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 2rfk_1_A DATA FIRST_RESID 8 DATA SEQUENCE EVRRILPADI KREVLIKDEN AETNPDWGFP PEKRPIEMHI QFGVINLDKP DATA SEQUENCE PGPTSHEVVA WIKKILNLEK AGHGGTLAPK VSGVLPVALE KATRVVQALL DATA SEQUENCE PAGKEYVALM HLHGDVPEDK IIQVMKEFEG EIIQRPPLRS AVKRRLRTRK DATA SEQUENCE VYYIEVLEIE GRDVLFRVGV EAGTYIRSLI HHIGLALGVG AHMSELRRTR DATA SEQUENCE SGPFKEDETL ITLHDLVDYY YFWKEDGIEE YFRKAIQPME KAVEHLPKVW DATA SEQUENCE IKDSAVAAVT HGADLAVPGI AKLHAGIKRG DLVAIMTLKD ELVALGKAMM DATA SEQUENCE TSQEMLEKTK GIAVDVEKVF MPRDWYPKLW EKRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.583 176.600 -0.028 0.000 1.382 8 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 8 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 9 V N -0.689 119.203 119.914 -0.037 0.000 3.048 9 V HA 0.615 4.736 4.120 0.001 0.000 0.303 9 V C -0.611 175.433 176.094 -0.084 0.000 1.214 9 V CA -0.957 61.305 62.300 -0.063 0.000 0.984 9 V CB 2.096 33.885 31.823 -0.057 0.000 1.054 9 V HN 0.199 nan 8.190 nan 0.000 0.430 10 R N 0.614 121.023 120.500 -0.152 0.000 2.541 10 R HA 0.307 4.648 4.340 0.001 0.000 0.332 10 R C 0.538 176.588 176.300 -0.416 0.000 0.951 10 R CA -0.231 55.746 56.100 -0.204 0.000 1.136 10 R CB 0.769 30.957 30.300 -0.185 0.000 1.449 10 R HN 0.832 nan 8.270 nan 0.000 0.531 11 R N 1.079 121.345 120.500 -0.390 0.000 2.724 11 R HA 0.409 4.749 4.340 0.001 0.000 0.284 11 R C -1.055 175.195 176.300 -0.084 0.000 1.481 11 R CA -0.255 55.566 56.100 -0.465 0.000 1.652 11 R CB 0.205 30.246 30.300 -0.433 0.000 1.175 11 R HN -0.012 nan 8.270 nan 0.000 0.613 12 I N 3.193 123.767 120.570 0.006 0.000 2.478 12 I HA 0.287 4.457 4.170 0.001 0.000 0.287 12 I C -0.778 175.356 176.117 0.029 0.000 1.042 12 I CA -1.152 60.161 61.300 0.022 0.000 1.067 12 I CB 1.926 39.930 38.000 0.007 0.000 1.233 12 I HN 0.293 nan 8.210 nan 0.000 0.431 13 L N 8.382 129.561 121.223 -0.073 0.000 2.492 13 L HA 0.573 4.914 4.340 0.001 0.000 0.263 13 L C -1.376 175.382 176.870 -0.187 0.000 1.062 13 L CA -1.420 53.242 54.840 -0.297 0.000 0.817 13 L CB 0.192 42.021 42.059 -0.384 0.000 1.441 13 L HN 0.307 nan 8.230 nan 0.000 0.493 14 P HA -0.080 nan 4.420 nan 0.000 0.220 14 P C 1.066 178.342 177.300 -0.039 0.000 1.152 14 P CA 1.348 64.419 63.100 -0.050 0.000 0.812 14 P CB 0.145 31.856 31.700 0.019 0.000 0.792 15 A N 0.791 123.579 122.820 -0.052 0.000 1.948 15 A HA -0.228 4.092 4.320 0.001 0.000 0.220 15 A C 2.109 179.684 177.584 -0.014 0.000 1.177 15 A CA 2.061 54.100 52.037 0.002 0.000 0.636 15 A CB -1.381 17.617 19.000 -0.002 0.000 0.815 15 A HN 0.091 nan 8.150 nan 0.000 0.449 16 D N 0.209 120.585 120.400 -0.040 0.000 2.104 16 D HA -0.111 4.529 4.640 0.001 0.000 0.194 16 D C 1.250 177.535 176.300 -0.026 0.000 0.994 16 D CA 1.161 55.142 54.000 -0.031 0.000 0.830 16 D CB -0.687 40.094 40.800 -0.031 0.000 0.959 16 D HN 0.714 nan 8.370 nan 0.000 0.452 17 I N 0.080 120.635 120.570 -0.025 0.000 3.148 17 I HA -0.125 4.045 4.170 0.001 0.000 0.317 17 I C 0.242 176.335 176.117 -0.041 0.000 1.237 17 I CA 0.217 61.503 61.300 -0.024 0.000 1.423 17 I CB 0.232 38.223 38.000 -0.015 0.000 1.352 17 I HN -0.329 nan 8.210 nan 0.000 0.526 18 K N 7.203 127.585 120.400 -0.031 0.000 2.349 18 K HA 0.253 4.574 4.320 0.001 0.000 0.289 18 K C -0.305 176.264 176.600 -0.051 0.000 1.064 18 K CA -0.139 56.126 56.287 -0.037 0.000 0.947 18 K CB 0.848 33.342 32.500 -0.011 0.000 1.007 18 K HN 0.689 nan 8.250 nan 0.000 0.478 19 R N 2.817 123.250 120.500 -0.111 0.000 2.294 19 R HA 0.096 4.436 4.340 0.001 0.000 0.319 19 R C -0.292 176.003 176.300 -0.008 0.000 0.984 19 R CA -0.566 55.454 56.100 -0.134 0.000 0.861 19 R CB 0.781 30.875 30.300 -0.343 0.000 1.104 19 R HN 0.429 nan 8.270 nan 0.000 0.451 20 E N 2.547 122.783 120.200 0.060 0.000 2.392 20 E HA 0.036 4.386 4.350 0.001 0.000 0.264 20 E C -0.340 176.385 176.600 0.208 0.000 1.024 20 E CA -0.129 56.334 56.400 0.106 0.000 0.903 20 E CB 0.815 30.553 29.700 0.064 0.000 0.963 20 E HN 0.232 nan 8.360 nan 0.000 0.432 21 V N 4.150 124.156 119.914 0.154 0.000 2.488 21 V HA 0.148 4.269 4.120 0.001 0.000 0.277 21 V C 0.345 176.468 176.094 0.048 0.000 1.046 21 V CA -0.260 62.100 62.300 0.101 0.000 0.986 21 V CB 0.332 32.117 31.823 -0.063 0.000 0.989 21 V HN 0.392 nan 8.190 nan 0.000 0.475 22 L N 6.527 127.787 121.223 0.062 0.000 2.341 22 L HA 0.596 4.936 4.340 0.001 0.000 0.278 22 L C -0.262 176.617 176.870 0.015 0.000 1.005 22 L CA -0.717 54.145 54.840 0.036 0.000 0.818 22 L CB 1.813 43.904 42.059 0.054 0.000 1.259 22 L HN 0.529 nan 8.230 nan 0.000 0.418 23 I N 0.439 121.004 120.570 -0.009 0.000 2.331 23 I HA 0.349 4.520 4.170 0.001 0.000 0.292 23 I C 0.139 176.256 176.117 -0.001 0.000 0.998 23 I CA -0.369 60.917 61.300 -0.023 0.000 1.267 23 I CB 1.413 39.386 38.000 -0.046 0.000 1.386 23 I HN 0.639 nan 8.210 nan 0.000 0.476 24 K N 4.742 125.147 120.400 0.010 0.000 2.108 24 K HA 0.122 4.443 4.320 0.001 0.000 0.204 24 K C -0.074 176.532 176.600 0.010 0.000 1.036 24 K CA 0.948 57.245 56.287 0.017 0.000 0.965 24 K CB -0.001 32.517 32.500 0.030 0.000 0.804 24 K HN 0.779 nan 8.250 nan 0.000 0.454 25 D N 0.308 120.714 120.400 0.010 0.000 2.349 25 D HA 0.139 4.779 4.640 0.001 0.000 0.232 25 D C -0.003 176.294 176.300 -0.006 0.000 1.071 25 D CA -0.101 53.903 54.000 0.006 0.000 0.832 25 D CB 1.337 42.146 40.800 0.015 0.000 1.086 25 D HN 0.198 nan 8.370 nan 0.000 0.504 26 E N 2.060 122.254 120.200 -0.010 0.000 2.110 26 E HA -0.169 4.181 4.350 0.001 0.000 0.193 26 E C 1.126 177.715 176.600 -0.019 0.000 0.988 26 E CA 0.919 57.308 56.400 -0.019 0.000 0.804 26 E CB 0.051 29.742 29.700 -0.016 0.000 0.745 26 E HN 0.527 nan 8.360 nan 0.000 0.458 27 N N 1.319 120.014 118.700 -0.009 0.000 2.333 27 N HA 0.016 4.757 4.740 0.001 0.000 0.178 27 N C 0.717 176.227 175.510 -0.001 0.000 1.018 27 N CA 0.440 53.486 53.050 -0.006 0.000 0.882 27 N CB -0.100 38.387 38.487 0.001 0.000 0.984 27 N HN 0.004 nan 8.380 nan 0.000 0.434 28 A N 1.550 124.374 122.820 0.007 0.000 2.598 28 A HA -0.040 4.281 4.320 0.001 0.000 0.239 28 A C 0.342 177.935 177.584 0.015 0.000 1.032 28 A CA 0.851 52.900 52.037 0.020 0.000 0.760 28 A CB 0.159 19.176 19.000 0.030 0.000 0.946 28 A HN 0.181 nan 8.150 nan 0.000 0.512 29 E N 0.191 120.408 120.200 0.028 0.000 2.366 29 E HA 0.368 4.719 4.350 0.001 0.000 0.278 29 E C -1.012 175.613 176.600 0.043 0.000 0.923 29 E CA -0.402 56.011 56.400 0.020 0.000 0.761 29 E CB 2.128 31.827 29.700 -0.001 0.000 1.231 29 E HN 0.644 nan 8.360 nan 0.000 0.443 30 T N 1.687 116.266 114.554 0.042 0.000 2.767 30 T HA 0.187 4.538 4.350 0.001 0.000 0.288 30 T C 0.028 174.725 174.700 -0.006 0.000 0.963 30 T CA -0.646 61.499 62.100 0.075 0.000 1.019 30 T CB 0.153 69.089 68.868 0.114 0.000 0.923 30 T HN 0.437 nan 8.240 nan 0.000 0.468 31 N N 5.753 124.414 118.700 -0.065 0.000 2.452 31 N HA 0.104 4.845 4.740 0.001 0.000 0.266 31 N C -1.837 173.497 175.510 -0.293 0.000 1.175 31 N CA -1.430 51.444 53.050 -0.294 0.000 0.945 31 N CB 1.486 39.557 38.487 -0.693 0.000 1.063 31 N HN 0.388 nan 8.380 nan 0.000 0.472 32 P HA -0.034 nan 4.420 nan 0.000 0.225 32 P C 0.391 177.509 177.300 -0.303 0.000 1.148 32 P CA 0.736 63.710 63.100 -0.210 0.000 0.779 32 P CB 0.320 31.918 31.700 -0.170 0.000 0.780 33 D N -1.807 118.316 120.400 -0.462 0.000 2.149 33 D HA -0.076 4.564 4.640 0.001 0.000 0.201 33 D C 0.526 176.551 176.300 -0.459 0.000 0.972 33 D CA 0.812 54.516 54.000 -0.494 0.000 0.835 33 D CB -0.136 40.308 40.800 -0.595 0.000 0.966 33 D HN 0.165 nan 8.370 nan 0.000 0.476 34 W N 0.906 121.999 121.300 -0.344 0.000 2.375 34 W HA 0.498 5.158 4.660 0.001 0.000 0.336 34 W C 1.248 177.303 176.519 -0.774 0.000 1.160 34 W CA -0.657 56.317 57.345 -0.618 0.000 1.266 34 W CB -0.103 28.910 29.460 -0.746 0.000 1.195 34 W HN 0.101 nan 8.180 nan 0.000 0.599 35 G N 1.131 109.504 108.800 -0.713 0.000 2.741 35 G HA2 -0.205 3.756 3.960 0.001 0.000 0.222 35 G HA3 -0.205 3.756 3.960 0.001 0.000 0.222 35 G C -1.690 172.620 174.900 -0.982 0.000 1.364 35 G CA -0.829 43.967 45.100 -0.507 0.000 0.866 35 G HN 0.386 nan 8.290 nan 0.000 0.555 36 F N 1.124 120.866 119.950 -0.346 0.000 2.745 36 F HA 0.456 4.984 4.527 0.001 0.000 0.343 36 F C -1.912 173.845 175.800 -0.072 0.000 1.196 36 F CA -1.334 56.471 58.000 -0.326 0.000 1.021 36 F CB 2.667 41.293 39.000 -0.623 0.000 1.297 36 F HN 0.335 nan 8.300 nan 0.000 0.486 37 P HA 0.065 nan 4.420 nan 0.000 0.264 37 P C -2.309 175.067 177.300 0.126 0.000 1.193 37 P CA -0.824 62.347 63.100 0.118 0.000 0.763 37 P CB 0.907 32.646 31.700 0.064 0.000 0.810 38 P HA -0.253 nan 4.420 nan 0.000 0.217 38 P C 0.895 178.236 177.300 0.069 0.000 0.848 38 P CA 1.793 64.977 63.100 0.140 0.000 1.049 38 P CB -0.470 31.306 31.700 0.126 0.000 0.690 39 E N -0.403 119.809 120.200 0.021 0.000 2.401 39 E HA -0.085 4.266 4.350 0.001 0.000 0.203 39 E C 0.547 177.101 176.600 -0.077 0.000 1.229 39 E CA 0.892 57.251 56.400 -0.068 0.000 1.000 39 E CB -1.208 28.465 29.700 -0.046 0.000 1.052 39 E HN 0.257 nan 8.360 nan 0.000 0.497 40 K N 1.043 121.423 120.400 -0.034 0.000 3.439 40 K HA 0.154 4.474 4.320 0.001 0.000 0.170 40 K C -1.145 175.475 176.600 0.033 0.000 1.035 40 K CA -0.444 55.833 56.287 -0.016 0.000 0.794 40 K CB 0.236 32.738 32.500 0.004 0.000 0.795 40 K HN 0.292 nan 8.250 nan 0.000 0.519 41 R N -0.409 120.085 120.500 -0.010 0.000 2.673 41 R HA 0.541 4.881 4.340 0.001 0.000 0.281 41 R C -3.037 173.220 176.300 -0.072 0.000 0.991 41 R CA -2.115 53.971 56.100 -0.023 0.000 0.896 41 R CB 0.801 31.080 30.300 -0.036 0.000 1.201 41 R HN -0.113 nan 8.270 nan 0.000 0.457 42 P HA -0.105 nan 4.420 nan 0.000 0.263 42 P C 0.800 178.088 177.300 -0.019 0.000 1.168 42 P CA -0.105 62.955 63.100 -0.067 0.000 0.759 42 P CB 0.367 32.007 31.700 -0.099 0.000 0.782 43 I N 3.808 124.362 120.570 -0.026 0.000 2.143 43 I HA -0.353 3.818 4.170 0.001 0.000 0.245 43 I C 1.664 177.780 176.117 -0.002 0.000 1.068 43 I CA 2.073 63.331 61.300 -0.070 0.000 1.326 43 I CB -0.509 37.339 38.000 -0.254 0.000 1.028 43 I HN 0.398 nan 8.210 nan 0.000 0.412 44 E N -0.335 119.907 120.200 0.070 0.000 2.077 44 E HA -0.236 4.114 4.350 0.001 0.000 0.193 44 E C 2.274 178.929 176.600 0.091 0.000 0.989 44 E CA 1.797 58.272 56.400 0.124 0.000 0.800 44 E CB -0.425 29.375 29.700 0.166 0.000 0.746 44 E HN 0.578 nan 8.360 nan 0.000 0.452 45 M N -0.300 119.352 119.600 0.086 0.000 2.254 45 M HA -0.142 4.339 4.480 0.001 0.000 0.265 45 M C 2.045 178.507 176.300 0.271 0.000 1.066 45 M CA 1.342 56.747 55.300 0.176 0.000 1.123 45 M CB 0.005 32.615 32.600 0.016 0.000 1.388 45 M HN 0.191 nan 8.290 nan 0.000 0.425 46 H N 0.566 119.671 119.070 0.059 0.000 2.389 46 H HA -0.066 4.490 4.556 0.001 0.000 0.299 46 H C 1.602 176.946 175.328 0.028 0.000 1.081 46 H CA 2.096 58.172 56.048 0.046 0.000 1.345 46 H CB -0.262 29.467 29.762 -0.055 0.000 1.393 46 H HN 0.411 nan 8.280 nan 0.000 0.520 47 I N -0.113 120.373 120.570 -0.141 0.000 2.252 47 I HA -0.224 3.946 4.170 0.001 0.000 0.245 47 I C 2.284 178.310 176.117 -0.151 0.000 1.102 47 I CA 1.177 62.366 61.300 -0.186 0.000 1.385 47 I CB -0.269 37.714 38.000 -0.029 0.000 1.064 47 I HN 0.282 nan 8.210 nan 0.000 0.414 48 Q N 0.639 120.361 119.800 -0.130 0.000 2.181 48 Q HA -0.133 4.208 4.340 0.001 0.000 0.205 48 Q C 0.681 176.293 176.000 -0.647 0.000 0.980 48 Q CA 1.812 57.373 55.803 -0.404 0.000 0.862 48 Q CB -0.018 28.412 28.738 -0.514 0.000 0.905 48 Q HN 0.519 nan 8.270 nan 0.000 0.429 49 F N -1.358 118.598 119.950 0.011 0.000 2.841 49 F HA 0.494 5.022 4.527 0.001 0.000 0.358 49 F C 0.581 176.352 175.800 -0.049 0.000 1.261 49 F CA -0.291 57.720 58.000 0.018 0.000 1.233 49 F CB 0.812 39.879 39.000 0.111 0.000 1.008 49 F HN -0.113 nan 8.300 nan 0.000 0.507 50 G N -0.012 108.766 108.800 -0.037 0.000 2.511 50 G HA2 0.688 4.649 3.960 0.001 0.000 0.318 50 G HA3 0.688 4.649 3.960 0.001 0.000 0.318 50 G C -1.625 173.220 174.900 -0.092 0.000 1.210 50 G CA -0.835 44.188 45.100 -0.129 0.000 0.969 50 G HN -0.107 nan 8.290 nan 0.000 0.484 51 V N 1.356 121.233 119.914 -0.062 0.000 2.638 51 V HA 0.373 4.493 4.120 0.001 0.000 0.306 51 V C -0.260 175.773 176.094 -0.103 0.000 1.052 51 V CA -0.667 61.602 62.300 -0.053 0.000 0.885 51 V CB 1.782 33.634 31.823 0.048 0.000 0.999 51 V HN 0.614 nan 8.190 nan 0.000 0.424 52 I N 3.855 124.336 120.570 -0.150 0.000 2.312 52 I HA 0.264 4.434 4.170 0.001 0.000 0.291 52 I C 0.248 176.205 176.117 -0.266 0.000 1.031 52 I CA -0.231 60.975 61.300 -0.155 0.000 1.293 52 I CB 0.966 38.903 38.000 -0.106 0.000 1.403 52 I HN 0.567 nan 8.210 nan 0.000 0.484 53 N N 7.448 125.997 118.700 -0.251 0.000 2.448 53 N HA 0.179 4.920 4.740 0.001 0.000 0.250 53 N C -1.025 174.387 175.510 -0.162 0.000 1.136 53 N CA -0.183 52.671 53.050 -0.326 0.000 0.953 53 N CB 0.322 38.702 38.487 -0.178 0.000 1.251 53 N HN 0.494 nan 8.380 nan 0.000 0.502 54 L N 2.424 123.543 121.223 -0.173 0.000 2.325 54 L HA 0.384 4.725 4.340 0.001 0.000 0.279 54 L C -0.094 176.731 176.870 -0.075 0.000 1.054 54 L CA -0.568 54.214 54.840 -0.096 0.000 0.804 54 L CB 1.109 43.109 42.059 -0.098 0.000 1.200 54 L HN 0.302 nan 8.230 nan 0.000 0.436 55 D N 4.818 125.199 120.400 -0.032 0.000 2.468 55 D HA 0.062 4.702 4.640 0.001 0.000 0.218 55 D C -0.262 176.029 176.300 -0.015 0.000 1.155 55 D CA -0.173 53.817 54.000 -0.017 0.000 0.924 55 D CB 0.332 41.139 40.800 0.012 0.000 1.029 55 D HN 0.327 nan 8.370 nan 0.000 0.515 56 K N 4.296 124.671 120.400 -0.042 0.000 2.489 56 K HA 0.114 4.435 4.320 0.001 0.000 0.278 56 K C -2.424 174.166 176.600 -0.017 0.000 1.000 56 K CA -0.892 55.364 56.287 -0.053 0.000 1.012 56 K CB 0.747 33.193 32.500 -0.089 0.000 0.903 56 K HN 0.296 nan 8.250 nan 0.000 0.485 57 P HA 0.338 nan 4.420 nan 0.000 0.281 57 P C -2.750 174.555 177.300 0.008 0.000 1.264 57 P CA -1.963 61.156 63.100 0.031 0.000 0.824 57 P CB 0.696 32.444 31.700 0.080 0.000 1.092 58 P HA 0.208 nan 4.420 nan 0.000 0.274 58 P C 0.676 177.986 177.300 0.016 0.000 1.246 58 P CA 0.651 63.754 63.100 0.006 0.000 0.795 58 P CB 0.476 32.182 31.700 0.011 0.000 1.006 59 G N 0.272 109.073 108.800 0.001 0.000 3.178 59 G HA2 -0.103 3.857 3.960 0.001 0.000 0.200 59 G HA3 -0.103 3.857 3.960 0.001 0.000 0.200 59 G C -2.505 172.389 174.900 -0.011 0.000 1.831 59 G CA -0.117 44.992 45.100 0.016 0.000 1.470 59 G HN 0.648 nan 8.290 nan 0.000 0.591 60 P HA 0.464 nan 4.420 nan 0.000 0.280 60 P C 0.236 177.384 177.300 -0.253 0.000 1.272 60 P CA 0.732 63.750 63.100 -0.136 0.000 0.819 60 P CB 0.981 32.540 31.700 -0.234 0.000 1.122 61 T N -2.632 111.704 114.554 -0.363 0.000 2.868 61 T HA 0.120 4.470 4.350 0.001 0.000 0.292 61 T C 1.387 175.766 174.700 -0.536 0.000 1.028 61 T CA -0.224 61.629 62.100 -0.412 0.000 1.059 61 T CB -0.213 68.352 68.868 -0.506 0.000 0.991 61 T HN 0.250 nan 8.240 nan 0.000 0.531 62 S N 0.812 116.261 115.700 -0.419 0.000 2.402 62 S HA -0.194 4.277 4.470 0.001 0.000 0.233 62 S C 1.850 176.085 174.600 -0.609 0.000 1.030 62 S CA 1.627 59.520 58.200 -0.512 0.000 1.003 62 S CB -0.750 62.130 63.200 -0.534 0.000 0.813 62 S HN 0.977 nan 8.310 nan 0.000 0.477 63 H N -0.001 118.842 119.070 -0.378 0.000 2.415 63 H HA 0.236 4.793 4.556 0.001 0.000 0.297 63 H C 1.731 176.860 175.328 -0.333 0.000 1.048 63 H CA 0.827 56.726 56.048 -0.249 0.000 1.365 63 H CB -0.471 29.259 29.762 -0.052 0.000 1.421 63 H HN 0.394 nan 8.280 nan 0.000 0.533 64 E N 1.134 120.875 120.200 -0.764 0.000 2.070 64 E HA -0.137 4.214 4.350 0.001 0.000 0.197 64 E C 2.532 178.367 176.600 -1.274 0.000 1.004 64 E CA 1.669 57.594 56.400 -0.792 0.000 0.805 64 E CB 0.093 29.259 29.700 -0.889 0.000 0.744 64 E HN 0.239 nan 8.360 nan 0.000 0.451 65 V N 0.900 120.097 119.914 -1.196 0.000 2.252 65 V HA -0.286 3.835 4.120 0.001 0.000 0.249 65 V C 2.383 178.210 176.094 -0.446 0.000 1.056 65 V CA 1.620 63.355 62.300 -0.941 0.000 1.022 65 V CB -0.609 30.881 31.823 -0.555 0.000 0.641 65 V HN 0.133 nan 8.190 nan 0.000 0.445 66 V N 0.148 119.867 119.914 -0.326 0.000 2.220 66 V HA -0.319 3.802 4.120 0.001 0.000 0.246 66 V C 2.773 178.820 176.094 -0.078 0.000 1.049 66 V CA 2.302 64.522 62.300 -0.133 0.000 1.003 66 V CB -1.364 30.436 31.823 -0.038 0.000 0.634 66 V HN 0.577 nan 8.190 nan 0.000 0.444 67 A N -0.337 122.431 122.820 -0.087 0.000 1.909 67 A HA -0.313 4.007 4.320 0.001 0.000 0.221 67 A C 1.939 179.598 177.584 0.125 0.000 1.223 67 A CA 2.720 54.763 52.037 0.011 0.000 0.658 67 A CB -1.023 17.992 19.000 0.026 0.000 0.831 67 A HN 0.685 nan 8.150 nan 0.000 0.462 68 W N -0.519 120.764 121.300 -0.029 0.000 2.333 68 W HA -0.142 4.518 4.660 0.001 0.000 0.316 68 W C 2.231 178.709 176.519 -0.068 0.000 1.215 68 W CA 0.733 58.048 57.345 -0.049 0.000 1.278 68 W CB -1.586 27.835 29.460 -0.066 0.000 1.154 68 W HN 0.346 nan 8.180 nan 0.000 0.486 69 I N 0.507 121.172 120.570 0.158 0.000 2.127 69 I HA -0.369 3.802 4.170 0.001 0.000 0.241 69 I C 2.600 178.710 176.117 -0.013 0.000 1.075 69 I CA 2.104 63.425 61.300 0.036 0.000 1.334 69 I CB -0.771 37.230 38.000 0.002 0.000 1.040 69 I HN -0.076 nan 8.210 nan 0.000 0.405 70 K N 1.520 121.925 120.400 0.008 0.000 2.015 70 K HA -0.337 3.984 4.320 0.001 0.000 0.216 70 K C 2.217 178.812 176.600 -0.009 0.000 1.052 70 K CA 2.474 58.759 56.287 -0.003 0.000 0.937 70 K CB -0.171 32.337 32.500 0.014 0.000 0.719 70 K HN 0.095 nan 8.250 nan 0.000 0.446 71 K N 0.920 121.338 120.400 0.030 0.000 2.009 71 K HA -0.124 4.197 4.320 0.001 0.000 0.210 71 K C 1.982 178.569 176.600 -0.023 0.000 1.049 71 K CA 2.019 58.321 56.287 0.025 0.000 0.929 71 K CB -0.218 32.323 32.500 0.069 0.000 0.714 71 K HN 0.302 nan 8.250 nan 0.000 0.440 72 I N 0.219 120.759 120.570 -0.051 0.000 2.439 72 I HA -0.152 4.018 4.170 0.001 0.000 0.251 72 I C 1.408 177.330 176.117 -0.326 0.000 1.139 72 I CA 0.655 61.885 61.300 -0.116 0.000 1.438 72 I CB -0.158 37.784 38.000 -0.097 0.000 1.085 72 I HN 0.147 nan 8.210 nan 0.000 0.427 73 L N 0.375 121.354 121.223 -0.406 0.000 2.591 73 L HA 0.071 4.412 4.340 0.001 0.000 0.228 73 L C 0.528 177.246 176.870 -0.253 0.000 1.133 73 L CA 0.604 55.033 54.840 -0.685 0.000 0.880 73 L CB -1.284 40.509 42.059 -0.443 0.000 1.033 73 L HN 0.247 nan 8.230 nan 0.000 0.450 74 N N -1.090 117.542 118.700 -0.113 0.000 2.725 74 N HA -0.199 4.541 4.740 0.001 0.000 0.249 74 N C -0.273 175.242 175.510 0.008 0.000 1.103 74 N CA 0.327 53.369 53.050 -0.013 0.000 0.707 74 N CB -0.930 37.578 38.487 0.036 0.000 1.043 74 N HN 0.013 nan 8.380 nan 0.000 0.553 75 L N 0.413 121.629 121.223 -0.011 0.000 2.476 75 L HA 0.112 4.453 4.340 0.001 0.000 0.264 75 L C 1.773 178.644 176.870 0.002 0.000 1.224 75 L CA 0.742 55.583 54.840 0.001 0.000 0.821 75 L CB 0.275 42.327 42.059 -0.012 0.000 1.101 75 L HN 0.170 nan 8.230 nan 0.000 0.488 76 E N -0.205 119.993 120.200 -0.002 0.000 2.400 76 E HA 0.096 4.447 4.350 0.001 0.000 0.195 76 E C -0.025 176.571 176.600 -0.007 0.000 1.012 76 E CA 0.398 56.796 56.400 -0.002 0.000 0.875 76 E CB 0.527 30.225 29.700 -0.003 0.000 0.859 76 E HN 0.391 nan 8.360 nan 0.000 0.498 77 K N -0.426 119.966 120.400 -0.013 0.000 2.562 77 K HA 0.649 4.970 4.320 0.001 0.000 0.267 77 K C -2.000 174.591 176.600 -0.015 0.000 0.938 77 K CA -0.554 55.725 56.287 -0.013 0.000 0.840 77 K CB 1.959 34.448 32.500 -0.018 0.000 1.390 77 K HN 0.003 nan 8.250 nan 0.000 0.428 78 A N 1.158 123.974 122.820 -0.007 0.000 2.581 78 A HA 0.929 5.250 4.320 0.001 0.000 0.290 78 A C -1.152 176.437 177.584 0.008 0.000 1.119 78 A CA -0.294 51.740 52.037 -0.005 0.000 0.670 78 A CB 1.712 20.708 19.000 -0.007 0.000 1.280 78 A HN 0.911 nan 8.150 nan 0.000 0.425 79 G N -0.906 107.905 108.800 0.018 0.000 2.489 79 G HA2 0.650 4.611 3.960 0.001 0.000 0.291 79 G HA3 0.650 4.611 3.960 0.001 0.000 0.291 79 G C -1.423 173.511 174.900 0.058 0.000 1.487 79 G CA 0.017 45.137 45.100 0.033 0.000 0.795 79 G HN 2.095 nan 8.290 nan 0.000 0.513 80 H N -1.961 117.092 119.070 -0.029 0.000 2.747 80 H HA 0.791 5.348 4.556 0.001 0.000 0.371 80 H C 0.067 175.385 175.328 -0.016 0.000 1.161 80 H CA -0.745 55.281 56.048 -0.038 0.000 1.167 80 H CB 2.264 31.995 29.762 -0.052 0.000 1.732 80 H HN 0.840 nan 8.280 nan 0.000 0.544 81 G N 0.433 109.237 108.800 0.006 0.000 2.384 81 G HA2 0.515 4.476 3.960 0.001 0.000 0.316 81 G HA3 0.515 4.476 3.960 0.001 0.000 0.316 81 G C 0.002 174.947 174.900 0.076 0.000 1.160 81 G CA -0.536 44.553 45.100 -0.018 0.000 0.936 81 G HN 1.365 nan 8.290 nan 0.000 0.455 82 G N 1.247 110.084 108.800 0.063 0.000 3.129 82 G HA2 0.195 4.155 3.960 0.001 0.000 0.385 82 G HA3 0.195 4.155 3.960 0.001 0.000 0.385 82 G C 0.085 175.116 174.900 0.218 0.000 1.046 82 G CA -0.031 45.135 45.100 0.110 0.000 0.933 82 G HN 1.575 nan 8.290 nan 0.000 0.424 83 T N 1.170 115.867 114.554 0.239 0.000 2.897 83 T HA 0.676 5.027 4.350 0.001 0.000 0.294 83 T C 0.484 175.251 174.700 0.112 0.000 1.004 83 T CA -0.472 61.777 62.100 0.250 0.000 1.106 83 T CB 0.891 69.980 68.868 0.368 0.000 0.949 83 T HN 0.754 nan 8.240 nan 0.000 0.520 84 L N 3.617 124.858 121.223 0.029 0.000 2.331 84 L HA 0.704 5.045 4.340 0.001 0.000 0.275 84 L C 0.749 177.618 176.870 -0.000 0.000 1.022 84 L CA -0.608 54.252 54.840 0.033 0.000 0.812 84 L CB 1.201 43.270 42.059 0.015 0.000 1.257 84 L HN 0.960 nan 8.230 nan 0.000 0.435 85 A N 3.518 126.350 122.820 0.019 0.000 2.445 85 A HA 0.405 4.726 4.320 0.001 0.000 0.242 85 A C -1.657 175.906 177.584 -0.034 0.000 1.075 85 A CA -0.720 51.314 52.037 -0.004 0.000 0.777 85 A CB -0.320 18.681 19.000 0.002 0.000 1.013 85 A HN 0.716 nan 8.150 nan 0.000 0.493 86 P HA -0.153 nan 4.420 nan 0.000 0.216 86 P C 0.993 178.267 177.300 -0.043 0.000 1.150 86 P CA 1.580 64.637 63.100 -0.071 0.000 0.843 86 P CB 0.126 31.786 31.700 -0.066 0.000 0.787 87 K N -0.964 119.421 120.400 -0.025 0.000 2.217 87 K HA 0.026 4.346 4.320 0.001 0.000 0.202 87 K C 0.428 177.025 176.600 -0.005 0.000 1.051 87 K CA 0.348 56.628 56.287 -0.011 0.000 0.952 87 K CB -0.263 32.233 32.500 -0.007 0.000 0.736 87 K HN 0.006 nan 8.250 nan 0.000 0.453 88 V N 2.150 122.061 119.914 -0.004 0.000 2.637 88 V HA 0.011 4.132 4.120 0.001 0.000 0.296 88 V C 0.494 176.590 176.094 0.005 0.000 1.046 88 V CA -0.274 62.033 62.300 0.012 0.000 1.066 88 V CB 1.187 33.031 31.823 0.034 0.000 0.968 88 V HN 0.274 nan 8.190 nan 0.000 0.483 89 S N 3.269 118.978 115.700 0.015 0.000 2.798 89 S HA 1.014 5.484 4.470 0.001 0.000 0.312 89 S C 0.034 174.642 174.600 0.013 0.000 1.122 89 S CA 0.102 58.305 58.200 0.005 0.000 0.949 89 S CB 1.959 65.166 63.200 0.010 0.000 1.235 89 S HN 2.161 nan 8.310 nan 0.000 0.552 90 G N -0.777 108.022 108.800 -0.001 0.000 2.422 90 G HA2 0.013 3.973 3.960 0.001 0.000 0.607 90 G HA3 0.013 3.973 3.960 0.001 0.000 0.607 90 G C -0.818 174.063 174.900 -0.032 0.000 1.270 90 G CA -0.512 44.583 45.100 -0.008 0.000 0.992 90 G HN 1.543 nan 8.290 nan 0.000 0.499 91 V N 0.540 120.427 119.914 -0.045 0.000 2.452 91 V HA 0.330 4.451 4.120 0.001 0.000 0.286 91 V C 0.566 176.612 176.094 -0.082 0.000 0.995 91 V CA 1.350 63.612 62.300 -0.063 0.000 1.116 91 V CB 0.395 32.188 31.823 -0.050 0.000 0.954 91 V HN 1.134 nan 8.190 nan 0.000 0.473 92 L N 9.598 130.753 121.223 -0.114 0.000 2.446 92 L HA 0.657 4.998 4.340 0.001 0.000 0.268 92 L C -2.552 174.192 176.870 -0.210 0.000 0.975 92 L CA -1.537 53.227 54.840 -0.127 0.000 0.848 92 L CB 2.505 44.494 42.059 -0.116 0.000 1.225 92 L HN 0.332 nan 8.230 nan 0.000 0.410 93 P HA 0.237 nan 4.420 nan 0.000 0.281 93 P C -1.175 175.985 177.300 -0.233 0.000 1.252 93 P CA -0.154 62.648 63.100 -0.495 0.000 0.778 93 P CB 1.583 32.779 31.700 -0.840 0.000 0.895 94 V N 3.115 122.901 119.914 -0.213 0.000 2.378 94 V HA 0.590 4.710 4.120 0.001 0.000 0.288 94 V C 0.461 176.502 176.094 -0.087 0.000 1.016 94 V CA -0.878 61.365 62.300 -0.096 0.000 0.840 94 V CB 1.175 32.945 31.823 -0.088 0.000 0.994 94 V HN 0.678 nan 8.190 nan 0.000 0.431 95 A N 6.342 129.137 122.820 -0.041 0.000 2.306 95 A HA 0.909 5.229 4.320 0.001 0.000 0.314 95 A C -0.619 176.946 177.584 -0.031 0.000 1.164 95 A CA -0.458 51.561 52.037 -0.031 0.000 0.822 95 A CB 0.606 19.604 19.000 -0.004 0.000 1.130 95 A HN 0.821 nan 8.150 nan 0.000 0.496 96 L N 1.963 123.158 121.223 -0.047 0.000 2.346 96 L HA 0.489 4.829 4.340 0.001 0.000 0.274 96 L C 0.718 177.542 176.870 -0.075 0.000 1.007 96 L CA -0.830 53.974 54.840 -0.059 0.000 0.818 96 L CB 1.187 43.198 42.059 -0.080 0.000 1.284 96 L HN 0.940 nan 8.230 nan 0.000 0.424 97 E N 1.303 121.460 120.200 -0.073 0.000 3.365 97 E HA -0.301 4.050 4.350 0.001 0.000 0.433 97 E C 0.889 177.427 176.600 -0.103 0.000 1.581 97 E CA 1.678 58.016 56.400 -0.103 0.000 1.316 97 E CB -0.692 28.907 29.700 -0.168 0.000 1.452 97 E HN 0.606 nan 8.360 nan 0.000 0.452 98 K N 0.809 121.078 120.400 -0.218 0.000 2.439 98 K HA 0.141 4.462 4.320 0.001 0.000 0.197 98 K C 1.759 178.413 176.600 0.091 0.000 1.041 98 K CA 0.969 57.176 56.287 -0.133 0.000 0.970 98 K CB -0.077 32.164 32.500 -0.431 0.000 0.773 98 K HN 0.418 nan 8.250 nan 0.000 0.479 99 A N 1.109 123.945 122.820 0.026 0.000 2.178 99 A HA -0.067 4.254 4.320 0.001 0.000 0.211 99 A C 2.173 179.811 177.584 0.091 0.000 1.157 99 A CA 1.325 53.406 52.037 0.072 0.000 0.780 99 A CB -0.604 18.398 19.000 0.003 0.000 0.828 99 A HN 0.407 nan 8.150 nan 0.000 0.476 100 T N -0.698 113.904 114.554 0.080 0.000 2.685 100 T HA -0.285 4.066 4.350 0.001 0.000 0.268 100 T C 1.846 176.609 174.700 0.106 0.000 1.034 100 T CA 1.827 63.964 62.100 0.062 0.000 1.149 100 T CB -0.533 68.352 68.868 0.029 0.000 0.860 100 T HN 0.536 nan 8.240 nan 0.000 0.449 101 R N 0.922 121.551 120.500 0.215 0.000 2.241 101 R HA 0.022 4.363 4.340 0.001 0.000 0.224 101 R C 2.646 179.113 176.300 0.279 0.000 1.101 101 R CA 1.130 57.374 56.100 0.240 0.000 0.995 101 R CB -0.725 29.719 30.300 0.240 0.000 0.870 101 R HN 0.638 nan 8.270 nan 0.000 0.463 102 V N -2.235 117.792 119.914 0.189 0.000 2.332 102 V HA -0.233 3.887 4.120 0.001 0.000 0.248 102 V C 2.175 178.314 176.094 0.075 0.000 1.055 102 V CA 1.611 63.929 62.300 0.031 0.000 1.038 102 V CB -1.023 30.690 31.823 -0.183 0.000 0.651 102 V HN 0.026 nan 8.190 nan 0.000 0.450 103 V N 0.632 120.585 119.914 0.066 0.000 2.295 103 V HA -0.535 3.585 4.120 0.001 0.000 0.261 103 V C 2.836 178.967 176.094 0.061 0.000 1.097 103 V CA 3.031 65.364 62.300 0.056 0.000 1.100 103 V CB -1.151 30.681 31.823 0.015 0.000 0.737 103 V HN 0.769 nan 8.190 nan 0.000 0.458 104 Q N -0.741 119.098 119.800 0.065 0.000 2.028 104 Q HA -0.425 3.916 4.340 0.001 0.000 0.215 104 Q C 2.295 178.341 176.000 0.076 0.000 1.041 104 Q CA 2.496 58.336 55.803 0.062 0.000 0.897 104 Q CB -0.801 27.983 28.738 0.076 0.000 1.017 104 Q HN 0.751 nan 8.270 nan 0.000 0.418 105 A N 0.537 123.417 122.820 0.099 0.000 2.001 105 A HA -0.256 4.064 4.320 0.001 0.000 0.224 105 A C 2.076 179.785 177.584 0.208 0.000 1.203 105 A CA 2.294 54.419 52.037 0.147 0.000 0.667 105 A CB -0.897 18.208 19.000 0.176 0.000 0.823 105 A HN 0.385 nan 8.150 nan 0.000 0.473 106 L N -1.273 120.025 121.223 0.124 0.000 2.307 106 L HA -0.012 4.329 4.340 0.001 0.000 0.211 106 L C 2.135 179.041 176.870 0.060 0.000 1.099 106 L CA -0.071 54.811 54.840 0.070 0.000 0.816 106 L CB -0.363 41.744 42.059 0.080 0.000 0.952 106 L HN 0.206 nan 8.230 nan 0.000 0.455 107 L N 0.807 122.065 121.223 0.058 0.000 2.012 107 L HA -0.118 4.223 4.340 0.001 0.000 0.210 107 L C 0.113 177.008 176.870 0.042 0.000 1.073 107 L CA 2.180 57.043 54.840 0.039 0.000 0.748 107 L CB -2.589 39.484 42.059 0.023 0.000 0.891 107 L HN 0.278 nan 8.230 nan 0.000 0.431 108 P HA 0.009 nan 4.420 nan 0.000 0.231 108 P C 0.459 177.800 177.300 0.070 0.000 1.168 108 P CA 0.536 63.671 63.100 0.058 0.000 0.779 108 P CB 0.153 31.887 31.700 0.057 0.000 0.844 109 A N 0.727 123.593 122.820 0.076 0.000 2.386 109 A HA 0.500 4.820 4.320 0.001 0.000 0.248 109 A C 0.930 178.519 177.584 0.009 0.000 1.082 109 A CA 0.070 52.139 52.037 0.054 0.000 0.789 109 A CB -0.346 18.643 19.000 -0.020 0.000 1.025 109 A HN 0.198 nan 8.150 nan 0.000 0.490 110 G N 0.527 109.310 108.800 -0.029 0.000 2.483 110 G HA2 0.478 4.439 3.960 0.001 0.000 0.248 110 G HA3 0.478 4.439 3.960 0.001 0.000 0.248 110 G C -0.283 174.576 174.900 -0.067 0.000 1.248 110 G CA -0.222 44.844 45.100 -0.056 0.000 0.838 110 G HN 0.647 nan 8.290 nan 0.000 0.566 111 K N -0.139 120.245 120.400 -0.027 0.000 2.208 111 K HA 0.575 4.896 4.320 0.001 0.000 0.247 111 K C -0.408 176.119 176.600 -0.122 0.000 0.953 111 K CA -0.581 55.650 56.287 -0.095 0.000 0.837 111 K CB 2.248 34.767 32.500 0.031 0.000 1.131 111 K HN 0.618 nan 8.250 nan 0.000 0.431 112 E N 1.344 121.353 120.200 -0.320 0.000 2.331 112 E HA 0.415 4.766 4.350 0.001 0.000 0.275 112 E C -1.483 174.889 176.600 -0.379 0.000 0.895 112 E CA -0.609 55.670 56.400 -0.201 0.000 0.753 112 E CB 1.091 30.746 29.700 -0.075 0.000 1.216 112 E HN 0.485 nan 8.360 nan 0.000 0.434 113 Y N 0.749 121.036 120.300 -0.022 0.000 2.644 113 Y HA 0.603 5.153 4.550 0.001 0.000 0.338 113 Y C -0.864 174.999 175.900 -0.063 0.000 1.119 113 Y CA -0.844 57.234 58.100 -0.036 0.000 1.060 113 Y CB 2.260 40.695 38.460 -0.041 0.000 1.294 113 Y HN 0.254 nan 8.280 nan 0.000 0.472 114 V N 1.412 121.386 119.914 0.100 0.000 2.709 114 V HA 0.902 5.023 4.120 0.001 0.000 0.308 114 V C -0.982 175.012 176.094 -0.166 0.000 1.062 114 V CA -0.700 61.566 62.300 -0.058 0.000 0.901 114 V CB 1.551 33.359 31.823 -0.025 0.000 1.003 114 V HN 0.818 nan 8.190 nan 0.000 0.425 115 A N 4.138 126.701 122.820 -0.428 0.000 2.486 115 A HA 0.884 5.205 4.320 0.001 0.000 0.300 115 A C -1.744 175.540 177.584 -0.499 0.000 1.048 115 A CA -0.546 51.178 52.037 -0.522 0.000 0.696 115 A CB 1.744 20.264 19.000 -0.800 0.000 1.278 115 A HN 0.802 nan 8.150 nan 0.000 0.405 116 L N 2.254 123.330 121.223 -0.245 0.000 2.287 116 L HA 0.652 4.993 4.340 0.001 0.000 0.287 116 L C -0.224 176.609 176.870 -0.062 0.000 1.022 116 L CA -0.228 54.538 54.840 -0.123 0.000 0.814 116 L CB 1.101 43.129 42.059 -0.051 0.000 1.217 116 L HN 0.787 nan 8.230 nan 0.000 0.420 117 M N 4.689 124.294 119.600 0.010 0.000 2.066 117 M HA 0.287 4.768 4.480 0.001 0.000 0.340 117 M C -1.225 175.028 176.300 -0.077 0.000 1.053 117 M CA -0.632 54.676 55.300 0.012 0.000 0.983 117 M CB 0.464 33.162 32.600 0.163 0.000 1.520 117 M HN 0.729 nan 8.290 nan 0.000 0.428 118 H N 4.132 123.004 119.070 -0.331 0.000 2.548 118 H HA 0.524 5.080 4.556 0.001 0.000 0.331 118 H C -1.437 173.670 175.328 -0.368 0.000 1.093 118 H CA 0.021 55.863 56.048 -0.344 0.000 1.367 118 H CB 0.916 30.452 29.762 -0.377 0.000 1.455 118 H HN 0.695 nan 8.280 nan 0.000 0.519 119 L N 4.583 125.334 121.223 -0.787 0.000 2.344 119 L HA 0.276 4.617 4.340 0.001 0.000 0.272 119 L C 0.072 176.766 176.870 -0.293 0.000 1.035 119 L CA -0.604 53.934 54.840 -0.504 0.000 0.807 119 L CB 1.365 43.225 42.059 -0.331 0.000 1.237 119 L HN 0.852 nan 8.230 nan 0.000 0.442 120 H N 1.247 120.279 119.070 -0.063 0.000 2.540 120 H HA 0.511 5.068 4.556 0.001 0.000 0.264 120 H C 0.242 175.566 175.328 -0.006 0.000 1.427 120 H CA -0.396 55.669 56.048 0.029 0.000 1.103 120 H CB 0.403 30.215 29.762 0.084 0.000 1.572 120 H HN 0.725 nan 8.280 nan 0.000 0.511 121 G N 0.762 109.591 108.800 0.048 0.000 2.329 121 G HA2 -0.094 3.867 3.960 0.001 0.000 0.308 121 G HA3 -0.094 3.867 3.960 0.001 0.000 0.308 121 G C -1.826 173.060 174.900 -0.023 0.000 1.587 121 G CA -1.139 43.973 45.100 0.020 0.000 0.978 121 G HN 0.166 nan 8.290 nan 0.000 0.685 122 D N 0.679 121.072 120.400 -0.012 0.000 2.347 122 D HA 0.436 5.077 4.640 0.001 0.000 0.235 122 D C 0.277 176.565 176.300 -0.020 0.000 1.149 122 D CA 0.060 54.048 54.000 -0.020 0.000 0.850 122 D CB 1.932 42.728 40.800 -0.006 0.000 1.061 122 D HN 0.282 nan 8.370 nan 0.000 0.487 123 V N 4.410 124.306 119.914 -0.030 0.000 2.483 123 V HA 0.282 4.403 4.120 0.001 0.000 0.295 123 V C -1.948 174.135 176.094 -0.019 0.000 1.035 123 V CA -1.742 60.543 62.300 -0.024 0.000 0.896 123 V CB 1.553 33.356 31.823 -0.032 0.000 0.986 123 V HN 0.387 nan 8.190 nan 0.000 0.447 124 P HA -0.028 nan 4.420 nan 0.000 0.263 124 P C 0.743 178.038 177.300 -0.008 0.000 1.175 124 P CA 0.416 63.511 63.100 -0.008 0.000 0.761 124 P CB 0.933 32.630 31.700 -0.005 0.000 0.794 125 E N 1.699 121.896 120.200 -0.005 0.000 2.051 125 E HA -0.263 4.088 4.350 0.001 0.000 0.192 125 E C 1.219 177.819 176.600 -0.001 0.000 0.991 125 E CA 1.420 57.819 56.400 -0.003 0.000 0.799 125 E CB -0.104 29.598 29.700 0.003 0.000 0.748 125 E HN 0.424 nan 8.360 nan 0.000 0.449 126 D N 0.035 120.435 120.400 0.001 0.000 2.158 126 D HA -0.177 4.464 4.640 0.001 0.000 0.197 126 D C 1.628 177.929 176.300 0.001 0.000 0.995 126 D CA 1.352 55.354 54.000 0.003 0.000 0.846 126 D CB 0.165 40.967 40.800 0.003 0.000 0.941 126 D HN 0.108 nan 8.370 nan 0.000 0.456 127 K N -0.254 120.145 120.400 -0.002 0.000 2.361 127 K HA 0.066 4.387 4.320 0.001 0.000 0.196 127 K C 2.164 178.761 176.600 -0.006 0.000 1.039 127 K CA 0.149 56.434 56.287 -0.004 0.000 1.001 127 K CB 0.241 32.738 32.500 -0.005 0.000 0.795 127 K HN 0.315 nan 8.250 nan 0.000 0.495 128 I N 2.207 122.771 120.570 -0.010 0.000 2.193 128 I HA -0.201 3.970 4.170 0.001 0.000 0.240 128 I C 2.294 178.401 176.117 -0.016 0.000 1.084 128 I CA 1.033 62.321 61.300 -0.019 0.000 1.365 128 I CB -0.479 37.506 38.000 -0.025 0.000 1.064 128 I HN 0.026 nan 8.210 nan 0.000 0.410 129 I N -0.850 119.716 120.570 -0.007 0.000 3.294 129 I HA -0.180 3.990 4.170 0.001 0.000 0.287 129 I C 2.035 178.156 176.117 0.006 0.000 1.328 129 I CA 1.064 62.364 61.300 0.000 0.000 1.375 129 I CB -0.277 37.731 38.000 0.013 0.000 1.045 129 I HN 0.253 nan 8.210 nan 0.000 0.522 130 Q N 0.770 120.573 119.800 0.005 0.000 2.387 130 Q HA 0.055 4.396 4.340 0.001 0.000 0.212 130 Q C 2.015 178.025 176.000 0.017 0.000 0.925 130 Q CA 1.417 57.226 55.803 0.009 0.000 0.901 130 Q CB -0.115 28.625 28.738 0.004 0.000 1.020 130 Q HN 0.387 nan 8.270 nan 0.000 0.545 131 V N 0.323 120.251 119.914 0.023 0.000 2.667 131 V HA -0.128 3.993 4.120 0.001 0.000 0.252 131 V C 1.737 177.904 176.094 0.122 0.000 1.065 131 V CA 1.113 63.449 62.300 0.059 0.000 1.083 131 V CB -0.231 31.625 31.823 0.055 0.000 0.692 131 V HN 0.372 nan 8.190 nan 0.000 0.468 132 M N 0.052 119.679 119.600 0.045 0.000 2.067 132 M HA -0.165 4.315 4.480 0.001 0.000 0.260 132 M C 2.228 178.570 176.300 0.069 0.000 1.069 132 M CA 2.367 57.669 55.300 0.004 0.000 1.117 132 M CB -1.259 31.290 32.600 -0.086 0.000 1.334 132 M HN 0.398 nan 8.290 nan 0.000 0.407 133 K N 0.984 121.412 120.400 0.047 0.000 2.015 133 K HA -0.266 4.055 4.320 0.001 0.000 0.216 133 K C 1.740 178.373 176.600 0.055 0.000 1.052 133 K CA 2.272 58.588 56.287 0.049 0.000 0.937 133 K CB -0.371 32.147 32.500 0.029 0.000 0.719 133 K HN 0.302 nan 8.250 nan 0.000 0.446 134 E N -0.670 119.547 120.200 0.028 0.000 2.331 134 E HA -0.146 4.205 4.350 0.001 0.000 0.199 134 E C 1.121 177.650 176.600 -0.119 0.000 1.008 134 E CA 0.737 57.104 56.400 -0.055 0.000 0.843 134 E CB -0.117 29.520 29.700 -0.105 0.000 0.761 134 E HN 0.337 nan 8.360 nan 0.000 0.507 135 F N 0.934 120.859 119.950 -0.042 0.000 2.754 135 F HA 0.113 4.641 4.527 0.001 0.000 0.303 135 F C 0.469 176.246 175.800 -0.039 0.000 1.196 135 F CA 0.426 58.399 58.000 -0.045 0.000 1.416 135 F CB 0.202 39.160 39.000 -0.069 0.000 1.092 135 F HN -0.126 nan 8.300 nan 0.000 0.541 136 E N 0.045 120.299 120.200 0.091 0.000 2.115 136 E HA 0.500 4.851 4.350 0.001 0.000 0.282 136 E C 0.519 177.128 176.600 0.015 0.000 0.987 136 E CA 0.185 56.625 56.400 0.066 0.000 0.797 136 E CB 0.482 30.228 29.700 0.077 0.000 1.086 136 E HN 0.329 nan 8.360 nan 0.000 0.397 137 G N 3.556 112.349 108.800 -0.012 0.000 2.337 137 G HA2 -0.184 3.777 3.960 0.001 0.000 0.197 137 G HA3 -0.184 3.777 3.960 0.001 0.000 0.197 137 G C -1.138 173.716 174.900 -0.077 0.000 1.238 137 G CA -0.884 44.184 45.100 -0.053 0.000 1.119 137 G HN 0.546 nan 8.290 nan 0.000 0.514 138 E N 0.732 120.890 120.200 -0.070 0.000 2.104 138 E HA 0.402 4.753 4.350 0.001 0.000 0.278 138 E C 0.261 176.833 176.600 -0.045 0.000 1.127 138 E CA 0.068 56.430 56.400 -0.064 0.000 0.897 138 E CB 0.494 30.163 29.700 -0.052 0.000 1.043 138 E HN 0.729 nan 8.360 nan 0.000 0.410 139 I N -0.259 120.298 120.570 -0.021 0.000 2.562 139 I HA 0.415 4.585 4.170 0.001 0.000 0.301 139 I C -0.402 175.735 176.117 0.034 0.000 1.003 139 I CA -0.935 60.372 61.300 0.013 0.000 1.127 139 I CB 1.027 39.090 38.000 0.105 0.000 1.304 139 I HN 0.303 nan 8.210 nan 0.000 0.446 140 I N 4.576 125.174 120.570 0.046 0.000 2.496 140 I HA 0.152 4.323 4.170 0.001 0.000 0.285 140 I C 0.401 176.585 176.117 0.111 0.000 1.080 140 I CA 0.168 61.506 61.300 0.063 0.000 1.404 140 I CB 1.118 39.150 38.000 0.053 0.000 1.403 140 I HN 0.827 nan 8.210 nan 0.000 0.539 141 Q N 5.816 125.669 119.800 0.090 0.000 2.164 141 Q HA 0.340 4.680 4.340 0.001 0.000 0.226 141 Q C 0.175 176.239 176.000 0.107 0.000 0.813 141 Q CA -0.327 55.534 55.803 0.097 0.000 0.978 141 Q CB 0.793 29.568 28.738 0.061 0.000 1.149 141 Q HN 0.560 nan 8.270 nan 0.000 0.489 142 R N 0.588 121.149 120.500 0.101 0.000 2.633 142 R HA 0.395 4.735 4.340 0.001 0.000 0.256 142 R C -3.113 173.231 176.300 0.074 0.000 1.131 142 R CA -1.448 54.708 56.100 0.094 0.000 0.994 142 R CB 1.134 31.476 30.300 0.070 0.000 1.261 142 R HN 0.022 nan 8.270 nan 0.000 0.446 143 P HA 0.243 nan 4.420 nan 0.000 0.271 143 P C -2.260 175.061 177.300 0.035 0.000 1.218 143 P CA -0.823 62.305 63.100 0.047 0.000 0.780 143 P CB 0.555 32.280 31.700 0.042 0.000 0.901 144 P HA 0.160 nan 4.420 nan 0.000 0.310 144 P C -0.059 177.251 177.300 0.016 0.000 1.384 144 P CA -0.612 62.500 63.100 0.020 0.000 0.858 144 P CB -0.033 31.677 31.700 0.015 0.000 2.156 145 L N -0.068 121.162 121.223 0.012 0.000 4.053 145 L HA -0.242 4.099 4.340 0.001 0.000 0.479 145 L C 0.728 177.604 176.870 0.010 0.000 0.886 145 L CA 0.336 55.181 54.840 0.009 0.000 0.766 145 L CB -0.153 41.910 42.059 0.007 0.000 1.153 145 L HN 0.217 nan 8.230 nan 0.000 0.861 146 R N 1.268 121.774 120.500 0.010 0.000 2.471 146 R HA 0.375 4.715 4.340 0.001 0.000 0.113 146 R C 1.580 177.885 176.300 0.008 0.000 1.392 146 R CA 0.501 56.607 56.100 0.010 0.000 1.211 146 R CB -0.378 29.929 30.300 0.012 0.000 1.102 146 R HN 0.635 nan 8.270 nan 0.000 0.430 147 S N -0.430 115.275 115.700 0.008 0.000 2.456 147 S HA 0.266 4.737 4.470 0.001 0.000 0.224 147 S C 0.829 175.432 174.600 0.006 0.000 1.035 147 S CA 0.190 58.393 58.200 0.006 0.000 0.940 147 S CB -0.092 63.111 63.200 0.006 0.000 0.799 147 S HN 0.473 nan 8.310 nan 0.000 0.508 148 A N 2.822 125.647 122.820 0.007 0.000 2.752 148 A HA 0.453 4.774 4.320 0.001 0.000 0.292 148 A C 0.229 177.817 177.584 0.007 0.000 1.597 148 A CA -0.369 51.672 52.037 0.007 0.000 1.241 148 A CB -0.875 18.130 19.000 0.009 0.000 1.061 148 A HN 0.374 nan 8.150 nan 0.000 0.576 149 V N 5.074 124.991 119.914 0.005 0.000 2.359 149 V HA 0.001 4.122 4.120 0.001 0.000 0.248 149 V C 0.752 176.848 176.094 0.004 0.000 1.091 149 V CA 0.304 62.606 62.300 0.004 0.000 1.103 149 V CB -0.847 30.978 31.823 0.003 0.000 1.176 149 V HN 0.756 nan 8.190 nan 0.000 0.488 150 K N 4.329 124.732 120.400 0.005 0.000 2.090 150 K HA 0.526 4.847 4.320 0.001 0.000 0.250 150 K C 0.411 177.013 176.600 0.004 0.000 1.004 150 K CA -0.756 55.534 56.287 0.005 0.000 0.919 150 K CB 1.504 34.008 32.500 0.007 0.000 1.045 150 K HN 0.498 nan 8.250 nan 0.000 0.471 151 R N 0.712 121.214 120.500 0.004 0.000 2.523 151 R HA 0.253 4.593 4.340 0.001 0.000 0.216 151 R C 0.017 176.319 176.300 0.004 0.000 1.279 151 R CA -0.586 55.516 56.100 0.003 0.000 1.015 151 R CB 0.154 30.456 30.300 0.003 0.000 1.756 151 R HN 0.786 nan 8.270 nan 0.000 0.528 152 R N -0.681 119.822 120.500 0.004 0.000 3.315 152 R HA -0.255 4.086 4.340 0.001 0.000 0.657 152 R C -0.771 175.532 176.300 0.006 0.000 0.241 152 R CA 0.708 56.810 56.100 0.004 0.000 2.014 152 R CB -0.925 29.378 30.300 0.005 0.000 0.806 152 R HN 0.507 nan 8.270 nan 0.000 0.643 153 L N -1.917 119.310 121.223 0.007 0.000 2.940 153 L HA 0.368 4.708 4.340 0.001 0.000 0.270 153 L C -0.819 176.058 176.870 0.012 0.000 1.030 153 L CA -0.767 54.078 54.840 0.010 0.000 0.928 153 L CB 2.008 44.072 42.059 0.008 0.000 1.506 153 L HN 0.598 nan 8.230 nan 0.000 0.405 154 R N 1.439 121.949 120.500 0.017 0.000 3.701 154 R HA 0.201 4.541 4.340 0.001 0.000 0.210 154 R C -0.425 175.888 176.300 0.022 0.000 1.598 154 R CA -0.092 56.020 56.100 0.021 0.000 1.427 154 R CB 0.119 30.436 30.300 0.028 0.000 1.339 154 R HN 0.538 nan 8.270 nan 0.000 0.720 155 T N 0.430 114.991 114.554 0.012 0.000 2.897 155 T HA 0.291 4.642 4.350 0.001 0.000 0.294 155 T C -0.135 174.567 174.700 0.005 0.000 1.004 155 T CA -0.352 61.752 62.100 0.006 0.000 1.106 155 T CB 0.700 69.565 68.868 -0.006 0.000 0.949 155 T HN 0.359 nan 8.240 nan 0.000 0.520 156 R N 2.472 122.974 120.500 0.003 0.000 2.686 156 R HA 0.485 4.825 4.340 0.001 0.000 0.286 156 R C -0.888 175.386 176.300 -0.042 0.000 0.969 156 R CA -0.829 55.268 56.100 -0.004 0.000 0.898 156 R CB 1.046 31.356 30.300 0.016 0.000 1.183 156 R HN 0.478 nan 8.270 nan 0.000 0.456 157 K N 2.687 123.032 120.400 -0.092 0.000 2.201 157 K HA 0.374 4.695 4.320 0.001 0.000 0.278 157 K C -0.893 175.522 176.600 -0.309 0.000 1.027 157 K CA -0.569 55.562 56.287 -0.261 0.000 0.909 157 K CB 1.861 34.104 32.500 -0.428 0.000 1.062 157 K HN 0.271 nan 8.250 nan 0.000 0.465 158 V N 4.793 124.540 119.914 -0.278 0.000 2.407 158 V HA 0.164 4.284 4.120 0.001 0.000 0.291 158 V C 0.307 176.299 176.094 -0.169 0.000 1.018 158 V CA -0.636 61.578 62.300 -0.143 0.000 0.842 158 V CB 0.753 32.578 31.823 0.002 0.000 0.996 158 V HN 0.675 nan 8.190 nan 0.000 0.426 159 Y N 4.361 124.685 120.300 0.040 0.000 2.243 159 Y HA 0.102 4.652 4.550 0.001 0.000 0.293 159 Y C 0.721 176.754 175.900 0.223 0.000 1.124 159 Y CA 0.828 58.997 58.100 0.115 0.000 1.159 159 Y CB 0.073 38.618 38.460 0.141 0.000 1.008 159 Y HN 0.727 nan 8.280 nan 0.000 0.527 160 Y N -3.067 117.367 120.300 0.222 0.000 2.592 160 Y HA 0.644 5.195 4.550 0.001 0.000 0.334 160 Y C -1.664 174.323 175.900 0.146 0.000 1.136 160 Y CA -2.431 55.759 58.100 0.150 0.000 1.042 160 Y CB 0.949 39.490 38.460 0.136 0.000 1.325 160 Y HN -0.306 nan 8.280 nan 0.000 0.457 161 I N 2.663 123.390 120.570 0.262 0.000 2.439 161 I HA 0.360 4.531 4.170 0.001 0.000 0.285 161 I C -1.024 175.249 176.117 0.259 0.000 1.021 161 I CA -0.531 60.876 61.300 0.178 0.000 1.091 161 I CB 1.630 39.650 38.000 0.033 0.000 1.242 161 I HN 0.847 nan 8.210 nan 0.000 0.439 162 E N 5.532 125.936 120.200 0.340 0.000 2.185 162 E HA 0.458 4.809 4.350 0.001 0.000 0.261 162 E C -1.241 175.514 176.600 0.258 0.000 0.879 162 E CA -0.550 56.017 56.400 0.277 0.000 0.756 162 E CB 2.040 31.919 29.700 0.298 0.000 1.152 162 E HN 0.367 nan 8.360 nan 0.000 0.416 163 V N 6.604 126.626 119.914 0.180 0.000 2.353 163 V HA 0.095 4.216 4.120 0.001 0.000 0.264 163 V C 0.883 177.055 176.094 0.130 0.000 1.049 163 V CA -0.186 62.220 62.300 0.176 0.000 0.896 163 V CB 0.473 32.359 31.823 0.106 0.000 1.025 163 V HN 0.762 nan 8.190 nan 0.000 0.475 164 L N 2.792 124.095 121.223 0.132 0.000 2.068 164 L HA 0.230 4.571 4.340 0.001 0.000 0.204 164 L C 1.010 177.922 176.870 0.070 0.000 1.076 164 L CA 1.476 56.370 54.840 0.089 0.000 0.753 164 L CB -0.121 41.984 42.059 0.078 0.000 0.910 164 L HN 0.634 nan 8.230 nan 0.000 0.439 165 E N -0.719 119.526 120.200 0.074 0.000 2.383 165 E HA 0.597 4.947 4.350 0.001 0.000 0.275 165 E C -1.261 175.376 176.600 0.060 0.000 0.918 165 E CA -0.598 55.836 56.400 0.056 0.000 0.764 165 E CB 3.233 32.959 29.700 0.044 0.000 1.252 165 E HN -0.014 nan 8.360 nan 0.000 0.449 166 I N 1.548 122.144 120.570 0.044 0.000 2.590 166 I HA 0.149 4.319 4.170 0.001 0.000 0.283 166 I C -1.355 174.777 176.117 0.025 0.000 1.154 166 I CA -0.344 60.978 61.300 0.036 0.000 1.067 166 I CB 1.057 39.076 38.000 0.032 0.000 1.243 166 I HN 0.392 nan 8.210 nan 0.000 0.451 167 E N 6.142 126.357 120.200 0.025 0.000 2.197 167 E HA 0.412 4.763 4.350 0.001 0.000 0.281 167 E C 0.946 177.554 176.600 0.013 0.000 0.995 167 E CA 0.541 56.955 56.400 0.022 0.000 0.808 167 E CB 1.752 31.470 29.700 0.030 0.000 1.093 167 E HN 0.884 nan 8.360 nan 0.000 0.394 168 G N 6.575 115.380 108.800 0.008 0.000 3.023 168 G HA2 -0.429 3.531 3.960 0.001 0.000 0.311 168 G HA3 -0.429 3.531 3.960 0.001 0.000 0.311 168 G C 1.184 176.065 174.900 -0.033 0.000 1.098 168 G CA 1.275 46.373 45.100 -0.003 0.000 1.027 168 G HN 0.665 nan 8.290 nan 0.000 0.991 169 R N 0.676 121.147 120.500 -0.048 0.000 2.290 169 R HA 0.159 4.500 4.340 0.001 0.000 0.197 169 R C -0.185 175.982 176.300 -0.221 0.000 0.913 169 R CA 0.225 56.223 56.100 -0.171 0.000 1.040 169 R CB 0.281 30.444 30.300 -0.229 0.000 0.992 169 R HN 0.405 nan 8.270 nan 0.000 0.500 170 D N 0.733 121.104 120.400 -0.049 0.000 2.168 170 D HA 0.254 4.895 4.640 0.001 0.000 0.246 170 D C -0.790 175.518 176.300 0.014 0.000 1.050 170 D CA -0.140 53.868 54.000 0.013 0.000 0.857 170 D CB 2.692 43.552 40.800 0.100 0.000 1.169 170 D HN -0.233 nan 8.370 nan 0.000 0.453 171 V N 2.886 122.819 119.914 0.032 0.000 2.577 171 V HA 0.330 4.450 4.120 0.001 0.000 0.303 171 V C -0.411 175.763 176.094 0.134 0.000 1.042 171 V CA -0.915 61.436 62.300 0.085 0.000 0.872 171 V CB 2.032 33.911 31.823 0.093 0.000 0.998 171 V HN 0.329 nan 8.190 nan 0.000 0.423 172 L N 7.019 128.316 121.223 0.123 0.000 2.305 172 L HA 0.884 5.224 4.340 0.001 0.000 0.284 172 L C -0.954 176.015 176.870 0.165 0.000 1.013 172 L CA -0.020 54.858 54.840 0.063 0.000 0.819 172 L CB 1.039 43.116 42.059 0.029 0.000 1.227 172 L HN 0.653 nan 8.230 nan 0.000 0.417 173 F N 2.934 122.898 119.950 0.024 0.000 2.619 173 F HA 0.663 5.191 4.527 0.001 0.000 0.308 173 F C -1.033 174.803 175.800 0.060 0.000 1.097 173 F CA -1.094 56.931 58.000 0.041 0.000 0.953 173 F CB 1.180 40.194 39.000 0.024 0.000 1.287 173 F HN 0.539 nan 8.300 nan 0.000 0.446 174 R N 2.458 123.118 120.500 0.266 0.000 2.540 174 R HA 0.871 5.212 4.340 0.001 0.000 0.287 174 R C -2.040 174.438 176.300 0.296 0.000 0.980 174 R CA -0.885 55.341 56.100 0.211 0.000 0.966 174 R CB 1.992 32.439 30.300 0.244 0.000 1.106 174 R HN 0.918 nan 8.270 nan 0.000 0.480 175 V N 2.798 122.782 119.914 0.117 0.000 2.851 175 V HA 0.665 4.786 4.120 0.001 0.000 0.307 175 V C -0.968 174.935 176.094 -0.318 0.000 1.129 175 V CA -0.324 61.913 62.300 -0.105 0.000 0.932 175 V CB 1.999 33.939 31.823 0.195 0.000 1.024 175 V HN 0.941 nan 8.190 nan 0.000 0.426 176 G N 4.423 112.760 108.800 -0.772 0.000 2.356 176 G HA2 0.695 4.656 3.960 0.001 0.000 0.322 176 G HA3 0.695 4.656 3.960 0.001 0.000 0.322 176 G C -0.753 174.203 174.900 0.093 0.000 1.125 176 G CA 0.001 44.895 45.100 -0.343 0.000 0.885 176 G HN 1.674 nan 8.290 nan 0.000 0.467 177 V N -0.501 119.555 119.914 0.237 0.000 3.114 177 V HA 0.691 4.811 4.120 0.001 0.000 0.308 177 V C -0.330 176.009 176.094 0.409 0.000 1.168 177 V CA -1.216 61.283 62.300 0.331 0.000 1.015 177 V CB 1.971 33.925 31.823 0.217 0.000 1.050 177 V HN 0.779 nan 8.190 nan 0.000 0.433 178 E N 1.651 122.099 120.200 0.414 0.000 2.374 178 E HA 0.480 4.831 4.350 0.001 0.000 0.260 178 E C 1.372 178.072 176.600 0.167 0.000 1.101 178 E CA 0.426 57.034 56.400 0.346 0.000 0.907 178 E CB 1.854 31.693 29.700 0.232 0.000 1.014 178 E HN 1.295 nan 8.360 nan 0.000 0.427 179 A N 3.401 126.294 122.820 0.122 0.000 2.250 179 A HA -0.288 4.033 4.320 0.001 0.000 0.259 179 A C 1.433 179.039 177.584 0.037 0.000 2.387 179 A CA 2.451 54.528 52.037 0.067 0.000 0.996 179 A CB -1.639 17.389 19.000 0.047 0.000 0.701 179 A HN 0.719 nan 8.150 nan 0.000 0.499 180 G N -1.124 107.671 108.800 -0.008 0.000 4.178 180 G HA2 0.449 4.409 3.960 0.001 0.000 0.287 180 G HA3 0.449 4.409 3.960 0.001 0.000 0.287 180 G C -0.078 174.747 174.900 -0.126 0.000 1.293 180 G CA 0.508 45.550 45.100 -0.098 0.000 1.393 180 G HN 0.477 nan 8.290 nan 0.000 0.623 181 T N 0.997 115.531 114.554 -0.033 0.000 2.738 181 T HA 0.142 4.492 4.350 0.001 0.000 0.294 181 T C -0.099 174.601 174.700 0.000 0.000 0.914 181 T CA 0.022 62.119 62.100 -0.004 0.000 1.052 181 T CB 0.241 69.141 68.868 0.052 0.000 0.897 181 T HN 0.343 nan 8.240 nan 0.000 0.522 182 Y N 2.930 123.203 120.300 -0.045 0.000 2.569 182 Y HA 0.053 4.603 4.550 0.001 0.000 0.332 182 Y C 1.310 177.136 175.900 -0.125 0.000 1.120 182 Y CA -0.763 57.289 58.100 -0.080 0.000 1.416 182 Y CB 0.480 38.895 38.460 -0.074 0.000 1.210 182 Y HN 0.579 nan 8.280 nan 0.000 0.528 183 I N 3.783 124.398 120.570 0.075 0.000 2.585 183 I HA -0.130 4.041 4.170 0.001 0.000 0.254 183 I C 2.104 178.173 176.117 -0.080 0.000 1.129 183 I CA 0.959 62.204 61.300 -0.091 0.000 1.455 183 I CB -0.238 37.583 38.000 -0.300 0.000 1.111 183 I HN 0.592 nan 8.210 nan 0.000 0.433 184 R N -0.289 120.160 120.500 -0.086 0.000 2.096 184 R HA -0.206 4.135 4.340 0.001 0.000 0.240 184 R C 2.445 178.709 176.300 -0.060 0.000 1.139 184 R CA 1.724 57.783 56.100 -0.069 0.000 0.952 184 R CB -1.026 29.205 30.300 -0.115 0.000 0.854 184 R HN 0.385 nan 8.270 nan 0.000 0.436 185 S N 0.881 116.503 115.700 -0.129 0.000 2.402 185 S HA -0.144 4.327 4.470 0.001 0.000 0.233 185 S C 1.830 176.269 174.600 -0.269 0.000 1.030 185 S CA 1.086 59.169 58.200 -0.195 0.000 1.003 185 S CB -0.075 63.012 63.200 -0.189 0.000 0.813 185 S HN 0.235 nan 8.310 nan 0.000 0.477 186 L N 0.980 122.103 121.223 -0.167 0.000 2.127 186 L HA 0.307 4.648 4.340 0.001 0.000 0.203 186 L C 2.011 178.786 176.870 -0.158 0.000 1.080 186 L CA 1.430 56.154 54.840 -0.194 0.000 0.768 186 L CB -0.650 41.321 42.059 -0.146 0.000 0.924 186 L HN 0.358 nan 8.230 nan 0.000 0.444 187 I N -0.572 119.963 120.570 -0.059 0.000 2.142 187 I HA -0.342 3.828 4.170 0.001 0.000 0.240 187 I C 2.612 178.728 176.117 -0.002 0.000 1.078 187 I CA 1.638 62.918 61.300 -0.033 0.000 1.343 187 I CB -0.671 37.359 38.000 0.051 0.000 1.046 187 I HN 0.458 nan 8.210 nan 0.000 0.405 188 H N 0.399 119.468 119.070 -0.002 0.000 2.394 188 H HA -0.262 4.295 4.556 0.001 0.000 0.297 188 H C 2.151 177.566 175.328 0.145 0.000 1.113 188 H CA 2.241 58.333 56.048 0.075 0.000 1.277 188 H CB -0.021 29.809 29.762 0.115 0.000 1.370 188 H HN 0.419 nan 8.280 nan 0.000 0.506 189 H N 0.001 119.052 119.070 -0.032 0.000 2.372 189 H HA -0.044 4.513 4.556 0.001 0.000 0.301 189 H C 2.421 177.686 175.328 -0.104 0.000 1.065 189 H CA 1.156 57.179 56.048 -0.042 0.000 1.364 189 H CB -0.397 29.401 29.762 0.061 0.000 1.406 189 H HN 0.461 nan 8.280 nan 0.000 0.521 190 I N 0.338 120.823 120.570 -0.141 0.000 2.286 190 I HA -0.098 4.072 4.170 0.001 0.000 0.248 190 I C 2.311 178.358 176.117 -0.118 0.000 1.115 190 I CA 1.639 62.817 61.300 -0.203 0.000 1.392 190 I CB -0.628 37.089 38.000 -0.470 0.000 1.065 190 I HN 0.200 nan 8.210 nan 0.000 0.418 191 G N 1.099 109.808 108.800 -0.150 0.000 2.545 191 G HA2 -0.286 3.675 3.960 0.001 0.000 0.217 191 G HA3 -0.286 3.675 3.960 0.001 0.000 0.217 191 G C 1.487 176.295 174.900 -0.153 0.000 1.218 191 G CA 1.285 46.280 45.100 -0.173 0.000 0.787 191 G HN 0.399 nan 8.290 nan 0.000 0.571 192 L N 1.475 122.574 121.223 -0.206 0.000 2.051 192 L HA -0.138 4.202 4.340 0.001 0.000 0.214 192 L C 3.299 180.123 176.870 -0.077 0.000 1.076 192 L CA 2.083 56.825 54.840 -0.164 0.000 0.758 192 L CB -0.896 41.030 42.059 -0.222 0.000 0.890 192 L HN 0.333 nan 8.230 nan 0.000 0.433 193 A N -1.618 121.184 122.820 -0.031 0.000 1.968 193 A HA -0.082 4.238 4.320 0.001 0.000 0.217 193 A C 2.276 179.864 177.584 0.008 0.000 1.169 193 A CA 1.208 53.260 52.037 0.025 0.000 0.638 193 A CB -0.559 18.528 19.000 0.145 0.000 0.812 193 A HN 0.394 nan 8.150 nan 0.000 0.446 194 L N -1.896 119.318 121.223 -0.015 0.000 2.395 194 L HA 0.134 4.475 4.340 0.001 0.000 0.218 194 L C 2.053 178.905 176.870 -0.029 0.000 1.130 194 L CA 0.765 55.590 54.840 -0.024 0.000 0.826 194 L CB -0.038 41.994 42.059 -0.044 0.000 0.941 194 L HN 0.625 nan 8.230 nan 0.000 0.451 195 G N -0.291 108.487 108.800 -0.037 0.000 2.956 195 G HA2 -0.387 3.574 3.960 0.001 0.000 0.210 195 G HA3 -0.387 3.574 3.960 0.001 0.000 0.210 195 G C 1.033 175.921 174.900 -0.020 0.000 1.316 195 G CA 0.563 45.647 45.100 -0.027 0.000 0.819 195 G HN 0.146 nan 8.290 nan 0.000 0.544 196 V N -0.167 119.736 119.914 -0.019 0.000 2.313 196 V HA 0.286 4.407 4.120 0.001 0.000 0.253 196 V C 2.030 178.138 176.094 0.024 0.000 1.070 196 V CA 2.242 64.544 62.300 0.004 0.000 1.057 196 V CB -1.482 30.331 31.823 -0.017 0.000 0.653 196 V HN 2.689 nan 8.190 nan 0.000 0.450 197 G N -1.147 107.616 108.800 -0.062 0.000 2.712 197 G HA2 0.512 4.473 3.960 0.001 0.000 0.686 197 G HA3 0.512 4.473 3.960 0.001 0.000 0.686 197 G C -0.634 174.009 174.900 -0.429 0.000 1.181 197 G CA -0.475 44.560 45.100 -0.108 0.000 0.762 197 G HN 1.970 nan 8.290 nan 0.000 0.641 198 A N 2.536 125.096 122.820 -0.434 0.000 2.583 198 A HA 1.087 5.408 4.320 0.001 0.000 0.289 198 A C -0.287 177.199 177.584 -0.164 0.000 1.151 198 A CA 0.382 52.114 52.037 -0.508 0.000 0.695 198 A CB 1.697 20.518 19.000 -0.298 0.000 1.290 198 A HN 2.526 nan 8.150 nan 0.000 0.419 199 H N -1.531 117.487 119.070 -0.087 0.000 2.950 199 H HA 0.609 5.165 4.556 0.001 0.000 0.272 199 H C -1.494 173.877 175.328 0.072 0.000 1.495 199 H CA -0.891 55.198 56.048 0.069 0.000 1.183 199 H CB 1.222 31.084 29.762 0.168 0.000 1.867 199 H HN 0.699 nan 8.280 nan 0.000 0.597 200 M N 2.138 121.873 119.600 0.225 0.000 2.055 200 M HA 0.280 4.761 4.480 0.001 0.000 0.346 200 M C -0.047 176.349 176.300 0.159 0.000 1.074 200 M CA -0.311 55.051 55.300 0.103 0.000 1.009 200 M CB 1.043 33.680 32.600 0.061 0.000 1.423 200 M HN 0.601 nan 8.290 nan 0.000 0.410 201 S N 2.972 118.710 115.700 0.064 0.000 2.338 201 S HA 0.025 4.496 4.470 0.001 0.000 0.218 201 S C 0.227 174.852 174.600 0.041 0.000 1.032 201 S CA 1.124 59.372 58.200 0.081 0.000 0.999 201 S CB 0.108 63.331 63.200 0.038 0.000 0.905 201 S HN 0.763 nan 8.310 nan 0.000 0.439 202 E N -0.997 119.202 120.200 -0.002 0.000 2.446 202 E HA 0.692 5.043 4.350 0.001 0.000 0.276 202 E C -1.713 174.857 176.600 -0.050 0.000 0.969 202 E CA -0.658 55.733 56.400 -0.016 0.000 0.800 202 E CB 2.290 31.980 29.700 -0.016 0.000 1.341 202 E HN 0.056 nan 8.360 nan 0.000 0.460 203 L N 0.803 122.006 121.223 -0.033 0.000 2.556 203 L HA 0.570 4.910 4.340 0.001 0.000 0.257 203 L C -2.018 174.874 176.870 0.036 0.000 0.955 203 L CA -0.227 54.594 54.840 -0.032 0.000 0.850 203 L CB 2.046 44.068 42.059 -0.062 0.000 1.398 203 L HN 0.542 nan 8.230 nan 0.000 0.412 204 R N 3.344 123.905 120.500 0.102 0.000 2.523 204 R HA 0.427 4.768 4.340 0.001 0.000 0.278 204 R C -1.499 174.884 176.300 0.139 0.000 1.150 204 R CA -0.750 55.413 56.100 0.106 0.000 0.987 204 R CB 1.498 31.822 30.300 0.040 0.000 1.232 204 R HN 0.810 nan 8.270 nan 0.000 0.424 205 R N 2.294 122.841 120.500 0.080 0.000 2.248 205 R HA 0.111 4.451 4.340 0.001 0.000 0.328 205 R C 0.677 176.890 176.300 -0.145 0.000 1.067 205 R CA 0.428 56.423 56.100 -0.174 0.000 0.924 205 R CB 0.772 30.918 30.300 -0.257 0.000 1.013 205 R HN 0.773 nan 8.270 nan 0.000 0.454 206 T N 1.182 115.640 114.554 -0.161 0.000 3.067 206 T HA 0.121 4.472 4.350 0.001 0.000 0.257 206 T C 0.826 175.478 174.700 -0.081 0.000 1.105 206 T CA 0.103 62.157 62.100 -0.077 0.000 1.104 206 T CB 0.207 69.059 68.868 -0.026 0.000 0.925 206 T HN 0.334 nan 8.240 nan 0.000 0.498 207 R N 0.516 120.922 120.500 -0.157 0.000 2.584 207 R HA 0.498 4.839 4.340 0.001 0.000 0.276 207 R C -2.036 174.174 176.300 -0.150 0.000 1.046 207 R CA -0.250 55.784 56.100 -0.110 0.000 0.906 207 R CB 2.246 32.497 30.300 -0.083 0.000 1.215 207 R HN 0.104 nan 8.270 nan 0.000 0.449 208 S N 2.311 117.981 115.700 -0.050 0.000 2.664 208 S HA 0.486 4.957 4.470 0.001 0.000 0.262 208 S C 0.498 175.073 174.600 -0.042 0.000 1.229 208 S CA 0.550 58.728 58.200 -0.035 0.000 1.151 208 S CB 0.603 63.815 63.200 0.020 0.000 1.054 208 S HN 1.001 nan 8.310 nan 0.000 0.483 209 G N 6.807 115.525 108.800 -0.136 0.000 2.665 209 G HA2 -0.282 3.679 3.960 0.001 0.000 0.326 209 G HA3 -0.282 3.679 3.960 0.001 0.000 0.326 209 G C -1.420 173.298 174.900 -0.304 0.000 1.231 209 G CA 0.568 45.504 45.100 -0.273 0.000 0.992 209 G HN 0.567 nan 8.290 nan 0.000 0.549 210 P HA 0.129 nan 4.420 nan 0.000 0.226 210 P C 0.354 177.392 177.300 -0.437 0.000 1.153 210 P CA 0.746 63.555 63.100 -0.486 0.000 0.777 210 P CB -0.032 31.262 31.700 -0.678 0.000 0.794 211 F N 1.243 121.120 119.950 -0.121 0.000 2.421 211 F HA 0.347 4.875 4.527 0.001 0.000 0.358 211 F C 1.177 176.932 175.800 -0.075 0.000 1.115 211 F CA -0.305 57.645 58.000 -0.084 0.000 1.160 211 F CB 0.452 39.403 39.000 -0.082 0.000 1.123 211 F HN -0.312 nan 8.300 nan 0.000 0.508 212 K N 1.100 121.587 120.400 0.144 0.000 2.295 212 K HA 0.292 4.613 4.320 0.001 0.000 0.239 212 K C -0.490 176.148 176.600 0.062 0.000 0.991 212 K CA -0.971 55.355 56.287 0.064 0.000 0.845 212 K CB 1.459 33.979 32.500 0.034 0.000 1.197 212 K HN 0.487 nan 8.250 nan 0.000 0.441 213 E N 2.665 122.885 120.200 0.034 0.000 1.893 213 E HA 0.017 4.367 4.350 0.001 0.000 0.269 213 E C -1.282 175.341 176.600 0.037 0.000 1.129 213 E CA -0.177 56.241 56.400 0.031 0.000 0.904 213 E CB 0.066 29.777 29.700 0.018 0.000 1.077 213 E HN 0.512 nan 8.360 nan 0.000 0.407 214 D N 1.638 122.066 120.400 0.047 0.000 2.825 214 D HA 0.003 4.644 4.640 0.001 0.000 0.327 214 D C 0.532 176.866 176.300 0.057 0.000 1.277 214 D CA -0.655 53.374 54.000 0.048 0.000 0.950 214 D CB 0.083 40.912 40.800 0.049 0.000 1.438 214 D HN 0.064 nan 8.370 nan 0.000 0.526 215 E N -1.113 119.121 120.200 0.055 0.000 2.448 215 E HA -0.075 4.275 4.350 0.001 0.000 0.203 215 E C 0.996 177.641 176.600 0.075 0.000 1.046 215 E CA 1.231 57.669 56.400 0.062 0.000 0.871 215 E CB -0.310 29.421 29.700 0.052 0.000 0.790 215 E HN 0.436 nan 8.360 nan 0.000 0.545 216 T N -1.016 113.584 114.554 0.077 0.000 3.023 216 T HA 0.192 4.543 4.350 0.001 0.000 0.253 216 T C -0.261 174.488 174.700 0.082 0.000 1.038 216 T CA -0.361 61.790 62.100 0.086 0.000 0.962 216 T CB 0.090 69.017 68.868 0.098 0.000 1.018 216 T HN 0.020 nan 8.240 nan 0.000 0.521 217 L N 2.319 123.585 121.223 0.073 0.000 2.257 217 L HA 0.644 4.985 4.340 0.001 0.000 0.290 217 L C -0.815 176.092 176.870 0.061 0.000 1.044 217 L CA -0.345 54.525 54.840 0.050 0.000 0.810 217 L CB 0.668 42.751 42.059 0.040 0.000 1.193 217 L HN 0.099 nan 8.230 nan 0.000 0.425 218 I N 4.168 124.768 120.570 0.050 0.000 2.569 218 I HA 0.485 4.656 4.170 0.001 0.000 0.296 218 I C -0.060 176.083 176.117 0.043 0.000 1.028 218 I CA -0.427 60.916 61.300 0.073 0.000 1.082 218 I CB 2.211 40.281 38.000 0.116 0.000 1.264 218 I HN 0.808 nan 8.210 nan 0.000 0.429 219 T N 3.961 118.546 114.554 0.052 0.000 2.882 219 T HA 0.301 4.652 4.350 0.001 0.000 0.287 219 T C 1.384 176.097 174.700 0.021 0.000 1.014 219 T CA -0.688 61.446 62.100 0.056 0.000 1.049 219 T CB 1.316 70.257 68.868 0.120 0.000 1.001 219 T HN 0.608 nan 8.240 nan 0.000 0.525 220 L N 0.653 121.868 121.223 -0.013 0.000 2.137 220 L HA -0.217 4.124 4.340 0.001 0.000 0.213 220 L C 2.905 179.677 176.870 -0.164 0.000 1.085 220 L CA 1.578 56.362 54.840 -0.094 0.000 0.760 220 L CB -0.798 41.177 42.059 -0.141 0.000 0.893 220 L HN 0.778 nan 8.230 nan 0.000 0.434 221 H N -0.472 118.573 119.070 -0.042 0.000 2.307 221 H HA -0.120 4.437 4.556 0.001 0.000 0.303 221 H C 1.773 176.992 175.328 -0.182 0.000 1.073 221 H CA 1.610 57.609 56.048 -0.083 0.000 1.338 221 H CB -0.097 29.626 29.762 -0.065 0.000 1.389 221 H HN 0.407 nan 8.280 nan 0.000 0.503 222 D N 0.825 121.145 120.400 -0.135 0.000 2.178 222 D HA -0.102 4.539 4.640 0.001 0.000 0.202 222 D C 2.345 178.276 176.300 -0.616 0.000 0.974 222 D CA 0.275 53.936 54.000 -0.564 0.000 0.841 222 D CB -0.198 40.279 40.800 -0.539 0.000 0.953 222 D HN 0.155 nan 8.370 nan 0.000 0.478 223 L N 1.135 122.247 121.223 -0.184 0.000 1.948 223 L HA -0.175 4.166 4.340 0.001 0.000 0.212 223 L C 2.375 179.271 176.870 0.044 0.000 1.074 223 L CA 1.515 56.379 54.840 0.040 0.000 0.753 223 L CB -0.888 41.215 42.059 0.074 0.000 0.888 223 L HN -0.158 nan 8.230 nan 0.000 0.432 224 V N 0.545 120.444 119.914 -0.025 0.000 2.250 224 V HA -0.403 3.717 4.120 0.001 0.000 0.253 224 V C 2.411 178.519 176.094 0.023 0.000 1.065 224 V CA 2.259 64.557 62.300 -0.002 0.000 1.039 224 V CB -0.999 30.840 31.823 0.026 0.000 0.647 224 V HN 0.544 nan 8.190 nan 0.000 0.446 225 D N -1.263 119.055 120.400 -0.136 0.000 2.097 225 D HA -0.157 4.484 4.640 0.001 0.000 0.195 225 D C 2.120 178.028 176.300 -0.653 0.000 0.989 225 D CA 1.384 55.155 54.000 -0.382 0.000 0.827 225 D CB -0.331 40.180 40.800 -0.481 0.000 0.966 225 D HN 0.507 nan 8.370 nan 0.000 0.456 226 Y N -0.069 120.063 120.300 -0.279 0.000 2.274 226 Y HA -0.185 4.365 4.550 0.001 0.000 0.290 226 Y C 2.265 178.188 175.900 0.037 0.000 1.145 226 Y CA -0.042 58.070 58.100 0.020 0.000 1.203 226 Y CB -1.216 37.486 38.460 0.404 0.000 0.984 226 Y HN 0.098 nan 8.280 nan 0.000 0.533 227 Y N -0.442 119.729 120.300 -0.215 0.000 2.128 227 Y HA -0.325 4.226 4.550 0.001 0.000 0.284 227 Y C 2.009 177.676 175.900 -0.388 0.000 1.154 227 Y CA 1.584 59.224 58.100 -0.767 0.000 1.149 227 Y CB -1.030 36.902 38.460 -0.880 0.000 0.976 227 Y HN 0.086 nan 8.280 nan 0.000 0.505 228 Y N -1.167 118.966 120.300 -0.279 0.000 2.421 228 Y HA -0.157 4.394 4.550 0.001 0.000 0.292 228 Y C 2.200 178.080 175.900 -0.033 0.000 1.136 228 Y CA 1.316 59.253 58.100 -0.272 0.000 1.255 228 Y CB -0.801 37.549 38.460 -0.183 0.000 0.991 228 Y HN 0.172 nan 8.280 nan 0.000 0.552 229 F N -2.564 117.471 119.950 0.142 0.000 2.259 229 F HA -0.235 4.293 4.527 0.001 0.000 0.298 229 F C 2.148 178.057 175.800 0.181 0.000 1.088 229 F CA 0.373 58.471 58.000 0.164 0.000 1.358 229 F CB -0.336 38.798 39.000 0.223 0.000 1.040 229 F HN 0.248 nan 8.300 nan 0.000 0.505 230 W N 1.952 123.335 121.300 0.139 0.000 2.413 230 W HA -0.095 4.566 4.660 0.001 0.000 0.315 230 W C 2.182 178.652 176.519 -0.081 0.000 1.186 230 W CA 1.095 58.463 57.345 0.039 0.000 1.326 230 W CB -0.565 28.911 29.460 0.027 0.000 1.153 230 W HN -0.328 nan 8.180 nan 0.000 0.489 231 K N 0.494 120.526 120.400 -0.613 0.000 2.063 231 K HA -0.171 4.149 4.320 0.001 0.000 0.208 231 K C 1.814 178.198 176.600 -0.359 0.000 1.048 231 K CA 2.191 58.003 56.287 -0.791 0.000 0.928 231 K CB -0.437 31.525 32.500 -0.895 0.000 0.713 231 K HN 0.433 nan 8.250 nan 0.000 0.442 232 E N 0.095 120.213 120.200 -0.138 0.000 2.132 232 E HA -0.038 4.313 4.350 0.001 0.000 0.193 232 E C 1.270 177.875 176.600 0.009 0.000 0.951 232 E CA 0.464 56.846 56.400 -0.031 0.000 0.843 232 E CB 0.194 29.926 29.700 0.053 0.000 0.807 232 E HN 0.237 nan 8.360 nan 0.000 0.467 233 D N -0.160 120.286 120.400 0.076 0.000 2.350 233 D HA 0.046 4.686 4.640 0.001 0.000 0.213 233 D C 0.747 177.097 176.300 0.083 0.000 1.031 233 D CA 0.675 54.720 54.000 0.075 0.000 0.861 233 D CB 0.852 41.701 40.800 0.082 0.000 0.926 233 D HN 0.273 nan 8.370 nan 0.000 0.520 234 G N 1.883 110.736 108.800 0.088 0.000 2.272 234 G HA2 -0.267 3.693 3.960 0.001 0.000 0.280 234 G HA3 -0.267 3.693 3.960 0.001 0.000 0.280 234 G C 0.086 175.144 174.900 0.262 0.000 1.067 234 G CA -0.235 44.948 45.100 0.140 0.000 0.902 234 G HN 0.353 nan 8.290 nan 0.000 0.500 235 I N 0.111 120.898 120.570 0.362 0.000 2.420 235 I HA 0.234 4.404 4.170 0.001 0.000 0.282 235 I C 1.170 177.525 176.117 0.397 0.000 1.019 235 I CA -0.761 60.742 61.300 0.339 0.000 1.130 235 I CB 1.212 39.393 38.000 0.302 0.000 1.262 235 I HN 0.266 nan 8.210 nan 0.000 0.454 236 E N 4.804 125.147 120.200 0.238 0.000 2.014 236 E HA -0.165 4.186 4.350 0.001 0.000 0.190 236 E C 1.588 178.223 176.600 0.058 0.000 0.980 236 E CA 0.921 57.363 56.400 0.071 0.000 0.807 236 E CB 0.102 29.773 29.700 -0.049 0.000 0.770 236 E HN 0.654 nan 8.360 nan 0.000 0.451 237 E N 1.034 121.214 120.200 -0.032 0.000 2.113 237 E HA -0.298 4.053 4.350 0.001 0.000 0.210 237 E C 2.025 178.533 176.600 -0.153 0.000 1.040 237 E CA 1.695 58.002 56.400 -0.155 0.000 0.847 237 E CB -1.028 28.506 29.700 -0.278 0.000 0.755 237 E HN 0.437 nan 8.360 nan 0.000 0.459 238 Y N 0.117 120.380 120.300 -0.063 0.000 2.097 238 Y HA -0.211 4.339 4.550 0.001 0.000 0.282 238 Y C 2.446 178.281 175.900 -0.109 0.000 1.152 238 Y CA 1.592 59.529 58.100 -0.270 0.000 1.136 238 Y CB -0.616 37.610 38.460 -0.390 0.000 0.975 238 Y HN 0.057 nan 8.280 nan 0.000 0.498 239 F N 0.919 120.974 119.950 0.175 0.000 2.234 239 F HA -0.116 4.412 4.527 0.001 0.000 0.299 239 F C 2.492 178.347 175.800 0.091 0.000 1.087 239 F CA 1.235 59.368 58.000 0.223 0.000 1.340 239 F CB -0.461 38.694 39.000 0.259 0.000 1.031 239 F HN -0.120 nan 8.300 nan 0.000 0.500 240 R N 1.305 121.770 120.500 -0.059 0.000 2.070 240 R HA -0.238 4.103 4.340 0.001 0.000 0.232 240 R C 2.289 178.537 176.300 -0.086 0.000 1.138 240 R CA 2.294 58.305 56.100 -0.148 0.000 0.936 240 R CB -0.528 29.678 30.300 -0.156 0.000 0.839 240 R HN 0.356 nan 8.270 nan 0.000 0.429 241 K N -0.204 120.158 120.400 -0.064 0.000 2.442 241 K HA -0.053 4.267 4.320 0.001 0.000 0.199 241 K C 1.521 178.144 176.600 0.037 0.000 1.044 241 K CA 1.505 57.778 56.287 -0.024 0.000 0.941 241 K CB -0.037 32.435 32.500 -0.046 0.000 0.759 241 K HN 0.280 nan 8.250 nan 0.000 0.472 242 A N 0.827 123.669 122.820 0.037 0.000 1.975 242 A HA 0.193 4.514 4.320 0.001 0.000 0.215 242 A C 0.715 178.280 177.584 -0.033 0.000 1.170 242 A CA 0.255 52.339 52.037 0.078 0.000 0.656 242 A CB -0.063 19.060 19.000 0.204 0.000 0.821 242 A HN 0.273 nan 8.150 nan 0.000 0.449 243 I N 0.814 121.311 120.570 -0.121 0.000 2.321 243 I HA 0.278 4.449 4.170 0.001 0.000 0.291 243 I C -0.180 175.965 176.117 0.046 0.000 0.998 243 I CA -0.413 60.802 61.300 -0.141 0.000 1.227 243 I CB 1.508 39.258 38.000 -0.416 0.000 1.368 243 I HN 0.086 nan 8.210 nan 0.000 0.466 244 Q N 8.186 128.008 119.800 0.037 0.000 2.368 244 Q HA 0.390 4.731 4.340 0.001 0.000 0.237 244 Q C -2.242 173.834 176.000 0.126 0.000 0.987 244 Q CA -1.777 54.105 55.803 0.132 0.000 0.896 244 Q CB 0.387 29.235 28.738 0.182 0.000 1.241 244 Q HN 0.284 nan 8.270 nan 0.000 0.485 245 P HA 0.019 nan 4.420 nan 0.000 0.274 245 P C 0.090 177.460 177.300 0.115 0.000 1.246 245 P CA 0.008 63.218 63.100 0.183 0.000 0.795 245 P CB 0.504 32.322 31.700 0.197 0.000 1.006 246 M N -0.459 119.195 119.600 0.090 0.000 2.254 246 M HA -0.063 4.418 4.480 0.001 0.000 0.265 246 M C 1.206 177.503 176.300 -0.005 0.000 1.066 246 M CA 1.780 57.096 55.300 0.025 0.000 1.123 246 M CB -1.115 31.461 32.600 -0.040 0.000 1.388 246 M HN 0.071 nan 8.290 nan 0.000 0.425 247 E N 1.487 121.699 120.200 0.020 0.000 2.284 247 E HA -0.141 4.210 4.350 0.001 0.000 0.200 247 E C 1.955 178.554 176.600 -0.001 0.000 1.008 247 E CA 1.011 57.415 56.400 0.007 0.000 0.829 247 E CB -0.347 29.384 29.700 0.051 0.000 0.744 247 E HN 0.424 nan 8.360 nan 0.000 0.491 248 K N 0.067 120.473 120.400 0.010 0.000 2.103 248 K HA 0.054 4.375 4.320 0.001 0.000 0.204 248 K C 1.666 178.154 176.600 -0.187 0.000 1.052 248 K CA 0.982 57.232 56.287 -0.063 0.000 0.945 248 K CB -0.107 32.392 32.500 -0.003 0.000 0.722 248 K HN 0.157 nan 8.250 nan 0.000 0.443 249 A N 0.926 123.697 122.820 -0.081 0.000 2.259 249 A HA -0.054 4.266 4.320 0.001 0.000 0.212 249 A C 1.601 179.185 177.584 0.000 0.000 1.178 249 A CA 1.400 53.390 52.037 -0.078 0.000 0.734 249 A CB -0.372 18.671 19.000 0.071 0.000 0.774 249 A HN 0.204 nan 8.150 nan 0.000 0.481 250 V N -5.351 114.573 119.914 0.017 0.000 3.382 250 V HA 0.232 4.352 4.120 0.001 0.000 0.296 250 V C 1.264 177.429 176.094 0.117 0.000 1.529 250 V CA 0.693 63.046 62.300 0.089 0.000 1.048 250 V CB -0.275 31.528 31.823 -0.033 0.000 0.878 250 V HN 0.408 nan 8.190 nan 0.000 0.442 251 E N 2.005 122.257 120.200 0.087 0.000 2.253 251 E HA -0.317 4.033 4.350 0.001 0.000 0.202 251 E C 1.964 178.630 176.600 0.111 0.000 1.014 251 E CA 2.158 58.594 56.400 0.060 0.000 0.823 251 E CB -0.064 29.615 29.700 -0.035 0.000 0.736 251 E HN 1.015 nan 8.360 nan 0.000 0.478 252 H N -1.065 117.949 119.070 -0.094 0.000 2.544 252 H HA 0.157 4.714 4.556 0.001 0.000 0.269 252 H C 1.007 176.296 175.328 -0.065 0.000 0.970 252 H CA -0.111 55.887 56.048 -0.084 0.000 1.219 252 H CB -0.571 29.131 29.762 -0.100 0.000 1.421 252 H HN 0.077 nan 8.280 nan 0.000 0.555 253 L N 2.654 123.627 121.223 -0.417 0.000 2.466 253 L HA 0.261 4.602 4.340 0.001 0.000 0.257 253 L C -1.877 174.921 176.870 -0.119 0.000 1.189 253 L CA -2.035 52.572 54.840 -0.389 0.000 0.813 253 L CB 0.563 42.394 42.059 -0.380 0.000 1.118 253 L HN 0.070 nan 8.230 nan 0.000 0.471 254 P HA 0.183 nan 4.420 nan 0.000 0.271 254 P C -1.399 175.921 177.300 0.032 0.000 1.216 254 P CA -0.241 62.941 63.100 0.136 0.000 0.771 254 P CB 0.972 32.696 31.700 0.039 0.000 0.864 255 K N 1.344 121.727 120.400 -0.027 0.000 2.385 255 K HA 0.604 4.925 4.320 0.001 0.000 0.248 255 K C -0.662 175.523 176.600 -0.692 0.000 0.955 255 K CA -0.931 55.015 56.287 -0.568 0.000 0.816 255 K CB 2.172 34.066 32.500 -1.011 0.000 1.250 255 K HN 0.311 nan 8.250 nan 0.000 0.434 256 V N -2.123 117.417 119.914 -0.623 0.000 2.735 256 V HA 0.656 4.777 4.120 0.001 0.000 0.310 256 V C -1.318 174.545 176.094 -0.385 0.000 1.061 256 V CA -0.864 61.234 62.300 -0.337 0.000 0.913 256 V CB 1.497 33.244 31.823 -0.126 0.000 1.005 256 V HN 0.673 nan 8.190 nan 0.000 0.428 257 W N 4.430 125.681 121.300 -0.082 0.000 2.573 257 W HA 0.790 5.450 4.660 0.001 0.000 0.326 257 W C -0.464 176.029 176.519 -0.043 0.000 1.049 257 W CA -0.632 56.677 57.345 -0.060 0.000 1.220 257 W CB 2.205 31.630 29.460 -0.059 0.000 1.373 257 W HN 0.872 nan 8.180 nan 0.000 0.507 258 I N -0.172 120.487 120.570 0.148 0.000 2.608 258 I HA 0.496 4.666 4.170 0.001 0.000 0.295 258 I C -0.291 175.860 176.117 0.057 0.000 1.049 258 I CA -1.283 60.058 61.300 0.067 0.000 1.063 258 I CB 1.925 39.925 38.000 0.001 0.000 1.248 258 I HN 0.216 nan 8.210 nan 0.000 0.424 259 K N 3.521 123.955 120.400 0.056 0.000 2.440 259 K HA 0.039 4.360 4.320 0.001 0.000 0.270 259 K C 0.124 176.754 176.600 0.050 0.000 0.980 259 K CA 0.282 56.610 56.287 0.068 0.000 0.953 259 K CB 0.412 32.954 32.500 0.071 0.000 0.925 259 K HN 0.633 nan 8.250 nan 0.000 0.497 260 D N 0.349 120.816 120.400 0.113 0.000 2.182 260 D HA -0.207 4.434 4.640 0.001 0.000 0.201 260 D C 1.699 178.044 176.300 0.073 0.000 0.986 260 D CA 1.296 55.376 54.000 0.134 0.000 0.847 260 D CB -0.025 41.075 40.800 0.500 0.000 0.942 260 D HN 0.442 nan 8.370 nan 0.000 0.467 261 S N -0.237 115.526 115.700 0.105 0.000 2.383 261 S HA -0.197 4.273 4.470 0.001 0.000 0.229 261 S C 1.986 176.627 174.600 0.069 0.000 1.030 261 S CA 1.338 59.587 58.200 0.081 0.000 1.002 261 S CB -0.287 62.969 63.200 0.093 0.000 0.829 261 S HN 0.331 nan 8.310 nan 0.000 0.467 262 A N 0.327 123.166 122.820 0.032 0.000 2.016 262 A HA 0.140 4.460 4.320 0.001 0.000 0.217 262 A C 2.215 179.790 177.584 -0.016 0.000 1.162 262 A CA 1.119 53.163 52.037 0.013 0.000 0.662 262 A CB -0.597 18.400 19.000 -0.005 0.000 0.812 262 A HN 0.429 nan 8.150 nan 0.000 0.450 263 V N 0.121 119.989 119.914 -0.077 0.000 2.237 263 V HA -0.286 3.835 4.120 0.001 0.000 0.245 263 V C 3.090 179.179 176.094 -0.007 0.000 1.046 263 V CA 2.026 64.240 62.300 -0.143 0.000 1.007 263 V CB -1.382 30.163 31.823 -0.464 0.000 0.638 263 V HN 0.590 nan 8.190 nan 0.000 0.445 264 A N 0.089 122.973 122.820 0.107 0.000 1.927 264 A HA -0.280 4.041 4.320 0.001 0.000 0.220 264 A C 2.436 180.207 177.584 0.312 0.000 1.185 264 A CA 2.786 55.007 52.037 0.305 0.000 0.639 264 A CB -1.026 18.204 19.000 0.384 0.000 0.820 264 A HN 0.659 nan 8.150 nan 0.000 0.451 265 A N -0.670 122.226 122.820 0.126 0.000 1.873 265 A HA -0.086 4.235 4.320 0.001 0.000 0.218 265 A C 2.265 179.784 177.584 -0.108 0.000 1.193 265 A CA 2.220 54.136 52.037 -0.202 0.000 0.629 265 A CB -1.166 17.692 19.000 -0.237 0.000 0.826 265 A HN 0.569 nan 8.150 nan 0.000 0.447 266 V N 0.643 120.521 119.914 -0.061 0.000 2.343 266 V HA -0.245 3.876 4.120 0.001 0.000 0.247 266 V C 2.968 179.032 176.094 -0.051 0.000 1.051 266 V CA 2.451 64.710 62.300 -0.068 0.000 1.036 266 V CB -1.732 30.048 31.823 -0.072 0.000 0.654 266 V HN 0.857 nan 8.190 nan 0.000 0.451 267 T N -2.341 112.203 114.554 -0.017 0.000 2.881 267 T HA -0.246 4.104 4.350 0.001 0.000 0.270 267 T C 1.569 176.202 174.700 -0.112 0.000 1.068 267 T CA 1.488 63.549 62.100 -0.066 0.000 1.131 267 T CB -0.592 68.242 68.868 -0.057 0.000 0.871 267 T HN 0.623 nan 8.240 nan 0.000 0.479 268 H N 0.954 119.990 119.070 -0.057 0.000 2.533 268 H HA 0.318 4.875 4.556 0.001 0.000 0.271 268 H C 1.780 177.040 175.328 -0.114 0.000 1.000 268 H CA 0.347 56.355 56.048 -0.066 0.000 1.149 268 H CB -0.029 29.696 29.762 -0.062 0.000 1.375 268 H HN 0.666 nan 8.280 nan 0.000 0.582 269 G N 0.866 109.642 108.800 -0.040 0.000 2.132 269 G HA2 -0.225 3.736 3.960 0.001 0.000 0.228 269 G HA3 -0.225 3.736 3.960 0.001 0.000 0.228 269 G C 0.359 175.200 174.900 -0.099 0.000 1.000 269 G CA 0.132 45.185 45.100 -0.077 0.000 0.693 269 G HN 0.616 nan 8.290 nan 0.000 0.515 270 A N -0.076 122.667 122.820 -0.128 0.000 2.371 270 A HA 0.585 4.906 4.320 0.001 0.000 0.257 270 A C 0.458 177.973 177.584 -0.115 0.000 1.089 270 A CA -0.095 51.850 52.037 -0.154 0.000 0.794 270 A CB 0.495 19.360 19.000 -0.225 0.000 1.029 270 A HN 0.292 nan 8.150 nan 0.000 0.488 271 D N 0.038 120.377 120.400 -0.102 0.000 2.344 271 D HA 0.294 4.934 4.640 0.001 0.000 0.244 271 D C -0.500 175.754 176.300 -0.077 0.000 1.134 271 D CA 0.134 54.085 54.000 -0.081 0.000 0.930 271 D CB 1.236 41.995 40.800 -0.068 0.000 1.175 271 D HN 0.360 nan 8.370 nan 0.000 0.437 272 L N 1.139 122.324 121.223 -0.063 0.000 2.257 272 L HA 0.472 4.812 4.340 0.001 0.000 0.290 272 L C -0.576 176.270 176.870 -0.041 0.000 1.044 272 L CA -0.274 54.534 54.840 -0.054 0.000 0.810 272 L CB 0.876 42.903 42.059 -0.052 0.000 1.193 272 L HN 0.347 nan 8.230 nan 0.000 0.425 273 A N 4.166 126.964 122.820 -0.036 0.000 2.303 273 A HA 0.497 4.818 4.320 0.001 0.000 0.317 273 A C 1.203 178.779 177.584 -0.012 0.000 1.149 273 A CA -0.409 51.613 52.037 -0.025 0.000 0.822 273 A CB 1.073 20.057 19.000 -0.026 0.000 1.131 273 A HN 0.725 nan 8.150 nan 0.000 0.493 274 V N 2.118 122.028 119.914 -0.007 0.000 2.311 274 V HA -0.223 3.897 4.120 0.001 0.000 0.256 274 V C -0.336 175.763 176.094 0.008 0.000 1.077 274 V CA 2.775 65.076 62.300 0.002 0.000 1.067 274 V CB -1.618 30.207 31.823 0.003 0.000 0.659 274 V HN 0.886 nan 8.190 nan 0.000 0.451 275 P HA -0.042 nan 4.420 nan 0.000 0.230 275 P C 1.380 178.692 177.300 0.020 0.000 1.158 275 P CA 1.779 64.888 63.100 0.015 0.000 0.769 275 P CB -0.213 31.495 31.700 0.015 0.000 0.807 276 G N -0.418 108.391 108.800 0.015 0.000 2.985 276 G HA2 0.131 4.092 3.960 0.001 0.000 0.209 276 G HA3 0.131 4.092 3.960 0.001 0.000 0.209 276 G C 0.549 175.466 174.900 0.027 0.000 1.165 276 G CA -0.159 44.953 45.100 0.019 0.000 0.776 276 G HN 0.227 nan 8.290 nan 0.000 0.541 277 I N 1.353 121.941 120.570 0.030 0.000 2.304 277 I HA 0.326 4.496 4.170 0.001 0.000 0.291 277 I C 1.386 177.540 176.117 0.061 0.000 1.018 277 I CA -0.642 60.687 61.300 0.048 0.000 1.260 277 I CB 1.958 39.982 38.000 0.040 0.000 1.390 277 I HN 0.051 nan 8.210 nan 0.000 0.475 278 A N 6.936 129.809 122.820 0.088 0.000 1.903 278 A HA 0.089 4.409 4.320 0.001 0.000 0.213 278 A C 0.689 178.311 177.584 0.064 0.000 1.185 278 A CA 1.029 53.108 52.037 0.071 0.000 0.628 278 A CB 0.103 19.148 19.000 0.076 0.000 0.830 278 A HN 0.780 nan 8.150 nan 0.000 0.446 279 K N -1.774 118.704 120.400 0.131 0.000 2.642 279 K HA 0.619 4.940 4.320 0.001 0.000 0.290 279 K C -1.323 175.467 176.600 0.315 0.000 1.006 279 K CA -0.871 55.489 56.287 0.123 0.000 0.869 279 K CB 0.816 33.288 32.500 -0.048 0.000 1.499 279 K HN 0.434 nan 8.250 nan 0.000 0.403 280 L N -3.042 118.329 121.223 0.248 0.000 2.630 280 L HA 0.580 4.921 4.340 0.001 0.000 0.258 280 L C -1.068 175.936 176.870 0.222 0.000 1.072 280 L CA -1.231 53.758 54.840 0.249 0.000 0.885 280 L CB 1.383 43.515 42.059 0.121 0.000 1.502 280 L HN 0.749 nan 8.230 nan 0.000 0.406 281 H N 0.225 119.429 119.070 0.223 0.000 2.582 281 H HA 0.699 5.256 4.556 0.001 0.000 0.345 281 H C 0.207 175.583 175.328 0.080 0.000 1.104 281 H CA -0.088 56.049 56.048 0.148 0.000 1.390 281 H CB 1.612 31.432 29.762 0.097 0.000 1.461 281 H HN 0.948 nan 8.280 nan 0.000 0.551 282 A N 1.894 124.840 122.820 0.210 0.000 2.366 282 A HA 0.394 4.715 4.320 0.001 0.000 0.250 282 A C 1.559 179.188 177.584 0.076 0.000 1.099 282 A CA 0.255 52.358 52.037 0.109 0.000 0.794 282 A CB -0.702 18.344 19.000 0.077 0.000 1.056 282 A HN 1.090 nan 8.150 nan 0.000 0.499 283 G N -1.059 107.769 108.800 0.047 0.000 2.189 283 G HA2 -0.240 3.721 3.960 0.001 0.000 0.267 283 G HA3 -0.240 3.721 3.960 0.001 0.000 0.267 283 G C 0.256 175.171 174.900 0.024 0.000 0.975 283 G CA 0.477 45.593 45.100 0.027 0.000 0.644 283 G HN 0.793 nan 8.290 nan 0.000 0.537 284 I N 1.058 121.650 120.570 0.036 0.000 2.752 284 I HA 0.216 4.386 4.170 0.001 0.000 0.287 284 I C 0.980 177.107 176.117 0.016 0.000 1.188 284 I CA 0.544 61.859 61.300 0.026 0.000 1.427 284 I CB 0.519 38.539 38.000 0.034 0.000 1.365 284 I HN 0.084 nan 8.210 nan 0.000 0.585 285 K N 6.115 126.520 120.400 0.008 0.000 2.279 285 K HA 0.582 4.902 4.320 0.001 0.000 0.238 285 K C -0.492 176.108 176.600 0.001 0.000 1.084 285 K CA -1.138 55.152 56.287 0.005 0.000 0.885 285 K CB 1.026 33.529 32.500 0.005 0.000 1.319 285 K HN 0.428 nan 8.250 nan 0.000 0.494 286 R N -0.010 120.489 120.500 -0.001 0.000 2.641 286 R HA 0.109 4.450 4.340 0.001 0.000 0.269 286 R C 0.676 176.972 176.300 -0.007 0.000 1.074 286 R CA 0.786 56.884 56.100 -0.004 0.000 1.133 286 R CB 0.036 30.334 30.300 -0.004 0.000 1.029 286 R HN 0.973 nan 8.270 nan 0.000 0.488 287 G N 2.165 110.959 108.800 -0.010 0.000 2.321 287 G HA2 -0.258 3.703 3.960 0.001 0.000 0.287 287 G HA3 -0.258 3.703 3.960 0.001 0.000 0.287 287 G C -0.503 174.390 174.900 -0.013 0.000 1.018 287 G CA 0.885 45.977 45.100 -0.012 0.000 0.855 287 G HN 0.775 nan 8.290 nan 0.000 0.507 288 D N -0.950 119.441 120.400 -0.015 0.000 2.457 288 D HA 0.543 5.183 4.640 0.001 0.000 0.240 288 D C 0.311 176.595 176.300 -0.027 0.000 1.041 288 D CA -1.421 52.568 54.000 -0.018 0.000 0.861 288 D CB 1.268 42.059 40.800 -0.016 0.000 1.394 288 D HN 0.052 nan 8.370 nan 0.000 0.473 289 L N 0.808 122.013 121.223 -0.030 0.000 2.578 289 L HA 0.160 4.500 4.340 0.001 0.000 0.279 289 L C -0.155 176.682 176.870 -0.055 0.000 1.227 289 L CA 0.642 55.460 54.840 -0.037 0.000 0.900 289 L CB 0.383 42.421 42.059 -0.035 0.000 1.144 289 L HN 0.410 nan 8.230 nan 0.000 0.496 290 V N 1.650 121.531 119.914 -0.055 0.000 3.049 290 V HA 0.939 5.060 4.120 0.001 0.000 0.309 290 V C -0.485 175.559 176.094 -0.084 0.000 1.148 290 V CA -0.801 61.455 62.300 -0.074 0.000 0.990 290 V CB 1.527 33.309 31.823 -0.068 0.000 1.039 290 V HN 0.856 nan 8.190 nan 0.000 0.430 291 A N 4.065 126.808 122.820 -0.128 0.000 2.318 291 A HA 0.916 5.237 4.320 0.001 0.000 0.324 291 A C -0.409 177.043 177.584 -0.220 0.000 1.170 291 A CA -0.649 51.305 52.037 -0.139 0.000 0.810 291 A CB 0.934 19.845 19.000 -0.149 0.000 1.198 291 A HN 1.783 nan 8.150 nan 0.000 0.484 292 I N 0.515 120.984 120.570 -0.168 0.000 2.354 292 I HA 0.698 4.869 4.170 0.001 0.000 0.292 292 I C -0.540 175.448 176.117 -0.216 0.000 0.989 292 I CA -0.612 60.563 61.300 -0.208 0.000 1.188 292 I CB 1.229 39.151 38.000 -0.130 0.000 1.342 292 I HN 0.406 nan 8.210 nan 0.000 0.457 293 M N 5.137 124.538 119.600 -0.332 0.000 2.528 293 M HA 0.399 4.880 4.480 0.001 0.000 0.321 293 M C 0.199 176.446 176.300 -0.087 0.000 1.153 293 M CA -0.483 54.650 55.300 -0.277 0.000 0.951 293 M CB 2.040 34.266 32.600 -0.624 0.000 1.705 293 M HN 0.847 nan 8.290 nan 0.000 0.451 294 T N -0.792 113.782 114.554 0.034 0.000 2.849 294 T HA 0.329 4.679 4.350 0.001 0.000 0.284 294 T C 1.139 176.006 174.700 0.279 0.000 1.004 294 T CA -0.829 61.336 62.100 0.108 0.000 1.021 294 T CB 0.775 69.702 68.868 0.099 0.000 1.013 294 T HN 0.474 nan 8.240 nan 0.000 0.527 295 L N 0.526 121.898 121.223 0.247 0.000 2.549 295 L HA 0.028 4.369 4.340 0.001 0.000 0.230 295 L C 1.983 178.959 176.870 0.177 0.000 1.162 295 L CA 1.543 56.515 54.840 0.220 0.000 0.834 295 L CB -1.528 40.602 42.059 0.117 0.000 0.947 295 L HN 0.801 nan 8.230 nan 0.000 0.452 296 K N -0.317 120.205 120.400 0.203 0.000 2.410 296 K HA 0.028 4.349 4.320 0.001 0.000 0.200 296 K C -0.121 176.594 176.600 0.192 0.000 1.023 296 K CA -0.168 56.221 56.287 0.169 0.000 1.149 296 K CB 0.334 32.941 32.500 0.179 0.000 0.859 296 K HN 0.036 nan 8.250 nan 0.000 0.514 297 D N 1.533 122.093 120.400 0.267 0.000 3.012 297 D HA -0.183 4.458 4.640 0.001 0.000 0.222 297 D C -0.417 175.990 176.300 0.178 0.000 1.167 297 D CA 1.228 55.400 54.000 0.287 0.000 0.854 297 D CB -1.226 39.729 40.800 0.257 0.000 1.107 297 D HN 0.655 nan 8.370 nan 0.000 0.421 298 E N -0.077 120.226 120.200 0.173 0.000 2.277 298 E HA 0.446 4.796 4.350 0.001 0.000 0.274 298 E C 0.230 176.874 176.600 0.074 0.000 1.022 298 E CA -1.019 55.472 56.400 0.153 0.000 0.853 298 E CB 1.947 31.800 29.700 0.254 0.000 1.086 298 E HN 0.179 nan 8.360 nan 0.000 0.397 299 L N 2.774 124.016 121.223 0.032 0.000 2.395 299 L HA 0.127 4.468 4.340 0.001 0.000 0.269 299 L C 0.026 176.894 176.870 -0.004 0.000 1.133 299 L CA 0.091 54.917 54.840 -0.023 0.000 0.812 299 L CB 1.481 43.504 42.059 -0.061 0.000 1.125 299 L HN 0.638 nan 8.230 nan 0.000 0.452 300 V N 2.395 122.308 119.914 -0.002 0.000 3.029 300 V HA 0.694 4.815 4.120 0.001 0.000 0.230 300 V C 0.540 176.677 176.094 0.072 0.000 1.254 300 V CA 0.444 62.739 62.300 -0.007 0.000 1.276 300 V CB -0.414 31.373 31.823 -0.059 0.000 1.080 300 V HN 0.954 nan 8.190 nan 0.000 0.495 301 A N -0.344 122.521 122.820 0.075 0.000 2.599 301 A HA 0.814 5.135 4.320 0.001 0.000 0.290 301 A C -1.929 175.707 177.584 0.088 0.000 1.101 301 A CA -0.435 51.651 52.037 0.082 0.000 0.674 301 A CB 1.365 20.340 19.000 -0.041 0.000 1.277 301 A HN 0.187 nan 8.150 nan 0.000 0.419 302 L N 0.377 121.647 121.223 0.078 0.000 2.346 302 L HA 0.787 5.127 4.340 0.001 0.000 0.274 302 L C 0.658 177.520 176.870 -0.013 0.000 1.007 302 L CA -0.206 54.664 54.840 0.051 0.000 0.818 302 L CB 2.256 44.388 42.059 0.121 0.000 1.284 302 L HN 1.072 nan 8.230 nan 0.000 0.424 303 G N 1.601 110.384 108.800 -0.027 0.000 2.870 303 G HA2 0.559 4.520 3.960 0.001 0.000 0.299 303 G HA3 0.559 4.520 3.960 0.001 0.000 0.299 303 G C -1.727 173.153 174.900 -0.034 0.000 1.324 303 G CA -0.566 44.512 45.100 -0.037 0.000 0.808 303 G HN 0.366 nan 8.290 nan 0.000 0.535 304 K N 0.001 120.381 120.400 -0.034 0.000 2.324 304 K HA 0.638 4.959 4.320 0.001 0.000 0.253 304 K C -0.152 176.431 176.600 -0.029 0.000 0.932 304 K CA -0.567 55.703 56.287 -0.029 0.000 0.799 304 K CB 2.372 34.858 32.500 -0.024 0.000 1.154 304 K HN 0.689 nan 8.250 nan 0.000 0.425 305 A N 3.551 126.356 122.820 -0.026 0.000 2.511 305 A HA 0.067 4.388 4.320 0.001 0.000 0.242 305 A C 0.828 178.401 177.584 -0.018 0.000 1.069 305 A CA 0.250 52.274 52.037 -0.021 0.000 0.763 305 A CB 0.137 19.128 19.000 -0.015 0.000 1.001 305 A HN 0.753 nan 8.150 nan 0.000 0.498 306 M N 1.275 120.865 119.600 -0.017 0.000 2.461 306 M HA 0.214 4.694 4.480 0.001 0.000 0.255 306 M C 0.199 176.493 176.300 -0.010 0.000 1.137 306 M CA 1.048 56.340 55.300 -0.015 0.000 1.086 306 M CB -0.482 32.107 32.600 -0.018 0.000 1.356 306 M HN 0.736 nan 8.290 nan 0.000 0.487 307 M N -0.282 119.314 119.600 -0.007 0.000 2.690 307 M HA 0.351 4.832 4.480 0.001 0.000 0.302 307 M C -0.260 176.042 176.300 0.003 0.000 1.234 307 M CA -0.580 54.719 55.300 -0.002 0.000 0.853 307 M CB 1.804 34.404 32.600 -0.000 0.000 1.748 307 M HN -0.204 nan 8.290 nan 0.000 0.469 308 T N 0.886 115.444 114.554 0.006 0.000 2.901 308 T HA 0.084 4.435 4.350 0.001 0.000 0.301 308 T C 1.332 176.043 174.700 0.018 0.000 1.012 308 T CA -0.141 61.965 62.100 0.011 0.000 1.135 308 T CB 0.899 69.773 68.868 0.011 0.000 0.936 308 T HN 0.882 nan 8.240 nan 0.000 0.539 309 S N 3.126 118.841 115.700 0.026 0.000 2.359 309 S HA -0.297 4.173 4.470 0.001 0.000 0.224 309 S C 2.036 176.657 174.600 0.036 0.000 1.035 309 S CA 1.452 59.675 58.200 0.038 0.000 1.018 309 S CB -0.722 62.513 63.200 0.059 0.000 0.876 309 S HN 0.752 nan 8.310 nan 0.000 0.448 310 Q N 2.639 122.458 119.800 0.031 0.000 2.315 310 Q HA -0.256 4.085 4.340 0.001 0.000 0.213 310 Q C 1.409 177.422 176.000 0.021 0.000 0.994 310 Q CA 2.421 58.240 55.803 0.026 0.000 0.906 310 Q CB -0.502 28.248 28.738 0.021 0.000 0.918 310 Q HN 0.929 nan 8.270 nan 0.000 0.427 311 E N -2.037 118.174 120.200 0.019 0.000 2.606 311 E HA 0.201 4.551 4.350 0.001 0.000 0.224 311 E C 1.489 178.098 176.600 0.015 0.000 0.930 311 E CA 0.158 56.567 56.400 0.015 0.000 1.125 311 E CB -0.579 29.128 29.700 0.011 0.000 1.123 311 E HN 0.234 nan 8.360 nan 0.000 0.522 312 M N 1.070 120.681 119.600 0.018 0.000 2.255 312 M HA -0.126 4.354 4.480 0.001 0.000 0.259 312 M C 1.903 178.215 176.300 0.019 0.000 1.071 312 M CA 1.775 57.086 55.300 0.018 0.000 1.074 312 M CB -0.352 32.262 32.600 0.023 0.000 1.384 312 M HN 0.445 nan 8.290 nan 0.000 0.415 313 L N -3.440 117.797 121.223 0.022 0.000 2.416 313 L HA 0.072 4.413 4.340 0.001 0.000 0.216 313 L C 1.610 178.489 176.870 0.016 0.000 1.098 313 L CA 0.711 55.564 54.840 0.021 0.000 0.840 313 L CB -0.552 41.521 42.059 0.025 0.000 0.981 313 L HN 0.132 nan 8.230 nan 0.000 0.462 314 E N 0.797 121.005 120.200 0.014 0.000 2.112 314 E HA 0.013 4.364 4.350 0.001 0.000 0.190 314 E C 0.348 176.953 176.600 0.009 0.000 0.979 314 E CA 0.474 56.880 56.400 0.011 0.000 0.814 314 E CB 0.287 29.992 29.700 0.010 0.000 0.762 314 E HN 0.316 nan 8.360 nan 0.000 0.460 315 K N 0.318 120.723 120.400 0.009 0.000 2.138 315 K HA 0.072 4.393 4.320 0.001 0.000 0.251 315 K C 1.076 177.680 176.600 0.008 0.000 1.015 315 K CA 0.498 56.789 56.287 0.007 0.000 0.917 315 K CB 1.322 33.825 32.500 0.005 0.000 1.021 315 K HN 0.134 nan 8.250 nan 0.000 0.485 316 T N -2.180 112.378 114.554 0.006 0.000 2.989 316 T HA 0.197 4.547 4.350 0.001 0.000 0.250 316 T C 0.451 175.155 174.700 0.005 0.000 0.981 316 T CA -0.064 62.040 62.100 0.007 0.000 0.980 316 T CB 0.517 69.389 68.868 0.007 0.000 1.133 316 T HN 0.175 nan 8.240 nan 0.000 0.489 317 K N 0.948 121.350 120.400 0.003 0.000 2.346 317 K HA 0.768 5.089 4.320 0.001 0.000 0.238 317 K C 0.421 177.019 176.600 -0.004 0.000 1.039 317 K CA -0.004 56.283 56.287 -0.000 0.000 0.861 317 K CB 1.369 33.869 32.500 -0.000 0.000 1.278 317 K HN 0.551 nan 8.250 nan 0.000 0.460 318 G N 0.187 108.983 108.800 -0.008 0.000 2.603 318 G HA2 -0.121 3.840 3.960 0.001 0.000 0.686 318 G HA3 -0.121 3.840 3.960 0.001 0.000 0.686 318 G C -0.788 174.103 174.900 -0.015 0.000 1.286 318 G CA -0.888 44.205 45.100 -0.012 0.000 0.871 318 G HN 0.387 nan 8.290 nan 0.000 0.568 319 I N 0.498 121.056 120.570 -0.020 0.000 2.488 319 I HA 0.591 4.762 4.170 0.001 0.000 0.299 319 I C 1.209 177.313 176.117 -0.021 0.000 0.984 319 I CA 0.013 61.298 61.300 -0.025 0.000 1.250 319 I CB 1.774 39.755 38.000 -0.032 0.000 1.389 319 I HN 1.064 nan 8.210 nan 0.000 0.488 320 A N 4.517 127.323 122.820 -0.023 0.000 2.600 320 A HA 0.532 4.853 4.320 0.001 0.000 0.252 320 A C -0.167 177.402 177.584 -0.026 0.000 1.200 320 A CA 0.024 52.049 52.037 -0.020 0.000 0.981 320 A CB 0.684 19.676 19.000 -0.013 0.000 1.207 320 A HN 0.396 nan 8.150 nan 0.000 0.577 321 V N 1.250 121.143 119.914 -0.034 0.000 2.653 321 V HA 0.222 4.342 4.120 0.001 0.000 0.298 321 V C -1.643 174.425 176.094 -0.044 0.000 1.097 321 V CA -0.976 61.301 62.300 -0.039 0.000 0.908 321 V CB 1.858 33.654 31.823 -0.047 0.000 1.024 321 V HN 0.380 nan 8.190 nan 0.000 0.435 322 D N 4.189 124.565 120.400 -0.041 0.000 2.348 322 D HA 0.100 4.741 4.640 0.001 0.000 0.259 322 D C 0.075 176.344 176.300 -0.051 0.000 1.296 322 D CA 0.317 54.289 54.000 -0.046 0.000 0.931 322 D CB 1.408 42.184 40.800 -0.040 0.000 1.067 322 D HN 0.257 nan 8.370 nan 0.000 0.503 323 V N 4.879 124.757 119.914 -0.060 0.000 2.529 323 V HA -0.025 4.096 4.120 0.001 0.000 0.292 323 V C 1.315 177.364 176.094 -0.075 0.000 1.028 323 V CA 0.705 62.964 62.300 -0.068 0.000 1.074 323 V CB 0.964 32.741 31.823 -0.077 0.000 0.958 323 V HN 0.576 nan 8.190 nan 0.000 0.481 324 E N 3.152 123.305 120.200 -0.080 0.000 2.414 324 E HA 0.219 4.570 4.350 0.001 0.000 0.208 324 E C -0.091 176.430 176.600 -0.132 0.000 0.820 324 E CA -0.067 56.281 56.400 -0.086 0.000 1.143 324 E CB 0.737 30.400 29.700 -0.061 0.000 1.150 324 E HN 0.438 nan 8.360 nan 0.000 0.540 325 K N 1.174 121.470 120.400 -0.174 0.000 2.613 325 K HA 0.311 4.632 4.320 0.001 0.000 0.248 325 K C -1.484 174.844 176.600 -0.453 0.000 0.959 325 K CA -0.301 55.778 56.287 -0.347 0.000 0.855 325 K CB 2.378 34.632 32.500 -0.411 0.000 1.143 325 K HN -0.177 nan 8.250 nan 0.000 0.437 326 V N 6.079 125.739 119.914 -0.423 0.000 2.353 326 V HA 0.218 4.339 4.120 0.001 0.000 0.264 326 V C 0.388 176.236 176.094 -0.410 0.000 1.049 326 V CA 0.027 62.133 62.300 -0.323 0.000 0.896 326 V CB 0.054 31.752 31.823 -0.208 0.000 1.025 326 V HN 0.711 nan 8.190 nan 0.000 0.475 327 F N 2.272 122.178 119.950 -0.074 0.000 2.208 327 F HA 0.206 4.733 4.527 0.001 0.000 0.282 327 F C 1.504 177.227 175.800 -0.129 0.000 1.071 327 F CA 0.183 58.161 58.000 -0.038 0.000 1.228 327 F CB 0.043 39.037 39.000 -0.009 0.000 1.088 327 F HN 0.344 nan 8.300 nan 0.000 0.512 328 M N 2.580 122.113 119.600 -0.112 0.000 2.235 328 M HA 0.051 4.532 4.480 0.001 0.000 0.336 328 M C -2.401 173.617 176.300 -0.471 0.000 1.146 328 M CA -1.355 53.614 55.300 -0.551 0.000 1.018 328 M CB 0.419 32.738 32.600 -0.468 0.000 1.694 328 M HN -0.247 nan 8.290 nan 0.000 0.451 329 P HA 0.128 nan 4.420 nan 0.000 0.272 329 P C -0.475 176.649 177.300 -0.293 0.000 1.223 329 P CA -0.030 62.841 63.100 -0.383 0.000 0.784 329 P CB 0.542 32.052 31.700 -0.317 0.000 0.923 330 R N 0.825 121.233 120.500 -0.152 0.000 2.081 330 R HA -0.146 4.195 4.340 0.001 0.000 0.235 330 R C 1.525 177.876 176.300 0.085 0.000 1.131 330 R CA 1.412 57.446 56.100 -0.111 0.000 0.960 330 R CB -0.628 29.491 30.300 -0.302 0.000 0.856 330 R HN 0.498 nan 8.270 nan 0.000 0.436 331 D N -0.078 120.404 120.400 0.138 0.000 2.248 331 D HA -0.237 4.404 4.640 0.001 0.000 0.189 331 D C 1.522 178.045 176.300 0.371 0.000 1.011 331 D CA 1.283 55.449 54.000 0.277 0.000 0.868 331 D CB -0.249 40.789 40.800 0.398 0.000 0.931 331 D HN 0.258 nan 8.370 nan 0.000 0.449 332 W N -0.349 121.019 121.300 0.114 0.000 2.350 332 W HA -0.075 4.585 4.660 0.001 0.000 0.289 332 W C 0.598 176.986 176.519 -0.219 0.000 1.215 332 W CA 0.467 57.830 57.345 0.030 0.000 1.236 332 W CB -0.999 28.547 29.460 0.142 0.000 1.130 332 W HN 0.049 nan 8.180 nan 0.000 0.541 333 Y N -0.090 120.327 120.300 0.194 0.000 2.350 333 Y HA 0.359 4.910 4.550 0.001 0.000 0.338 333 Y C -1.727 174.065 175.900 -0.179 0.000 0.961 333 Y CA -3.004 55.054 58.100 -0.070 0.000 1.100 333 Y CB 0.956 39.421 38.460 0.008 0.000 1.179 333 Y HN -0.404 nan 8.280 nan 0.000 0.454 334 P HA 0.012 nan 4.420 nan 0.000 0.270 334 P C -1.084 176.097 177.300 -0.198 0.000 1.227 334 P CA -0.295 62.619 63.100 -0.309 0.000 0.788 334 P CB 0.607 31.982 31.700 -0.541 0.000 0.926 335 K N 1.697 121.944 120.400 -0.255 0.000 2.310 335 K HA 0.193 4.513 4.320 0.001 0.000 0.290 335 K C 0.108 176.391 176.600 -0.528 0.000 1.077 335 K CA -0.062 55.924 56.287 -0.502 0.000 0.922 335 K CB -0.006 31.941 32.500 -0.923 0.000 1.057 335 K HN 0.320 nan 8.250 nan 0.000 0.479 336 L N 2.272 123.335 121.223 -0.266 0.000 3.014 336 L HA 0.188 4.529 4.340 0.001 0.000 0.263 336 L C 0.456 177.313 176.870 -0.023 0.000 1.207 336 L CA -0.306 54.442 54.840 -0.153 0.000 1.017 336 L CB 0.078 42.099 42.059 -0.064 0.000 1.360 336 L HN 0.735 nan 8.230 nan 0.000 0.560 337 W N -1.149 120.114 121.300 -0.061 0.000 3.325 337 W HA 0.317 4.978 4.660 0.001 0.000 0.370 337 W C 0.301 176.795 176.519 -0.042 0.000 1.169 337 W CA -0.472 56.844 57.345 -0.048 0.000 1.874 337 W CB -0.267 29.160 29.460 -0.056 0.000 1.076 337 W HN -0.063 nan 8.180 nan 0.000 0.684 338 E N 2.812 122.801 120.200 -0.352 0.000 2.614 338 E HA -0.017 4.334 4.350 0.001 0.000 0.321 338 E C 0.507 177.053 176.600 -0.089 0.000 1.354 338 E CA 0.362 56.608 56.400 -0.258 0.000 1.469 338 E CB -0.668 28.851 29.700 -0.302 0.000 1.197 338 E HN 0.536 nan 8.360 nan 0.000 0.497 339 K N 0.133 120.527 120.400 -0.010 0.000 2.829 339 K HA 0.298 4.619 4.320 0.001 0.000 0.302 339 K C 1.047 177.653 176.600 0.010 0.000 1.028 339 K CA -0.201 56.097 56.287 0.019 0.000 1.054 339 K CB 0.395 32.929 32.500 0.058 0.000 1.279 339 K HN -0.112 nan 8.250 nan 0.000 0.485 340 R N -1.373 119.138 120.500 0.019 0.000 2.350 340 R HA 0.367 4.707 4.340 0.001 0.000 0.199 340 R C -0.319 175.991 176.300 0.016 0.000 0.876 340 R CA 0.226 56.334 56.100 0.013 0.000 1.062 340 R CB 0.197 30.504 30.300 0.011 0.000 1.263 340 R HN 0.572 nan 8.270 nan 0.000 0.641 341 D N 0.000 120.413 120.400 0.022 0.000 6.856 341 D HA 0.000 4.641 4.640 0.001 0.000 0.175 341 D CA 0.000 54.012 54.000 0.020 0.000 0.868 341 D CB 0.000 40.810 40.800 0.016 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683