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 1gqn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTVTVKNLI IGEGMPKIIV SLMGRDINSV KAEALAYREA TFDILEWRVD DATA SEQUENCE HFMDIASTQS VLTAARVIRD AMPDIPLLFT FRSAKEGGEQ TITTQHYLTL DATA SEQUENCE NRAAIDSGLV DMIDLELFTG DADVKATVDY AHAHNVYVVM SNHDFHQTPS DATA SEQUENCE AEEMVSRLRK MQALGADIPK IAVMPQSKHD VLTLLTATLE MQQHYADRPV DATA SEQUENCE ITMSMAKEGV ISRLAGEVFG SAATFGAVKQ ASAPGQIAVN DLRSVLMILH DATA SEQUENCE NA 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 K N 3.212 123.617 120.400 0.009 0.000 2.284 2 K HA 0.647 5.949 4.320 1.637 0.000 0.287 2 K C -0.182 176.411 176.600 -0.011 0.000 1.081 2 K CA 0.092 56.380 56.287 0.002 0.000 0.910 2 K CB 0.661 33.168 32.500 0.012 0.000 1.088 2 K HN 0.744 nan 8.250 nan 0.000 0.478 3 T N -0.033 114.507 114.554 -0.024 0.000 2.754 3 T HA 0.342 5.674 4.350 1.637 0.000 0.286 3 T C -0.075 174.575 174.700 -0.084 0.000 0.997 3 T CA -0.911 61.162 62.100 -0.046 0.000 0.982 3 T CB 1.034 69.876 68.868 -0.044 0.000 1.027 3 T HN 0.187 nan 8.240 nan 0.000 0.529 4 V N 1.438 121.269 119.914 -0.138 0.000 2.407 4 V HA 0.414 5.516 4.120 1.637 0.000 0.291 4 V C 0.073 176.004 176.094 -0.271 0.000 1.018 4 V CA -0.749 61.381 62.300 -0.282 0.000 0.842 4 V CB 1.600 33.191 31.823 -0.387 0.000 0.996 4 V HN 1.132 nan 8.190 nan 0.000 0.426 5 T N 4.728 119.131 114.554 -0.253 0.000 2.749 5 T HA 0.531 5.863 4.350 1.637 0.000 0.287 5 T C -0.541 174.083 174.700 -0.126 0.000 0.970 5 T CA -0.243 61.774 62.100 -0.139 0.000 0.980 5 T CB 1.428 70.264 68.868 -0.052 0.000 0.924 5 T HN 0.531 nan 8.240 nan 0.000 0.456 6 V N 5.220 125.089 119.914 -0.074 0.000 2.525 6 V HA 0.564 5.666 4.120 1.637 0.000 0.299 6 V C 0.103 176.214 176.094 0.029 0.000 1.034 6 V CA -0.430 61.882 62.300 0.021 0.000 0.863 6 V CB 0.732 32.571 31.823 0.028 0.000 0.999 6 V HN 0.999 nan 8.190 nan 0.000 0.423 7 K N 4.077 124.510 120.400 0.054 0.000 1.844 7 K HA -0.300 5.002 4.320 1.637 0.000 0.160 7 K C 0.254 176.862 176.600 0.013 0.000 1.448 7 K CA 2.161 58.468 56.287 0.034 0.000 0.446 7 K CB -0.796 31.724 32.500 0.032 0.000 0.635 7 K HN 0.892 nan 8.250 nan 0.000 0.848 8 N N 0.695 119.395 118.700 -0.000 0.000 2.380 8 N HA 0.249 5.971 4.740 1.637 0.000 0.255 8 N C -1.075 174.422 175.510 -0.021 0.000 1.158 8 N CA -0.213 52.831 53.050 -0.010 0.000 0.878 8 N CB 0.309 38.788 38.487 -0.013 0.000 1.138 8 N HN 0.162 nan 8.380 nan 0.000 0.509 9 L N 1.012 122.221 121.223 -0.023 0.000 2.307 9 L HA 0.545 5.867 4.340 1.637 0.000 0.284 9 L C -0.991 175.850 176.870 -0.050 0.000 1.023 9 L CA -0.557 54.262 54.840 -0.035 0.000 0.810 9 L CB 0.964 43.005 42.059 -0.029 0.000 1.231 9 L HN 0.057 nan 8.230 nan 0.000 0.423 10 I N 6.466 127.004 120.570 -0.053 0.000 2.328 10 I HA 0.331 5.484 4.170 1.637 0.000 0.287 10 I C -0.442 175.635 176.117 -0.067 0.000 1.012 10 I CA -0.299 60.964 61.300 -0.062 0.000 1.195 10 I CB 1.020 38.991 38.000 -0.049 0.000 1.350 10 I HN 0.493 nan 8.210 nan 0.000 0.464 11 I N 5.736 126.256 120.570 -0.083 0.000 2.342 11 I HA 0.423 5.575 4.170 1.637 0.000 0.291 11 I C 1.096 177.177 176.117 -0.060 0.000 1.010 11 I CA 0.163 61.420 61.300 -0.072 0.000 1.308 11 I CB 1.291 39.240 38.000 -0.085 0.000 1.400 11 I HN 0.895 nan 8.210 nan 0.000 0.488 12 G N 4.044 112.819 108.800 -0.042 0.000 2.184 12 G HA2 -0.151 4.791 3.960 1.637 0.000 0.206 12 G HA3 -0.151 4.791 3.960 1.637 0.000 0.206 12 G C -0.140 174.746 174.900 -0.024 0.000 0.995 12 G CA -0.593 44.490 45.100 -0.027 0.000 0.651 12 G HN 0.597 nan 8.290 nan 0.000 0.511 13 E N -0.596 119.585 120.200 -0.031 0.000 2.367 13 E HA 0.558 5.890 4.350 1.637 0.000 0.273 13 E C 0.724 177.302 176.600 -0.037 0.000 0.903 13 E CA -0.302 56.083 56.400 -0.025 0.000 0.764 13 E CB 2.217 31.903 29.700 -0.024 0.000 1.252 13 E HN 1.386 nan 8.360 nan 0.000 0.446 14 G N 1.747 110.533 108.800 -0.024 0.000 2.569 14 G HA2 -0.315 4.627 3.960 1.637 0.000 0.259 14 G HA3 -0.315 4.627 3.960 1.637 0.000 0.259 14 G C -0.014 174.807 174.900 -0.131 0.000 1.263 14 G CA -0.159 44.898 45.100 -0.073 0.000 0.928 14 G HN 0.458 nan 8.290 nan 0.000 0.572 15 M N 1.994 121.422 119.600 -0.286 0.000 2.240 15 M HA 0.288 5.750 4.480 1.637 0.000 0.333 15 M C -1.812 174.422 176.300 -0.110 0.000 1.110 15 M CA -1.055 54.114 55.300 -0.218 0.000 1.173 15 M CB 0.464 32.898 32.600 -0.277 0.000 1.458 15 M HN 0.319 nan 8.290 nan 0.000 0.458 16 P HA -0.018 nan 4.420 nan 0.000 0.265 16 P C -1.079 176.189 177.300 -0.054 0.000 1.187 16 P CA 0.205 63.280 63.100 -0.042 0.000 0.766 16 P CB 0.331 32.022 31.700 -0.015 0.000 0.820 17 K N 2.790 123.156 120.400 -0.058 0.000 2.144 17 K HA 0.394 5.696 4.320 1.637 0.000 0.270 17 K C 0.243 176.799 176.600 -0.073 0.000 1.005 17 K CA -0.432 55.819 56.287 -0.060 0.000 0.932 17 K CB 0.573 33.038 32.500 -0.059 0.000 1.021 17 K HN 0.427 nan 8.250 nan 0.000 0.462 18 I N 3.881 124.427 120.570 -0.040 0.000 2.315 18 I HA 0.273 5.425 4.170 1.637 0.000 0.291 18 I C 0.189 176.268 176.117 -0.062 0.000 1.006 18 I CA -0.544 60.729 61.300 -0.044 0.000 1.265 18 I CB 0.592 38.607 38.000 0.024 0.000 1.387 18 I HN 0.276 nan 8.210 nan 0.000 0.475 19 I N 7.127 127.551 120.570 -0.243 0.000 2.392 19 I HA 0.425 5.578 4.170 1.637 0.000 0.295 19 I C -0.178 175.802 176.117 -0.227 0.000 0.985 19 I CA -0.827 60.284 61.300 -0.314 0.000 1.221 19 I CB 1.788 39.336 38.000 -0.753 0.000 1.366 19 I HN 0.308 nan 8.210 nan 0.000 0.467 20 V N 1.464 121.229 119.914 -0.248 0.000 2.914 20 V HA 0.674 5.776 4.120 1.637 0.000 0.314 20 V C -0.341 175.727 176.094 -0.044 0.000 1.084 20 V CA -0.461 61.694 62.300 -0.242 0.000 0.963 20 V CB 1.798 33.243 31.823 -0.629 0.000 1.025 20 V HN 0.667 nan 8.190 nan 0.000 0.432 21 S N 3.601 119.358 115.700 0.095 0.000 2.454 21 S HA 0.721 6.173 4.470 1.637 0.000 0.306 21 S C -0.586 174.108 174.600 0.155 0.000 1.100 21 S CA -0.453 57.827 58.200 0.133 0.000 1.087 21 S CB 1.389 64.657 63.200 0.114 0.000 1.019 21 S HN 0.917 nan 8.310 nan 0.000 0.480 22 L N 4.088 125.343 121.223 0.053 0.000 2.309 22 L HA 0.669 5.991 4.340 1.637 0.000 0.282 22 L C -1.089 175.770 176.870 -0.017 0.000 1.036 22 L CA -0.348 54.400 54.840 -0.153 0.000 0.806 22 L CB 0.744 42.627 42.059 -0.294 0.000 1.220 22 L HN 0.674 nan 8.230 nan 0.000 0.429 23 M N 5.066 124.608 119.600 -0.097 0.000 2.182 23 M HA 0.512 5.974 4.480 1.637 0.000 0.266 23 M C -0.568 175.726 176.300 -0.009 0.000 0.989 23 M CA -0.394 54.826 55.300 -0.134 0.000 1.003 23 M CB 1.958 34.278 32.600 -0.467 0.000 1.812 23 M HN 0.673 nan 8.290 nan 0.000 0.472 24 G N 1.579 110.484 108.800 0.175 0.000 2.719 24 G HA2 0.553 5.495 3.960 1.637 0.000 0.298 24 G HA3 0.553 5.495 3.960 1.637 0.000 0.298 24 G C -0.140 174.940 174.900 0.300 0.000 1.411 24 G CA -0.720 44.492 45.100 0.187 0.000 0.991 24 G HN 0.834 nan 8.290 nan 0.000 0.509 25 R N -0.030 120.575 120.500 0.175 0.000 2.240 25 R HA 0.201 5.523 4.340 1.637 0.000 0.203 25 R C -0.028 176.239 176.300 -0.056 0.000 1.011 25 R CA 0.893 57.048 56.100 0.092 0.000 1.007 25 R CB 0.034 30.342 30.300 0.013 0.000 0.911 25 R HN 0.656 nan 8.270 nan 0.000 0.468 26 D N -1.724 118.715 120.400 0.065 0.000 2.677 26 D HA 0.139 5.762 4.640 1.637 0.000 0.298 26 D C 0.833 177.310 176.300 0.295 0.000 1.250 26 D CA -0.846 53.151 54.000 -0.004 0.000 0.888 26 D CB 0.358 41.115 40.800 -0.072 0.000 1.397 26 D HN -0.320 nan 8.370 nan 0.000 0.461 27 I N 0.123 120.879 120.570 0.311 0.000 2.151 27 I HA -0.247 4.905 4.170 1.637 0.000 0.243 27 I C 1.504 177.685 176.117 0.108 0.000 1.080 27 I CA 1.306 62.745 61.300 0.231 0.000 1.339 27 I CB -1.268 36.830 38.000 0.163 0.000 1.039 27 I HN 0.433 nan 8.210 nan 0.000 0.409 28 N N 1.045 119.789 118.700 0.074 0.000 2.166 28 N HA -0.134 5.588 4.740 1.637 0.000 0.186 28 N C 2.084 177.614 175.510 0.034 0.000 1.019 28 N CA 1.797 54.871 53.050 0.041 0.000 0.856 28 N CB -0.316 38.189 38.487 0.030 0.000 0.993 28 N HN 0.495 nan 8.380 nan 0.000 0.426 29 S N -0.013 115.717 115.700 0.051 0.000 2.406 29 S HA -0.004 5.448 4.470 1.637 0.000 0.228 29 S C 2.158 176.770 174.600 0.021 0.000 1.020 29 S CA 0.603 58.827 58.200 0.039 0.000 0.965 29 S CB -0.588 62.643 63.200 0.052 0.000 0.798 29 S HN 0.004 nan 8.310 nan 0.000 0.488 30 V N 2.385 122.324 119.914 0.042 0.000 2.343 30 V HA -0.145 4.958 4.120 1.637 0.000 0.247 30 V C 2.792 178.818 176.094 -0.113 0.000 1.051 30 V CA 2.175 64.444 62.300 -0.052 0.000 1.036 30 V CB -0.718 31.062 31.823 -0.071 0.000 0.654 30 V HN 0.575 nan 8.190 nan 0.000 0.451 31 K N 0.111 120.472 120.400 -0.064 0.000 2.057 31 K HA -0.153 5.149 4.320 1.637 0.000 0.206 31 K C 2.200 178.773 176.600 -0.044 0.000 1.050 31 K CA 1.486 57.736 56.287 -0.062 0.000 0.935 31 K CB -0.295 32.187 32.500 -0.031 0.000 0.715 31 K HN 0.423 nan 8.250 nan 0.000 0.439 32 A N 1.511 124.317 122.820 -0.023 0.000 1.902 32 A HA -0.158 5.144 4.320 1.637 0.000 0.217 32 A C 1.888 179.464 177.584 -0.012 0.000 1.181 32 A CA 1.484 53.517 52.037 -0.006 0.000 0.623 32 A CB -0.373 18.632 19.000 0.008 0.000 0.818 32 A HN 0.341 nan 8.150 nan 0.000 0.443 33 E N -0.037 120.125 120.200 -0.063 0.000 2.072 33 E HA -0.111 5.221 4.350 1.637 0.000 0.191 33 E C 2.370 178.866 176.600 -0.174 0.000 0.985 33 E CA 1.185 57.503 56.400 -0.137 0.000 0.801 33 E CB -0.619 28.907 29.700 -0.289 0.000 0.750 33 E HN 0.568 nan 8.360 nan 0.000 0.452 34 A N 1.331 124.046 122.820 -0.175 0.000 1.940 34 A HA -0.142 5.160 4.320 1.637 0.000 0.219 34 A C 2.357 179.960 177.584 0.032 0.000 1.176 34 A CA 1.099 53.077 52.037 -0.099 0.000 0.631 34 A CB -0.675 18.253 19.000 -0.119 0.000 0.814 34 A HN 0.172 nan 8.150 nan 0.000 0.446 35 L N -1.161 120.076 121.223 0.023 0.000 2.156 35 L HA -0.112 5.210 4.340 1.637 0.000 0.208 35 L C 3.000 179.929 176.870 0.098 0.000 1.095 35 L CA 0.811 55.682 54.840 0.052 0.000 0.770 35 L CB -0.464 41.612 42.059 0.029 0.000 0.914 35 L HN 0.440 nan 8.230 nan 0.000 0.439 36 A N -0.781 122.120 122.820 0.136 0.000 1.897 36 A HA -0.185 5.117 4.320 1.637 0.000 0.215 36 A C 1.990 179.739 177.584 0.276 0.000 1.181 36 A CA 1.086 53.232 52.037 0.182 0.000 0.620 36 A CB -0.655 18.468 19.000 0.204 0.000 0.821 36 A HN 0.305 nan 8.150 nan 0.000 0.443 37 Y N 0.837 121.188 120.300 0.084 0.000 2.352 37 Y HA -0.135 5.396 4.550 1.635 0.000 0.292 37 Y C 2.427 178.475 175.900 0.245 0.000 1.136 37 Y CA 1.160 59.367 58.100 0.178 0.000 1.227 37 Y CB -0.372 38.184 38.460 0.159 0.000 0.991 37 Y HN 0.542 nan 8.280 nan 0.000 0.545 38 R N 0.647 121.317 120.500 0.283 0.000 2.339 38 R HA -0.048 5.274 4.340 1.637 0.000 0.199 38 R C 0.428 176.767 176.300 0.065 0.000 1.018 38 R CA 1.110 57.293 56.100 0.138 0.000 1.036 38 R CB -0.457 29.893 30.300 0.084 0.000 0.899 38 R HN 0.303 nan 8.270 nan 0.000 0.473 39 E N 0.730 120.984 120.200 0.091 0.000 2.496 39 E HA 0.267 5.599 4.350 1.637 0.000 0.200 39 E C -0.594 176.027 176.600 0.034 0.000 1.016 39 E CA -0.301 56.124 56.400 0.041 0.000 0.962 39 E CB 1.185 30.909 29.700 0.040 0.000 1.071 39 E HN 0.441 nan 8.360 nan 0.000 0.457 40 A N 0.311 123.165 122.820 0.057 0.000 2.423 40 A HA 0.616 5.918 4.320 1.637 0.000 0.304 40 A C -0.272 177.290 177.584 -0.036 0.000 1.104 40 A CA -0.608 51.470 52.037 0.069 0.000 0.757 40 A CB 1.540 20.620 19.000 0.133 0.000 1.313 40 A HN 0.010 nan 8.150 nan 0.000 0.423 41 T N 2.112 116.651 114.554 -0.025 0.000 2.743 41 T HA 0.641 5.973 4.350 1.637 0.000 0.292 41 T C -0.841 173.832 174.700 -0.045 0.000 0.972 41 T CA 0.203 62.219 62.100 -0.140 0.000 0.967 41 T CB -0.515 68.307 68.868 -0.076 0.000 0.926 41 T HN 0.726 nan 8.240 nan 0.000 0.459 42 F N 0.077 120.004 119.950 -0.038 0.000 2.779 42 F HA 0.588 6.099 4.527 1.640 0.000 0.316 42 F C -0.167 175.612 175.800 -0.036 0.000 1.164 42 F CA -1.287 56.686 58.000 -0.044 0.000 0.924 42 F CB 0.773 39.743 39.000 -0.050 0.000 1.348 42 F HN 0.227 nan 8.300 nan 0.000 0.467 43 D N 0.466 120.999 120.400 0.222 0.000 2.379 43 D HA 0.300 5.922 4.640 1.637 0.000 0.218 43 D C 0.154 176.548 176.300 0.157 0.000 1.006 43 D CA 1.221 55.277 54.000 0.093 0.000 0.893 43 D CB 1.277 42.095 40.800 0.030 0.000 1.019 43 D HN 0.343 nan 8.370 nan 0.000 0.503 44 I N 1.311 122.040 120.570 0.264 0.000 2.569 44 I HA 0.193 5.346 4.170 1.637 0.000 0.290 44 I C -1.228 175.028 176.117 0.230 0.000 1.088 44 I CA -0.982 60.435 61.300 0.195 0.000 1.047 44 I CB 3.046 41.074 38.000 0.047 0.000 1.237 44 I HN -0.234 nan 8.210 nan 0.000 0.421 45 L N 6.362 127.739 121.223 0.255 0.000 2.272 45 L HA 0.445 5.767 4.340 1.637 0.000 0.289 45 L C -0.107 176.846 176.870 0.139 0.000 1.032 45 L CA 0.142 55.086 54.840 0.173 0.000 0.810 45 L CB 1.161 43.384 42.059 0.272 0.000 1.205 45 L HN 0.619 nan 8.230 nan 0.000 0.422 46 E N 4.609 124.874 120.200 0.109 0.000 2.174 46 E HA 0.156 5.488 4.350 1.637 0.000 0.282 46 E C -1.728 174.992 176.600 0.201 0.000 0.992 46 E CA -0.762 55.734 56.400 0.161 0.000 0.803 46 E CB 0.714 30.523 29.700 0.182 0.000 1.090 46 E HN 0.656 nan 8.360 nan 0.000 0.396 47 W N 6.400 127.687 121.300 -0.022 0.000 2.316 47 W HA 0.298 5.943 4.660 1.641 0.000 0.308 47 W C -0.762 175.666 176.519 -0.152 0.000 1.106 47 W CA -1.325 55.963 57.345 -0.095 0.000 1.262 47 W CB 0.813 30.219 29.460 -0.090 0.000 1.233 47 W HN 0.453 nan 8.180 nan 0.000 0.447 48 R N 5.959 126.350 120.500 -0.180 0.000 2.608 48 R HA 0.095 5.417 4.340 1.637 0.000 0.277 48 R C 0.871 176.800 176.300 -0.618 0.000 1.341 48 R CA -0.079 55.815 56.100 -0.343 0.000 1.199 48 R CB 0.100 30.301 30.300 -0.165 0.000 1.156 48 R HN 0.557 nan 8.270 nan 0.000 0.558 49 V N 1.699 120.991 119.914 -1.037 0.000 2.594 49 V HA -0.234 4.868 4.120 1.637 0.000 0.253 49 V C 1.908 177.721 176.094 -0.468 0.000 1.069 49 V CA 2.043 63.683 62.300 -1.099 0.000 1.082 49 V CB -0.438 30.613 31.823 -1.287 0.000 0.680 49 V HN 0.633 nan 8.190 nan 0.000 0.469 50 D N -0.946 119.064 120.400 -0.650 0.000 2.378 50 D HA -0.222 5.400 4.640 1.637 0.000 0.222 50 D C 1.599 177.713 176.300 -0.310 0.000 0.980 50 D CA 1.023 54.559 54.000 -0.775 0.000 0.907 50 D CB -0.425 39.611 40.800 -1.274 0.000 0.899 50 D HN 0.575 nan 8.370 nan 0.000 0.527 51 H N -1.049 117.899 119.070 -0.203 0.000 2.563 51 H HA 0.070 5.608 4.556 1.636 0.000 0.264 51 H C -0.054 175.318 175.328 0.073 0.000 0.957 51 H CA -0.266 55.744 56.048 -0.063 0.000 1.173 51 H CB 0.243 29.989 29.762 -0.026 0.000 1.420 51 H HN 0.091 nan 8.280 nan 0.000 0.551 52 F N 1.783 121.764 119.950 0.052 0.000 2.456 52 F HA -0.018 5.490 4.527 1.635 0.000 0.358 52 F C 1.261 177.112 175.800 0.085 0.000 1.095 52 F CA -0.456 57.614 58.000 0.116 0.000 1.216 52 F CB 0.837 39.938 39.000 0.167 0.000 1.125 52 F HN -0.103 nan 8.300 nan 0.000 0.549 53 M N 2.454 121.871 119.600 -0.306 0.000 2.200 53 M HA -0.088 5.375 4.480 1.637 0.000 0.265 53 M C 0.847 177.041 176.300 -0.177 0.000 1.066 53 M CA 1.088 56.264 55.300 -0.206 0.000 1.127 53 M CB -0.874 31.598 32.600 -0.213 0.000 1.379 53 M HN 0.506 nan 8.290 nan 0.000 0.420 54 D N 1.285 121.459 120.400 -0.376 0.000 3.134 54 D HA 0.167 5.789 4.640 1.637 0.000 0.248 54 D C 1.245 177.700 176.300 0.258 0.000 1.273 54 D CA -0.061 53.908 54.000 -0.051 0.000 0.904 54 D CB -0.395 40.355 40.800 -0.084 0.000 1.089 54 D HN 0.367 nan 8.370 nan 0.000 0.478 55 I N -2.364 118.386 120.570 0.300 0.000 3.001 55 I HA 0.030 5.183 4.170 1.637 0.000 0.268 55 I C 1.977 178.341 176.117 0.412 0.000 1.267 55 I CA 0.351 61.880 61.300 0.383 0.000 1.472 55 I CB -0.151 38.051 38.000 0.336 0.000 1.089 55 I HN 0.047 nan 8.210 nan 0.000 0.468 56 A N 0.580 123.563 122.820 0.271 0.000 2.067 56 A HA -0.030 5.272 4.320 1.637 0.000 0.219 56 A C 1.700 179.350 177.584 0.110 0.000 1.158 56 A CA 1.078 53.200 52.037 0.140 0.000 0.661 56 A CB -0.369 18.651 19.000 0.034 0.000 0.801 56 A HN 0.451 nan 8.150 nan 0.000 0.452 57 S N -0.500 115.303 115.700 0.172 0.000 2.423 57 S HA 0.331 5.783 4.470 1.637 0.000 0.317 57 S C 1.034 175.754 174.600 0.198 0.000 1.065 57 S CA 0.041 58.332 58.200 0.152 0.000 1.111 57 S CB 0.465 63.748 63.200 0.139 0.000 0.968 57 S HN 0.366 nan 8.310 nan 0.000 0.474 58 T N 4.458 119.109 114.554 0.162 0.000 2.720 58 T HA -0.126 5.206 4.350 1.637 0.000 0.268 58 T C 1.892 176.675 174.700 0.138 0.000 1.037 58 T CA 1.349 63.541 62.100 0.153 0.000 1.144 58 T CB -0.184 68.745 68.868 0.102 0.000 0.864 58 T HN 0.536 nan 8.240 nan 0.000 0.444 59 Q N 0.750 120.620 119.800 0.116 0.000 2.124 59 Q HA -0.002 5.320 4.340 1.637 0.000 0.202 59 Q C 2.705 178.792 176.000 0.144 0.000 0.977 59 Q CA 1.149 57.015 55.803 0.104 0.000 0.850 59 Q CB -0.649 28.138 28.738 0.081 0.000 0.901 59 Q HN 0.450 nan 8.270 nan 0.000 0.429 60 S N -0.145 115.676 115.700 0.202 0.000 2.368 60 S HA -0.098 5.354 4.470 1.637 0.000 0.225 60 S C 2.092 176.880 174.600 0.314 0.000 1.030 60 S CA 1.122 59.503 58.200 0.301 0.000 0.999 60 S CB -0.187 63.258 63.200 0.408 0.000 0.844 60 S HN 0.161 nan 8.310 nan 0.000 0.459 61 V N 2.228 122.318 119.914 0.292 0.000 2.295 61 V HA -0.150 4.952 4.120 1.637 0.000 0.246 61 V C 2.135 178.355 176.094 0.211 0.000 1.049 61 V CA 1.528 63.945 62.300 0.195 0.000 1.024 61 V CB -0.700 31.277 31.823 0.257 0.000 0.648 61 V HN 0.439 nan 8.190 nan 0.000 0.447 62 L N -0.531 120.790 121.223 0.164 0.000 2.201 62 L HA -0.150 5.173 4.340 1.637 0.000 0.212 62 L C 2.548 179.447 176.870 0.048 0.000 1.105 62 L CA 1.594 56.497 54.840 0.105 0.000 0.775 62 L CB -0.924 41.175 42.059 0.065 0.000 0.913 62 L HN 0.357 nan 8.230 nan 0.000 0.440 63 T N -0.084 114.502 114.554 0.053 0.000 2.777 63 T HA -0.102 5.230 4.350 1.637 0.000 0.266 63 T C 2.038 176.713 174.700 -0.042 0.000 1.040 63 T CA 1.294 63.410 62.100 0.027 0.000 1.141 63 T CB -0.083 68.828 68.868 0.071 0.000 0.868 63 T HN 0.441 nan 8.240 nan 0.000 0.444 64 A N 1.330 124.098 122.820 -0.086 0.000 1.930 64 A HA 0.200 5.503 4.320 1.637 0.000 0.217 64 A C 2.604 179.866 177.584 -0.537 0.000 1.175 64 A CA 1.721 53.571 52.037 -0.312 0.000 0.627 64 A CB -0.989 17.706 19.000 -0.509 0.000 0.815 64 A HN 0.491 nan 8.150 nan 0.000 0.443 65 A N -0.237 122.334 122.820 -0.416 0.000 1.933 65 A HA -0.182 5.120 4.320 1.637 0.000 0.218 65 A C 2.239 179.704 177.584 -0.199 0.000 1.175 65 A CA 1.760 53.604 52.037 -0.323 0.000 0.628 65 A CB -0.477 18.570 19.000 0.078 0.000 0.814 65 A HN 0.551 nan 8.150 nan 0.000 0.444 66 R N -0.520 119.906 120.500 -0.123 0.000 2.092 66 R HA -0.067 5.255 4.340 1.637 0.000 0.231 66 R C 1.905 178.145 176.300 -0.101 0.000 1.119 66 R CA 1.471 57.523 56.100 -0.080 0.000 0.970 66 R CB -0.362 29.914 30.300 -0.041 0.000 0.864 66 R HN 0.302 nan 8.270 nan 0.000 0.440 67 V N 1.249 121.080 119.914 -0.138 0.000 2.287 67 V HA -0.286 4.816 4.120 1.637 0.000 0.248 67 V C 2.277 178.282 176.094 -0.148 0.000 1.053 67 V CA 1.997 64.220 62.300 -0.129 0.000 1.027 67 V CB -0.319 31.422 31.823 -0.136 0.000 0.646 67 V HN 0.339 nan 8.190 nan 0.000 0.447 68 I N -0.403 120.026 120.570 -0.236 0.000 2.179 68 I HA -0.237 4.915 4.170 1.637 0.000 0.242 68 I C 2.715 178.770 176.117 -0.104 0.000 1.088 68 I CA 1.565 62.738 61.300 -0.212 0.000 1.357 68 I CB -0.461 37.337 38.000 -0.338 0.000 1.051 68 I HN 0.226 nan 8.210 nan 0.000 0.409 69 R N 1.474 121.920 120.500 -0.089 0.000 2.081 69 R HA -0.167 5.155 4.340 1.637 0.000 0.235 69 R C 1.671 177.954 176.300 -0.028 0.000 1.131 69 R CA 1.757 57.835 56.100 -0.036 0.000 0.960 69 R CB -0.705 29.581 30.300 -0.024 0.000 0.856 69 R HN 0.302 nan 8.270 nan 0.000 0.436 70 D N -0.221 120.155 120.400 -0.039 0.000 2.183 70 D HA -0.034 5.588 4.640 1.637 0.000 0.203 70 D C 1.545 177.833 176.300 -0.021 0.000 0.969 70 D CA 1.489 55.474 54.000 -0.026 0.000 0.842 70 D CB -0.211 40.572 40.800 -0.027 0.000 0.957 70 D HN 0.356 nan 8.370 nan 0.000 0.484 71 A N -0.110 122.693 122.820 -0.028 0.000 2.014 71 A HA 0.026 5.328 4.320 1.637 0.000 0.218 71 A C 1.296 178.881 177.584 0.002 0.000 1.163 71 A CA 0.749 52.778 52.037 -0.014 0.000 0.652 71 A CB -0.053 18.936 19.000 -0.019 0.000 0.808 71 A HN 0.163 nan 8.150 nan 0.000 0.449 72 M N -0.226 119.377 119.600 0.005 0.000 2.073 72 M HA 0.214 5.676 4.480 1.637 0.000 0.218 72 M C -2.261 174.047 176.300 0.013 0.000 0.949 72 M CA -1.398 53.912 55.300 0.017 0.000 0.722 72 M CB 2.231 34.863 32.600 0.054 0.000 1.762 72 M HN -0.007 nan 8.290 nan 0.000 0.348 73 P HA -0.110 nan 4.420 nan 0.000 0.218 73 P C 0.146 177.451 177.300 0.008 0.000 1.149 73 P CA 1.415 64.517 63.100 0.004 0.000 0.817 73 P CB 0.252 31.951 31.700 -0.002 0.000 0.785 74 D N -1.022 119.378 120.400 0.001 0.000 2.363 74 D HA 0.125 5.748 4.640 1.637 0.000 0.214 74 D C 0.611 176.914 176.300 0.006 0.000 1.093 74 D CA -0.274 53.726 54.000 0.001 0.000 0.837 74 D CB 0.244 41.035 40.800 -0.014 0.000 0.948 74 D HN 0.207 nan 8.370 nan 0.000 0.507 75 I N 1.646 122.229 120.570 0.021 0.000 2.440 75 I HA 0.214 5.366 4.170 1.637 0.000 0.294 75 I C -2.400 173.764 176.117 0.078 0.000 0.995 75 I CA -2.432 58.894 61.300 0.043 0.000 1.306 75 I CB 1.163 39.211 38.000 0.081 0.000 1.407 75 I HN -0.313 nan 8.210 nan 0.000 0.501 76 P HA 0.127 nan 4.420 nan 0.000 0.267 76 P C -1.333 176.047 177.300 0.134 0.000 1.209 76 P CA -0.134 63.025 63.100 0.099 0.000 0.763 76 P CB 0.469 32.217 31.700 0.080 0.000 0.816 77 L N 5.464 126.772 121.223 0.142 0.000 2.325 77 L HA 0.540 5.863 4.340 1.637 0.000 0.281 77 L C -1.374 175.617 176.870 0.203 0.000 1.004 77 L CA -0.920 54.024 54.840 0.173 0.000 0.823 77 L CB 1.279 43.433 42.059 0.159 0.000 1.236 77 L HN 0.134 nan 8.230 nan 0.000 0.415 78 L N 5.659 127.012 121.223 0.217 0.000 2.272 78 L HA 0.520 5.843 4.340 1.637 0.000 0.289 78 L C -1.327 175.719 176.870 0.294 0.000 1.032 78 L CA -0.061 54.919 54.840 0.234 0.000 0.810 78 L CB 1.020 43.187 42.059 0.180 0.000 1.205 78 L HN 0.601 nan 8.230 nan 0.000 0.422 79 F N 4.621 124.659 119.950 0.147 0.000 2.404 79 F HA 0.581 6.092 4.527 1.640 0.000 0.358 79 F C -0.314 175.518 175.800 0.053 0.000 1.120 79 F CA 0.091 58.161 58.000 0.116 0.000 1.144 79 F CB 0.799 39.861 39.000 0.103 0.000 1.133 79 F HN 0.561 nan 8.300 nan 0.000 0.495 80 T N 7.748 122.120 114.554 -0.304 0.000 2.847 80 T HA 0.257 5.590 4.350 1.637 0.000 0.291 80 T C -1.288 173.220 174.700 -0.320 0.000 0.998 80 T CA -0.317 61.678 62.100 -0.175 0.000 0.967 80 T CB 0.539 69.380 68.868 -0.045 0.000 0.954 80 T HN 0.448 nan 8.240 nan 0.000 0.441 81 F N 4.185 123.993 119.950 -0.235 0.000 2.361 81 F HA 0.645 6.154 4.527 1.637 0.000 0.364 81 F C 0.244 176.038 175.800 -0.011 0.000 1.120 81 F CA -1.122 56.772 58.000 -0.178 0.000 1.102 81 F CB 0.566 39.531 39.000 -0.058 0.000 1.183 81 F HN 0.327 nan 8.300 nan 0.000 0.476 82 R N 4.516 124.753 120.500 -0.438 0.000 2.221 82 R HA 0.315 5.637 4.340 1.637 0.000 0.327 82 R C -0.343 175.776 176.300 -0.301 0.000 1.033 82 R CA -0.268 55.677 56.100 -0.258 0.000 0.887 82 R CB 0.570 30.687 30.300 -0.305 0.000 1.057 82 R HN 0.703 nan 8.270 nan 0.000 0.455 83 S N 3.316 118.994 115.700 -0.037 0.000 2.584 83 S HA 0.234 5.686 4.470 1.637 0.000 0.270 83 S C 1.316 175.867 174.600 -0.081 0.000 1.346 83 S CA -0.174 58.046 58.200 0.034 0.000 1.018 83 S CB 1.456 64.649 63.200 -0.012 0.000 0.899 83 S HN 0.724 nan 8.310 nan 0.000 0.542 84 A N 2.012 124.803 122.820 -0.049 0.000 1.933 84 A HA -0.058 5.245 4.320 1.637 0.000 0.218 84 A C 2.103 179.641 177.584 -0.076 0.000 1.175 84 A CA 1.429 53.407 52.037 -0.098 0.000 0.628 84 A CB -0.809 18.153 19.000 -0.064 0.000 0.814 84 A HN 0.724 nan 8.150 nan 0.000 0.444 85 K N 0.475 120.863 120.400 -0.020 0.000 2.211 85 K HA -0.090 5.213 4.320 1.637 0.000 0.204 85 K C 0.941 177.583 176.600 0.070 0.000 1.047 85 K CA 1.301 57.608 56.287 0.034 0.000 0.935 85 K CB -0.203 32.330 32.500 0.055 0.000 0.728 85 K HN 0.694 nan 8.250 nan 0.000 0.452 86 E N -0.972 119.239 120.200 0.019 0.000 2.496 86 E HA 0.201 5.533 4.350 1.637 0.000 0.202 86 E C 0.233 176.773 176.600 -0.102 0.000 1.021 86 E CA 0.248 56.693 56.400 0.075 0.000 1.015 86 E CB 0.397 30.171 29.700 0.123 0.000 1.102 86 E HN 0.371 nan 8.360 nan 0.000 0.452 87 G N 0.991 109.576 108.800 -0.357 0.000 2.175 87 G HA2 -0.247 4.695 3.960 1.637 0.000 0.244 87 G HA3 -0.247 4.695 3.960 1.637 0.000 0.244 87 G C 0.647 175.250 174.900 -0.495 0.000 0.982 87 G CA -0.288 44.340 45.100 -0.787 0.000 0.641 87 G HN 0.501 nan 8.290 nan 0.000 0.527 88 G N -0.642 107.952 108.800 -0.343 0.000 2.683 88 G HA2 0.466 5.409 3.960 1.637 0.000 0.260 88 G HA3 0.466 5.409 3.960 1.637 0.000 0.260 88 G C 0.750 175.451 174.900 -0.332 0.000 1.238 88 G CA 0.394 45.288 45.100 -0.343 0.000 0.934 88 G HN 0.129 nan 8.290 nan 0.000 0.534 89 E N -0.532 119.428 120.200 -0.399 0.000 2.318 89 E HA 0.042 5.374 4.350 1.637 0.000 0.193 89 E C 0.841 177.295 176.600 -0.244 0.000 0.998 89 E CA 0.726 56.902 56.400 -0.372 0.000 0.859 89 E CB 0.423 29.761 29.700 -0.604 0.000 0.812 89 E HN 0.542 nan 8.360 nan 0.000 0.492 90 Q N -0.129 119.561 119.800 -0.184 0.000 2.421 90 Q HA 0.329 5.651 4.340 1.637 0.000 0.280 90 Q C -0.609 175.449 176.000 0.097 0.000 1.085 90 Q CA -0.539 55.252 55.803 -0.020 0.000 0.807 90 Q CB 2.386 31.165 28.738 0.068 0.000 1.405 90 Q HN -0.015 nan 8.270 nan 0.000 0.419 91 T N -0.707 113.897 114.554 0.082 0.000 2.829 91 T HA 0.794 6.126 4.350 1.637 0.000 0.282 91 T C -0.142 174.624 174.700 0.110 0.000 0.990 91 T CA -0.597 61.559 62.100 0.092 0.000 1.028 91 T CB 0.369 69.258 68.868 0.036 0.000 0.951 91 T HN 0.560 nan 8.240 nan 0.000 0.460 92 I N -0.306 120.314 120.570 0.082 0.000 3.074 92 I HA 0.694 5.846 4.170 1.637 0.000 0.310 92 I C 0.170 176.294 176.117 0.010 0.000 1.153 92 I CA -1.322 60.001 61.300 0.038 0.000 0.993 92 I CB 2.198 40.146 38.000 -0.086 0.000 1.237 92 I HN 0.775 nan 8.210 nan 0.000 0.443 93 T N -0.717 113.865 114.554 0.047 0.000 2.860 93 T HA 0.180 5.512 4.350 1.637 0.000 0.299 93 T C 0.975 175.697 174.700 0.037 0.000 1.045 93 T CA 0.100 62.222 62.100 0.036 0.000 1.071 93 T CB 1.029 69.925 68.868 0.047 0.000 0.985 93 T HN 0.737 nan 8.240 nan 0.000 0.537 94 T N 0.620 115.191 114.554 0.028 0.000 2.759 94 T HA -0.159 5.173 4.350 1.637 0.000 0.269 94 T C 1.931 176.691 174.700 0.100 0.000 1.042 94 T CA 1.552 63.687 62.100 0.058 0.000 1.140 94 T CB -0.342 68.551 68.868 0.042 0.000 0.864 94 T HN 0.726 nan 8.240 nan 0.000 0.455 95 Q N -0.146 119.696 119.800 0.070 0.000 2.084 95 Q HA -0.228 5.095 4.340 1.637 0.000 0.202 95 Q C 2.286 178.346 176.000 0.100 0.000 0.978 95 Q CA 1.616 57.458 55.803 0.064 0.000 0.844 95 Q CB -0.164 28.597 28.738 0.039 0.000 0.898 95 Q HN 0.574 nan 8.270 nan 0.000 0.426 96 H N -0.436 118.622 119.070 -0.020 0.000 2.389 96 H HA -0.171 5.368 4.556 1.638 0.000 0.299 96 H C 1.648 176.932 175.328 -0.075 0.000 1.081 96 H CA 1.887 57.904 56.048 -0.052 0.000 1.345 96 H CB -0.578 29.146 29.762 -0.062 0.000 1.393 96 H HN 0.379 nan 8.280 nan 0.000 0.520 97 Y N 0.619 120.757 120.300 -0.271 0.000 2.145 97 Y HA -0.180 5.356 4.550 1.644 0.000 0.286 97 Y C 2.289 178.082 175.900 -0.178 0.000 1.145 97 Y CA 1.830 59.709 58.100 -0.368 0.000 1.148 97 Y CB -0.526 37.770 38.460 -0.272 0.000 0.981 97 Y HN 0.203 nan 8.280 nan 0.000 0.507 98 L N -0.967 120.213 121.223 -0.071 0.000 2.093 98 L HA -0.205 5.118 4.340 1.637 0.000 0.208 98 L C 2.314 179.088 176.870 -0.161 0.000 1.085 98 L CA 1.648 56.397 54.840 -0.152 0.000 0.755 98 L CB -0.928 41.109 42.059 -0.038 0.000 0.904 98 L HN 0.213 nan 8.230 nan 0.000 0.435 99 T N 0.446 114.951 114.554 -0.082 0.000 2.708 99 T HA -0.155 5.177 4.350 1.637 0.000 0.266 99 T C 2.006 176.656 174.700 -0.083 0.000 1.037 99 T CA 1.207 63.275 62.100 -0.052 0.000 1.146 99 T CB -0.235 68.672 68.868 0.066 0.000 0.865 99 T HN 0.184 nan 8.240 nan 0.000 0.435 100 L N 1.193 122.348 121.223 -0.115 0.000 2.012 100 L HA -0.145 5.177 4.340 1.637 0.000 0.210 100 L C 2.654 179.429 176.870 -0.159 0.000 1.073 100 L CA 1.169 55.954 54.840 -0.091 0.000 0.748 100 L CB -0.646 41.343 42.059 -0.116 0.000 0.891 100 L HN 0.288 nan 8.230 nan 0.000 0.431 101 N N 0.063 118.632 118.700 -0.218 0.000 2.166 101 N HA -0.154 5.568 4.740 1.637 0.000 0.186 101 N C 1.952 177.322 175.510 -0.235 0.000 1.019 101 N CA 1.158 54.058 53.050 -0.249 0.000 0.856 101 N CB -0.136 38.194 38.487 -0.261 0.000 0.993 101 N HN 0.371 nan 8.380 nan 0.000 0.426 102 R N 0.843 121.235 120.500 -0.180 0.000 2.075 102 R HA 0.031 5.353 4.340 1.637 0.000 0.232 102 R C 2.300 178.540 176.300 -0.100 0.000 1.126 102 R CA 1.139 57.175 56.100 -0.106 0.000 0.963 102 R CB -0.265 29.894 30.300 -0.236 0.000 0.858 102 R HN 0.161 nan 8.270 nan 0.000 0.435 103 A N 1.330 124.067 122.820 -0.138 0.000 1.908 103 A HA -0.149 5.153 4.320 1.637 0.000 0.218 103 A C 2.373 179.840 177.584 -0.195 0.000 1.181 103 A CA 1.773 53.739 52.037 -0.119 0.000 0.627 103 A CB -0.647 18.310 19.000 -0.072 0.000 0.818 103 A HN 0.405 nan 8.150 nan 0.000 0.445 104 A N -0.150 122.437 122.820 -0.389 0.000 1.902 104 A HA -0.100 5.202 4.320 1.637 0.000 0.217 104 A C 2.129 179.521 177.584 -0.321 0.000 1.181 104 A CA 1.565 53.270 52.037 -0.552 0.000 0.623 104 A CB -0.610 17.559 19.000 -1.384 0.000 0.818 104 A HN 0.500 nan 8.150 nan 0.000 0.443 105 I N -0.125 120.291 120.570 -0.257 0.000 2.179 105 I HA -0.246 4.906 4.170 1.637 0.000 0.242 105 I C 1.773 177.762 176.117 -0.214 0.000 1.088 105 I CA 1.584 62.770 61.300 -0.191 0.000 1.357 105 I CB -0.357 37.551 38.000 -0.152 0.000 1.051 105 I HN 0.246 nan 8.210 nan 0.000 0.409 106 D N 0.127 120.407 120.400 -0.201 0.000 2.219 106 D HA -0.133 5.489 4.640 1.637 0.000 0.205 106 D C 2.369 178.612 176.300 -0.094 0.000 0.970 106 D CA 1.563 55.458 54.000 -0.174 0.000 0.851 106 D CB -0.159 40.585 40.800 -0.095 0.000 0.943 106 D HN 0.350 nan 8.370 nan 0.000 0.488 107 S N -0.241 115.405 115.700 -0.090 0.000 2.419 107 S HA -0.039 5.413 4.470 1.637 0.000 0.233 107 S C 1.920 176.498 174.600 -0.037 0.000 1.016 107 S CA 1.514 59.682 58.200 -0.054 0.000 0.974 107 S CB -0.359 62.806 63.200 -0.058 0.000 0.786 107 S HN 0.330 nan 8.310 nan 0.000 0.492 108 G N 0.734 109.509 108.800 -0.041 0.000 2.148 108 G HA2 -0.232 4.710 3.960 1.637 0.000 0.254 108 G HA3 -0.232 4.710 3.960 1.637 0.000 0.254 108 G C 0.520 175.417 174.900 -0.006 0.000 0.981 108 G CA 0.560 45.648 45.100 -0.020 0.000 0.670 108 G HN 0.568 nan 8.290 nan 0.000 0.528 109 L N -0.290 120.928 121.223 -0.007 0.000 2.416 109 L HA 0.318 5.640 4.340 1.637 0.000 0.216 109 L C 1.526 178.422 176.870 0.042 0.000 1.098 109 L CA 0.923 55.771 54.840 0.013 0.000 0.840 109 L CB 0.142 42.209 42.059 0.012 0.000 0.981 109 L HN 0.433 nan 8.230 nan 0.000 0.462 110 V N -4.789 115.146 119.914 0.036 0.000 2.815 110 V HA 0.391 5.493 4.120 1.637 0.000 0.314 110 V C 0.069 176.213 176.094 0.083 0.000 1.064 110 V CA -0.714 61.640 62.300 0.090 0.000 0.952 110 V CB 2.115 34.014 31.823 0.126 0.000 1.020 110 V HN 0.007 nan 8.190 nan 0.000 0.439 111 D N 2.255 122.731 120.400 0.126 0.000 2.301 111 D HA 0.256 5.878 4.640 1.637 0.000 0.206 111 D C 0.299 176.717 176.300 0.197 0.000 0.979 111 D CA 1.204 55.292 54.000 0.147 0.000 0.874 111 D CB 0.704 41.602 40.800 0.163 0.000 0.968 111 D HN 0.567 nan 8.370 nan 0.000 0.510 112 M N 0.508 120.225 119.600 0.195 0.000 2.520 112 M HA 0.409 5.871 4.480 1.637 0.000 0.283 112 M C -1.233 175.192 176.300 0.209 0.000 1.237 112 M CA -0.779 54.651 55.300 0.218 0.000 0.885 112 M CB 3.558 36.295 32.600 0.228 0.000 1.727 112 M HN -0.211 nan 8.290 nan 0.000 0.468 113 I N -2.253 118.433 120.570 0.195 0.000 2.785 113 I HA 0.644 5.796 4.170 1.637 0.000 0.302 113 I C -1.211 175.027 176.117 0.202 0.000 1.069 113 I CA -0.714 60.715 61.300 0.216 0.000 1.045 113 I CB 2.020 40.109 38.000 0.148 0.000 1.236 113 I HN 0.523 nan 8.210 nan 0.000 0.429 114 D N 4.689 125.222 120.400 0.221 0.000 2.198 114 D HA 0.435 6.057 4.640 1.637 0.000 0.245 114 D C -1.637 174.797 176.300 0.223 0.000 1.079 114 D CA -0.245 53.881 54.000 0.210 0.000 0.854 114 D CB 2.116 43.042 40.800 0.211 0.000 1.148 114 D HN 0.466 nan 8.370 nan 0.000 0.456 115 L N 3.642 124.993 121.223 0.214 0.000 2.376 115 L HA 0.314 5.636 4.340 1.637 0.000 0.275 115 L C -0.368 176.652 176.870 0.250 0.000 0.987 115 L CA -0.532 54.462 54.840 0.255 0.000 0.828 115 L CB 1.739 43.899 42.059 0.168 0.000 1.249 115 L HN 0.341 nan 8.230 nan 0.000 0.409 116 E N 3.511 123.897 120.200 0.310 0.000 2.324 116 E HA 0.014 5.346 4.350 1.637 0.000 0.271 116 E C 0.806 177.480 176.600 0.124 0.000 1.028 116 E CA -0.181 56.318 56.400 0.165 0.000 0.890 116 E CB 1.299 31.064 29.700 0.110 0.000 1.004 116 E HN 0.592 nan 8.360 nan 0.000 0.431 117 L N 4.723 125.971 121.223 0.043 0.000 2.043 117 L HA -0.206 5.116 4.340 1.637 0.000 0.212 117 L C 1.333 178.368 176.870 0.274 0.000 1.075 117 L CA 1.829 56.726 54.840 0.094 0.000 0.752 117 L CB -0.303 41.743 42.059 -0.020 0.000 0.891 117 L HN 0.663 nan 8.230 nan 0.000 0.432 118 F N -0.837 119.140 119.950 0.044 0.000 2.802 118 F HA -0.098 5.403 4.527 1.624 0.000 0.302 118 F C 1.845 177.652 175.800 0.011 0.000 1.211 118 F CA 0.097 58.113 58.000 0.026 0.000 1.431 118 F CB -0.575 38.441 39.000 0.027 0.000 1.114 118 F HN 0.153 nan 8.300 nan 0.000 0.567 119 T N -0.253 114.416 114.554 0.192 0.000 2.833 119 T HA 0.050 5.382 4.350 1.637 0.000 0.269 119 T C 0.970 175.727 174.700 0.096 0.000 1.054 119 T CA 1.222 63.383 62.100 0.103 0.000 1.135 119 T CB -0.218 68.736 68.868 0.142 0.000 0.869 119 T HN 0.505 nan 8.240 nan 0.000 0.466 120 G N 0.582 109.450 108.800 0.113 0.000 2.462 120 G HA2 0.090 5.032 3.960 1.637 0.000 0.424 120 G HA3 0.090 5.032 3.960 1.637 0.000 0.424 120 G C -0.420 174.526 174.900 0.077 0.000 1.573 120 G CA -0.439 44.704 45.100 0.071 0.000 0.913 120 G HN -0.028 nan 8.290 nan 0.000 0.672 121 D N 0.965 121.403 120.400 0.062 0.000 2.133 121 D HA -0.113 5.509 4.640 1.637 0.000 0.195 121 D C 2.683 179.013 176.300 0.050 0.000 0.997 121 D CA 2.153 56.189 54.000 0.060 0.000 0.840 121 D CB -0.151 40.676 40.800 0.045 0.000 0.947 121 D HN 0.798 nan 8.370 nan 0.000 0.452 122 A N 1.020 123.863 122.820 0.039 0.000 1.873 122 A HA -0.173 5.129 4.320 1.637 0.000 0.215 122 A C 1.884 179.490 177.584 0.037 0.000 1.186 122 A CA 1.619 53.676 52.037 0.033 0.000 0.616 122 A CB -0.366 18.648 19.000 0.024 0.000 0.823 122 A HN 0.013 nan 8.150 nan 0.000 0.442 123 D N -0.340 120.086 120.400 0.044 0.000 2.144 123 D HA -0.085 5.537 4.640 1.637 0.000 0.200 123 D C 2.108 178.445 176.300 0.060 0.000 0.978 123 D CA 1.260 55.289 54.000 0.048 0.000 0.833 123 D CB -0.312 40.525 40.800 0.062 0.000 0.961 123 D HN 0.187 nan 8.370 nan 0.000 0.470 124 V N 1.128 121.088 119.914 0.078 0.000 2.261 124 V HA -0.219 4.883 4.120 1.637 0.000 0.246 124 V C 2.500 178.625 176.094 0.053 0.000 1.047 124 V CA 1.490 63.840 62.300 0.083 0.000 1.015 124 V CB -0.355 31.528 31.823 0.101 0.000 0.642 124 V HN 0.166 nan 8.190 nan 0.000 0.446 125 K N -0.206 120.222 120.400 0.047 0.000 2.097 125 K HA -0.179 5.123 4.320 1.637 0.000 0.206 125 K C 2.177 178.795 176.600 0.030 0.000 1.049 125 K CA 1.482 57.791 56.287 0.035 0.000 0.933 125 K CB -0.252 32.272 32.500 0.040 0.000 0.717 125 K HN 0.458 nan 8.250 nan 0.000 0.442 126 A N 0.454 123.294 122.820 0.032 0.000 1.873 126 A HA -0.127 5.176 4.320 1.637 0.000 0.215 126 A C 2.151 179.762 177.584 0.046 0.000 1.186 126 A CA 2.106 54.163 52.037 0.034 0.000 0.616 126 A CB -0.880 18.130 19.000 0.016 0.000 0.823 126 A HN 0.367 nan 8.150 nan 0.000 0.442 127 T N -0.268 114.303 114.554 0.028 0.000 2.777 127 T HA -0.104 5.228 4.350 1.637 0.000 0.266 127 T C 1.869 176.585 174.700 0.026 0.000 1.040 127 T CA 1.474 63.596 62.100 0.036 0.000 1.141 127 T CB -0.463 68.409 68.868 0.007 0.000 0.868 127 T HN 0.140 nan 8.240 nan 0.000 0.444 128 V N 2.274 122.163 119.914 -0.042 0.000 2.332 128 V HA -0.199 4.903 4.120 1.637 0.000 0.248 128 V C 2.359 178.286 176.094 -0.278 0.000 1.055 128 V CA 1.804 63.983 62.300 -0.203 0.000 1.038 128 V CB -0.585 31.134 31.823 -0.175 0.000 0.651 128 V HN 0.433 nan 8.190 nan 0.000 0.450 129 D N -1.273 119.091 120.400 -0.061 0.000 2.117 129 D HA -0.180 5.442 4.640 1.637 0.000 0.198 129 D C 1.939 178.299 176.300 0.100 0.000 0.982 129 D CA 1.401 55.418 54.000 0.028 0.000 0.828 129 D CB -0.294 40.549 40.800 0.072 0.000 0.967 129 D HN 0.563 nan 8.370 nan 0.000 0.464 130 Y N 1.706 122.011 120.300 0.007 0.000 2.181 130 Y HA -0.170 5.362 4.550 1.637 0.000 0.288 130 Y C 2.292 178.288 175.900 0.159 0.000 1.146 130 Y CA 1.626 59.781 58.100 0.092 0.000 1.164 130 Y CB -0.368 38.111 38.460 0.031 0.000 0.982 130 Y HN -0.053 nan 8.280 nan 0.000 0.515 131 A N -0.421 122.447 122.820 0.080 0.000 1.883 131 A HA -0.263 5.039 4.320 1.637 0.000 0.217 131 A C 2.001 179.616 177.584 0.053 0.000 1.186 131 A CA 2.111 54.153 52.037 0.008 0.000 0.624 131 A CB -1.354 17.622 19.000 -0.041 0.000 0.822 131 A HN 0.754 nan 8.150 nan 0.000 0.444 132 H N -0.976 118.072 119.070 -0.037 0.000 2.387 132 H HA -0.045 5.493 4.556 1.637 0.000 0.299 132 H C 2.421 177.670 175.328 -0.131 0.000 1.090 132 H CA 0.651 56.645 56.048 -0.089 0.000 1.332 132 H CB 0.017 29.756 29.762 -0.038 0.000 1.386 132 H HN 0.575 nan 8.280 nan 0.000 0.516 133 A N 0.471 123.282 122.820 -0.014 0.000 2.121 133 A HA -0.154 5.148 4.320 1.637 0.000 0.218 133 A C 0.926 178.239 177.584 -0.451 0.000 1.154 133 A CA 1.329 53.229 52.037 -0.227 0.000 0.679 133 A CB -0.336 18.497 19.000 -0.277 0.000 0.795 133 A HN 0.477 nan 8.150 nan 0.000 0.458 134 H N -1.629 117.317 119.070 -0.208 0.000 2.486 134 H HA 0.274 5.812 4.556 1.637 0.000 0.284 134 H C -0.001 175.228 175.328 -0.165 0.000 1.103 134 H CA -0.115 55.807 56.048 -0.209 0.000 1.089 134 H CB -0.212 29.374 29.762 -0.294 0.000 1.603 134 H HN 0.570 nan 8.280 nan 0.000 0.557 135 N N 0.052 118.689 118.700 -0.105 0.000 2.727 135 N HA -0.155 5.567 4.740 1.637 0.000 0.249 135 N C -1.263 174.097 175.510 -0.250 0.000 1.048 135 N CA 0.485 53.420 53.050 -0.192 0.000 0.714 135 N CB -0.743 37.663 38.487 -0.135 0.000 0.959 135 N HN 0.083 nan 8.380 nan 0.000 0.544 136 V N 1.043 120.844 119.914 -0.188 0.000 2.513 136 V HA 0.410 5.512 4.120 1.637 0.000 0.299 136 V C 0.187 176.191 176.094 -0.149 0.000 1.035 136 V CA -0.687 61.535 62.300 -0.129 0.000 0.889 136 V CB 0.981 32.788 31.823 -0.027 0.000 0.988 136 V HN 0.091 nan 8.190 nan 0.000 0.440 137 Y N 2.499 122.883 120.300 0.140 0.000 2.316 137 Y HA 0.570 6.102 4.550 1.636 0.000 0.324 137 Y C 0.301 176.295 175.900 0.158 0.000 1.267 137 Y CA -0.518 57.685 58.100 0.172 0.000 1.311 137 Y CB 1.394 39.922 38.460 0.114 0.000 1.267 137 Y HN 0.320 nan 8.280 nan 0.000 0.516 138 V N 2.808 122.928 119.914 0.344 0.000 2.487 138 V HA 0.290 5.392 4.120 1.637 0.000 0.298 138 V C -0.749 175.461 176.094 0.194 0.000 1.028 138 V CA -0.969 61.456 62.300 0.207 0.000 0.860 138 V CB 1.591 33.480 31.823 0.110 0.000 0.991 138 V HN 0.471 nan 8.190 nan 0.000 0.427 139 V N 6.314 126.332 119.914 0.173 0.000 2.348 139 V HA 0.376 5.478 4.120 1.637 0.000 0.270 139 V C 0.143 176.320 176.094 0.138 0.000 1.037 139 V CA -0.139 62.252 62.300 0.152 0.000 0.872 139 V CB 1.281 33.201 31.823 0.162 0.000 1.002 139 V HN 0.883 nan 8.190 nan 0.000 0.464 140 M N 5.882 125.547 119.600 0.108 0.000 2.157 140 M HA 0.517 5.979 4.480 1.637 0.000 0.354 140 M C 0.118 176.445 176.300 0.046 0.000 1.170 140 M CA 0.061 55.414 55.300 0.088 0.000 1.060 140 M CB 1.139 33.783 32.600 0.074 0.000 1.615 140 M HN 0.799 nan 8.290 nan 0.000 0.460 141 S N 4.290 120.014 115.700 0.040 0.000 2.671 141 S HA 0.686 6.138 4.470 1.637 0.000 0.299 141 S C -1.106 173.362 174.600 -0.220 0.000 1.116 141 S CA -0.938 57.216 58.200 -0.076 0.000 0.912 141 S CB 2.072 65.316 63.200 0.074 0.000 1.130 141 S HN 0.862 nan 8.310 nan 0.000 0.501 142 N N 0.096 118.485 118.700 -0.518 0.000 2.431 142 N HA 0.326 6.048 4.740 1.637 0.000 0.275 142 N C -2.329 172.705 175.510 -0.794 0.000 1.091 142 N CA -0.294 52.427 53.050 -0.549 0.000 0.922 142 N CB 1.694 39.864 38.487 -0.528 0.000 1.666 142 N HN 0.861 nan 8.380 nan 0.000 0.484 143 H N 0.426 119.409 119.070 -0.144 0.000 2.667 143 H HA 0.307 5.839 4.556 1.628 0.000 0.353 143 H C -1.324 173.961 175.328 -0.071 0.000 1.072 143 H CA -0.653 55.321 56.048 -0.123 0.000 1.214 143 H CB 1.939 31.693 29.762 -0.014 0.000 1.600 143 H HN 0.317 nan 8.280 nan 0.000 0.527 144 D N 3.043 123.396 120.400 -0.078 0.000 2.454 144 D HA 0.099 5.721 4.640 1.637 0.000 0.247 144 D C -0.226 175.895 176.300 -0.297 0.000 1.129 144 D CA -0.424 53.570 54.000 -0.009 0.000 0.877 144 D CB 0.380 41.218 40.800 0.063 0.000 1.082 144 D HN 0.441 nan 8.370 nan 0.000 0.537 145 F N 1.613 121.220 119.950 -0.571 0.000 2.802 145 F HA 0.041 5.501 4.527 1.554 0.000 0.300 145 F C 1.428 176.871 175.800 -0.596 0.000 1.168 145 F CA 0.680 58.323 58.000 -0.596 0.000 1.433 145 F CB 0.260 38.916 39.000 -0.573 0.000 1.115 145 F HN 0.528 nan 8.300 nan 0.000 0.582 146 H N -2.066 117.082 119.070 0.131 0.000 2.545 146 H HA 0.238 4.843 4.556 0.082 0.000 0.283 146 H C 0.441 175.791 175.328 0.035 0.000 0.997 146 H CA 0.243 56.341 56.048 0.083 0.000 1.269 146 H CB 0.198 30.008 29.762 0.079 0.000 1.451 146 H HN 0.204 nan 8.280 nan 0.000 0.508 147 Q N -0.483 119.402 119.800 0.142 0.000 2.737 147 Q HA 0.471 5.794 4.340 1.637 0.000 0.307 147 Q C -1.509 174.508 176.000 0.028 0.000 0.905 147 Q CA -1.125 54.722 55.803 0.074 0.000 0.753 147 Q CB 1.640 30.431 28.738 0.089 0.000 1.463 147 Q HN -0.077 nan 8.270 nan 0.000 0.455 148 T N 2.712 117.275 114.554 0.015 0.000 2.772 148 T HA 0.493 5.825 4.350 1.637 0.000 0.288 148 T C -2.460 172.246 174.700 0.009 0.000 0.994 148 T CA -1.152 60.947 62.100 -0.002 0.000 0.951 148 T CB 1.020 69.881 68.868 -0.012 0.000 0.933 148 T HN 0.394 nan 8.240 nan 0.000 0.447 149 P HA 0.176 nan 4.420 nan 0.000 0.271 149 P C 0.137 177.440 177.300 0.006 0.000 1.244 149 P CA -0.568 62.541 63.100 0.016 0.000 0.793 149 P CB 0.326 32.039 31.700 0.022 0.000 0.984 150 S N -0.548 115.155 115.700 0.005 0.000 2.589 150 S HA 0.308 5.760 4.470 1.637 0.000 0.265 150 S C 1.403 176.002 174.600 -0.001 0.000 1.342 150 S CA 0.028 58.228 58.200 0.000 0.000 1.005 150 S CB 0.230 63.430 63.200 -0.001 0.000 0.909 150 S HN 0.514 nan 8.310 nan 0.000 0.555 151 A N 0.616 123.436 122.820 -0.001 0.000 1.902 151 A HA -0.121 5.181 4.320 1.637 0.000 0.217 151 A C 2.162 179.747 177.584 0.003 0.000 1.181 151 A CA 1.670 53.708 52.037 0.002 0.000 0.623 151 A CB -1.166 17.839 19.000 0.008 0.000 0.818 151 A HN 1.009 nan 8.150 nan 0.000 0.443 152 E N -0.051 120.149 120.200 0.000 0.000 2.077 152 E HA -0.244 5.088 4.350 1.637 0.000 0.193 152 E C 1.885 178.476 176.600 -0.016 0.000 0.989 152 E CA 1.506 57.901 56.400 -0.008 0.000 0.800 152 E CB -0.154 29.542 29.700 -0.008 0.000 0.746 152 E HN 0.766 nan 8.360 nan 0.000 0.452 153 E N -0.050 120.147 120.200 -0.005 0.000 2.077 153 E HA -0.186 5.146 4.350 1.637 0.000 0.193 153 E C 2.253 178.853 176.600 0.000 0.000 0.989 153 E CA 1.416 57.817 56.400 0.003 0.000 0.800 153 E CB -0.077 29.633 29.700 0.016 0.000 0.746 153 E HN 0.365 nan 8.360 nan 0.000 0.452 154 M N 0.271 119.867 119.600 -0.005 0.000 2.099 154 M HA -0.150 5.312 4.480 1.637 0.000 0.262 154 M C 2.453 178.741 176.300 -0.020 0.000 1.067 154 M CA 1.081 56.372 55.300 -0.015 0.000 1.124 154 M CB -0.197 32.392 32.600 -0.017 0.000 1.353 154 M HN 0.023 nan 8.290 nan 0.000 0.410 155 V N -0.258 119.643 119.914 -0.023 0.000 2.343 155 V HA -0.239 4.863 4.120 1.637 0.000 0.247 155 V C 2.343 178.374 176.094 -0.104 0.000 1.051 155 V CA 2.044 64.315 62.300 -0.048 0.000 1.036 155 V CB -0.710 31.086 31.823 -0.044 0.000 0.654 155 V HN 0.429 nan 8.190 nan 0.000 0.451 156 S N -0.932 114.714 115.700 -0.091 0.000 2.402 156 S HA -0.175 5.277 4.470 1.637 0.000 0.229 156 S C 2.086 176.662 174.600 -0.040 0.000 1.021 156 S CA 1.379 59.524 58.200 -0.091 0.000 0.974 156 S CB -0.311 62.853 63.200 -0.059 0.000 0.800 156 S HN 0.518 nan 8.310 nan 0.000 0.484 157 R N 0.886 121.379 120.500 -0.012 0.000 2.075 157 R HA 0.047 5.369 4.340 1.637 0.000 0.232 157 R C 2.072 178.368 176.300 -0.006 0.000 1.126 157 R CA 0.994 57.103 56.100 0.015 0.000 0.963 157 R CB -0.309 30.000 30.300 0.015 0.000 0.858 157 R HN 0.340 nan 8.270 nan 0.000 0.435 158 L N 0.043 121.252 121.223 -0.023 0.000 2.046 158 L HA -0.165 5.157 4.340 1.637 0.000 0.208 158 L C 2.604 179.473 176.870 -0.003 0.000 1.077 158 L CA 1.474 56.307 54.840 -0.011 0.000 0.747 158 L CB -0.348 41.712 42.059 0.001 0.000 0.896 158 L HN 0.182 nan 8.230 nan 0.000 0.432 159 R N -0.067 120.410 120.500 -0.039 0.000 2.096 159 R HA -0.186 5.136 4.340 1.637 0.000 0.235 159 R C 2.293 178.589 176.300 -0.007 0.000 1.127 159 R CA 1.152 57.225 56.100 -0.044 0.000 0.968 159 R CB -0.206 30.001 30.300 -0.154 0.000 0.861 159 R HN 0.093 nan 8.270 nan 0.000 0.440 160 K N 1.115 121.516 120.400 0.001 0.000 2.057 160 K HA -0.062 5.240 4.320 1.637 0.000 0.207 160 K C 1.911 178.537 176.600 0.043 0.000 1.049 160 K CA 1.573 57.877 56.287 0.028 0.000 0.931 160 K CB -0.090 32.438 32.500 0.047 0.000 0.714 160 K HN 0.047 nan 8.250 nan 0.000 0.440 161 M N 0.317 119.941 119.600 0.040 0.000 2.108 161 M HA -0.226 5.236 4.480 1.637 0.000 0.261 161 M C 2.261 178.597 176.300 0.060 0.000 1.066 161 M CA 1.812 57.141 55.300 0.049 0.000 1.107 161 M CB -0.373 32.247 32.600 0.032 0.000 1.356 161 M HN 0.220 nan 8.290 nan 0.000 0.406 162 Q N 0.006 119.840 119.800 0.057 0.000 2.124 162 Q HA -0.119 5.203 4.340 1.637 0.000 0.202 162 Q C 2.265 178.307 176.000 0.071 0.000 0.977 162 Q CA 1.565 57.410 55.803 0.070 0.000 0.850 162 Q CB -0.312 28.469 28.738 0.071 0.000 0.901 162 Q HN 0.597 nan 8.270 nan 0.000 0.429 163 A N 0.896 123.751 122.820 0.058 0.000 1.969 163 A HA -0.098 5.204 4.320 1.637 0.000 0.218 163 A C 1.898 179.519 177.584 0.062 0.000 1.169 163 A CA 0.914 52.984 52.037 0.056 0.000 0.635 163 A CB -0.422 18.604 19.000 0.043 0.000 0.810 163 A HN 0.285 nan 8.150 nan 0.000 0.445 164 L N -1.190 120.072 121.223 0.064 0.000 2.599 164 L HA 0.172 5.495 4.340 1.637 0.000 0.230 164 L C 1.611 178.525 176.870 0.074 0.000 1.141 164 L CA 0.547 55.426 54.840 0.065 0.000 0.877 164 L CB -0.183 41.915 42.059 0.066 0.000 1.009 164 L HN 0.594 nan 8.230 nan 0.000 0.447 165 G N -0.305 108.552 108.800 0.095 0.000 2.157 165 G HA2 -0.246 4.696 3.960 1.637 0.000 0.239 165 G HA3 -0.246 4.696 3.960 1.637 0.000 0.239 165 G C 0.450 175.459 174.900 0.181 0.000 0.982 165 G CA -0.122 45.064 45.100 0.143 0.000 0.650 165 G HN 0.479 nan 8.290 nan 0.000 0.527 166 A N 0.304 123.202 122.820 0.130 0.000 2.565 166 A HA 0.435 5.737 4.320 1.637 0.000 0.237 166 A C 1.323 179.017 177.584 0.184 0.000 1.053 166 A CA 1.109 53.233 52.037 0.144 0.000 0.755 166 A CB 0.247 19.309 19.000 0.104 0.000 0.980 166 A HN 0.314 nan 8.150 nan 0.000 0.506 167 D N 0.981 121.522 120.400 0.235 0.000 2.137 167 D HA 0.024 5.647 4.640 1.637 0.000 0.202 167 D C 0.153 176.527 176.300 0.124 0.000 0.970 167 D CA 1.547 55.680 54.000 0.222 0.000 0.837 167 D CB 0.125 41.128 40.800 0.337 0.000 0.981 167 D HN 0.572 nan 8.370 nan 0.000 0.475 168 I N 1.429 122.072 120.570 0.121 0.000 2.517 168 I HA 0.208 5.360 4.170 1.637 0.000 0.280 168 I C -2.728 173.437 176.117 0.080 0.000 1.061 168 I CA -1.973 59.377 61.300 0.082 0.000 1.091 168 I CB 2.739 40.779 38.000 0.066 0.000 1.205 168 I HN -0.371 nan 8.210 nan 0.000 0.459 169 P HA 0.189 nan 4.420 nan 0.000 0.271 169 P C -1.005 176.314 177.300 0.031 0.000 1.216 169 P CA -0.381 62.745 63.100 0.044 0.000 0.776 169 P CB 0.731 32.453 31.700 0.037 0.000 0.881 170 K N 3.370 123.770 120.400 0.002 0.000 2.501 170 K HA 0.635 5.937 4.320 1.637 0.000 0.252 170 K C -1.842 174.687 176.600 -0.119 0.000 0.934 170 K CA -0.748 55.531 56.287 -0.014 0.000 0.797 170 K CB 1.634 34.162 32.500 0.047 0.000 1.270 170 K HN 0.438 nan 8.250 nan 0.000 0.431 171 I N 2.252 122.749 120.570 -0.122 0.000 2.686 171 I HA 0.630 5.783 4.170 1.637 0.000 0.295 171 I C -1.774 174.224 176.117 -0.197 0.000 1.114 171 I CA -0.556 60.615 61.300 -0.216 0.000 1.038 171 I CB 2.167 40.076 38.000 -0.152 0.000 1.238 171 I HN 0.819 nan 8.210 nan 0.000 0.420 172 A N 7.239 129.891 122.820 -0.281 0.000 2.381 172 A HA 0.772 6.075 4.320 1.637 0.000 0.299 172 A C -1.345 176.090 177.584 -0.248 0.000 1.049 172 A CA -0.461 51.447 52.037 -0.215 0.000 0.715 172 A CB 1.506 20.409 19.000 -0.163 0.000 1.222 172 A HN 0.808 nan 8.150 nan 0.000 0.428 173 V N -0.099 119.686 119.914 -0.215 0.000 3.040 173 V HA 0.885 5.987 4.120 1.637 0.000 0.312 173 V C -0.498 175.468 176.094 -0.213 0.000 1.115 173 V CA -1.014 61.163 62.300 -0.206 0.000 0.998 173 V CB 1.854 33.606 31.823 -0.118 0.000 1.042 173 V HN 1.014 nan 8.190 nan 0.000 0.433 174 M N 5.178 124.658 119.600 -0.199 0.000 2.113 174 M HA 0.658 6.120 4.480 1.637 0.000 0.352 174 M C -2.702 173.557 176.300 -0.069 0.000 1.170 174 M CA -2.292 52.917 55.300 -0.150 0.000 1.053 174 M CB 1.434 33.943 32.600 -0.152 0.000 1.601 174 M HN 0.615 nan 8.290 nan 0.000 0.459 175 P HA 0.175 nan 4.420 nan 0.000 0.279 175 P C -1.024 176.274 177.300 -0.003 0.000 1.239 175 P CA 0.014 63.100 63.100 -0.023 0.000 0.789 175 P CB 0.828 32.514 31.700 -0.024 0.000 0.933 176 Q N 0.467 120.274 119.800 0.012 0.000 2.281 176 Q HA 0.141 5.463 4.340 1.637 0.000 0.215 176 Q C 0.412 176.429 176.000 0.027 0.000 0.867 176 Q CA 0.254 56.069 55.803 0.021 0.000 0.940 176 Q CB 0.504 29.258 28.738 0.027 0.000 1.111 176 Q HN 0.661 nan 8.270 nan 0.000 0.513 177 S N -2.191 113.528 115.700 0.031 0.000 2.643 177 S HA 0.351 5.803 4.470 1.637 0.000 0.270 177 S C -0.181 174.436 174.600 0.029 0.000 1.166 177 S CA -0.906 57.320 58.200 0.044 0.000 0.815 177 S CB 1.231 64.485 63.200 0.090 0.000 1.139 177 S HN -0.036 nan 8.310 nan 0.000 0.472 178 K N -0.254 120.147 120.400 0.002 0.000 2.217 178 K HA 0.045 5.347 4.320 1.637 0.000 0.202 178 K C 1.683 178.243 176.600 -0.068 0.000 1.051 178 K CA 1.011 57.266 56.287 -0.053 0.000 0.952 178 K CB -0.320 32.120 32.500 -0.099 0.000 0.736 178 K HN 0.525 nan 8.250 nan 0.000 0.453 179 H N 1.050 120.109 119.070 -0.019 0.000 2.387 179 H HA -0.111 5.426 4.556 1.635 0.000 0.299 179 H C 1.275 176.586 175.328 -0.030 0.000 1.090 179 H CA 1.391 57.425 56.048 -0.023 0.000 1.332 179 H CB 0.147 29.899 29.762 -0.016 0.000 1.386 179 H HN 0.233 nan 8.280 nan 0.000 0.516 180 D N 0.073 120.530 120.400 0.094 0.000 2.178 180 D HA -0.102 5.520 4.640 1.637 0.000 0.201 180 D C 2.365 178.663 176.300 -0.003 0.000 0.980 180 D CA 0.406 54.428 54.000 0.036 0.000 0.842 180 D CB -0.087 40.725 40.800 0.019 0.000 0.948 180 D HN 0.156 nan 8.370 nan 0.000 0.472 181 V N 0.890 120.793 119.914 -0.018 0.000 2.358 181 V HA -0.190 4.912 4.120 1.637 0.000 0.246 181 V C 2.636 178.688 176.094 -0.070 0.000 1.047 181 V CA 1.013 63.285 62.300 -0.046 0.000 1.035 181 V CB -0.435 31.360 31.823 -0.047 0.000 0.658 181 V HN 0.201 nan 8.190 nan 0.000 0.452 182 L N -0.156 121.026 121.223 -0.068 0.000 2.083 182 L HA -0.177 5.145 4.340 1.637 0.000 0.209 182 L C 2.635 179.455 176.870 -0.082 0.000 1.083 182 L CA 1.847 56.631 54.840 -0.095 0.000 0.752 182 L CB -0.933 41.089 42.059 -0.061 0.000 0.899 182 L HN 0.372 nan 8.230 nan 0.000 0.433 183 T N 0.223 114.759 114.554 -0.031 0.000 2.746 183 T HA -0.180 5.152 4.350 1.637 0.000 0.267 183 T C 1.886 176.558 174.700 -0.047 0.000 1.039 183 T CA 1.008 63.093 62.100 -0.025 0.000 1.142 183 T CB -0.165 68.702 68.868 -0.002 0.000 0.866 183 T HN 0.180 nan 8.240 nan 0.000 0.444 184 L N 1.079 122.268 121.223 -0.056 0.000 2.027 184 L HA 0.008 5.330 4.340 1.637 0.000 0.206 184 L C 2.187 179.007 176.870 -0.084 0.000 1.074 184 L CA 1.733 56.538 54.840 -0.058 0.000 0.745 184 L CB -0.993 41.033 42.059 -0.055 0.000 0.898 184 L HN 0.331 nan 8.230 nan 0.000 0.433 185 L N -0.466 120.663 121.223 -0.157 0.000 2.083 185 L HA -0.209 5.113 4.340 1.637 0.000 0.209 185 L C 2.465 179.177 176.870 -0.262 0.000 1.083 185 L CA 1.592 56.254 54.840 -0.297 0.000 0.752 185 L CB -0.965 40.745 42.059 -0.582 0.000 0.899 185 L HN 0.267 nan 8.230 nan 0.000 0.433 186 T N -0.016 114.432 114.554 -0.177 0.000 2.746 186 T HA -0.150 5.183 4.350 1.637 0.000 0.267 186 T C 2.033 176.729 174.700 -0.008 0.000 1.039 186 T CA 1.355 63.405 62.100 -0.084 0.000 1.142 186 T CB -0.196 68.644 68.868 -0.048 0.000 0.866 186 T HN 0.450 nan 8.240 nan 0.000 0.444 187 A N 1.249 124.064 122.820 -0.009 0.000 1.933 187 A HA -0.104 5.199 4.320 1.637 0.000 0.218 187 A C 2.532 180.148 177.584 0.054 0.000 1.175 187 A CA 1.950 54.005 52.037 0.029 0.000 0.628 187 A CB -1.162 17.845 19.000 0.011 0.000 0.814 187 A HN 0.478 nan 8.150 nan 0.000 0.444 188 T N 0.113 114.689 114.554 0.035 0.000 2.708 188 T HA -0.142 5.190 4.350 1.637 0.000 0.266 188 T C 1.828 176.598 174.700 0.117 0.000 1.037 188 T CA 1.554 63.697 62.100 0.072 0.000 1.146 188 T CB -0.364 68.548 68.868 0.073 0.000 0.865 188 T HN 0.299 nan 8.240 nan 0.000 0.435 189 L N 1.391 122.688 121.223 0.124 0.000 2.046 189 L HA -0.009 5.313 4.340 1.637 0.000 0.208 189 L C 2.434 179.395 176.870 0.151 0.000 1.077 189 L CA 1.857 56.798 54.840 0.168 0.000 0.747 189 L CB -0.707 41.480 42.059 0.213 0.000 0.896 189 L HN 0.172 nan 8.230 nan 0.000 0.432 190 E N -1.036 119.263 120.200 0.167 0.000 2.058 190 E HA -0.261 5.071 4.350 1.637 0.000 0.194 190 E C 2.110 178.889 176.600 0.298 0.000 0.997 190 E CA 1.586 58.141 56.400 0.258 0.000 0.801 190 E CB -0.211 29.623 29.700 0.223 0.000 0.746 190 E HN 0.294 nan 8.360 nan 0.000 0.450 191 M N 0.606 120.355 119.600 0.249 0.000 2.086 191 M HA -0.168 5.295 4.480 1.637 0.000 0.261 191 M C 2.311 178.715 176.300 0.173 0.000 1.067 191 M CA 1.909 57.365 55.300 0.260 0.000 1.116 191 M CB -1.191 31.508 32.600 0.166 0.000 1.348 191 M HN 0.331 nan 8.290 nan 0.000 0.407 192 Q N -0.415 119.454 119.800 0.115 0.000 2.030 192 Q HA -0.228 5.094 4.340 1.637 0.000 0.204 192 Q C 1.923 177.920 176.000 -0.005 0.000 0.986 192 Q CA 1.680 57.520 55.803 0.062 0.000 0.843 192 Q CB 0.022 28.798 28.738 0.062 0.000 0.904 192 Q HN 0.507 nan 8.270 nan 0.000 0.420 193 Q N -0.998 118.772 119.800 -0.050 0.000 2.123 193 Q HA -0.129 5.193 4.340 1.637 0.000 0.199 193 Q C 1.263 176.999 176.000 -0.441 0.000 0.966 193 Q CA 1.560 57.212 55.803 -0.253 0.000 0.845 193 Q CB 0.093 28.600 28.738 -0.385 0.000 0.907 193 Q HN 0.668 nan 8.270 nan 0.000 0.439 194 H N -2.846 116.118 119.070 -0.178 0.000 3.058 194 H HA 0.168 5.705 4.556 1.637 0.000 0.258 194 H C 0.365 175.364 175.328 -0.548 0.000 1.015 194 H CA 0.192 55.983 56.048 -0.428 0.000 1.210 194 H CB 0.649 29.911 29.762 -0.833 0.000 1.481 194 H HN 0.135 nan 8.280 nan 0.000 0.492 195 Y N -0.665 119.722 120.300 0.145 0.000 2.425 195 Y HA 0.502 6.035 4.550 1.638 0.000 0.261 195 Y C 0.917 176.855 175.900 0.063 0.000 1.084 195 Y CA -0.236 57.921 58.100 0.095 0.000 1.248 195 Y CB 0.946 39.458 38.460 0.086 0.000 1.270 195 Y HN 0.041 nan 8.280 nan 0.000 0.524 196 A N 1.276 124.209 122.820 0.188 0.000 2.363 196 A HA 0.307 5.609 4.320 1.637 0.000 0.270 196 A C 0.008 177.640 177.584 0.080 0.000 1.121 196 A CA 0.081 52.193 52.037 0.124 0.000 0.800 196 A CB -0.046 19.012 19.000 0.096 0.000 1.052 196 A HN 0.404 nan 8.150 nan 0.000 0.493 197 D N 0.902 121.347 120.400 0.074 0.000 2.535 197 D HA 0.167 5.789 4.640 1.637 0.000 0.229 197 D C 0.243 176.570 176.300 0.044 0.000 1.238 197 D CA -0.222 53.809 54.000 0.053 0.000 0.824 197 D CB -0.047 40.786 40.800 0.055 0.000 1.045 197 D HN 0.694 nan 8.370 nan 0.000 0.500 198 R N -1.685 118.843 120.500 0.047 0.000 2.733 198 R HA 0.578 5.900 4.340 1.637 0.000 0.272 198 R C -3.366 172.954 176.300 0.034 0.000 1.029 198 R CA -1.590 54.533 56.100 0.037 0.000 0.888 198 R CB 0.005 30.334 30.300 0.049 0.000 1.251 198 R HN -0.297 nan 8.270 nan 0.000 0.464 199 P HA 0.165 nan 4.420 nan 0.000 0.271 199 P C -0.838 176.482 177.300 0.034 0.000 1.218 199 P CA -0.430 62.681 63.100 0.019 0.000 0.780 199 P CB 0.807 32.505 31.700 -0.003 0.000 0.901 200 V N 4.126 124.064 119.914 0.040 0.000 2.638 200 V HA 0.403 5.505 4.120 1.637 0.000 0.306 200 V C 0.111 176.234 176.094 0.048 0.000 1.052 200 V CA -0.496 61.832 62.300 0.047 0.000 0.885 200 V CB 1.849 33.705 31.823 0.055 0.000 0.999 200 V HN 0.381 nan 8.190 nan 0.000 0.424 201 I N 4.482 125.084 120.570 0.053 0.000 2.354 201 I HA 0.624 5.776 4.170 1.637 0.000 0.292 201 I C 0.165 176.319 176.117 0.062 0.000 0.989 201 I CA -0.099 61.243 61.300 0.071 0.000 1.188 201 I CB 2.089 40.155 38.000 0.110 0.000 1.342 201 I HN 0.801 nan 8.210 nan 0.000 0.457 202 T N 4.564 119.157 114.554 0.063 0.000 2.906 202 T HA 0.871 6.203 4.350 1.637 0.000 0.295 202 T C -0.609 174.116 174.700 0.042 0.000 1.061 202 T CA -0.886 61.233 62.100 0.032 0.000 1.000 202 T CB 2.170 71.051 68.868 0.021 0.000 1.103 202 T HN 0.652 nan 8.240 nan 0.000 0.486 203 M N -0.017 119.583 119.600 -0.000 0.000 2.490 203 M HA 0.647 6.109 4.480 1.637 0.000 0.286 203 M C -1.356 174.911 176.300 -0.056 0.000 1.185 203 M CA -0.859 54.440 55.300 -0.001 0.000 0.912 203 M CB 2.080 34.695 32.600 0.024 0.000 1.744 203 M HN 0.610 nan 8.290 nan 0.000 0.494 204 S N 2.978 118.649 115.700 -0.048 0.000 2.437 204 S HA 0.723 6.175 4.470 1.637 0.000 0.305 204 S C -0.320 174.232 174.600 -0.080 0.000 1.109 204 S CA -0.760 57.397 58.200 -0.071 0.000 1.099 204 S CB 0.834 64.003 63.200 -0.052 0.000 1.004 204 S HN 0.784 nan 8.310 nan 0.000 0.475 205 M N 3.779 123.303 119.600 -0.126 0.000 2.114 205 M HA 0.594 6.056 4.480 1.637 0.000 0.280 205 M C 0.857 177.114 176.300 -0.072 0.000 1.209 205 M CA 0.155 55.381 55.300 -0.124 0.000 1.044 205 M CB 0.219 32.684 32.600 -0.224 0.000 1.404 205 M HN 1.034 nan 8.290 nan 0.000 0.499 206 A N 0.121 122.911 122.820 -0.050 0.000 6.643 206 A HA -0.239 5.063 4.320 1.637 0.000 0.230 206 A C 0.857 178.434 177.584 -0.013 0.000 2.273 206 A CA 1.083 53.107 52.037 -0.022 0.000 0.690 206 A CB -1.128 17.860 19.000 -0.021 0.000 0.908 206 A HN 1.003 nan 8.150 nan 0.000 0.366 207 K N -0.351 120.046 120.400 -0.005 0.000 2.057 207 K HA -0.141 5.161 4.320 1.637 0.000 0.207 207 K C 1.811 178.408 176.600 -0.004 0.000 1.049 207 K CA 2.100 58.386 56.287 -0.001 0.000 0.931 207 K CB -0.221 32.280 32.500 0.002 0.000 0.714 207 K HN 0.631 nan 8.250 nan 0.000 0.440 208 E N -1.004 119.191 120.200 -0.008 0.000 2.268 208 E HA -0.106 5.226 4.350 1.637 0.000 0.195 208 E C 1.494 178.085 176.600 -0.015 0.000 0.995 208 E CA 0.898 57.291 56.400 -0.011 0.000 0.836 208 E CB 0.055 29.747 29.700 -0.013 0.000 0.763 208 E HN 0.535 nan 8.360 nan 0.000 0.491 209 G N 0.042 108.830 108.800 -0.019 0.000 3.042 209 G HA2 -0.029 4.913 3.960 1.637 0.000 0.212 209 G HA3 -0.029 4.913 3.960 1.637 0.000 0.212 209 G C 1.442 176.338 174.900 -0.006 0.000 1.166 209 G CA -0.209 44.878 45.100 -0.021 0.000 0.767 209 G HN 0.058 nan 8.290 nan 0.000 0.546 210 V N 1.022 120.937 119.914 0.001 0.000 2.370 210 V HA -0.249 4.853 4.120 1.637 0.000 0.252 210 V C 2.599 178.708 176.094 0.025 0.000 1.068 210 V CA 1.733 64.042 62.300 0.014 0.000 1.061 210 V CB -0.343 31.489 31.823 0.014 0.000 0.656 210 V HN 0.457 nan 8.190 nan 0.000 0.455 211 I N 1.079 121.663 120.570 0.023 0.000 2.423 211 I HA -0.214 4.938 4.170 1.637 0.000 0.254 211 I C 2.613 178.764 176.117 0.058 0.000 1.151 211 I CA 1.925 63.249 61.300 0.040 0.000 1.421 211 I CB -0.370 37.651 38.000 0.036 0.000 1.079 211 I HN 0.474 nan 8.210 nan 0.000 0.431 212 S N 0.117 115.841 115.700 0.040 0.000 2.447 212 S HA -0.150 5.302 4.470 1.637 0.000 0.233 212 S C 2.108 176.750 174.600 0.070 0.000 1.006 212 S CA 0.713 58.943 58.200 0.051 0.000 0.957 212 S CB -0.607 62.603 63.200 0.017 0.000 0.773 212 S HN 0.538 nan 8.310 nan 0.000 0.507 213 R N 0.355 120.892 120.500 0.061 0.000 2.240 213 R HA 0.314 5.636 4.340 1.637 0.000 0.203 213 R C 1.678 178.018 176.300 0.066 0.000 1.011 213 R CA 0.731 56.875 56.100 0.072 0.000 1.007 213 R CB -0.257 30.085 30.300 0.070 0.000 0.911 213 R HN 0.446 nan 8.270 nan 0.000 0.468 214 L N -0.948 120.314 121.223 0.064 0.000 2.463 214 L HA 0.246 5.568 4.340 1.637 0.000 0.219 214 L C 1.642 178.551 176.870 0.065 0.000 1.088 214 L CA 0.101 54.975 54.840 0.057 0.000 0.849 214 L CB 0.212 42.301 42.059 0.050 0.000 1.012 214 L HN 0.030 nan 8.230 nan 0.000 0.468 215 A N 0.093 122.973 122.820 0.101 0.000 2.507 215 A HA 0.359 5.661 4.320 1.637 0.000 0.270 215 A C 1.938 179.601 177.584 0.133 0.000 1.318 215 A CA 0.438 52.550 52.037 0.125 0.000 0.924 215 A CB -0.521 18.639 19.000 0.266 0.000 1.061 215 A HN 0.314 nan 8.150 nan 0.000 0.516 216 G N 0.103 108.963 108.800 0.100 0.000 2.450 216 G HA2 -0.258 4.684 3.960 1.637 0.000 0.220 216 G HA3 -0.258 4.684 3.960 1.637 0.000 0.220 216 G C 1.257 176.185 174.900 0.047 0.000 1.130 216 G CA 1.087 46.242 45.100 0.092 0.000 0.760 216 G HN 0.657 nan 8.290 nan 0.000 0.557 217 E N -0.197 120.011 120.200 0.013 0.000 2.204 217 E HA -0.058 5.274 4.350 1.637 0.000 0.194 217 E C 2.468 179.026 176.600 -0.069 0.000 0.989 217 E CA 0.667 57.062 56.400 -0.008 0.000 0.824 217 E CB 0.071 29.782 29.700 0.020 0.000 0.756 217 E HN 0.329 nan 8.360 nan 0.000 0.477 218 V N -0.215 119.603 119.914 -0.160 0.000 2.346 218 V HA -0.132 4.970 4.120 1.637 0.000 0.244 218 V C 1.603 177.404 176.094 -0.489 0.000 1.037 218 V CA 1.455 63.502 62.300 -0.421 0.000 1.029 218 V CB -0.385 30.981 31.823 -0.762 0.000 0.663 218 V HN 0.279 nan 8.190 nan 0.000 0.454 219 F N 0.248 120.208 119.950 0.017 0.000 2.749 219 F HA 0.492 6.003 4.527 1.639 0.000 0.300 219 F C 1.644 177.455 175.800 0.019 0.000 1.103 219 F CA 0.707 58.718 58.000 0.018 0.000 1.342 219 F CB 0.647 39.659 39.000 0.020 0.000 1.098 219 F HN 0.301 nan 8.300 nan 0.000 0.586 220 G N 0.653 109.538 108.800 0.141 0.000 2.155 220 G HA2 -0.185 4.757 3.960 1.637 0.000 0.135 220 G HA3 -0.185 4.757 3.960 1.637 0.000 0.135 220 G C -0.200 174.751 174.900 0.086 0.000 1.023 220 G CA -0.063 45.095 45.100 0.096 0.000 0.688 220 G HN 0.253 nan 8.290 nan 0.000 0.499 221 S N -0.184 115.568 115.700 0.087 0.000 2.442 221 S HA 0.721 6.174 4.470 1.637 0.000 0.297 221 S C 1.351 175.976 174.600 0.042 0.000 1.131 221 S CA 0.724 58.966 58.200 0.070 0.000 1.092 221 S CB 1.310 64.560 63.200 0.083 0.000 0.998 221 S HN 1.528 nan 8.310 nan 0.000 0.478 222 A N 3.793 126.629 122.820 0.028 0.000 2.208 222 A HA 0.650 5.952 4.320 1.637 0.000 0.209 222 A C 0.883 178.457 177.584 -0.017 0.000 1.161 222 A CA 0.667 52.705 52.037 0.003 0.000 0.782 222 A CB -0.327 18.672 19.000 -0.003 0.000 0.816 222 A HN 1.254 nan 8.150 nan 0.000 0.477 223 A N -2.367 120.445 122.820 -0.013 0.000 2.609 223 A HA 0.727 6.029 4.320 1.637 0.000 0.291 223 A C -0.429 177.132 177.584 -0.039 0.000 1.096 223 A CA 0.191 52.190 52.037 -0.063 0.000 0.684 223 A CB 0.845 19.773 19.000 -0.120 0.000 1.282 223 A HN 0.457 nan 8.150 nan 0.000 0.412 224 T N -0.693 113.803 114.554 -0.097 0.000 2.816 224 T HA 0.719 6.051 4.350 1.637 0.000 0.299 224 T C -1.891 172.757 174.700 -0.087 0.000 1.230 224 T CA -0.294 61.815 62.100 0.016 0.000 1.007 224 T CB 0.700 69.597 68.868 0.048 0.000 1.289 224 T HN 0.553 nan 8.240 nan 0.000 0.508 225 F N 0.790 120.747 119.950 0.010 0.000 2.495 225 F HA 0.764 6.280 4.527 1.649 0.000 0.327 225 F C 0.923 176.718 175.800 -0.010 0.000 1.103 225 F CA -0.256 57.744 58.000 0.001 0.000 0.949 225 F CB 2.359 41.362 39.000 0.004 0.000 1.142 225 F HN 0.782 nan 8.300 nan 0.000 0.457 226 G N 0.368 109.238 108.800 0.118 0.000 2.730 226 G HA2 0.743 5.686 3.960 1.637 0.000 0.289 226 G HA3 0.743 5.686 3.960 1.637 0.000 0.289 226 G C -1.903 173.003 174.900 0.011 0.000 1.341 226 G CA -0.994 44.139 45.100 0.055 0.000 0.932 226 G HN 0.821 nan 8.290 nan 0.000 0.481 227 A N -0.485 122.327 122.820 -0.014 0.000 2.324 227 A HA 0.667 5.969 4.320 1.637 0.000 0.330 227 A C -0.256 177.259 177.584 -0.115 0.000 1.165 227 A CA -0.496 51.508 52.037 -0.053 0.000 0.813 227 A CB 1.548 20.534 19.000 -0.022 0.000 1.197 227 A HN 0.954 nan 8.150 nan 0.000 0.484 228 V N 5.102 124.880 119.914 -0.226 0.000 2.415 228 V HA 0.199 5.302 4.120 1.637 0.000 0.267 228 V C 0.381 176.385 176.094 -0.150 0.000 1.042 228 V CA -0.115 62.006 62.300 -0.298 0.000 1.000 228 V CB -0.462 30.901 31.823 -0.768 0.000 1.015 228 V HN 1.028 nan 8.190 nan 0.000 0.478 229 K N 3.694 124.042 120.400 -0.087 0.000 1.135 229 K HA -0.239 5.063 4.320 1.637 0.000 0.764 229 K C 0.360 176.942 176.600 -0.029 0.000 1.864 229 K CA 0.913 57.175 56.287 -0.043 0.000 1.361 229 K CB -0.417 32.064 32.500 -0.032 0.000 2.469 229 K HN 1.153 nan 8.250 nan 0.000 0.418 230 Q N -2.183 117.609 119.800 -0.012 0.000 2.879 230 Q HA -0.034 5.288 4.340 1.637 0.000 0.094 230 Q C -0.351 175.646 176.000 -0.004 0.000 1.512 230 Q CA 1.621 57.422 55.803 -0.004 0.000 0.451 230 Q CB -1.048 27.692 28.738 0.003 0.000 0.650 230 Q HN 0.624 nan 8.270 nan 0.000 0.326 231 A N 2.785 125.604 122.820 -0.002 0.000 2.366 231 A HA 0.513 5.816 4.320 1.637 0.000 0.272 231 A C 0.775 178.362 177.584 0.006 0.000 1.135 231 A CA -0.028 52.010 52.037 0.001 0.000 0.804 231 A CB 1.128 20.130 19.000 0.004 0.000 1.064 231 A HN 0.706 nan 8.150 nan 0.000 0.499 232 S N 1.038 116.743 115.700 0.008 0.000 2.370 232 S HA 0.362 5.814 4.470 1.637 0.000 0.214 232 S C 1.220 175.827 174.600 0.010 0.000 1.033 232 S CA 0.762 58.968 58.200 0.010 0.000 0.941 232 S CB -0.087 63.121 63.200 0.013 0.000 0.886 232 S HN 1.102 nan 8.310 nan 0.000 0.521 233 A N 2.084 124.911 122.820 0.011 0.000 2.279 233 A HA 0.648 5.950 4.320 1.637 0.000 0.303 233 A C -2.667 174.924 177.584 0.011 0.000 1.108 233 A CA -1.563 50.481 52.037 0.011 0.000 0.830 233 A CB -0.513 18.495 19.000 0.013 0.000 1.106 233 A HN 0.177 nan 8.150 nan 0.000 0.493 234 P HA 0.257 nan 4.420 nan 0.000 0.264 234 P C 0.942 178.248 177.300 0.009 0.000 1.183 234 P CA 1.960 65.066 63.100 0.009 0.000 0.763 234 P CB 0.477 32.182 31.700 0.009 0.000 0.807 235 G N 0.478 109.283 108.800 0.009 0.000 2.176 235 G HA2 -0.191 4.751 3.960 1.637 0.000 0.253 235 G HA3 -0.191 4.751 3.960 1.637 0.000 0.253 235 G C 0.111 175.018 174.900 0.012 0.000 0.979 235 G CA -0.330 44.775 45.100 0.008 0.000 0.641 235 G HN 0.536 nan 8.290 nan 0.000 0.530 236 Q N -0.286 119.522 119.800 0.013 0.000 2.226 236 Q HA 0.754 6.076 4.340 1.637 0.000 0.256 236 Q C -0.262 175.748 176.000 0.017 0.000 0.962 236 Q CA -0.613 55.200 55.803 0.017 0.000 0.887 236 Q CB 2.383 31.130 28.738 0.015 0.000 1.282 236 Q HN 0.614 nan 8.270 nan 0.000 0.449 237 I N 0.324 120.906 120.570 0.021 0.000 2.498 237 I HA 0.530 5.682 4.170 1.637 0.000 0.290 237 I C -0.769 175.355 176.117 0.011 0.000 1.032 237 I CA -0.659 60.652 61.300 0.017 0.000 1.073 237 I CB 1.647 39.661 38.000 0.023 0.000 1.251 237 I HN 0.666 nan 8.210 nan 0.000 0.426 238 A N 5.462 128.284 122.820 0.004 0.000 2.445 238 A HA 0.291 5.593 4.320 1.637 0.000 0.242 238 A C 1.297 178.879 177.584 -0.003 0.000 1.075 238 A CA 0.159 52.192 52.037 -0.007 0.000 0.777 238 A CB 0.553 19.549 19.000 -0.007 0.000 1.013 238 A HN 1.107 nan 8.150 nan 0.000 0.493 239 V N 1.124 121.032 119.914 -0.011 0.000 2.469 239 V HA -0.303 4.799 4.120 1.637 0.000 0.251 239 V C 1.561 177.664 176.094 0.014 0.000 1.064 239 V CA 2.459 64.765 62.300 0.009 0.000 1.066 239 V CB -1.522 30.317 31.823 0.028 0.000 0.667 239 V HN 0.881 nan 8.190 nan 0.000 0.461 240 N N 0.599 119.303 118.700 0.007 0.000 2.188 240 N HA -0.143 5.579 4.740 1.637 0.000 0.184 240 N C 1.553 177.067 175.510 0.007 0.000 1.018 240 N CA 1.361 54.415 53.050 0.007 0.000 0.858 240 N CB -0.251 38.238 38.487 0.003 0.000 0.989 240 N HN 0.524 nan 8.380 nan 0.000 0.426 241 D N 0.772 121.176 120.400 0.007 0.000 2.117 241 D HA -0.109 5.513 4.640 1.637 0.000 0.198 241 D C 1.958 178.265 176.300 0.012 0.000 0.982 241 D CA 0.535 54.540 54.000 0.008 0.000 0.828 241 D CB -0.317 40.488 40.800 0.008 0.000 0.967 241 D HN 0.123 nan 8.370 nan 0.000 0.464 242 L N 1.215 122.447 121.223 0.014 0.000 2.017 242 L HA -0.117 5.205 4.340 1.637 0.000 0.208 242 L C 2.302 179.180 176.870 0.013 0.000 1.073 242 L CA 1.671 56.521 54.840 0.017 0.000 0.745 242 L CB -0.455 41.617 42.059 0.021 0.000 0.894 242 L HN -0.142 nan 8.230 nan 0.000 0.432 243 R N -0.705 119.801 120.500 0.010 0.000 2.091 243 R HA -0.176 5.146 4.340 1.637 0.000 0.238 243 R C 2.498 178.801 176.300 0.005 0.000 1.136 243 R CA 1.721 57.823 56.100 0.004 0.000 0.959 243 R CB -0.334 29.967 30.300 0.002 0.000 0.856 243 R HN 0.697 nan 8.270 nan 0.000 0.437 244 S N -0.528 115.177 115.700 0.008 0.000 2.368 244 S HA -0.089 5.363 4.470 1.637 0.000 0.225 244 S C 2.021 176.629 174.600 0.014 0.000 1.030 244 S CA 1.374 59.580 58.200 0.010 0.000 0.999 244 S CB -0.432 62.773 63.200 0.008 0.000 0.844 244 S HN 0.165 nan 8.310 nan 0.000 0.459 245 V N 2.310 122.233 119.914 0.015 0.000 2.358 245 V HA -0.082 5.020 4.120 1.637 0.000 0.246 245 V C 2.604 178.712 176.094 0.023 0.000 1.047 245 V CA 1.724 64.035 62.300 0.019 0.000 1.035 245 V CB -0.899 30.937 31.823 0.021 0.000 0.658 245 V HN 0.473 nan 8.190 nan 0.000 0.452 246 L N -1.035 120.200 121.223 0.019 0.000 2.046 246 L HA -0.228 5.094 4.340 1.637 0.000 0.208 246 L C 2.565 179.458 176.870 0.039 0.000 1.077 246 L CA 1.805 56.657 54.840 0.020 0.000 0.747 246 L CB -0.559 41.498 42.059 -0.003 0.000 0.896 246 L HN 0.309 nan 8.230 nan 0.000 0.432 247 M N -0.487 119.131 119.600 0.030 0.000 2.117 247 M HA -0.209 5.253 4.480 1.637 0.000 0.262 247 M C 2.333 178.675 176.300 0.071 0.000 1.065 247 M CA 1.838 57.174 55.300 0.061 0.000 1.114 247 M CB -0.437 32.185 32.600 0.037 0.000 1.361 247 M HN 0.167 nan 8.290 nan 0.000 0.408 248 I N 0.093 120.689 120.570 0.043 0.000 2.163 248 I HA -0.303 4.849 4.170 1.637 0.000 0.243 248 I C 2.397 178.531 176.117 0.029 0.000 1.085 248 I CA 1.011 62.328 61.300 0.029 0.000 1.347 248 I CB -0.373 37.637 38.000 0.017 0.000 1.044 248 I HN 0.232 nan 8.210 nan 0.000 0.408 249 L N 0.193 121.438 121.223 0.037 0.000 2.083 249 L HA -0.278 5.045 4.340 1.637 0.000 0.209 249 L C 2.618 179.514 176.870 0.042 0.000 1.083 249 L CA 1.941 56.797 54.840 0.027 0.000 0.752 249 L CB -0.989 41.086 42.059 0.025 0.000 0.899 249 L HN 0.330 nan 8.230 nan 0.000 0.433 250 H N -0.883 118.171 119.070 -0.027 0.000 2.357 250 H HA -0.066 5.472 4.556 1.637 0.000 0.301 250 H C 0.824 176.136 175.328 -0.027 0.000 1.082 250 H CA 1.397 57.428 56.048 -0.029 0.000 1.342 250 H CB 0.394 30.142 29.762 -0.024 0.000 1.389 250 H HN 0.375 nan 8.280 nan 0.000 0.511 251 N N 0.838 119.507 118.700 -0.051 0.000 2.313 251 N HA 0.112 5.835 4.740 1.637 0.000 0.207 251 N C 0.070 175.529 175.510 -0.086 0.000 1.141 251 N CA 0.262 53.243 53.050 -0.114 0.000 0.830 251 N CB 0.579 39.052 38.487 -0.024 0.000 1.008 251 N HN 0.279 nan 8.380 nan 0.000 0.481 252 A N 0.000 122.775 122.820 -0.075 0.000 2.254 252 A HA 0.000 5.302 4.320 1.637 0.000 0.244 252 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 252 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486