.422 nan 8.310 nan 0.000 0.459 167 T N -0.090 114.479 114.554 0.026 0.000 2.904 167 T HA 0.282 4.631 4.350 -0.002 0.000 0.267 167 T C 1.985 176.690 174.700 0.008 0.000 1.059 167 T CA 0.872 62.989 62.100 0.027 0.000 1.137 167 T CB -0.727 68.163 68.868 0.038 0.000 0.879 167 T HN 0.546 nan 8.240 nan 0.000 0.467 168 A N 1.752 124.575 122.820 0.005 0.000 1.930 168 A HA 0.198 4.517 4.320 -0.002 0.000 0.217 168 A C 2.413 179.990 177.584 -0.012 0.000 1.175 168 A CA 1.135 53.169 52.037 -0.006 0.000 0.627 168 A CB -0.839 18.159 19.000 -0.004 0.000 0.815 168 A HN 0.536 nan 8.150 nan 0.000 0.443 169 L N -1.023 120.196 121.223 -0.008 0.000 2.056 169 L HA -0.168 4.171 4.340 -0.002 0.000 0.207 169 L C 2.648 179.514 176.870 -0.007 0.000 1.078 169 L CA 1.794 56.628 54.840 -0.010 0.000 0.749 169 L CB -0.474 41.581 42.059 -0.007 0.000 0.901 169 L HN 0.583 nan 8.230 nan 0.000 0.433 170 E N 0.630 120.830 120.200 -0.001 0.000 2.072 170 E HA -0.162 4.187 4.350 -0.002 0.000 0.190 170 E C 2.228 178.826 176.600 -0.004 0.000 0.982 170 E CA 0.823 57.224 56.400 0.001 0.000 0.803 170 E CB 0.101 29.807 29.700 0.010 0.000 0.755 170 E HN 0.455 nan 8.360 nan 0.000 0.453 171 L N -0.237 120.982 121.223 -0.007 0.000 2.446 171 L HA 0.155 4.494 4.340 -0.002 0.000 0.219 171 L C 2.395 179.257 176.870 -0.013 0.000 1.116 171 L CA 0.341 55.174 54.840 -0.012 0.000 0.844 171 L CB -0.217 41.832 42.059 -0.017 0.000 0.970 171 L HN 0.246 nan 8.230 nan 0.000 0.457 172 G N 1.851 110.642 108.800 -0.015 0.000 2.529 172 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.219 172 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.219 172 G C -0.597 174.297 174.900 -0.010 0.000 1.177 172 G CA 0.826 45.915 45.100 -0.019 0.000 0.773 172 G HN 0.315 nan 8.290 nan 0.000 0.573 173 P HA 0.013 nan 4.420 nan 0.000 0.221 173 P C 1.673 178.973 177.300 0.000 0.000 1.145 173 P CA 1.199 64.299 63.100 -0.001 0.000 0.795 173 P CB 0.099 31.799 31.700 -0.000 0.000 0.775 174 S N -1.946 113.753 115.700 -0.003 0.000 2.575 174 S HA 0.309 4.778 4.470 -0.002 0.000 0.215 174 S C 1.486 176.086 174.600 0.000 0.000 0.966 174 S CA 0.512 58.711 58.200 -0.002 0.000 0.911 174 S CB -0.446 62.750 63.200 -0.006 0.000 0.780 174 S HN 0.316 nan 8.310 nan 0.000 0.514 175 G N 1.683 110.483 108.800 -0.000 0.000 2.136 175 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.242 175 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.242 175 G C -0.034 174.864 174.900 -0.003 0.000 0.989 175 G CA -0.180 44.921 45.100 0.002 0.000 0.682 175 G HN 0.515 nan 8.290 nan 0.000 0.522 176 I N 0.734 121.299 120.570 -0.009 0.000 2.336 176 I HA 0.461 4.630 4.170 -0.002 0.000 0.292 176 I C 0.767 176.871 176.117 -0.022 0.000 0.991 176 I CA -0.815 60.476 61.300 -0.014 0.000 1.227 176 I CB 1.219 39.208 38.000 -0.017 0.000 1.366 176 I HN 0.001 nan 8.210 nan 0.000 0.466 177 R N 4.971 125.455 120.500 -0.027 0.000 2.474 177 R HA 0.741 5.080 4.340 -0.002 0.000 0.295 177 R C -1.227 175.056 176.300 -0.028 0.000 0.980 177 R CA -0.812 55.269 56.100 -0.032 0.000 0.934 177 R CB 2.186 32.460 30.300 -0.043 0.000 1.101 177 R HN 0.332 nan 8.270 nan 0.000 0.469 178 V N 3.164 123.069 119.914 -0.015 0.000 2.525 178 V HA 0.395 4.514 4.120 -0.002 0.000 0.299 178 V C -0.584 175.525 176.094 0.025 0.000 1.034 178 V CA -0.935 61.362 62.300 -0.006 0.000 0.863 178 V CB 1.671 33.492 31.823 -0.003 0.000 0.999 178 V HN 0.788 nan 8.190 nan 0.000 0.423 179 N N 1.866 120.583 118.700 0.029 0.000 2.357 179 N HA 0.622 5.361 4.740 -0.002 0.000 0.284 179 N C -0.879 174.685 175.510 0.090 0.000 1.236 179 N CA -0.515 52.599 53.050 0.106 0.000 0.774 179 N CB 2.613 41.176 38.487 0.127 0.000 1.534 179 N HN 0.737 nan 8.380 nan 0.000 0.478 180 S N 0.037 115.843 115.700 0.176 0.000 2.503 180 S HA 0.671 5.140 4.470 -0.002 0.000 0.301 180 S C -0.297 174.401 174.600 0.162 0.000 1.087 180 S CA -0.754 57.502 58.200 0.093 0.000 1.042 180 S CB 1.155 64.399 63.200 0.074 0.000 1.043 180 S HN 0.419 nan 8.310 nan 0.000 0.489 181 I N 2.345 122.898 120.570 -0.028 0.000 2.377 181 I HA 0.333 4.502 4.170 -0.002 0.000 0.293 181 I C -0.898 175.117 176.117 -0.169 0.000 0.987 181 I CA -0.716 60.609 61.300 0.043 0.000 1.185 181 I CB 1.410 39.413 38.000 0.005 0.000 1.341 181 I HN 0.750 nan 8.210 nan 0.000 0.455 182 H N 5.876 124.970 119.070 0.039 0.000 2.645 182 H HA 0.326 4.881 4.556 -0.001 0.000 0.257 182 H C -2.492 172.837 175.328 0.001 0.000 1.269 182 H CA -1.729 54.316 56.048 -0.004 0.000 1.409 182 H CB 0.503 30.235 29.762 -0.051 0.000 1.434 182 H HN 0.306 nan 8.280 nan 0.000 0.505 183 P HA 0.237 nan 4.420 nan 0.000 0.281 183 P C 0.592 177.918 177.300 0.043 0.000 1.264 183 P CA -0.370 62.770 63.100 0.067 0.000 0.824 183 P CB 2.059 33.806 31.700 0.077 0.000 1.092 184 G N 0.630 109.440 108.800 0.016 0.000 2.829 184 G HA2 0.333 4.292 3.960 -0.002 0.000 0.173 184 G HA3 0.333 4.292 3.960 -0.002 0.000 0.173 184 G C -0.625 174.349 174.900 0.124 0.000 1.476 184 G CA -0.459 44.624 45.100 -0.028 0.000 1.072 184 G HN 0.491 nan 8.290 nan 0.000 0.577 185 L N 0.595 121.959 121.223 0.234 0.000 2.418 185 L HA 0.485 4.824 4.340 -0.002 0.000 0.274 185 L C -0.294 176.632 176.870 0.093 0.000 1.135 185 L CA 0.029 54.991 54.840 0.203 0.000 0.870 185 L CB 0.890 43.073 42.059 0.207 0.000 1.154 185 L HN 0.078 nan 8.230 nan 0.000 0.462 186 V N 5.042 124.992 119.914 0.059 0.000 2.680 186 V HA 0.365 4.484 4.120 -0.002 0.000 0.309 186 V C -0.073 176.024 176.094 0.004 0.000 1.052 186 V CA -1.115 61.206 62.300 0.035 0.000 0.908 186 V CB 1.801 33.652 31.823 0.045 0.000 1.001 186 V HN 0.594 nan 8.190 nan 0.000 0.431 187 K N 3.659 124.058 120.400 -0.003 0.000 2.237 187 K HA 0.380 4.699 4.320 -0.002 0.000 0.283 187 K C 0.200 176.792 176.600 -0.014 0.000 1.080 187 K CA 0.031 56.307 56.287 -0.017 0.000 0.965 187 K CB 0.098 32.590 32.500 -0.013 0.000 1.098 187 K HN 0.956 nan 8.250 nan 0.000 0.434 188 T N -1.611 112.934 114.554 -0.014 0.000 2.841 188 T HA 0.336 4.685 4.350 -0.002 0.000 0.296 188 T C -2.207 172.501 174.700 0.014 0.000 1.166 188 T CA -1.691 60.407 62.100 -0.002 0.000 1.007 188 T CB 1.807 70.677 68.868 0.003 0.000 1.253 188 T HN 0.097 nan 8.240 nan 0.000 0.511 189 P HA -0.070 nan 4.420 nan 0.000 0.222 189 P C 1.507 178.872 177.300 0.107 0.000 1.147 189 P CA 0.808 63.946 63.100 0.062 0.000 0.790 189 P CB 0.008 31.739 31.700 0.052 0.000 0.780 190 M N 0.468 120.122 119.600 0.090 0.000 2.394 190 M HA -0.041 4.438 4.480 -0.002 0.000 0.264 190 M C 0.624 177.012 176.300 0.146 0.000 1.073 190 M CA 1.882 57.261 55.300 0.133 0.000 1.111 190 M CB -0.244 32.413 32.600 0.095 0.000 1.401 190 M HN -0.028 nan 8.290 nan 0.000 0.448 191 T N -3.944 110.603 114.554 -0.011 0.000 3.337 191 T HA 0.154 4.503 4.350 -0.002 0.000 0.299 191 T C 0.223 174.717 174.700 -0.343 0.000 0.998 191 T CA 0.014 61.929 62.100 -0.308 0.000 0.948 191 T CB -0.425 68.278 68.868 -0.276 0.000 1.170 191 T HN 0.417 nan 8.240 nan 0.000 0.508 192 D N 0.796 121.143 120.400 -0.088 0.000 2.348 192 D HA -0.104 4.536 4.640 -0.002 0.000 0.216 192 D C 1.530 177.829 176.300 -0.002 0.000 0.970 192 D CA 0.201 54.180 54.000 -0.034 0.000 0.889 192 D CB -0.444 40.385 40.800 0.049 0.000 0.912 192 D HN 0.784 nan 8.370 nan 0.000 0.524 193 W N 0.583 121.869 121.300 -0.024 0.000 3.290 193 W HA 0.372 5.032 4.660 -0.001 0.000 0.287 193 W C -0.752 175.744 176.519 -0.038 0.000 1.288 193 W CA -0.530 56.798 57.345 -0.028 0.000 1.725 193 W CB -0.445 29.000 29.460 -0.027 0.000 1.103 193 W HN -0.256 nan 8.180 nan 0.000 0.670 194 V N 5.136 124.630 119.914 -0.701 0.000 2.439 194 V HA 0.237 4.356 4.120 -0.002 0.000 0.282 194 V C -1.485 174.408 176.094 -0.336 0.000 1.039 194 V CA -1.892 59.996 62.300 -0.687 0.000 0.913 194 V CB 1.135 32.378 31.823 -0.968 0.000 0.983 194 V HN -0.235 nan 8.190 nan 0.000 0.460 195 P HA 0.106 nan 4.420 nan 0.000 0.264 195 P C 0.483 177.688 177.300 -0.158 0.000 1.193 195 P CA 0.084 63.097 63.100 -0.145 0.000 0.763 195 P CB 0.821 32.457 31.700 -0.107 0.000 0.810 196 E N 1.427 121.563 120.200 -0.107 0.000 2.393 196 E HA -0.177 4.172 4.350 -0.002 0.000 0.201 196 E C 0.592 177.160 176.600 -0.054 0.000 1.025 196 E CA 1.094 57.447 56.400 -0.078 0.000 0.856 196 E CB 0.006 29.679 29.700 -0.045 0.000 0.771 196 E HN 0.601 nan 8.360 nan 0.000 0.526 197 D N -0.120 120.242 120.400 -0.063 0.000 2.670 197 D HA -0.005 4.634 4.640 -0.002 0.000 0.255 197 D C 1.196 177.457 176.300 -0.065 0.000 1.286 197 D CA -0.270 53.710 54.000 -0.032 0.000 0.830 197 D CB -0.130 40.661 40.800 -0.015 0.000 1.065 197 D HN 0.099 nan 8.370 nan 0.000 0.486 198 I N -0.264 120.206 120.570 -0.166 0.000 2.361 198 I HA 0.041 4.210 4.170 -0.002 0.000 0.251 198 I C 0.067 176.028 176.117 -0.259 0.000 1.133 198 I CA 0.947 62.078 61.300 -0.282 0.000 1.413 198 I CB -0.003 37.696 38.000 -0.502 0.000 1.073 198 I HN -0.114 nan 8.210 nan 0.000 0.424 199 F N 0.651 120.585 119.950 -0.026 0.000 2.397 199 F HA 0.359 4.885 4.527 -0.002 0.000 0.331 199 F C 0.584 176.383 175.800 -0.003 0.000 1.090 199 F CA -0.872 57.122 58.000 -0.011 0.000 1.065 199 F CB 0.739 39.734 39.000 -0.008 0.000 1.184 199 F HN -0.158 nan 8.300 nan 0.000 0.499 200 Q N 2.171 122.113 119.800 0.236 0.000 2.307 200 Q HA 0.244 4.583 4.340 -0.002 0.000 0.259 200 Q C -0.221 175.843 176.000 0.107 0.000 0.998 200 Q CA -0.340 55.542 55.803 0.131 0.000 0.923 200 Q CB 1.086 29.888 28.738 0.108 0.000 1.196 200 Q HN 0.682 nan 8.270 nan 0.000 0.416 201 T N -1.876 112.728 114.554 0.084 0.000 2.930 201 T HA 0.633 4.982 4.350 -0.002 0.000 0.290 201 T C 0.612 175.335 174.700 0.038 0.000 1.052 201 T CA -0.457 61.675 62.100 0.053 0.000 1.017 201 T CB 1.728 70.630 68.868 0.057 0.000 1.137 201 T HN 0.448 nan 8.240 nan 0.000 0.511 202 A N 0.615 123.449 122.820 0.024 0.000 1.975 202 A HA 0.294 4.613 4.320 -0.002 0.000 0.215 202 A C 2.059 179.653 177.584 0.017 0.000 1.170 202 A CA 0.356 52.404 52.037 0.019 0.000 0.656 202 A CB -0.744 18.262 19.000 0.011 0.000 0.821 202 A HN 0.809 nan 8.150 nan 0.000 0.449 203 L N -0.969 120.263 121.223 0.016 0.000 2.492 203 L HA 0.155 4.494 4.340 -0.002 0.000 0.223 203 L C 1.547 178.427 176.870 0.018 0.000 1.132 203 L CA 0.537 55.385 54.840 0.014 0.000 0.850 203 L CB -0.474 41.593 42.059 0.013 0.000 0.966 203 L HN 0.540 nan 8.230 nan 0.000 0.454 204 G N 2.050 110.865 108.800 0.024 0.000 2.272 204 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.280 204 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.280 204 G C 0.141 175.055 174.900 0.022 0.000 1.067 204 G CA 0.645 45.759 45.100 0.024 0.000 0.902 204 G HN 0.633 nan 8.290 nan 0.000 0.500 205 R N -2.251 118.265 120.500 0.028 0.000 2.765 205 R HA 0.755 5.094 4.340 -0.002 0.000 0.277 205 R C -0.141 176.179 176.300 0.033 0.000 1.028 205 R CA -0.504 55.610 56.100 0.023 0.000 0.860 205 R CB 0.135 30.445 30.300 0.016 0.000 1.270 205 R HN 1.292 nan 8.270 nan 0.000 0.484 206 A N 0.981 123.816 122.820 0.026 0.000 2.271 206 A HA 0.794 5.113 4.320 -0.002 0.000 0.288 206 A C -0.029 177.571 177.584 0.028 0.000 1.094 206 A CA -0.159 51.899 52.037 0.034 0.000 0.828 206 A CB 0.800 19.808 19.000 0.014 0.000 1.091 206 A HN 0.914 nan 8.150 nan 0.000 0.493 207 A N 0.400 123.240 122.820 0.034 0.000 2.293 207 A HA 0.609 4.928 4.320 -0.002 0.000 0.302 207 A C -0.094 177.503 177.584 0.022 0.000 1.119 207 A CA -0.528 51.527 52.037 0.029 0.000 0.823 207 A CB 0.258 19.281 19.000 0.038 0.000 1.097 207 A HN 0.749 nan 8.150 nan 0.000 0.491 208 E N 1.943 122.155 120.200 0.019 0.000 2.266 208 E HA 0.227 4.576 4.350 -0.002 0.000 0.277 208 E C -1.657 174.956 176.600 0.021 0.000 1.018 208 E CA -2.017 54.391 56.400 0.014 0.000 0.840 208 E CB 0.879 30.585 29.700 0.010 0.000 1.082 208 E HN 0.395 nan 8.360 nan 0.000 0.395 209 P HA -0.177 nan 4.420 nan 0.000 0.217 209 P C 1.441 178.767 177.300 0.043 0.000 1.148 209 P CA 0.786 63.895 63.100 0.015 0.000 0.828 209 P CB 0.316 31.999 31.700 -0.028 0.000 0.783 210 V N 0.633 120.566 119.914 0.031 0.000 2.594 210 V HA -0.206 3.913 4.120 -0.002 0.000 0.253 210 V C 2.225 178.351 176.094 0.053 0.000 1.069 210 V CA 1.845 64.171 62.300 0.044 0.000 1.082 210 V CB -1.050 30.787 31.823 0.023 0.000 0.680 210 V HN 0.085 nan 8.190 nan 0.000 0.469 211 E N -0.615 119.611 120.200 0.045 0.000 2.204 211 E HA -0.143 4.206 4.350 -0.002 0.000 0.194 211 E C 2.095 178.728 176.600 0.055 0.000 0.989 211 E CA 1.410 57.834 56.400 0.040 0.000 0.824 211 E CB -0.002 29.718 29.700 0.032 0.000 0.756 211 E HN 0.586 nan 8.360 nan 0.000 0.477 212 V N 0.248 120.214 119.914 0.087 0.000 2.725 212 V HA -0.116 4.003 4.120 -0.002 0.000 0.247 212 V C 2.107 178.264 176.094 0.105 0.000 1.058 212 V CA 1.114 63.480 62.300 0.110 0.000 1.080 212 V CB 0.140 32.063 31.823 0.167 0.000 0.713 212 V HN 0.151 nan 8.190 nan 0.000 0.465 213 S N 1.027 116.829 115.700 0.170 0.000 2.382 213 S HA -0.178 4.291 4.470 -0.002 0.000 0.228 213 S C 1.892 176.508 174.600 0.026 0.000 1.027 213 S CA 1.338 59.625 58.200 0.145 0.000 0.991 213 S CB -0.406 62.929 63.200 0.226 0.000 0.823 213 S HN 0.604 nan 8.310 nan 0.000 0.469 214 N N 1.470 120.192 118.700 0.036 0.000 2.149 214 N HA -0.066 4.673 4.740 -0.002 0.000 0.188 214 N C 1.578 177.102 175.510 0.023 0.000 1.019 214 N CA 0.731 53.796 53.050 0.024 0.000 0.857 214 N CB -0.512 37.987 38.487 0.020 0.000 0.997 214 N HN 0.266 nan 8.380 nan 0.000 0.426 215 L N 0.775 122.002 121.223 0.008 0.000 2.156 215 L HA 0.026 4.365 4.340 -0.002 0.000 0.208 215 L C 1.976 178.818 176.870 -0.047 0.000 1.095 215 L CA 0.982 55.826 54.840 0.006 0.000 0.770 215 L CB -0.428 41.636 42.059 0.008 0.000 0.914 215 L HN -0.137 nan 8.230 nan 0.000 0.439 216 V N -1.295 118.546 119.914 -0.121 0.000 2.358 216 V HA -0.248 3.871 4.120 -0.002 0.000 0.246 216 V C 2.492 178.507 176.094 -0.131 0.000 1.047 216 V CA 1.593 63.770 62.300 -0.205 0.000 1.035 216 V CB -0.381 31.190 31.823 -0.420 0.000 0.658 216 V HN 0.303 nan 8.190 nan 0.000 0.452 217 V N -0.777 119.095 119.914 -0.069 0.000 2.295 217 V HA -0.304 3.815 4.120 -0.002 0.000 0.246 217 V C 2.223 178.297 176.094 -0.033 0.000 1.049 217 V CA 2.497 64.774 62.300 -0.040 0.000 1.024 217 V CB -0.838 30.983 31.823 -0.002 0.000 0.648 217 V HN 0.660 nan 8.190 nan 0.000 0.447 218 Y N 0.582 120.818 120.300 -0.106 0.000 2.128 218 Y HA -0.228 4.321 4.550 -0.001 0.000 0.284 218 Y C 2.189 177.999 175.900 -0.150 0.000 1.154 218 Y CA 1.701 59.736 58.100 -0.109 0.000 1.149 218 Y CB -0.313 38.083 38.460 -0.107 0.000 0.976 218 Y HN 0.145 nan 8.280 nan 0.000 0.505 219 L N -0.569 120.468 121.223 -0.310 0.000 2.217 219 L HA -0.127 4.212 4.340 -0.002 0.000 0.211 219 L C 2.623 179.316 176.870 -0.295 0.000 1.107 219 L CA 0.902 55.495 54.840 -0.412 0.000 0.783 219 L CB -0.756 41.082 42.059 -0.369 0.000 0.919 219 L HN 0.347 nan 8.230 nan 0.000 0.442 220 A N -0.303 122.391 122.820 -0.210 0.000 1.970 220 A HA -0.037 4.282 4.320 -0.002 0.000 0.216 220 A C 1.598 179.095 177.584 -0.144 0.000 1.170 220 A CA 0.813 52.765 52.037 -0.142 0.000 0.645 220 A CB -0.324 18.617 19.000 -0.097 0.000 0.816 220 A HN 0.452 nan 8.150 nan 0.000 0.447 221 S N -0.132 115.460 115.700 -0.181 0.000 2.624 221 S HA 0.164 4.633 4.470 -0.002 0.000 0.263 221 S C 0.103 174.589 174.600 -0.190 0.000 1.287 221 S CA -0.007 58.096 58.200 -0.160 0.000 0.990 221 S CB 0.536 63.653 63.200 -0.138 0.000 0.950 221 S HN 0.313 nan 8.310 nan 0.000 0.561 222 D N 0.326 120.644 120.400 -0.136 0.000 2.349 222 D HA 0.053 4.692 4.640 -0.002 0.000 0.224 222 D C 1.330 177.561 176.300 -0.117 0.000 1.029 222 D CA 0.390 54.322 54.000 -0.114 0.000 0.879 222 D CB -0.080 40.675 40.800 -0.075 0.000 0.906 222 D HN 0.701 nan 8.370 nan 0.000 0.528 223 E N 0.425 120.531 120.200 -0.157 0.000 2.153 223 E HA -0.101 4.248 4.350 -0.002 0.000 0.194 223 E C 1.441 177.937 176.600 -0.173 0.000 0.988 223 E CA 0.893 57.229 56.400 -0.107 0.000 0.811 223 E CB 0.107 29.790 29.700 -0.029 0.000 0.746 223 E HN 0.118 nan 8.360 nan 0.000 0.466 224 S N 0.265 115.695 115.700 -0.450 0.000 2.685 224 S HA 0.053 4.522 4.470 -0.002 0.000 0.240 224 S C 1.543 176.074 174.600 -0.115 0.000 0.967 224 S CA 0.197 58.169 58.200 -0.380 0.000 1.009 224 S CB 0.073 62.810 63.200 -0.772 0.000 0.776 224 S HN 0.190 nan 8.310 nan 0.000 0.467 225 S N 0.548 116.221 115.700 -0.045 0.000 2.423 225 S HA -0.223 4.246 4.470 -0.002 0.000 0.238 225 S C 1.146 175.820 174.600 0.123 0.000 1.028 225 S CA 0.850 59.065 58.200 0.025 0.000 1.000 225 S CB -0.811 62.412 63.200 0.040 0.000 0.797 225 S HN 0.682 nan 8.310 nan 0.000 0.487 226 Y N 1.772 122.079 120.300 0.010 0.000 2.524 226 Y HA 0.489 5.038 4.550 -0.002 0.000 0.266 226 Y C 0.186 176.125 175.900 0.064 0.000 1.180 226 Y CA -0.934 57.186 58.100 0.033 0.000 1.244 226 Y CB 0.285 38.767 38.460 0.037 0.000 1.125 226 Y HN 0.181 nan 8.280 nan 0.000 0.524 227 S N 0.277 116.018 115.700 0.069 0.000 2.433 227 S HA 0.539 5.008 4.470 -0.002 0.000 0.310 227 S C -0.391 174.242 174.600 0.053 0.000 1.097 227 S CA -0.353 57.913 58.200 0.110 0.000 1.103 227 S CB 1.395 64.815 63.200 0.367 0.000 0.992 227 S HN 0.225 nan 8.310 nan 0.000 0.469 228 T N 1.255 115.816 114.554 0.010 0.000 2.982 228 T HA 0.548 4.897 4.350 -0.002 0.000 0.321 228 T C 0.549 175.257 174.700 0.013 0.000 1.229 228 T CA 0.464 62.568 62.100 0.007 0.000 1.044 228 T CB 0.881 69.717 68.868 -0.054 0.000 1.184 228 T HN 1.090 nan 8.240 nan 0.000 0.477 229 G N 1.702 110.524 108.800 0.037 0.000 2.153 229 G HA2 0.059 4.018 3.960 -0.002 0.000 0.252 229 G HA3 0.059 4.018 3.960 -0.002 0.000 0.252 229 G C 0.273 175.194 174.900 0.036 0.000 0.994 229 G CA 0.390 45.507 45.100 0.027 0.000 0.698 229 G HN 1.287 nan 8.290 nan 0.000 0.521 230 A N -0.667 122.207 122.820 0.090 0.000 2.311 230 A HA 0.823 5.142 4.320 -0.002 0.000 0.334 230 A C -0.037 177.599 177.584 0.086 0.000 1.139 230 A CA -0.473 51.574 52.037 0.018 0.000 0.830 230 A CB 0.960 19.901 19.000 -0.099 0.000 1.234 230 A HN 0.367 nan 8.150 nan 0.000 0.483 231 E N 0.308 120.459 120.200 -0.081 0.000 2.146 231 E HA 0.454 4.803 4.350 -0.002 0.000 0.282 231 E C -1.715 174.793 176.600 -0.153 0.000 0.989 231 E CA 0.195 56.596 56.400 0.000 0.000 0.799 231 E CB 1.001 30.549 29.700 -0.254 0.000 1.088 231 E HN 0.418 nan 8.360 nan 0.000 0.397 232 F N 2.381 122.401 119.950 0.116 0.000 2.375 232 F HA 0.262 4.788 4.527 -0.002 0.000 0.361 232 F C -0.234 175.621 175.800 0.092 0.000 1.117 232 F CA -0.941 57.104 58.000 0.074 0.000 1.037 232 F CB 1.004 40.051 39.000 0.078 0.000 1.192 232 F HN 0.153 nan 8.300 nan 0.000 0.452 233 V N 4.522 124.499 119.914 0.105 0.000 2.465 233 V HA 0.392 4.511 4.120 -0.002 0.000 0.279 233 V C -0.271 175.865 176.094 0.070 0.000 1.045 233 V CA -0.679 61.663 62.300 0.069 0.000 0.938 233 V CB 1.698 33.495 31.823 -0.044 0.000 0.986 233 V HN 0.499 nan 8.190 nan 0.000 0.467 234 V N 5.386 125.343 119.914 0.071 0.000 2.467 234 V HA 0.440 4.559 4.120 -0.002 0.000 0.260 234 V C -0.036 176.074 176.094 0.027 0.000 0.963 234 V CA -0.273 62.057 62.300 0.051 0.000 0.856 234 V CB 1.055 32.919 31.823 0.068 0.000 1.087 234 V HN 1.046 nan 8.190 nan 0.000 0.467 235 D N 2.609 123.007 120.400 -0.004 0.000 2.563 235 D HA 0.241 4.880 4.640 -0.002 0.000 0.237 235 D C 1.274 177.555 176.300 -0.032 0.000 1.282 235 D CA 0.392 54.369 54.000 -0.037 0.000 0.816 235 D CB 0.522 41.262 40.800 -0.101 0.000 1.066 235 D HN 0.976 nan 8.370 nan 0.000 0.501 236 G N 0.287 109.081 108.800 -0.010 0.000 2.187 236 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.261 236 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.261 236 G C 1.214 176.109 174.900 -0.009 0.000 1.000 236 G CA 0.683 45.782 45.100 -0.002 0.000 0.718 236 G HN 1.477 nan 8.290 nan 0.000 0.519 237 G N -2.852 105.932 108.800 -0.026 0.000 2.176 237 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.232 237 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.232 237 G C 1.273 176.150 174.900 -0.039 0.000 0.986 237 G CA 1.360 46.444 45.100 -0.026 0.000 0.643 237 G HN 1.400 nan 8.290 nan 0.000 0.522 238 T N 0.793 115.306 114.554 -0.068 0.000 2.607 238 T HA -0.161 4.188 4.350 -0.002 0.000 0.267 238 T C 2.663 177.306 174.700 -0.096 0.000 1.049 238 T CA 3.214 65.255 62.100 -0.097 0.000 1.162 238 T CB -0.607 68.116 68.868 -0.241 0.000 0.863 238 T HN 1.314 nan 8.240 nan 0.000 0.424 239 V N 0.111 119.954 119.914 -0.118 0.000 3.444 239 V HA 0.370 4.489 4.120 -0.002 0.000 0.271 239 V C 2.219 178.270 176.094 -0.071 0.000 1.188 239 V CA 0.926 63.167 62.300 -0.098 0.000 1.168 239 V CB -1.344 30.410 31.823 -0.117 0.000 0.810 239 V HN 0.434 nan 8.190 nan 0.000 0.500 240 A N 0.449 123.234 122.820 -0.058 0.000 2.123 240 A HA 0.573 4.892 4.320 -0.002 0.000 0.214 240 A C 1.387 178.956 177.584 -0.026 0.000 1.152 240 A CA 0.845 52.857 52.037 -0.042 0.000 0.728 240 A CB -0.507 18.473 19.000 -0.034 0.000 0.814 240 A HN 0.813 nan 8.150 nan 0.000 0.464 241 G N -1.215 107.571 108.800 -0.023 0.000 2.511 241 G HA2 0.551 4.511 3.960 -0.002 0.000 0.318 241 G HA3 0.551 4.511 3.960 -0.002 0.000 0.318 241 G C -0.660 174.208 174.900 -0.053 0.000 1.210 241 G CA -0.793 44.302 45.100 -0.009 0.000 0.969 241 G HN 0.173 nan 8.290 nan 0.000 0.484 242 L N 0.733 121.892 121.223 -0.106 0.000 2.375 242 L HA 0.522 4.861 4.340 -0.002 0.000 0.271 242 L C 1.011 177.639 176.870 -0.403 0.000 1.107 242 L CA -0.809 53.886 54.840 -0.242 0.000 0.806 242 L CB 1.569 43.454 42.059 -0.290 0.000 1.146 242 L HN 0.583 nan 8.230 nan 0.000 0.447 243 A N 3.028 125.684 122.820 -0.273 0.000 2.438 243 A HA 0.253 4.572 4.320 -0.002 0.000 0.280 243 A C -0.285 177.142 177.584 -0.262 0.000 1.160 243 A CA -0.140 51.787 52.037 -0.184 0.000 0.821 243 A CB -0.528 18.435 19.000 -0.063 0.000 1.101 243 A HN 0.651 nan 8.150 nan 0.000 0.515 244 H N 1.765 120.851 119.070 0.027 0.000 2.630 244 H HA 0.458 5.014 4.556 -0.000 0.000 0.343 244 H C -0.211 175.130 175.328 0.023 0.000 1.232 244 H CA -0.777 55.284 56.048 0.022 0.000 1.294 244 H CB 1.368 31.141 29.762 0.018 0.000 1.746 244 H HN 0.693 nan 8.280 nan 0.000 0.593 245 N N 0.000 118.802 118.700 0.170 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 245 N CA 0.000 53.105 53.050 0.091 0.000 0.885 245 N CB 0.000 38.526 38.487 0.066 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667