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 2x1t_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKXSGSPDSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRWY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LAGXXXLKPE FVDIIKATQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.619 174.600 0.031 0.000 1.055 2 S CA 0.000 58.216 58.200 0.026 0.000 1.107 2 S CB 0.000 63.217 63.200 0.029 0.000 0.593 3 K N 4.030 124.451 120.400 0.035 0.000 2.355 3 K HA 0.344 4.666 4.320 0.003 0.000 0.270 3 K C -1.874 174.770 176.600 0.072 0.000 1.003 3 K CA -1.239 55.074 56.287 0.042 0.000 0.957 3 K CB 0.214 32.734 32.500 0.033 0.000 0.939 3 K HN 0.440 nan 8.250 nan 0.000 0.482 4 P HA -0.058 nan 4.420 nan 0.000 0.274 4 P C -0.941 176.431 177.300 0.119 0.000 1.260 4 P CA -0.412 62.743 63.100 0.093 0.000 0.793 4 P CB 0.419 32.177 31.700 0.096 0.000 1.048 5 Q N 1.355 121.223 119.800 0.113 0.000 2.269 5 Q HA 0.050 4.392 4.340 0.003 0.000 0.300 5 Q C -1.899 174.182 176.000 0.136 0.000 1.070 5 Q CA -1.133 54.739 55.803 0.115 0.000 0.957 5 Q CB -0.015 28.782 28.738 0.097 0.000 1.131 5 Q HN 0.252 nan 8.270 nan 0.000 0.377 6 P HA 0.187 nan 4.420 nan 0.000 0.274 6 P C -0.733 176.616 177.300 0.082 0.000 1.246 6 P CA 0.088 63.283 63.100 0.158 0.000 0.795 6 P CB 0.793 32.575 31.700 0.137 0.000 1.006 7 I N 0.377 121.004 120.570 0.095 0.000 2.498 7 I HA 0.495 4.667 4.170 0.003 0.000 0.290 7 I C -0.283 175.875 176.117 0.068 0.000 1.032 7 I CA -0.953 60.377 61.300 0.050 0.000 1.073 7 I CB 2.128 40.201 38.000 0.122 0.000 1.251 7 I HN 0.280 nan 8.210 nan 0.000 0.426 8 A N 5.238 128.056 122.820 -0.004 0.000 2.285 8 A HA 0.881 5.202 4.320 0.003 0.000 0.310 8 A C -0.509 177.222 177.584 0.246 0.000 1.266 8 A CA -0.445 51.660 52.037 0.113 0.000 0.832 8 A CB 0.881 19.788 19.000 -0.156 0.000 1.163 8 A HN 0.754 nan 8.150 nan 0.000 0.499 9 A N 1.990 124.994 122.820 0.306 0.000 2.331 9 A HA 0.818 5.139 4.320 0.003 0.000 0.320 9 A C 0.049 177.600 177.584 -0.056 0.000 1.138 9 A CA 0.010 52.112 52.037 0.107 0.000 0.790 9 A CB 1.124 20.168 19.000 0.074 0.000 1.206 9 A HN 2.022 nan 8.150 nan 0.000 0.470 10 A N 2.387 124.928 122.820 -0.466 0.000 2.288 10 A HA 0.635 4.957 4.320 0.003 0.000 0.320 10 A C -0.317 177.138 177.584 -0.214 0.000 1.217 10 A CA -0.596 51.050 52.037 -0.650 0.000 0.840 10 A CB 0.247 18.498 19.000 -1.249 0.000 1.179 10 A HN 0.828 nan 8.150 nan 0.000 0.504 11 N N 2.348 120.978 118.700 -0.117 0.000 2.457 11 N HA 0.197 4.939 4.740 0.003 0.000 0.250 11 N C -0.448 175.060 175.510 -0.003 0.000 0.982 11 N CA -0.415 52.596 53.050 -0.065 0.000 0.941 11 N CB 0.550 38.939 38.487 -0.163 0.000 1.120 11 N HN 0.771 nan 8.380 nan 0.000 0.505 12 W N 5.404 126.645 121.300 -0.098 0.000 2.181 12 W HA 0.176 4.837 4.660 0.002 0.000 0.335 12 W C -0.352 176.129 176.519 -0.063 0.000 1.310 12 W CA 0.030 57.342 57.345 -0.055 0.000 1.226 12 W CB 0.571 30.029 29.460 -0.004 0.000 1.155 12 W HN 0.551 nan 8.180 nan 0.000 0.565 16 G N 0.422 109.111 108.800 -0.185 0.000 2.154 16 G HA2 -0.120 3.842 3.960 0.003 0.000 0.186 16 G HA3 -0.120 3.842 3.960 0.003 0.000 0.186 16 G C 0.136 174.939 174.900 -0.162 0.000 1.000 16 G CA 0.050 45.069 45.100 -0.136 0.000 0.664 16 G HN 1.715 nan 8.290 nan 0.000 0.513 17 S N 0.740 116.286 115.700 -0.256 0.000 2.549 17 S HA 0.536 5.008 4.470 0.003 0.000 0.279 17 S C -0.046 174.515 174.600 -0.066 0.000 1.321 17 S CA -0.170 57.899 58.200 -0.219 0.000 1.054 17 S CB 1.124 64.085 63.200 -0.399 0.000 0.899 17 S HN 0.141 nan 8.310 nan 0.000 0.497 18 P HA 0.204 nan 4.420 nan 0.000 0.236 18 P C -0.497 176.813 177.300 0.017 0.000 1.177 18 P CA 0.372 63.468 63.100 -0.006 0.000 0.773 18 P CB 0.085 31.778 31.700 -0.010 0.000 0.878 19 D N -0.641 119.780 120.400 0.035 0.000 2.332 19 D HA 0.157 4.798 4.640 0.003 0.000 0.252 19 D C 0.019 176.381 176.300 0.104 0.000 1.050 19 D CA -0.225 53.809 54.000 0.056 0.000 0.970 19 D CB 1.213 42.049 40.800 0.060 0.000 1.141 19 D HN -0.148 nan 8.370 nan 0.000 0.485 20 S N 0.749 116.474 115.700 0.042 0.000 2.489 20 S HA 0.070 4.541 4.470 0.003 0.000 0.277 20 S C 1.003 175.568 174.600 -0.059 0.000 1.230 20 S CA -0.726 57.474 58.200 0.000 0.000 1.053 20 S CB 0.621 63.793 63.200 -0.046 0.000 0.955 20 S HN 0.386 nan 8.310 nan 0.000 0.488 21 L N 5.615 126.733 121.223 -0.176 0.000 2.046 21 L HA 0.020 4.361 4.340 0.003 0.000 0.208 21 L C 2.539 179.199 176.870 -0.349 0.000 1.077 21 L CA 2.390 56.975 54.840 -0.425 0.000 0.747 21 L CB -1.344 40.082 42.059 -1.054 0.000 0.896 21 L HN 0.835 nan 8.230 nan 0.000 0.432 22 S N -0.931 114.592 115.700 -0.295 0.000 2.382 22 S HA -0.214 4.258 4.470 0.003 0.000 0.228 22 S C 1.913 176.389 174.600 -0.207 0.000 1.027 22 S CA 1.527 59.588 58.200 -0.231 0.000 0.991 22 S CB -0.278 62.816 63.200 -0.177 0.000 0.823 22 S HN 0.626 nan 8.310 nan 0.000 0.469 23 E N 0.294 120.386 120.200 -0.179 0.000 2.106 23 E HA -0.073 4.278 4.350 0.003 0.000 0.192 23 E C 2.056 178.506 176.600 -0.250 0.000 0.984 23 E CA 1.060 57.359 56.400 -0.167 0.000 0.806 23 E CB -0.149 29.483 29.700 -0.113 0.000 0.750 23 E HN 0.485 nan 8.360 nan 0.000 0.458 24 L N 0.502 121.534 121.223 -0.319 0.000 2.056 24 L HA -0.174 4.168 4.340 0.003 0.000 0.207 24 L C 2.390 178.708 176.870 -0.921 0.000 1.078 24 L CA 0.854 55.339 54.840 -0.593 0.000 0.749 24 L CB -0.303 41.475 42.059 -0.468 0.000 0.901 24 L HN 0.175 nan 8.230 nan 0.000 0.433 25 I N -0.099 120.137 120.570 -0.558 0.000 2.208 25 I HA -0.323 3.848 4.170 0.003 0.000 0.245 25 I C 2.124 178.066 176.117 -0.292 0.000 1.097 25 I CA 1.239 62.307 61.300 -0.387 0.000 1.363 25 I CB -0.427 37.433 38.000 -0.233 0.000 1.051 25 I HN 0.281 nan 8.210 nan 0.000 0.413 26 D N 0.696 120.950 120.400 -0.243 0.000 2.123 26 D HA -0.202 4.440 4.640 0.003 0.000 0.196 26 D C 2.014 178.232 176.300 -0.138 0.000 0.992 26 D CA 1.213 55.119 54.000 -0.157 0.000 0.833 26 D CB -0.400 40.323 40.800 -0.128 0.000 0.954 26 D HN 0.196 nan 8.370 nan 0.000 0.455 27 L N 0.262 121.357 121.223 -0.214 0.000 2.012 27 L HA -0.176 4.166 4.340 0.003 0.000 0.210 27 L C 2.061 178.957 176.870 0.043 0.000 1.073 27 L CA 1.603 56.372 54.840 -0.118 0.000 0.748 27 L CB -0.711 41.237 42.059 -0.185 0.000 0.891 27 L HN -0.128 nan 8.230 nan 0.000 0.431 28 F N 0.255 120.160 119.950 -0.076 0.000 2.134 28 F HA -0.167 4.362 4.527 0.003 0.000 0.299 28 F C 2.466 178.175 175.800 -0.152 0.000 1.097 28 F CA 1.056 58.955 58.000 -0.169 0.000 1.264 28 F CB -1.728 37.002 39.000 -0.450 0.000 1.001 28 F HN 0.240 nan 8.300 nan 0.000 0.479 29 N N 0.195 118.912 118.700 0.029 0.000 2.149 29 N HA -0.160 4.582 4.740 0.003 0.000 0.188 29 N C 1.972 177.549 175.510 0.113 0.000 1.019 29 N CA 1.653 54.737 53.050 0.058 0.000 0.857 29 N CB -0.685 37.785 38.487 -0.029 0.000 0.997 29 N HN 0.338 nan 8.380 nan 0.000 0.426 30 S N -1.189 114.559 115.700 0.081 0.000 2.603 30 S HA 0.063 4.535 4.470 0.003 0.000 0.220 30 S C 0.642 175.312 174.600 0.118 0.000 0.967 30 S CA -0.106 58.135 58.200 0.068 0.000 0.920 30 S CB -0.281 62.938 63.200 0.033 0.000 0.773 30 S HN 0.012 nan 8.310 nan 0.000 0.529 31 T N 3.094 117.768 114.554 0.200 0.000 2.832 31 T HA 0.344 4.695 4.350 0.003 0.000 0.296 31 T C -0.195 174.663 174.700 0.262 0.000 0.968 31 T CA -0.214 62.007 62.100 0.201 0.000 1.107 31 T CB 1.229 70.215 68.868 0.197 0.000 0.916 31 T HN 0.210 nan 8.240 nan 0.000 0.517 32 S N 3.463 119.264 115.700 0.169 0.000 2.448 32 S HA 0.388 4.860 4.470 0.003 0.000 0.279 32 S C 0.033 174.727 174.600 0.157 0.000 1.195 32 S CA -0.522 57.775 58.200 0.162 0.000 1.051 32 S CB -0.253 63.001 63.200 0.091 0.000 0.948 32 S HN 0.481 nan 8.310 nan 0.000 0.493 33 I N 3.681 124.371 120.570 0.200 0.000 2.439 33 I HA 0.373 4.545 4.170 0.003 0.000 0.285 33 I C 0.104 176.282 176.117 0.103 0.000 1.021 33 I CA -0.447 60.922 61.300 0.115 0.000 1.091 33 I CB 1.646 39.649 38.000 0.005 0.000 1.242 33 I HN 0.476 nan 8.210 nan 0.000 0.439 34 N N 4.017 122.792 118.700 0.125 0.000 2.177 34 N HA 0.079 4.821 4.740 0.003 0.000 0.218 34 N C -0.220 175.367 175.510 0.128 0.000 1.182 34 N CA -0.071 53.042 53.050 0.104 0.000 0.882 34 N CB 0.463 39.005 38.487 0.092 0.000 1.052 34 N HN 0.648 nan 8.380 nan 0.000 0.519 35 H N -1.243 117.824 119.070 -0.005 0.000 2.710 35 H HA 0.340 4.897 4.556 0.003 0.000 0.361 35 H C -0.993 174.324 175.328 -0.018 0.000 1.175 35 H CA -0.517 55.523 56.048 -0.012 0.000 1.206 35 H CB 1.155 30.901 29.762 -0.026 0.000 1.750 35 H HN -0.247 nan 8.280 nan 0.000 0.553 36 D N 1.392 121.768 120.400 -0.040 0.000 2.348 36 D HA 0.234 4.876 4.640 0.003 0.000 0.259 36 D C -0.876 175.329 176.300 -0.157 0.000 1.296 36 D CA 0.099 54.047 54.000 -0.086 0.000 0.931 36 D CB -0.351 40.456 40.800 0.012 0.000 1.067 36 D HN 0.388 nan 8.370 nan 0.000 0.503 37 V N 3.936 123.670 119.914 -0.301 0.000 2.733 37 V HA 0.329 4.451 4.120 0.003 0.000 0.306 37 V C -1.248 174.694 176.094 -0.253 0.000 1.084 37 V CA -0.844 61.298 62.300 -0.264 0.000 0.905 37 V CB 2.121 33.710 31.823 -0.390 0.000 1.010 37 V HN 0.411 nan 8.190 nan 0.000 0.424 38 Q N 5.210 124.902 119.800 -0.180 0.000 2.323 38 Q HA 0.429 4.770 4.340 0.003 0.000 0.257 38 Q C -0.712 175.057 176.000 -0.384 0.000 1.022 38 Q CA 0.121 55.775 55.803 -0.248 0.000 0.919 38 Q CB 0.427 29.071 28.738 -0.156 0.000 1.220 38 Q HN 0.902 nan 8.270 nan 0.000 0.427 39 C N 3.612 122.566 119.300 -0.577 0.000 2.401 39 C HA 0.748 5.210 4.460 0.003 0.000 0.365 39 C C -0.357 174.207 174.990 -0.711 0.000 1.250 39 C CA -0.788 57.740 59.018 -0.818 0.000 2.131 39 C CB 0.429 27.123 27.740 -1.743 0.000 2.445 39 C HN 0.647 nan 8.230 nan 0.000 0.550 40 V N 3.640 123.283 119.914 -0.451 0.000 2.638 40 V HA 0.443 4.565 4.120 0.003 0.000 0.306 40 V C -0.533 175.498 176.094 -0.105 0.000 1.052 40 V CA -0.463 61.648 62.300 -0.315 0.000 0.885 40 V CB 1.850 33.454 31.823 -0.366 0.000 0.999 40 V HN 0.646 nan 8.190 nan 0.000 0.424 41 V N 3.973 123.906 119.914 0.032 0.000 2.313 41 V HA 0.665 4.787 4.120 0.003 0.000 0.278 41 V C 0.520 176.645 176.094 0.052 0.000 1.017 41 V CA -0.467 61.872 62.300 0.065 0.000 0.823 41 V CB 1.491 33.421 31.823 0.178 0.000 1.010 41 V HN 0.992 nan 8.190 nan 0.000 0.443 42 A N 4.461 127.306 122.820 0.042 0.000 2.269 42 A HA 0.749 5.071 4.320 0.003 0.000 0.302 42 A C 0.331 177.983 177.584 0.114 0.000 1.266 42 A CA -0.220 51.865 52.037 0.080 0.000 0.894 42 A CB 0.365 19.403 19.000 0.063 0.000 1.147 42 A HN 0.734 nan 8.150 nan 0.000 0.537 43 S N 1.131 116.895 115.700 0.106 0.000 2.532 43 S HA 0.571 5.043 4.470 0.003 0.000 0.301 43 S C 0.271 174.942 174.600 0.117 0.000 1.083 43 S CA -0.534 57.721 58.200 0.091 0.000 1.025 43 S CB 1.612 64.815 63.200 0.005 0.000 1.056 43 S HN 0.826 nan 8.310 nan 0.000 0.494 44 T N 0.558 115.210 114.554 0.163 0.000 2.860 44 T HA 0.221 4.572 4.350 0.003 0.000 0.299 44 T C 1.014 175.756 174.700 0.069 0.000 1.045 44 T CA -0.368 61.824 62.100 0.152 0.000 1.071 44 T CB -0.073 68.939 68.868 0.240 0.000 0.985 44 T HN 0.499 nan 8.240 nan 0.000 0.537 45 F N 3.275 123.187 119.950 -0.063 0.000 2.126 45 F HA -0.063 4.466 4.527 0.002 0.000 0.299 45 F C 2.239 177.954 175.800 -0.142 0.000 1.096 45 F CA 1.673 59.617 58.000 -0.093 0.000 1.255 45 F CB -0.417 38.523 39.000 -0.100 0.000 0.997 45 F HN 0.388 nan 8.300 nan 0.000 0.479 46 V N -0.216 119.618 119.914 -0.134 0.000 2.720 46 V HA -0.260 3.862 4.120 0.003 0.000 0.256 46 V C 1.641 177.502 176.094 -0.389 0.000 1.082 46 V CA 1.879 64.002 62.300 -0.296 0.000 1.101 46 V CB -0.774 30.852 31.823 -0.328 0.000 0.693 46 V HN 0.413 nan 8.190 nan 0.000 0.479 47 H N -1.375 117.584 119.070 -0.185 0.000 2.549 47 H HA 0.270 4.827 4.556 0.003 0.000 0.279 47 H C 1.944 177.151 175.328 -0.202 0.000 1.018 47 H CA -0.014 55.897 56.048 -0.228 0.000 1.175 47 H CB 0.302 29.848 29.762 -0.360 0.000 1.485 47 H HN 0.368 nan 8.280 nan 0.000 0.543 48 L N 0.161 121.300 121.223 -0.140 0.000 2.017 48 L HA -0.149 4.193 4.340 0.003 0.000 0.208 48 L C 2.697 179.607 176.870 0.066 0.000 1.073 48 L CA 1.210 56.011 54.840 -0.065 0.000 0.745 48 L CB -0.358 41.576 42.059 -0.207 0.000 0.894 48 L HN 0.236 nan 8.230 nan 0.000 0.432 49 A N -0.306 122.512 122.820 -0.005 0.000 1.865 49 A HA -0.295 4.027 4.320 0.003 0.000 0.217 49 A C 2.326 179.949 177.584 0.066 0.000 1.191 49 A CA 2.119 54.241 52.037 0.143 0.000 0.623 49 A CB -0.680 18.338 19.000 0.031 0.000 0.826 49 A HN 0.400 nan 8.150 nan 0.000 0.444 50 M N -0.025 119.577 119.600 0.002 0.000 2.149 50 M HA -0.134 4.348 4.480 0.003 0.000 0.261 50 M C 1.920 178.188 176.300 -0.053 0.000 1.064 50 M CA 2.482 57.762 55.300 -0.033 0.000 1.102 50 M CB -1.296 31.269 32.600 -0.057 0.000 1.369 50 M HN 0.456 nan 8.290 nan 0.000 0.408 51 T N 0.578 115.102 114.554 -0.049 0.000 2.737 51 T HA -0.165 4.187 4.350 0.003 0.000 0.265 51 T C 1.779 176.461 174.700 -0.029 0.000 1.038 51 T CA 1.772 63.837 62.100 -0.058 0.000 1.144 51 T CB -0.229 68.609 68.868 -0.050 0.000 0.866 51 T HN 0.462 nan 8.240 nan 0.000 0.434 52 K N 0.845 121.246 120.400 0.001 0.000 2.063 52 K HA -0.209 4.113 4.320 0.003 0.000 0.208 52 K C 2.314 178.874 176.600 -0.068 0.000 1.048 52 K CA 1.694 57.952 56.287 -0.047 0.000 0.928 52 K CB -0.061 32.365 32.500 -0.122 0.000 0.713 52 K HN 0.166 nan 8.250 nan 0.000 0.442 53 E N 0.391 120.560 120.200 -0.051 0.000 2.072 53 E HA -0.105 4.246 4.350 0.003 0.000 0.190 53 E C 1.877 178.443 176.600 -0.056 0.000 0.982 53 E CA 1.283 57.650 56.400 -0.054 0.000 0.803 53 E CB 0.185 29.862 29.700 -0.039 0.000 0.755 53 E HN 0.216 nan 8.360 nan 0.000 0.453 54 R N -0.374 120.089 120.500 -0.062 0.000 2.112 54 R HA 0.121 4.462 4.340 0.003 0.000 0.216 54 R C 0.442 176.698 176.300 -0.074 0.000 1.080 54 R CA -0.098 55.958 56.100 -0.073 0.000 0.996 54 R CB -0.803 29.440 30.300 -0.095 0.000 0.902 54 R HN 0.181 nan 8.270 nan 0.000 0.449 55 L N 2.282 123.464 121.223 -0.068 0.000 2.410 55 L HA 0.008 4.349 4.340 0.003 0.000 0.273 55 L C 0.848 177.696 176.870 -0.036 0.000 1.144 55 L CA 0.557 55.358 54.840 -0.065 0.000 0.863 55 L CB 1.166 43.201 42.059 -0.040 0.000 1.140 55 L HN 0.155 nan 8.230 nan 0.000 0.463 56 S N 2.024 117.706 115.700 -0.030 0.000 2.728 56 S HA 0.123 4.595 4.470 0.003 0.000 0.257 56 S C 0.597 175.215 174.600 0.030 0.000 1.060 56 S CA -0.303 57.891 58.200 -0.009 0.000 1.126 56 S CB -0.452 62.727 63.200 -0.036 0.000 1.099 56 S HN 0.718 nan 8.310 nan 0.000 0.617 57 H N 4.078 123.125 119.070 -0.038 0.000 3.070 57 H HA 0.190 4.747 4.556 0.002 0.000 0.313 57 H C -1.942 173.460 175.328 0.123 0.000 0.997 57 H CA -0.584 55.488 56.048 0.040 0.000 1.438 57 H CB 1.217 30.991 29.762 0.021 0.000 1.455 57 H HN 0.102 nan 8.280 nan 0.000 0.575 58 P HA -0.096 nan 4.420 nan 0.000 0.221 58 P C 0.698 178.143 177.300 0.242 0.000 1.145 58 P CA 1.461 64.648 63.100 0.145 0.000 0.795 58 P CB 0.276 31.994 31.700 0.030 0.000 0.775 59 K N -2.144 118.550 120.400 0.489 0.000 2.404 59 K HA 0.130 4.451 4.320 0.003 0.000 0.194 59 K C 0.022 176.598 176.600 -0.040 0.000 1.023 59 K CA 0.030 56.413 56.287 0.160 0.000 1.094 59 K CB 0.064 32.589 32.500 0.041 0.000 0.841 59 K HN 0.169 nan 8.250 nan 0.000 0.523 60 F N 0.938 120.882 119.950 -0.011 0.000 2.458 60 F HA 0.249 4.778 4.527 0.003 0.000 0.330 60 F C 0.293 176.033 175.800 -0.101 0.000 1.082 60 F CA -1.184 56.765 58.000 -0.085 0.000 0.995 60 F CB 1.415 40.397 39.000 -0.030 0.000 1.170 60 F HN -0.297 nan 8.300 nan 0.000 0.478 61 V N 0.829 120.704 119.914 -0.064 0.000 3.074 61 V HA 0.650 4.772 4.120 0.003 0.000 0.314 61 V C -0.519 175.544 176.094 -0.052 0.000 1.117 61 V CA -1.145 61.095 62.300 -0.099 0.000 1.014 61 V CB 1.997 33.629 31.823 -0.318 0.000 1.057 61 V HN 0.597 nan 8.190 nan 0.000 0.438 62 I N 2.072 122.654 120.570 0.018 0.000 2.428 62 I HA 0.759 4.930 4.170 0.003 0.000 0.296 62 I C 0.510 176.704 176.117 0.127 0.000 0.985 62 I CA -0.296 61.047 61.300 0.071 0.000 1.260 62 I CB 1.641 39.696 38.000 0.091 0.000 1.389 62 I HN 0.997 nan 8.210 nan 0.000 0.484 63 A N 4.391 127.299 122.820 0.146 0.000 2.380 63 A HA 0.901 5.223 4.320 0.003 0.000 0.315 63 A C -0.355 177.354 177.584 0.209 0.000 1.101 63 A CA -0.523 51.663 52.037 0.248 0.000 0.771 63 A CB 1.432 20.577 19.000 0.242 0.000 1.287 63 A HN 0.787 nan 8.150 nan 0.000 0.436 64 A N 0.652 123.617 122.820 0.243 0.000 2.239 64 A HA 0.733 5.054 4.320 0.003 0.000 0.303 64 A C -0.156 177.493 177.584 0.108 0.000 1.114 64 A CA -0.436 51.705 52.037 0.173 0.000 0.871 64 A CB 0.551 19.665 19.000 0.189 0.000 1.201 64 A HN 0.823 nan 8.150 nan 0.000 0.506 65 Q N -0.081 119.758 119.800 0.065 0.000 2.347 65 Q HA 0.371 4.713 4.340 0.003 0.000 0.271 65 Q C -0.676 175.301 176.000 -0.040 0.000 1.064 65 Q CA -0.958 54.851 55.803 0.010 0.000 0.800 65 Q CB 1.712 30.454 28.738 0.006 0.000 1.304 65 Q HN 0.759 nan 8.270 nan 0.000 0.438 66 N N -0.982 117.673 118.700 -0.075 0.000 2.929 66 N HA -0.204 4.538 4.740 0.003 0.000 0.234 66 N C -0.370 175.061 175.510 -0.132 0.000 0.908 66 N CA 1.286 54.267 53.050 -0.114 0.000 0.993 66 N CB -1.122 37.275 38.487 -0.152 0.000 1.075 66 N HN 0.749 nan 8.380 nan 0.000 0.603 67 A N 0.483 123.226 122.820 -0.128 0.000 2.546 67 A HA 0.480 4.801 4.320 0.003 0.000 0.243 67 A C 1.423 178.911 177.584 -0.160 0.000 1.063 67 A CA 1.154 53.104 52.037 -0.145 0.000 0.757 67 A CB 0.147 19.067 19.000 -0.133 0.000 0.991 67 A HN 0.456 nan 8.150 nan 0.000 0.503 68 G N 1.403 110.121 108.800 -0.137 0.000 3.443 68 G HA2 0.084 4.046 3.960 0.003 0.000 0.252 68 G HA3 0.084 4.046 3.960 0.003 0.000 0.252 68 G C 0.298 175.140 174.900 -0.097 0.000 1.015 68 G CA -0.089 44.940 45.100 -0.118 0.000 0.891 68 G HN 0.739 nan 8.290 nan 0.000 0.510 69 N N 1.038 119.681 118.700 -0.094 0.000 2.421 69 N HA 0.423 5.164 4.740 0.003 0.000 0.285 69 N C 1.400 176.879 175.510 -0.052 0.000 1.027 69 N CA 0.214 53.222 53.050 -0.070 0.000 0.918 69 N CB 2.002 40.444 38.487 -0.075 0.000 1.152 69 N HN -0.068 nan 8.380 nan 0.000 0.485 70 A N 3.574 126.374 122.820 -0.033 0.000 1.940 70 A HA -0.170 4.152 4.320 0.003 0.000 0.219 70 A C 1.450 179.040 177.584 0.010 0.000 1.176 70 A CA 1.505 53.536 52.037 -0.009 0.000 0.631 70 A CB -0.236 18.762 19.000 -0.003 0.000 0.814 70 A HN 0.780 nan 8.150 nan 0.000 0.446 71 D N 0.237 120.637 120.400 0.000 0.000 2.117 71 D HA 0.102 4.744 4.640 0.003 0.000 0.198 71 D C 1.435 177.747 176.300 0.020 0.000 0.982 71 D CA 1.128 55.134 54.000 0.011 0.000 0.828 71 D CB -0.589 40.209 40.800 -0.003 0.000 0.967 71 D HN 0.475 nan 8.370 nan 0.000 0.464 81 A N -0.047 122.877 122.820 0.173 0.000 1.902 81 A HA -0.201 4.121 4.320 0.003 0.000 0.217 81 A C 2.319 179.990 177.584 0.144 0.000 1.181 81 A CA 2.496 54.621 52.037 0.146 0.000 0.623 81 A CB -0.552 18.501 19.000 0.088 0.000 0.818 81 A HN 0.381 nan 8.150 nan 0.000 0.443 82 S N -0.611 115.169 115.700 0.134 0.000 2.382 82 S HA -0.080 4.391 4.470 0.003 0.000 0.228 82 S C 1.943 176.662 174.600 0.198 0.000 1.027 82 S CA 1.329 59.610 58.200 0.136 0.000 0.991 82 S CB -0.489 62.770 63.200 0.098 0.000 0.823 82 S HN 0.481 nan 8.310 nan 0.000 0.469 83 L N 0.886 122.259 121.223 0.251 0.000 2.046 83 L HA -0.077 4.265 4.340 0.003 0.000 0.208 83 L C 2.860 179.910 176.870 0.301 0.000 1.077 83 L CA 1.184 56.227 54.840 0.339 0.000 0.747 83 L CB -0.409 41.924 42.059 0.457 0.000 0.896 83 L HN 0.215 nan 8.230 nan 0.000 0.432 84 K N -0.008 120.518 120.400 0.209 0.000 2.032 84 K HA -0.189 4.133 4.320 0.003 0.000 0.209 84 K C 1.726 178.355 176.600 0.049 0.000 1.048 84 K CA 1.500 57.784 56.287 -0.005 0.000 0.927 84 K CB -0.543 31.922 32.500 -0.058 0.000 0.712 84 K HN 0.268 nan 8.250 nan 0.000 0.441 85 D N 0.131 120.593 120.400 0.102 0.000 2.182 85 D HA -0.160 4.482 4.640 0.003 0.000 0.201 85 D C 1.582 177.968 176.300 0.143 0.000 0.986 85 D CA 0.715 54.776 54.000 0.101 0.000 0.847 85 D CB -0.262 40.605 40.800 0.112 0.000 0.942 85 D HN 0.098 nan 8.370 nan 0.000 0.467 86 F N 0.002 119.970 119.950 0.030 0.000 2.604 86 F HA 0.149 4.678 4.527 0.002 0.000 0.298 86 F C 1.664 177.471 175.800 0.011 0.000 1.131 86 F CA 1.218 59.232 58.000 0.023 0.000 1.457 86 F CB 0.286 39.307 39.000 0.036 0.000 1.095 86 F HN 0.089 nan 8.300 nan 0.000 0.574 87 G N 0.207 109.014 108.800 0.012 0.000 2.148 87 G HA2 -0.189 3.773 3.960 0.003 0.000 0.203 87 G HA3 -0.189 3.773 3.960 0.003 0.000 0.203 87 G C -0.300 174.604 174.900 0.007 0.000 0.993 87 G CA 0.060 45.121 45.100 -0.065 0.000 0.661 87 G HN 0.237 nan 8.290 nan 0.000 0.518 88 V N 0.749 120.730 119.914 0.111 0.000 2.383 88 V HA 0.415 4.537 4.120 0.003 0.000 0.275 88 V C 0.827 176.929 176.094 0.013 0.000 1.036 88 V CA 0.296 62.703 62.300 0.177 0.000 0.889 88 V CB 1.233 33.260 31.823 0.340 0.000 0.985 88 V HN 0.391 nan 8.190 nan 0.000 0.459 89 N N 2.529 121.263 118.700 0.056 0.000 2.171 89 N HA 0.202 4.943 4.740 0.003 0.000 0.212 89 N C -0.649 174.883 175.510 0.037 0.000 1.184 89 N CA -0.211 52.726 53.050 -0.188 0.000 0.888 89 N CB 0.592 39.070 38.487 -0.015 0.000 1.038 89 N HN 0.608 nan 8.380 nan 0.000 0.517 90 W N 0.863 122.281 121.300 0.197 0.000 2.864 90 W HA 0.673 5.335 4.660 0.004 0.000 0.343 90 W C -0.732 176.013 176.519 0.376 0.000 1.109 90 W CA -0.652 56.870 57.345 0.294 0.000 1.192 90 W CB 1.325 30.874 29.460 0.149 0.000 1.426 90 W HN -0.313 nan 8.180 nan 0.000 0.529 91 I N 1.485 122.322 120.570 0.444 0.000 2.841 91 I HA 0.507 4.679 4.170 0.003 0.000 0.298 91 I C -1.586 174.614 176.117 0.139 0.000 1.304 91 I CA -1.013 60.406 61.300 0.198 0.000 1.019 91 I CB 1.742 39.680 38.000 -0.104 0.000 1.282 91 I HN 0.068 nan 8.210 nan 0.000 0.432 92 V N 7.165 127.135 119.914 0.094 0.000 2.435 92 V HA 0.580 4.701 4.120 0.003 0.000 0.290 92 V C -0.299 175.806 176.094 0.020 0.000 1.030 92 V CA -0.400 61.945 62.300 0.074 0.000 0.881 92 V CB 1.539 33.405 31.823 0.071 0.000 0.983 92 V HN 0.466 nan 8.190 nan 0.000 0.445 93 L N 2.803 124.037 121.223 0.018 0.000 2.393 93 L HA 0.775 5.117 4.340 0.003 0.000 0.260 93 L C 0.987 177.868 176.870 0.018 0.000 1.002 93 L CA -0.354 54.479 54.840 -0.011 0.000 0.818 93 L CB 2.112 44.138 42.059 -0.055 0.000 1.369 93 L HN 0.813 nan 8.230 nan 0.000 0.412 94 G N -0.241 108.565 108.800 0.010 0.000 2.148 94 G HA2 -0.266 3.696 3.960 0.003 0.000 0.254 94 G HA3 -0.266 3.696 3.960 0.003 0.000 0.254 94 G C 0.347 175.273 174.900 0.045 0.000 0.981 94 G CA 0.260 45.369 45.100 0.016 0.000 0.670 94 G HN 0.792 nan 8.290 nan 0.000 0.528 95 H N 1.215 120.271 119.070 -0.024 0.000 2.948 95 H HA 0.214 4.771 4.556 0.002 0.000 0.351 95 H C 2.231 177.557 175.328 -0.003 0.000 1.079 95 H CA 1.189 57.229 56.048 -0.014 0.000 1.407 95 H CB 0.886 30.637 29.762 -0.019 0.000 1.373 95 H HN 0.415 nan 8.280 nan 0.000 0.605 96 S N 3.144 118.635 115.700 -0.348 0.000 2.378 96 S HA -0.286 4.185 4.470 0.003 0.000 0.229 96 S C 1.726 176.307 174.600 -0.032 0.000 1.052 96 S CA 1.583 59.741 58.200 -0.071 0.000 1.084 96 S CB -0.325 62.863 63.200 -0.020 0.000 0.950 96 S HN 0.855 nan 8.310 nan 0.000 0.440 97 E N 1.974 122.091 120.200 -0.137 0.000 2.268 97 E HA -0.156 4.196 4.350 0.003 0.000 0.195 97 E C 1.887 178.274 176.600 -0.354 0.000 0.995 97 E CA 0.650 56.611 56.400 -0.732 0.000 0.836 97 E CB -0.456 28.993 29.700 -0.420 0.000 0.763 97 E HN 0.389 nan 8.360 nan 0.000 0.491 98 R N 1.004 121.483 120.500 -0.036 0.000 2.096 98 R HA -0.006 4.336 4.340 0.003 0.000 0.235 98 R C 2.433 178.755 176.300 0.037 0.000 1.127 98 R CA 1.423 57.566 56.100 0.070 0.000 0.968 98 R CB -0.546 29.755 30.300 0.002 0.000 0.861 98 R HN 0.336 nan 8.270 nan 0.000 0.440 99 R N -0.385 120.107 120.500 -0.013 0.000 2.066 99 R HA 0.001 4.343 4.340 0.003 0.000 0.224 99 R C 2.271 178.626 176.300 0.091 0.000 1.122 99 R CA 1.247 57.373 56.100 0.044 0.000 0.974 99 R CB -0.290 30.054 30.300 0.075 0.000 0.871 99 R HN 0.436 nan 8.270 nan 0.000 0.435 100 W N -0.453 120.898 121.300 0.084 0.000 2.770 100 W HA 0.031 4.692 4.660 0.003 0.000 0.256 100 W C 0.884 177.448 176.519 0.076 0.000 1.291 100 W CA 0.169 57.552 57.345 0.064 0.000 1.396 100 W CB -0.288 29.202 29.460 0.051 0.000 1.114 100 W HN 0.048 nan 8.180 nan 0.000 0.637 101 Y N 0.005 120.000 120.300 -0.508 0.000 2.569 101 Y HA 0.103 4.654 4.550 0.003 0.000 0.278 101 Y C 2.056 177.702 175.900 -0.423 0.000 1.130 101 Y CA 1.037 58.793 58.100 -0.573 0.000 1.280 101 Y CB -0.897 36.844 38.460 -1.198 0.000 1.379 101 Y HN -0.255 nan 8.280 nan 0.000 0.508 102 Y N 0.549 120.780 120.300 -0.116 0.000 2.546 102 Y HA 0.223 4.775 4.550 0.003 0.000 0.287 102 Y C 1.820 177.650 175.900 -0.116 0.000 1.158 102 Y CA 0.806 58.847 58.100 -0.100 0.000 1.307 102 Y CB -0.106 38.336 38.460 -0.030 0.000 1.036 102 Y HN 0.340 nan 8.280 nan 0.000 0.532 103 G N 0.786 109.592 108.800 0.010 0.000 2.160 103 G HA2 -0.283 3.679 3.960 0.003 0.000 0.244 103 G HA3 -0.283 3.679 3.960 0.003 0.000 0.244 103 G C -0.282 174.631 174.900 0.021 0.000 1.022 103 G CA -0.180 44.920 45.100 0.001 0.000 0.741 103 G HN 0.435 nan 8.290 nan 0.000 0.508 104 E N 1.902 122.124 120.200 0.036 0.000 2.104 104 E HA 0.335 4.686 4.350 0.003 0.000 0.278 104 E C 1.305 177.914 176.600 0.015 0.000 1.127 104 E CA 0.422 56.831 56.400 0.016 0.000 0.897 104 E CB 0.467 30.170 29.700 0.005 0.000 1.043 104 E HN 0.537 nan 8.360 nan 0.000 0.410 105 T N 0.872 115.432 114.554 0.009 0.000 2.766 105 T HA 0.055 4.407 4.350 0.003 0.000 0.295 105 T C 1.195 175.898 174.700 0.006 0.000 1.024 105 T CA -0.760 61.347 62.100 0.011 0.000 1.018 105 T CB 0.692 69.564 68.868 0.007 0.000 1.002 105 T HN 0.229 nan 8.240 nan 0.000 0.532 106 N N 0.857 119.561 118.700 0.007 0.000 2.137 106 N HA -0.128 4.613 4.740 0.003 0.000 0.190 106 N C 1.671 177.180 175.510 -0.003 0.000 1.017 106 N CA 1.467 54.518 53.050 0.001 0.000 0.859 106 N CB -0.475 38.013 38.487 0.001 0.000 1.002 106 N HN 0.687 nan 8.380 nan 0.000 0.428 107 E N 0.408 120.608 120.200 0.000 0.000 2.112 107 E HA 0.095 4.447 4.350 0.003 0.000 0.190 107 E C 2.099 178.693 176.600 -0.010 0.000 0.979 107 E CA 0.252 56.652 56.400 -0.001 0.000 0.814 107 E CB -0.144 29.558 29.700 0.003 0.000 0.762 107 E HN 0.364 nan 8.360 nan 0.000 0.460 108 I N -0.058 120.505 120.570 -0.012 0.000 2.252 108 I HA -0.242 3.930 4.170 0.003 0.000 0.245 108 I C 1.985 178.084 176.117 -0.030 0.000 1.102 108 I CA 0.678 61.966 61.300 -0.020 0.000 1.385 108 I CB -0.167 37.823 38.000 -0.018 0.000 1.064 108 I HN 0.001 nan 8.210 nan 0.000 0.414 109 V N 1.117 121.016 119.914 -0.026 0.000 2.287 109 V HA -0.330 3.791 4.120 0.003 0.000 0.248 109 V C 2.734 178.802 176.094 -0.045 0.000 1.053 109 V CA 2.109 64.388 62.300 -0.035 0.000 1.027 109 V CB -1.100 30.708 31.823 -0.025 0.000 0.646 109 V HN 0.509 nan 8.190 nan 0.000 0.447 110 A N -0.173 122.626 122.820 -0.034 0.000 1.908 110 A HA -0.269 4.053 4.320 0.003 0.000 0.218 110 A C 1.987 179.545 177.584 -0.043 0.000 1.181 110 A CA 2.137 54.152 52.037 -0.037 0.000 0.627 110 A CB -0.647 18.345 19.000 -0.013 0.000 0.818 110 A HN 0.550 nan 8.150 nan 0.000 0.445 111 D N -0.320 120.059 120.400 -0.036 0.000 2.144 111 D HA -0.092 4.550 4.640 0.003 0.000 0.200 111 D C 1.953 178.219 176.300 -0.057 0.000 0.978 111 D CA 1.206 55.183 54.000 -0.038 0.000 0.833 111 D CB -0.228 40.554 40.800 -0.030 0.000 0.961 111 D HN 0.493 nan 8.370 nan 0.000 0.470 112 K N 0.353 120.712 120.400 -0.068 0.000 2.057 112 K HA -0.068 4.254 4.320 0.003 0.000 0.207 112 K C 2.177 178.711 176.600 -0.110 0.000 1.049 112 K CA 0.600 56.832 56.287 -0.093 0.000 0.931 112 K CB -0.133 32.308 32.500 -0.097 0.000 0.714 112 K HN 0.005 nan 8.250 nan 0.000 0.440 113 V N 1.528 121.380 119.914 -0.103 0.000 2.332 113 V HA -0.282 3.839 4.120 0.003 0.000 0.248 113 V C 2.395 178.418 176.094 -0.118 0.000 1.055 113 V CA 2.115 64.341 62.300 -0.123 0.000 1.038 113 V CB -0.710 31.033 31.823 -0.133 0.000 0.651 113 V HN 0.370 nan 8.190 nan 0.000 0.450 114 A N -0.112 122.653 122.820 -0.091 0.000 1.902 114 A HA -0.093 4.229 4.320 0.003 0.000 0.217 114 A C 2.430 179.981 177.584 -0.055 0.000 1.181 114 A CA 2.037 54.032 52.037 -0.069 0.000 0.623 114 A CB -0.794 18.180 19.000 -0.043 0.000 0.818 114 A HN 0.572 nan 8.150 nan 0.000 0.443 115 A N -0.127 122.657 122.820 -0.060 0.000 1.902 115 A HA 0.147 4.468 4.320 0.003 0.000 0.217 115 A C 2.500 180.052 177.584 -0.054 0.000 1.181 115 A CA 2.146 54.153 52.037 -0.051 0.000 0.623 115 A CB -0.989 17.972 19.000 -0.065 0.000 0.818 115 A HN 1.033 nan 8.150 nan 0.000 0.443 116 A N -0.608 122.144 122.820 -0.113 0.000 1.873 116 A HA 0.011 4.333 4.320 0.003 0.000 0.215 116 A C 2.223 179.834 177.584 0.045 0.000 1.186 116 A CA 1.747 53.691 52.037 -0.155 0.000 0.616 116 A CB -0.960 17.850 19.000 -0.316 0.000 0.823 116 A HN 0.396 nan 8.150 nan 0.000 0.442 117 V N -0.022 119.883 119.914 -0.015 0.000 2.343 117 V HA -0.256 3.866 4.120 0.003 0.000 0.247 117 V C 3.032 179.142 176.094 0.026 0.000 1.051 117 V CA 1.893 64.190 62.300 -0.005 0.000 1.036 117 V CB -1.215 30.564 31.823 -0.074 0.000 0.654 117 V HN 0.612 nan 8.190 nan 0.000 0.451 118 A N -0.420 122.412 122.820 0.020 0.000 1.972 118 A HA -0.176 4.146 4.320 0.003 0.000 0.219 118 A C 2.293 179.913 177.584 0.060 0.000 1.169 118 A CA 2.075 54.129 52.037 0.027 0.000 0.635 118 A CB -0.470 18.540 19.000 0.015 0.000 0.810 118 A HN 0.533 nan 8.150 nan 0.000 0.446 119 S N -1.548 114.225 115.700 0.122 0.000 2.593 119 S HA 0.371 4.843 4.470 0.003 0.000 0.217 119 S C 1.248 175.942 174.600 0.155 0.000 0.966 119 S CA 0.704 59.014 58.200 0.184 0.000 0.914 119 S CB 0.087 63.474 63.200 0.312 0.000 0.776 119 S HN 1.637 nan 8.310 nan 0.000 0.523 120 G N 0.996 109.859 108.800 0.104 0.000 2.130 120 G HA2 -0.228 3.733 3.960 0.003 0.000 0.216 120 G HA3 -0.228 3.733 3.960 0.003 0.000 0.216 120 G C -0.124 174.708 174.900 -0.115 0.000 0.999 120 G CA -0.576 44.510 45.100 -0.024 0.000 0.686 120 G HN 0.389 nan 8.290 nan 0.000 0.515 121 F N 0.494 120.384 119.950 -0.100 0.000 2.371 121 F HA 0.718 5.246 4.527 0.002 0.000 0.329 121 F C 1.167 176.796 175.800 -0.287 0.000 1.107 121 F CA -0.776 57.131 58.000 -0.155 0.000 1.137 121 F CB 0.835 39.772 39.000 -0.106 0.000 1.214 121 F HN -0.074 nan 8.300 nan 0.000 0.536 122 M N 2.701 122.088 119.600 -0.356 0.000 2.185 122 M HA 0.315 4.797 4.480 0.003 0.000 0.357 122 M C -0.788 175.278 176.300 -0.390 0.000 1.260 122 M CA -0.367 54.521 55.300 -0.687 0.000 1.124 122 M CB 0.936 32.410 32.600 -1.877 0.000 1.600 122 M HN 0.150 nan 8.290 nan 0.000 0.467 123 V N 5.293 125.052 119.914 -0.259 0.000 2.540 123 V HA 0.489 4.611 4.120 0.003 0.000 0.302 123 V C -0.091 175.981 176.094 -0.038 0.000 1.035 123 V CA -0.658 61.583 62.300 -0.099 0.000 0.873 123 V CB 2.166 33.916 31.823 -0.122 0.000 0.992 123 V HN 0.689 nan 8.190 nan 0.000 0.428 124 I N 4.396 125.012 120.570 0.076 0.000 2.306 124 I HA 0.592 4.763 4.170 0.003 0.000 0.288 124 I C 0.512 176.663 176.117 0.057 0.000 1.036 124 I CA -0.178 61.189 61.300 0.111 0.000 1.221 124 I CB 1.303 39.426 38.000 0.205 0.000 1.385 124 I HN 0.693 nan 8.210 nan 0.000 0.472 125 A N 6.324 129.155 122.820 0.018 0.000 2.276 125 A HA 0.595 4.917 4.320 0.003 0.000 0.316 125 A C -0.449 177.149 177.584 0.024 0.000 1.229 125 A CA -0.390 51.644 52.037 -0.004 0.000 0.851 125 A CB 0.517 19.481 19.000 -0.060 0.000 1.165 125 A HN 0.770 nan 8.150 nan 0.000 0.513 126 C N 3.057 122.374 119.300 0.028 0.000 2.358 126 C HA 0.786 5.248 4.460 0.003 0.000 0.342 126 C C 0.356 175.349 174.990 0.005 0.000 1.234 126 C CA -0.417 58.614 59.018 0.022 0.000 1.969 126 C CB -0.533 27.219 27.740 0.021 0.000 2.346 126 C HN 0.780 nan 8.230 nan 0.000 0.525 127 I N 0.214 120.792 120.570 0.014 0.000 3.095 127 I HA 1.023 5.195 4.170 0.003 0.000 0.310 127 I C -0.236 175.912 176.117 0.051 0.000 1.196 127 I CA -0.516 60.807 61.300 0.037 0.000 0.985 127 I CB 2.258 40.291 38.000 0.055 0.000 1.250 127 I HN 0.873 nan 8.210 nan 0.000 0.446 128 G N 2.072 110.927 108.800 0.091 0.000 2.352 128 G HA2 0.327 4.289 3.960 0.003 0.000 0.305 128 G HA3 0.327 4.289 3.960 0.003 0.000 0.305 128 G C -1.968 173.012 174.900 0.134 0.000 1.537 128 G CA -0.619 44.543 45.100 0.102 0.000 0.959 128 G HN 1.033 nan 8.290 nan 0.000 0.668 129 E N 0.004 120.349 120.200 0.242 0.000 2.222 129 E HA 0.701 5.053 4.350 0.003 0.000 0.267 129 E C 0.490 177.236 176.600 0.243 0.000 0.963 129 E CA -0.100 56.430 56.400 0.217 0.000 0.837 129 E CB 1.485 31.307 29.700 0.202 0.000 1.183 129 E HN 0.889 nan 8.360 nan 0.000 0.403 130 T N -0.346 114.304 114.554 0.160 0.000 2.788 130 T HA 0.132 4.483 4.350 0.003 0.000 0.280 130 T C 1.303 176.116 174.700 0.189 0.000 0.984 130 T CA -0.590 61.592 62.100 0.136 0.000 0.972 130 T CB 0.667 69.569 68.868 0.056 0.000 1.039 130 T HN 0.417 nan 8.240 nan 0.000 0.530 131 L N 0.584 121.912 121.223 0.175 0.000 2.012 131 L HA -0.094 4.248 4.340 0.003 0.000 0.210 131 L C 2.850 179.760 176.870 0.066 0.000 1.073 131 L CA 1.961 56.905 54.840 0.173 0.000 0.748 131 L CB -1.198 40.938 42.059 0.128 0.000 0.891 131 L HN 0.906 nan 8.230 nan 0.000 0.431 132 Q N 0.003 119.825 119.800 0.037 0.000 2.096 132 Q HA -0.259 4.082 4.340 0.003 0.000 0.204 132 Q C 1.992 177.996 176.000 0.006 0.000 0.982 132 Q CA 2.274 58.085 55.803 0.013 0.000 0.850 132 Q CB -0.171 28.570 28.738 0.006 0.000 0.901 132 Q HN 0.723 nan 8.270 nan 0.000 0.422 133 E N 0.010 120.223 120.200 0.021 0.000 2.047 133 E HA -0.210 4.141 4.350 0.003 0.000 0.191 133 E C 2.155 178.740 176.600 -0.025 0.000 0.987 133 E CA 1.329 57.736 56.400 0.012 0.000 0.799 133 E CB -0.163 29.561 29.700 0.040 0.000 0.752 133 E HN 0.220 nan 8.360 nan 0.000 0.449 134 R N 1.690 122.159 120.500 -0.053 0.000 2.073 134 R HA -0.157 4.185 4.340 0.003 0.000 0.234 134 R C 1.712 177.917 176.300 -0.159 0.000 1.134 134 R CA 1.828 57.815 56.100 -0.188 0.000 0.952 134 R CB -0.168 29.858 30.300 -0.456 0.000 0.850 134 R HN 0.115 nan 8.270 nan 0.000 0.433 135 E N -0.137 120.002 120.200 -0.101 0.000 2.347 135 E HA -0.059 4.292 4.350 0.003 0.000 0.196 135 E C 1.020 177.588 176.600 -0.054 0.000 1.008 135 E CA 1.115 57.469 56.400 -0.077 0.000 0.852 135 E CB 0.180 29.856 29.700 -0.041 0.000 0.783 135 E HN 0.551 nan 8.360 nan 0.000 0.505 136 S N -0.873 114.802 115.700 -0.043 0.000 2.634 136 S HA 0.231 4.703 4.470 0.003 0.000 0.221 136 S C 1.368 175.947 174.600 -0.034 0.000 0.952 136 S CA 0.132 58.314 58.200 -0.030 0.000 0.930 136 S CB 0.565 63.755 63.200 -0.017 0.000 0.780 136 S HN 0.283 nan 8.310 nan 0.000 0.498 137 G N 1.969 110.738 108.800 -0.052 0.000 2.147 137 G HA2 -0.273 3.689 3.960 0.003 0.000 0.244 137 G HA3 -0.273 3.689 3.960 0.003 0.000 0.244 137 G C 0.512 175.389 174.900 -0.039 0.000 1.005 137 G CA 0.178 45.247 45.100 -0.051 0.000 0.713 137 G HN 0.572 nan 8.290 nan 0.000 0.515 138 R N -0.402 120.078 120.500 -0.034 0.000 2.507 138 R HA 0.215 4.557 4.340 0.003 0.000 0.298 138 R C 2.093 178.387 176.300 -0.011 0.000 0.999 138 R CA 0.489 56.579 56.100 -0.016 0.000 1.082 138 R CB 0.021 30.318 30.300 -0.005 0.000 1.246 138 R HN 0.307 nan 8.270 nan 0.000 0.553 139 T N 1.318 115.855 114.554 -0.027 0.000 2.635 139 T HA -0.239 4.113 4.350 0.003 0.000 0.267 139 T C 2.035 176.738 174.700 0.005 0.000 1.040 139 T CA 1.947 64.043 62.100 -0.006 0.000 1.156 139 T CB -0.073 68.770 68.868 -0.042 0.000 0.863 139 T HN 0.413 nan 8.240 nan 0.000 0.430 140 A N 0.648 123.460 122.820 -0.013 0.000 1.873 140 A HA -0.022 4.300 4.320 0.003 0.000 0.215 140 A C 2.580 180.154 177.584 -0.016 0.000 1.186 140 A CA 1.547 53.575 52.037 -0.015 0.000 0.616 140 A CB -1.205 17.790 19.000 -0.008 0.000 0.823 140 A HN 0.341 nan 8.150 nan 0.000 0.442 141 V N -0.215 119.695 119.914 -0.007 0.000 2.392 141 V HA -0.199 3.922 4.120 0.003 0.000 0.249 141 V C 2.385 178.471 176.094 -0.013 0.000 1.059 141 V CA 2.464 64.761 62.300 -0.006 0.000 1.051 141 V CB -0.391 31.435 31.823 0.004 0.000 0.658 141 V HN 0.317 nan 8.190 nan 0.000 0.455 142 V N -0.459 119.455 119.914 0.000 0.000 2.270 142 V HA -0.177 3.944 4.120 0.003 0.000 0.245 142 V C 2.490 178.582 176.094 -0.004 0.000 1.043 142 V CA 2.116 64.422 62.300 0.011 0.000 1.014 142 V CB -0.371 31.476 31.823 0.040 0.000 0.645 142 V HN 0.432 nan 8.190 nan 0.000 0.447 143 V N -0.088 119.830 119.914 0.007 0.000 2.343 143 V HA -0.248 3.874 4.120 0.003 0.000 0.247 143 V C 2.262 178.275 176.094 -0.135 0.000 1.051 143 V CA 1.962 64.256 62.300 -0.010 0.000 1.036 143 V CB -0.508 31.330 31.823 0.024 0.000 0.654 143 V HN 0.446 nan 8.190 nan 0.000 0.451 144 L N -0.651 120.464 121.223 -0.180 0.000 2.217 144 L HA -0.107 4.235 4.340 0.003 0.000 0.211 144 L C 2.514 179.168 176.870 -0.359 0.000 1.107 144 L CA 1.457 56.068 54.840 -0.382 0.000 0.783 144 L CB -0.843 41.054 42.059 -0.269 0.000 0.919 144 L HN 0.351 nan 8.230 nan 0.000 0.442 145 T N -0.891 113.564 114.554 -0.165 0.000 2.857 145 T HA -0.163 4.188 4.350 0.003 0.000 0.266 145 T C 1.903 176.538 174.700 -0.108 0.000 1.048 145 T CA 1.080 63.120 62.100 -0.100 0.000 1.139 145 T CB -0.052 68.795 68.868 -0.036 0.000 0.874 145 T HN 0.368 nan 8.240 nan 0.000 0.455 146 Q N 0.289 120.026 119.800 -0.104 0.000 2.050 146 Q HA 0.037 4.378 4.340 0.003 0.000 0.202 146 Q C 2.316 178.247 176.000 -0.116 0.000 0.980 146 Q CA 1.198 56.955 55.803 -0.076 0.000 0.840 146 Q CB -0.258 28.458 28.738 -0.038 0.000 0.898 146 Q HN 0.464 nan 8.270 nan 0.000 0.424 147 I N 0.234 120.668 120.570 -0.227 0.000 2.439 147 I HA -0.195 3.976 4.170 0.003 0.000 0.251 147 I C 2.062 178.009 176.117 -0.284 0.000 1.139 147 I CA 0.674 61.816 61.300 -0.264 0.000 1.438 147 I CB -0.059 37.711 38.000 -0.382 0.000 1.085 147 I HN 0.152 nan 8.210 nan 0.000 0.427 148 A N 0.731 123.314 122.820 -0.395 0.000 1.933 148 A HA -0.184 4.137 4.320 0.003 0.000 0.218 148 A C 2.462 180.106 177.584 0.100 0.000 1.175 148 A CA 1.716 53.734 52.037 -0.031 0.000 0.628 148 A CB -0.924 18.119 19.000 0.072 0.000 0.814 148 A HN 0.538 nan 8.150 nan 0.000 0.444 149 A N -0.093 122.740 122.820 0.023 0.000 1.902 149 A HA -0.080 4.242 4.320 0.003 0.000 0.217 149 A C 2.118 179.732 177.584 0.051 0.000 1.181 149 A CA 1.521 53.581 52.037 0.039 0.000 0.623 149 A CB -0.580 18.425 19.000 0.009 0.000 0.818 149 A HN 0.498 nan 8.150 nan 0.000 0.443 150 I N -0.258 120.333 120.570 0.035 0.000 2.179 150 I HA -0.279 3.893 4.170 0.003 0.000 0.242 150 I C 2.957 179.135 176.117 0.103 0.000 1.088 150 I CA 1.131 62.443 61.300 0.020 0.000 1.357 150 I CB -0.305 37.676 38.000 -0.032 0.000 1.051 150 I HN 0.348 nan 8.210 nan 0.000 0.409 151 A N 0.506 123.495 122.820 0.282 0.000 1.972 151 A HA -0.263 4.059 4.320 0.003 0.000 0.219 151 A C 2.353 180.125 177.584 0.315 0.000 1.169 151 A CA 1.831 54.171 52.037 0.504 0.000 0.635 151 A CB -0.555 18.927 19.000 0.803 0.000 0.810 151 A HN 0.388 nan 8.150 nan 0.000 0.446 152 K N -0.381 120.151 120.400 0.221 0.000 2.152 152 K HA -0.149 4.172 4.320 0.003 0.000 0.206 152 K C 1.015 177.681 176.600 0.109 0.000 1.048 152 K CA 1.420 57.798 56.287 0.152 0.000 0.933 152 K CB 0.006 32.574 32.500 0.114 0.000 0.721 152 K HN 0.198 nan 8.250 nan 0.000 0.447 153 K N 0.387 120.838 120.400 0.085 0.000 2.374 153 K HA 0.188 4.510 4.320 0.003 0.000 0.196 153 K C 0.277 176.901 176.600 0.040 0.000 1.023 153 K CA 0.161 56.475 56.287 0.046 0.000 1.103 153 K CB 0.343 32.852 32.500 0.015 0.000 0.848 153 K HN 0.183 nan 8.250 nan 0.000 0.528 154 L N 0.997 122.269 121.223 0.081 0.000 2.304 154 L HA 0.404 4.746 4.340 0.003 0.000 0.268 154 L C 0.235 177.195 176.870 0.151 0.000 1.010 154 L CA -1.014 53.871 54.840 0.076 0.000 0.813 154 L CB 1.499 43.562 42.059 0.006 0.000 1.315 154 L HN -0.071 nan 8.230 nan 0.000 0.445 155 K N -0.400 120.087 120.400 0.146 0.000 2.306 155 K HA 0.404 4.726 4.320 0.003 0.000 0.236 155 K C 0.237 176.991 176.600 0.257 0.000 1.013 155 K CA -0.929 55.457 56.287 0.165 0.000 0.857 155 K CB 2.169 34.727 32.500 0.097 0.000 1.214 155 K HN 0.388 nan 8.250 nan 0.000 0.449 156 K N 0.437 120.954 120.400 0.196 0.000 2.044 156 K HA -0.206 4.116 4.320 0.003 0.000 0.210 156 K C 1.813 178.564 176.600 0.253 0.000 1.049 156 K CA 1.990 58.398 56.287 0.202 0.000 0.927 156 K CB -0.494 32.041 32.500 0.058 0.000 0.713 156 K HN 0.711 nan 8.250 nan 0.000 0.443 157 A N 1.214 124.128 122.820 0.157 0.000 2.121 157 A HA -0.141 4.181 4.320 0.003 0.000 0.218 157 A C 1.368 179.033 177.584 0.135 0.000 1.154 157 A CA 1.661 53.773 52.037 0.124 0.000 0.679 157 A CB -0.302 18.742 19.000 0.072 0.000 0.795 157 A HN 0.388 nan 8.150 nan 0.000 0.458 158 D N -1.083 119.407 120.400 0.150 0.000 2.219 158 D HA -0.139 4.503 4.640 0.003 0.000 0.205 158 D C 1.227 177.526 176.300 -0.003 0.000 0.970 158 D CA 0.740 54.761 54.000 0.035 0.000 0.851 158 D CB -0.330 40.445 40.800 -0.041 0.000 0.943 158 D HN 0.745 nan 8.370 nan 0.000 0.488 159 W N 1.685 122.994 121.300 0.014 0.000 2.525 159 W HA 0.050 4.710 4.660 0.000 0.000 0.259 159 W C 2.343 178.866 176.519 0.007 0.000 1.253 159 W CA 0.665 58.022 57.345 0.019 0.000 1.262 159 W CB -0.408 29.072 29.460 0.034 0.000 1.122 159 W HN -0.065 nan 8.180 nan 0.000 0.607 160 A N 0.147 123.064 122.820 0.162 0.000 2.070 160 A HA -0.141 4.181 4.320 0.003 0.000 0.220 160 A C 1.800 179.389 177.584 0.008 0.000 1.159 160 A CA 1.260 53.348 52.037 0.085 0.000 0.656 160 A CB -0.250 18.784 19.000 0.058 0.000 0.800 160 A HN 0.016 nan 8.150 nan 0.000 0.453 161 K N -0.538 119.834 120.400 -0.045 0.000 2.399 161 K HA 0.352 4.674 4.320 0.003 0.000 0.204 161 K C -0.508 175.982 176.600 -0.183 0.000 1.023 161 K CA 0.077 56.281 56.287 -0.138 0.000 1.127 161 K CB 0.422 32.841 32.500 -0.135 0.000 0.856 161 K HN 0.239 nan 8.250 nan 0.000 0.514 162 V N 1.267 121.101 119.914 -0.134 0.000 2.555 162 V HA 0.433 4.554 4.120 0.003 0.000 0.302 162 V C -0.332 175.743 176.094 -0.033 0.000 1.038 162 V CA -0.944 61.251 62.300 -0.175 0.000 0.887 162 V CB 2.415 33.982 31.823 -0.426 0.000 0.991 162 V HN -0.203 nan 8.190 nan 0.000 0.434 163 V N 5.147 125.052 119.914 -0.014 0.000 2.789 163 V HA 0.549 4.671 4.120 0.003 0.000 0.311 163 V C -0.719 175.421 176.094 0.077 0.000 1.073 163 V CA -0.619 61.732 62.300 0.085 0.000 0.921 163 V CB 2.231 34.143 31.823 0.148 0.000 1.009 163 V HN 0.574 nan 8.190 nan 0.000 0.426 164 I N 3.137 123.773 120.570 0.109 0.000 2.412 164 I HA 0.699 4.871 4.170 0.003 0.000 0.296 164 I C 0.326 176.495 176.117 0.086 0.000 0.987 164 I CA -0.413 60.940 61.300 0.089 0.000 1.180 164 I CB 1.714 39.780 38.000 0.110 0.000 1.340 164 I HN 0.746 nan 8.210 nan 0.000 0.455 165 A N 6.594 129.461 122.820 0.078 0.000 2.304 165 A HA 0.437 4.759 4.320 0.003 0.000 0.314 165 A C -1.197 176.427 177.584 0.066 0.000 1.187 165 A CA -0.493 51.592 52.037 0.080 0.000 0.810 165 A CB 0.533 19.586 19.000 0.089 0.000 1.183 165 A HN 0.566 nan 8.150 nan 0.000 0.487 166 Y N 2.626 122.884 120.300 -0.070 0.000 2.425 166 Y HA 0.408 4.959 4.550 0.003 0.000 0.347 166 Y C -0.096 175.767 175.900 -0.062 0.000 0.976 166 Y CA -0.529 57.537 58.100 -0.057 0.000 1.190 166 Y CB 0.663 39.067 38.460 -0.094 0.000 1.136 166 Y HN 0.682 nan 8.280 nan 0.000 0.517 167 E N 8.649 128.452 120.200 -0.661 0.000 2.092 167 E HA 0.236 4.587 4.350 0.003 0.000 0.271 167 E C -2.673 173.396 176.600 -0.885 0.000 0.919 167 E CA -2.426 53.553 56.400 -0.700 0.000 0.760 167 E CB 0.930 30.372 29.700 -0.430 0.000 1.106 167 E HN 0.458 nan 8.360 nan 0.000 0.408 168 P HA -0.012 nan 4.420 nan 0.000 0.263 168 P C 0.849 177.779 177.300 -0.616 0.000 1.601 168 P CA -0.023 62.652 63.100 -0.709 0.000 1.161 168 P CB 0.560 31.758 31.700 -0.837 0.000 1.730 169 V N 3.352 123.105 119.914 -0.269 0.000 2.594 169 V HA -0.183 3.939 4.120 0.003 0.000 0.253 169 V C 2.195 178.215 176.094 -0.124 0.000 1.069 169 V CA 1.550 63.754 62.300 -0.161 0.000 1.082 169 V CB -1.428 30.377 31.823 -0.030 0.000 0.680 169 V HN 0.607 nan 8.190 nan 0.000 0.469 170 W N 0.677 121.950 121.300 -0.045 0.000 2.662 170 W HA 0.089 4.750 4.660 0.002 0.000 0.249 170 W C 1.470 177.981 176.519 -0.012 0.000 1.251 170 W CA 0.801 58.134 57.345 -0.020 0.000 1.277 170 W CB -0.736 28.735 29.460 0.020 0.000 1.140 170 W HN 0.348 nan 8.180 nan 0.000 0.645 171 A N 0.606 123.196 122.820 -0.382 0.000 2.419 171 A HA 0.256 4.577 4.320 0.003 0.000 0.233 171 A C 0.573 178.037 177.584 -0.201 0.000 1.217 171 A CA -0.144 51.674 52.037 -0.365 0.000 0.944 171 A CB -0.120 18.468 19.000 -0.687 0.000 1.025 171 A HN 0.071 nan 8.150 nan 0.000 0.524 172 I N 0.626 121.089 120.570 -0.178 0.000 2.297 172 I HA 0.487 4.659 4.170 0.003 0.000 0.291 172 I C 1.314 177.371 176.117 -0.099 0.000 1.033 172 I CA 0.662 61.889 61.300 -0.123 0.000 1.253 172 I CB -0.500 37.434 38.000 -0.110 0.000 1.396 172 I HN 0.426 nan 8.210 nan 0.000 0.476 173 G N 4.844 113.600 108.800 -0.073 0.000 2.176 173 G HA2 -0.318 3.643 3.960 0.003 0.000 0.253 173 G HA3 -0.318 3.643 3.960 0.003 0.000 0.253 173 G C 0.749 175.616 174.900 -0.053 0.000 0.979 173 G CA 0.716 45.776 45.100 -0.066 0.000 0.641 173 G HN 0.685 nan 8.290 nan 0.000 0.530 174 T N -3.338 111.193 114.554 -0.037 0.000 3.023 174 T HA 0.462 4.813 4.350 0.003 0.000 0.249 174 T C 2.388 177.095 174.700 0.012 0.000 1.050 174 T CA 1.736 63.831 62.100 -0.007 0.000 1.088 174 T CB 0.567 69.452 68.868 0.029 0.000 0.946 174 T HN 2.128 nan 8.240 nan 0.000 0.480 175 G N 1.606 110.410 108.800 0.007 0.000 2.176 175 G HA2 -0.177 3.785 3.960 0.003 0.000 0.232 175 G HA3 -0.177 3.785 3.960 0.003 0.000 0.232 175 G C -0.027 174.897 174.900 0.041 0.000 0.986 175 G CA -0.159 44.952 45.100 0.018 0.000 0.643 175 G HN 0.584 nan 8.290 nan 0.000 0.522 176 K N 0.425 120.862 120.400 0.061 0.000 2.154 176 K HA 0.683 5.004 4.320 0.003 0.000 0.264 176 K C 0.180 176.815 176.600 0.060 0.000 1.008 176 K CA -0.511 55.849 56.287 0.122 0.000 0.937 176 K CB 2.058 34.720 32.500 0.270 0.000 1.002 176 K HN 0.283 nan 8.250 nan 0.000 0.469 177 V N 1.199 121.179 119.914 0.110 0.000 2.487 177 V HA 0.427 4.549 4.120 0.003 0.000 0.298 177 V C -0.047 176.123 176.094 0.127 0.000 1.028 177 V CA -1.344 60.995 62.300 0.065 0.000 0.860 177 V CB 1.593 33.457 31.823 0.068 0.000 0.991 177 V HN 0.838 nan 8.190 nan 0.000 0.427 178 A N 3.390 126.235 122.820 0.042 0.000 2.401 178 A HA 0.693 5.014 4.320 0.003 0.000 0.259 178 A C 0.590 178.265 177.584 0.152 0.000 1.103 178 A CA 0.037 52.172 52.037 0.164 0.000 0.789 178 A CB 0.412 19.476 19.000 0.105 0.000 1.035 178 A HN 1.041 nan 8.150 nan 0.000 0.491 179 T N 0.134 114.802 114.554 0.190 0.000 2.943 179 T HA 0.548 4.900 4.350 0.003 0.000 0.284 179 T C -2.101 172.619 174.700 0.033 0.000 1.015 179 T CA -1.788 60.367 62.100 0.092 0.000 1.042 179 T CB 1.330 70.253 68.868 0.092 0.000 1.055 179 T HN 0.262 nan 8.240 nan 0.000 0.500 180 P HA -0.148 nan 4.420 nan 0.000 0.216 180 P C 1.634 178.909 177.300 -0.041 0.000 1.150 180 P CA 1.073 64.134 63.100 -0.065 0.000 0.843 180 P CB 0.095 31.767 31.700 -0.046 0.000 0.787 181 Q N -0.287 119.513 119.800 0.000 0.000 2.079 181 Q HA -0.222 4.120 4.340 0.003 0.000 0.200 181 Q C 2.172 178.194 176.000 0.037 0.000 0.974 181 Q CA 1.475 57.283 55.803 0.009 0.000 0.840 181 Q CB -0.317 28.430 28.738 0.015 0.000 0.898 181 Q HN 0.288 nan 8.270 nan 0.000 0.430 182 Q N -0.097 119.758 119.800 0.092 0.000 2.050 182 Q HA -0.141 4.200 4.340 0.003 0.000 0.202 182 Q C 2.135 178.259 176.000 0.206 0.000 0.980 182 Q CA 1.422 57.325 55.803 0.167 0.000 0.840 182 Q CB -0.206 28.718 28.738 0.309 0.000 0.898 182 Q HN 0.490 nan 8.270 nan 0.000 0.424 183 A N 0.954 123.874 122.820 0.167 0.000 1.877 183 A HA -0.293 4.029 4.320 0.003 0.000 0.216 183 A C 2.087 179.681 177.584 0.018 0.000 1.186 183 A CA 1.816 53.939 52.037 0.143 0.000 0.620 183 A CB -0.673 18.175 19.000 -0.252 0.000 0.822 183 A HN 0.307 nan 8.150 nan 0.000 0.443 184 Q N 0.268 120.021 119.800 -0.079 0.000 2.096 184 Q HA -0.223 4.119 4.340 0.003 0.000 0.204 184 Q C 1.930 177.934 176.000 0.006 0.000 0.982 184 Q CA 2.451 58.206 55.803 -0.079 0.000 0.850 184 Q CB -0.452 28.239 28.738 -0.079 0.000 0.901 184 Q HN 0.769 nan 8.270 nan 0.000 0.422 185 E N -0.926 119.284 120.200 0.016 0.000 2.077 185 E HA -0.213 4.139 4.350 0.003 0.000 0.193 185 E C 1.730 178.324 176.600 -0.009 0.000 0.989 185 E CA 1.173 57.578 56.400 0.008 0.000 0.800 185 E CB -0.289 29.415 29.700 0.006 0.000 0.746 185 E HN 0.466 nan 8.360 nan 0.000 0.452 186 A N 0.813 123.613 122.820 -0.033 0.000 1.898 186 A HA -0.176 4.146 4.320 0.003 0.000 0.216 186 A C 1.974 179.457 177.584 -0.169 0.000 1.181 186 A CA 1.471 53.371 52.037 -0.227 0.000 0.620 186 A CB -0.874 17.732 19.000 -0.658 0.000 0.819 186 A HN 0.417 nan 8.150 nan 0.000 0.442 187 H N -0.687 118.284 119.070 -0.165 0.000 2.353 187 H HA -0.080 4.477 4.556 0.003 0.000 0.300 187 H C 2.567 177.875 175.328 -0.032 0.000 1.090 187 H CA 1.133 57.144 56.048 -0.061 0.000 1.327 187 H CB -0.047 29.714 29.762 -0.001 0.000 1.383 187 H HN 0.558 nan 8.280 nan 0.000 0.508 188 A N 1.227 124.105 122.820 0.097 0.000 1.933 188 A HA -0.148 4.173 4.320 0.003 0.000 0.218 188 A C 2.433 180.040 177.584 0.038 0.000 1.175 188 A CA 1.193 53.261 52.037 0.051 0.000 0.628 188 A CB -0.668 18.349 19.000 0.027 0.000 0.814 188 A HN 0.301 nan 8.150 nan 0.000 0.444 189 L N -0.021 121.210 121.223 0.015 0.000 2.017 189 L HA -0.120 4.221 4.340 0.003 0.000 0.208 189 L C 2.242 179.145 176.870 0.056 0.000 1.073 189 L CA 1.838 56.690 54.840 0.020 0.000 0.745 189 L CB -0.378 41.668 42.059 -0.023 0.000 0.894 189 L HN 0.437 nan 8.230 nan 0.000 0.432 190 I N -0.746 119.833 120.570 0.015 0.000 2.179 190 I HA -0.308 3.864 4.170 0.003 0.000 0.242 190 I C 2.760 178.961 176.117 0.140 0.000 1.088 190 I CA 1.558 62.889 61.300 0.051 0.000 1.357 190 I CB -0.419 37.568 38.000 -0.022 0.000 1.051 190 I HN 0.269 nan 8.210 nan 0.000 0.409 191 R N 0.337 120.894 120.500 0.095 0.000 2.096 191 R HA -0.177 4.165 4.340 0.003 0.000 0.235 191 R C 2.564 178.909 176.300 0.076 0.000 1.127 191 R CA 1.656 57.809 56.100 0.088 0.000 0.968 191 R CB -0.198 30.141 30.300 0.065 0.000 0.861 191 R HN 0.244 nan 8.270 nan 0.000 0.440 192 S N -0.310 115.437 115.700 0.078 0.000 2.359 192 S HA -0.216 4.256 4.470 0.003 0.000 0.224 192 S C 1.554 176.193 174.600 0.065 0.000 1.035 192 S CA 1.507 59.739 58.200 0.053 0.000 1.018 192 S CB -0.379 62.854 63.200 0.055 0.000 0.876 192 S HN 0.620 nan 8.310 nan 0.000 0.448 193 W N 1.520 122.794 121.300 -0.044 0.000 2.355 193 W HA -0.106 4.557 4.660 0.004 0.000 0.309 193 W C 2.007 178.472 176.519 -0.090 0.000 1.206 193 W CA 1.537 58.853 57.345 -0.048 0.000 1.284 193 W CB -0.545 28.901 29.460 -0.023 0.000 1.145 193 W HN 0.101 nan 8.180 nan 0.000 0.502 194 V N 0.085 120.137 119.914 0.230 0.000 2.343 194 V HA -0.339 3.783 4.120 0.003 0.000 0.247 194 V C 2.471 178.389 176.094 -0.293 0.000 1.051 194 V CA 2.163 64.416 62.300 -0.078 0.000 1.036 194 V CB -1.409 30.402 31.823 -0.020 0.000 0.654 194 V HN 0.336 nan 8.190 nan 0.000 0.451 195 S N -0.261 115.337 115.700 -0.171 0.000 2.359 195 S HA -0.221 4.251 4.470 0.003 0.000 0.224 195 S C 2.237 176.694 174.600 -0.239 0.000 1.035 195 S CA 2.241 60.335 58.200 -0.176 0.000 1.018 195 S CB -0.302 62.839 63.200 -0.099 0.000 0.876 195 S HN 0.639 nan 8.310 nan 0.000 0.448 196 S N 0.864 116.400 115.700 -0.274 0.000 2.368 196 S HA 0.044 4.515 4.470 0.003 0.000 0.224 196 S C 1.898 176.252 174.600 -0.410 0.000 1.029 196 S CA 0.857 58.878 58.200 -0.299 0.000 0.988 196 S CB -0.151 62.884 63.200 -0.276 0.000 0.838 196 S HN 0.419 nan 8.310 nan 0.000 0.462 197 K N 0.282 120.283 120.400 -0.666 0.000 2.284 197 K HA 0.269 4.591 4.320 0.003 0.000 0.198 197 K C 1.468 177.744 176.600 -0.540 0.000 1.048 197 K CA 0.492 56.340 56.287 -0.732 0.000 0.987 197 K CB 0.052 31.710 32.500 -1.402 0.000 0.800 197 K HN 0.344 nan 8.250 nan 0.000 0.486 198 I N -1.057 119.185 120.570 -0.547 0.000 3.443 198 I HA 0.202 4.373 4.170 0.003 0.000 0.277 198 I C 0.825 176.734 176.117 -0.347 0.000 1.169 198 I CA 0.465 61.471 61.300 -0.491 0.000 1.419 198 I CB -0.094 37.418 38.000 -0.814 0.000 1.331 198 I HN 0.051 nan 8.210 nan 0.000 0.458 199 G N 0.196 108.808 108.800 -0.312 0.000 2.322 199 G HA2 0.343 4.305 3.960 0.003 0.000 0.289 199 G HA3 0.343 4.305 3.960 0.003 0.000 0.289 199 G C 0.322 175.121 174.900 -0.169 0.000 1.687 199 G CA -0.146 44.831 45.100 -0.205 0.000 0.944 199 G HN 0.174 nan 8.290 nan 0.000 0.718 200 A N 1.100 123.847 122.820 -0.121 0.000 1.940 200 A HA 0.008 4.330 4.320 0.003 0.000 0.219 200 A C 2.152 179.698 177.584 -0.065 0.000 1.176 200 A CA 2.690 54.675 52.037 -0.086 0.000 0.631 200 A CB -0.490 18.470 19.000 -0.066 0.000 0.814 200 A HN 1.033 nan 8.150 nan 0.000 0.446 201 D N 0.134 120.497 120.400 -0.061 0.000 2.084 201 D HA -0.134 4.508 4.640 0.003 0.000 0.194 201 D C 1.733 178.015 176.300 -0.030 0.000 0.990 201 D CA 1.586 55.564 54.000 -0.035 0.000 0.826 201 D CB -1.222 39.562 40.800 -0.027 0.000 0.971 201 D HN 0.205 nan 8.370 nan 0.000 0.453 202 V N 1.307 121.183 119.914 -0.063 0.000 2.287 202 V HA -0.233 3.889 4.120 0.003 0.000 0.248 202 V C 2.803 178.876 176.094 -0.036 0.000 1.053 202 V CA 2.037 64.304 62.300 -0.055 0.000 1.027 202 V CB -1.061 30.649 31.823 -0.188 0.000 0.646 202 V HN 0.417 nan 8.190 nan 0.000 0.447 203 A N 0.340 123.113 122.820 -0.079 0.000 1.940 203 A HA -0.132 4.189 4.320 0.003 0.000 0.219 203 A C 2.384 179.974 177.584 0.011 0.000 1.176 203 A CA 2.033 54.048 52.037 -0.037 0.000 0.631 203 A CB -1.127 17.838 19.000 -0.057 0.000 0.814 203 A HN 0.556 nan 8.150 nan 0.000 0.446 204 G N -1.029 107.773 108.800 0.004 0.000 2.421 204 G HA2 -0.075 3.887 3.960 0.003 0.000 0.217 204 G HA3 -0.075 3.887 3.960 0.003 0.000 0.217 204 G C 1.325 176.249 174.900 0.041 0.000 1.143 204 G CA 0.836 45.948 45.100 0.019 0.000 0.784 204 G HN 0.462 nan 8.290 nan 0.000 0.541 205 E N -0.424 119.806 120.200 0.051 0.000 2.318 205 E HA 0.096 4.448 4.350 0.003 0.000 0.193 205 E C 0.834 177.496 176.600 0.103 0.000 0.998 205 E CA -0.438 56.005 56.400 0.073 0.000 0.859 205 E CB -0.088 29.656 29.700 0.073 0.000 0.812 205 E HN 0.345 nan 8.360 nan 0.000 0.492 206 L N 2.291 123.584 121.223 0.118 0.000 2.499 206 L HA 0.045 4.387 4.340 0.003 0.000 0.273 206 L C -0.198 176.759 176.870 0.146 0.000 1.195 206 L CA 0.119 55.057 54.840 0.164 0.000 0.882 206 L CB 0.376 42.555 42.059 0.200 0.000 1.133 206 L HN -0.278 nan 8.230 nan 0.000 0.483 207 R N 5.782 126.376 120.500 0.157 0.000 2.234 207 R HA 0.505 4.846 4.340 0.003 0.000 0.324 207 R C -0.799 175.592 176.300 0.153 0.000 1.054 207 R CA 0.094 56.287 56.100 0.154 0.000 0.912 207 R CB 0.404 30.806 30.300 0.170 0.000 1.030 207 R HN 0.613 nan 8.270 nan 0.000 0.455 208 I N 5.263 125.922 120.570 0.148 0.000 2.382 208 I HA 0.279 4.451 4.170 0.003 0.000 0.285 208 I C -0.392 175.836 176.117 0.186 0.000 1.007 208 I CA -0.556 60.809 61.300 0.108 0.000 1.142 208 I CB 0.904 38.924 38.000 0.033 0.000 1.289 208 I HN 0.282 nan 8.210 nan 0.000 0.453 209 L N 5.679 127.003 121.223 0.168 0.000 2.343 209 L HA 0.407 4.748 4.340 0.003 0.000 0.275 209 L C -0.600 176.473 176.870 0.338 0.000 1.056 209 L CA -0.927 54.041 54.840 0.214 0.000 0.804 209 L CB 1.183 43.343 42.059 0.168 0.000 1.203 209 L HN 0.453 nan 8.230 nan 0.000 0.440 210 Y N 0.661 121.098 120.300 0.228 0.000 2.336 210 Y HA 0.455 5.007 4.550 0.002 0.000 0.335 210 Y C 0.733 176.805 175.900 0.286 0.000 1.046 210 Y CA -0.534 57.774 58.100 0.346 0.000 1.198 210 Y CB 1.618 40.221 38.460 0.238 0.000 1.182 210 Y HN 0.583 nan 8.280 nan 0.000 0.502 211 G N 3.988 112.493 108.800 -0.492 0.000 3.863 211 G HA2 0.313 4.275 3.960 0.003 0.000 0.290 211 G HA3 0.313 4.275 3.960 0.003 0.000 0.290 211 G C 0.253 174.832 174.900 -0.535 0.000 1.018 211 G CA 0.050 44.947 45.100 -0.338 0.000 0.824 211 G HN 1.012 nan 8.290 nan 0.000 0.507 212 G N 0.089 108.244 108.800 -1.076 0.000 2.528 212 G HA2 0.408 4.370 3.960 0.003 0.000 0.289 212 G HA3 0.408 4.370 3.960 0.003 0.000 0.289 212 G C 0.188 175.009 174.900 -0.130 0.000 1.192 212 G CA -0.254 44.515 45.100 -0.552 0.000 0.921 212 G HN 0.146 nan 8.290 nan 0.000 0.512 213 S N -0.763 114.909 115.700 -0.048 0.000 2.629 213 S HA 0.209 4.680 4.470 0.003 0.000 0.302 213 S C 0.215 174.879 174.600 0.107 0.000 1.244 213 S CA -0.167 58.048 58.200 0.025 0.000 1.098 213 S CB 0.353 63.550 63.200 -0.005 0.000 0.858 213 S HN 0.431 nan 8.310 nan 0.000 0.502 214 V N 5.202 125.175 119.914 0.099 0.000 2.769 214 V HA 0.568 4.689 4.120 0.003 0.000 0.312 214 V C 0.253 176.345 176.094 -0.004 0.000 1.061 214 V CA -0.922 61.421 62.300 0.072 0.000 0.931 214 V CB 2.034 33.873 31.823 0.028 0.000 1.010 214 V HN 1.024 nan 8.190 nan 0.000 0.433 215 N N 1.481 120.160 118.700 -0.034 0.000 3.283 215 N HA 0.419 5.161 4.740 0.003 0.000 0.338 215 N C 0.901 176.360 175.510 -0.085 0.000 1.517 215 N CA -0.204 52.819 53.050 -0.045 0.000 0.733 215 N CB 1.763 40.243 38.487 -0.012 0.000 1.797 215 N HN 0.542 nan 8.380 nan 0.000 0.637 216 G N 0.031 108.794 108.800 -0.063 0.000 2.421 216 G HA2 -0.169 3.793 3.960 0.003 0.000 0.217 216 G HA3 -0.169 3.793 3.960 0.003 0.000 0.217 216 G C 1.188 176.061 174.900 -0.044 0.000 1.143 216 G CA 0.438 45.498 45.100 -0.067 0.000 0.784 216 G HN 0.518 nan 8.290 nan 0.000 0.541 217 K N 0.667 121.051 120.400 -0.026 0.000 2.360 217 K HA -0.084 4.238 4.320 0.003 0.000 0.201 217 K C 1.665 178.261 176.600 -0.007 0.000 1.046 217 K CA 1.355 57.635 56.287 -0.012 0.000 0.945 217 K CB 0.082 32.580 32.500 -0.003 0.000 0.750 217 K HN 0.549 nan 8.250 nan 0.000 0.464 218 N N -1.579 117.113 118.700 -0.014 0.000 2.166 218 N HA 0.068 4.810 4.740 0.003 0.000 0.222 218 N C 1.294 176.811 175.510 0.012 0.000 1.282 218 N CA 0.422 53.474 53.050 0.003 0.000 0.890 218 N CB -0.078 38.419 38.487 0.016 0.000 1.114 218 N HN -0.068 nan 8.380 nan 0.000 0.494 219 A N 1.730 124.515 122.820 -0.058 0.000 1.877 219 A HA -0.134 4.188 4.320 0.003 0.000 0.216 219 A C 2.258 179.915 177.584 0.122 0.000 1.186 219 A CA 1.643 53.603 52.037 -0.129 0.000 0.620 219 A CB -0.719 17.985 19.000 -0.493 0.000 0.822 219 A HN 0.341 nan 8.150 nan 0.000 0.443 220 R N -0.787 119.749 120.500 0.059 0.000 2.083 220 R HA -0.141 4.201 4.340 0.003 0.000 0.237 220 R C 2.065 178.454 176.300 0.149 0.000 1.137 220 R CA 2.177 58.346 56.100 0.115 0.000 0.951 220 R CB -0.774 29.552 30.300 0.043 0.000 0.851 220 R HN 0.454 nan 8.270 nan 0.000 0.434 221 T N 1.578 116.185 114.554 0.089 0.000 2.788 221 T HA -0.088 4.264 4.350 0.003 0.000 0.268 221 T C 1.827 176.562 174.700 0.059 0.000 1.044 221 T CA 1.318 63.453 62.100 0.058 0.000 1.139 221 T CB -0.088 68.796 68.868 0.026 0.000 0.867 221 T HN 0.180 nan 8.240 nan 0.000 0.454 222 L N -0.516 120.771 121.223 0.106 0.000 2.056 222 L HA -0.055 4.287 4.340 0.003 0.000 0.207 222 L C 2.330 179.248 176.870 0.080 0.000 1.078 222 L CA 1.339 56.216 54.840 0.062 0.000 0.749 222 L CB -0.509 41.630 42.059 0.133 0.000 0.901 222 L HN 0.236 nan 8.230 nan 0.000 0.433 223 Y N 0.651 121.059 120.300 0.179 0.000 2.333 223 Y HA -0.272 4.279 4.550 0.002 0.000 0.290 223 Y C 2.443 178.349 175.900 0.010 0.000 1.144 223 Y CA 1.310 59.461 58.100 0.085 0.000 1.228 223 Y CB -0.014 38.577 38.460 0.217 0.000 0.985 223 Y HN 0.175 nan 8.280 nan 0.000 0.542 224 Q N 0.400 120.196 119.800 -0.006 0.000 2.488 224 Q HA -0.050 4.292 4.340 0.003 0.000 0.211 224 Q C 0.276 176.186 176.000 -0.150 0.000 0.967 224 Q CA 0.507 56.264 55.803 -0.077 0.000 0.926 224 Q CB -0.282 28.462 28.738 0.009 0.000 0.992 224 Q HN 0.411 nan 8.270 nan 0.000 0.506 225 Q N -0.004 119.687 119.800 -0.181 0.000 2.364 225 Q HA 0.001 4.342 4.340 0.003 0.000 0.267 225 Q C 0.960 176.837 176.000 -0.204 0.000 0.999 225 Q CA 0.140 55.839 55.803 -0.175 0.000 0.886 225 Q CB 0.556 29.178 28.738 -0.194 0.000 1.243 225 Q HN 0.236 nan 8.270 nan 0.000 0.415 226 R N 2.171 122.590 120.500 -0.135 0.000 2.119 226 R HA -0.192 4.150 4.340 0.003 0.000 0.246 226 R C -0.059 176.178 176.300 -0.106 0.000 1.146 226 R CA 1.859 57.894 56.100 -0.107 0.000 0.962 226 R CB 0.332 30.596 30.300 -0.061 0.000 0.863 226 R HN 0.584 nan 8.270 nan 0.000 0.442 227 D N 0.096 120.441 120.400 -0.091 0.000 2.424 227 D HA 0.107 4.749 4.640 0.003 0.000 0.220 227 D C -0.714 175.609 176.300 0.038 0.000 1.150 227 D CA 0.032 54.029 54.000 -0.005 0.000 0.831 227 D CB 1.000 41.841 40.800 0.068 0.000 0.981 227 D HN -0.018 nan 8.370 nan 0.000 0.500 228 V N 1.449 121.264 119.914 -0.166 0.000 2.370 228 V HA 0.202 4.323 4.120 0.003 0.000 0.279 228 V C 0.558 176.533 176.094 -0.198 0.000 1.029 228 V CA -0.444 61.733 62.300 -0.205 0.000 0.870 228 V CB 1.405 32.978 31.823 -0.416 0.000 0.984 228 V HN 0.002 nan 8.190 nan 0.000 0.451 229 N N 3.197 121.909 118.700 0.020 0.000 2.235 229 N HA 0.530 5.272 4.740 0.003 0.000 0.231 229 N C 0.442 176.099 175.510 0.244 0.000 1.177 229 N CA 0.362 53.493 53.050 0.134 0.000 0.874 229 N CB 1.211 39.782 38.487 0.140 0.000 1.097 229 N HN 0.932 nan 8.380 nan 0.000 0.518 230 G N 0.108 108.945 108.800 0.062 0.000 2.302 230 G HA2 0.132 4.093 3.960 0.003 0.000 0.264 230 G HA3 0.132 4.093 3.960 0.003 0.000 0.264 230 G C -1.961 172.627 174.900 -0.520 0.000 1.335 230 G CA -1.005 44.027 45.100 -0.113 0.000 0.982 230 G HN 0.028 nan 8.290 nan 0.000 0.473 231 F N -0.797 119.297 119.950 0.240 0.000 2.601 231 F HA 0.746 5.275 4.527 0.004 0.000 0.309 231 F C -0.373 175.550 175.800 0.205 0.000 1.089 231 F CA -0.813 57.335 58.000 0.246 0.000 0.940 231 F CB 2.336 41.474 39.000 0.231 0.000 1.273 231 F HN 0.472 nan 8.300 nan 0.000 0.450 232 L N 2.760 124.189 121.223 0.342 0.000 2.316 232 L HA 0.909 5.251 4.340 0.003 0.000 0.280 232 L C -0.722 176.275 176.870 0.212 0.000 1.006 232 L CA -0.265 54.714 54.840 0.233 0.000 0.836 232 L CB 0.574 42.733 42.059 0.167 0.000 1.221 232 L HN 0.739 nan 8.230 nan 0.000 0.418 233 A N 3.153 126.087 122.820 0.190 0.000 2.486 233 A HA 0.898 5.220 4.320 0.003 0.000 0.289 233 A C 0.086 177.699 177.584 0.048 0.000 1.176 233 A CA -0.231 51.901 52.037 0.159 0.000 0.757 233 A CB 0.707 19.869 19.000 0.269 0.000 1.337 233 A HN 0.836 nan 8.150 nan 0.000 0.423 239 K N 2.898 123.453 120.400 0.258 0.000 2.548 239 K HA 0.704 5.026 4.320 0.003 0.000 0.282 239 K C -2.785 174.000 176.600 0.307 0.000 1.006 239 K CA -1.443 54.971 56.287 0.211 0.000 0.892 239 K CB 1.590 34.163 32.500 0.122 0.000 1.499 239 K HN -0.021 nan 8.250 nan 0.000 0.433 240 P HA -0.149 nan 4.420 nan 0.000 0.216 240 P C 0.302 177.746 177.300 0.240 0.000 1.150 240 P CA 1.465 64.683 63.100 0.197 0.000 0.843 240 P CB 0.132 31.889 31.700 0.095 0.000 0.787 241 E N -1.928 118.382 120.200 0.183 0.000 2.409 241 E HA -0.120 4.231 4.350 0.003 0.000 0.198 241 E C 1.446 178.141 176.600 0.158 0.000 1.024 241 E CA 0.300 56.778 56.400 0.131 0.000 0.861 241 E CB -1.152 28.595 29.700 0.078 0.000 0.788 241 E HN 0.231 nan 8.360 nan 0.000 0.521 242 F N 0.499 120.511 119.950 0.104 0.000 2.192 242 F HA -0.247 4.282 4.527 0.002 0.000 0.301 242 F C 1.772 177.559 175.800 -0.022 0.000 1.079 242 F CA 0.870 58.887 58.000 0.029 0.000 1.303 242 F CB -0.204 38.824 39.000 0.047 0.000 1.024 242 F HN -0.112 nan 8.300 nan 0.000 0.494 243 V N 0.510 120.452 119.914 0.046 0.000 2.282 243 V HA -0.355 3.767 4.120 0.003 0.000 0.249 243 V C 2.104 178.107 176.094 -0.151 0.000 1.057 243 V CA 2.399 64.665 62.300 -0.057 0.000 1.032 243 V CB -0.679 31.205 31.823 0.103 0.000 0.645 243 V HN 0.317 nan 8.190 nan 0.000 0.447 244 D N -0.519 119.820 120.400 -0.102 0.000 2.224 244 D HA -0.035 4.606 4.640 0.003 0.000 0.205 244 D C 2.075 178.251 176.300 -0.206 0.000 0.965 244 D CA 0.992 54.921 54.000 -0.117 0.000 0.852 244 D CB 0.010 40.768 40.800 -0.071 0.000 0.947 244 D HN 0.421 nan 8.370 nan 0.000 0.494 245 I N 0.897 121.292 120.570 -0.291 0.000 2.252 245 I HA -0.211 3.961 4.170 0.003 0.000 0.245 245 I C 2.416 178.281 176.117 -0.420 0.000 1.102 245 I CA 0.666 61.712 61.300 -0.422 0.000 1.385 245 I CB -0.113 37.645 38.000 -0.403 0.000 1.064 245 I HN -0.091 nan 8.210 nan 0.000 0.414 246 I N 0.751 120.981 120.570 -0.566 0.000 2.151 246 I HA -0.345 3.827 4.170 0.003 0.000 0.243 246 I C 2.513 178.521 176.117 -0.180 0.000 1.080 246 I CA 1.579 62.617 61.300 -0.436 0.000 1.339 246 I CB -0.465 37.221 38.000 -0.524 0.000 1.039 246 I HN 0.164 nan 8.210 nan 0.000 0.409 247 K N 0.754 121.056 120.400 -0.164 0.000 2.103 247 K HA -0.169 4.153 4.320 0.003 0.000 0.207 247 K C 2.076 178.583 176.600 -0.155 0.000 1.048 247 K CA 1.518 57.740 56.287 -0.109 0.000 0.930 247 K CB -0.265 32.177 32.500 -0.096 0.000 0.716 247 K HN 0.356 nan 8.250 nan 0.000 0.444 248 A N 1.167 123.892 122.820 -0.158 0.000 2.216 248 A HA -0.079 4.243 4.320 0.003 0.000 0.214 248 A C 1.767 179.236 177.584 -0.192 0.000 1.160 248 A CA 1.537 53.507 52.037 -0.112 0.000 0.725 248 A CB -0.567 18.377 19.000 -0.093 0.000 0.784 248 A HN 0.430 nan 8.150 nan 0.000 0.472 249 T N -2.854 111.509 114.554 -0.318 0.000 3.206 249 T HA 0.247 4.598 4.350 0.003 0.000 0.253 249 T C 0.602 174.981 174.700 -0.534 0.000 1.042 249 T CA -0.189 61.464 62.100 -0.746 0.000 0.931 249 T CB -0.181 68.440 68.868 -0.412 0.000 1.029 249 T HN 0.513 nan 8.240 nan 0.000 0.564 250 Q N 0.000 119.483 119.800 -0.529 0.000 2.315 250 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 250 Q CA 0.000 55.389 55.803 -0.689 0.000 1.022 250 Q CB 0.000 28.410 28.738 -0.547 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481