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 1tti_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKXXXXXXSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD GXXXXXXXLA SLKDFGVNWI VLGHSERRWY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE 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 0.000 174.611 174.600 0.018 0.000 1.055 2 S CA 0.000 58.208 58.200 0.014 0.000 1.107 2 S CB 0.000 63.212 63.200 0.021 0.000 0.593 3 K N 1.909 122.326 120.400 0.028 0.000 2.270 3 K HA 0.436 4.758 4.320 0.002 0.000 0.276 3 K C -2.203 174.429 176.600 0.054 0.000 1.023 3 K CA -1.262 55.047 56.287 0.037 0.000 0.955 3 K CB 0.095 32.626 32.500 0.052 0.000 0.975 3 K HN 0.322 nan 8.250 nan 0.000 0.471 4 P HA 0.015 nan 4.420 nan 0.000 0.279 4 P C -0.784 176.563 177.300 0.078 0.000 1.282 4 P CA -0.604 62.532 63.100 0.060 0.000 0.788 4 P CB 0.459 32.195 31.700 0.059 0.000 1.139 5 Q N 0.720 120.560 119.800 0.068 0.000 2.269 5 Q HA 0.040 4.381 4.340 0.002 0.000 0.300 5 Q C -1.921 174.122 176.000 0.072 0.000 1.070 5 Q CA -1.028 54.810 55.803 0.058 0.000 0.957 5 Q CB -0.104 28.660 28.738 0.043 0.000 1.131 5 Q HN 0.242 nan 8.270 nan 0.000 0.377 6 P HA 0.188 nan 4.420 nan 0.000 0.274 6 P C -0.686 176.619 177.300 0.008 0.000 1.246 6 P CA 0.166 63.319 63.100 0.088 0.000 0.795 6 P CB 0.663 32.394 31.700 0.051 0.000 1.006 7 I N 0.259 120.844 120.570 0.025 0.000 2.499 7 I HA 0.501 4.672 4.170 0.002 0.000 0.288 7 I C -0.557 175.565 176.117 0.008 0.000 1.048 7 I CA -0.925 60.364 61.300 -0.018 0.000 1.062 7 I CB 2.049 40.074 38.000 0.041 0.000 1.238 7 I HN 0.271 nan 8.210 nan 0.000 0.426 8 A N 5.440 128.223 122.820 -0.062 0.000 2.285 8 A HA 0.874 5.196 4.320 0.002 0.000 0.310 8 A C -0.499 177.158 177.584 0.121 0.000 1.266 8 A CA -0.436 51.643 52.037 0.070 0.000 0.832 8 A CB 1.007 19.950 19.000 -0.096 0.000 1.163 8 A HN 0.748 nan 8.150 nan 0.000 0.499 9 A N 2.046 124.982 122.820 0.194 0.000 2.331 9 A HA 0.784 5.105 4.320 0.002 0.000 0.320 9 A C 0.177 177.730 177.584 -0.052 0.000 1.138 9 A CA -0.006 52.052 52.037 0.035 0.000 0.790 9 A CB 1.006 20.002 19.000 -0.006 0.000 1.206 9 A HN 1.999 nan 8.150 nan 0.000 0.470 10 A N 2.630 125.246 122.820 -0.340 0.000 2.269 10 A HA 0.546 4.867 4.320 0.002 0.000 0.302 10 A C -0.084 177.290 177.584 -0.349 0.000 1.266 10 A CA -0.525 51.172 52.037 -0.566 0.000 0.894 10 A CB -0.149 18.257 19.000 -0.990 0.000 1.147 10 A HN 0.718 nan 8.150 nan 0.000 0.537 11 N N 2.693 121.313 118.700 -0.134 0.000 2.558 11 N HA 0.207 4.948 4.740 0.002 0.000 0.233 11 N C -1.434 174.165 175.510 0.148 0.000 1.038 11 N CA -0.343 52.693 53.050 -0.024 0.000 0.934 11 N CB 0.120 38.603 38.487 -0.007 0.000 1.175 11 N HN 0.591 nan 8.380 nan 0.000 0.512 12 W N 3.954 125.233 121.300 -0.036 0.000 2.365 12 W HA 0.332 4.993 4.660 0.002 0.000 0.371 12 W C 0.619 177.140 176.519 0.003 0.000 1.006 12 W CA -0.823 56.521 57.345 -0.001 0.000 1.528 12 W CB -0.278 29.211 29.460 0.047 0.000 1.497 12 W HN 0.287 nan 8.180 nan 0.000 0.367 21 L N 2.784 123.760 121.223 -0.412 0.000 2.056 21 L HA 0.012 4.353 4.340 0.002 0.000 0.207 21 L C 2.812 179.483 176.870 -0.333 0.000 1.078 21 L CA 1.995 56.486 54.840 -0.582 0.000 0.749 21 L CB -0.764 40.832 42.059 -0.772 0.000 0.901 21 L HN 0.693 nan 8.230 nan 0.000 0.433 22 S N -0.947 114.611 115.700 -0.238 0.000 2.423 22 S HA -0.179 4.292 4.470 0.002 0.000 0.231 22 S C 1.616 176.122 174.600 -0.156 0.000 1.014 22 S CA 0.866 58.975 58.200 -0.152 0.000 0.965 22 S CB -0.266 62.868 63.200 -0.110 0.000 0.785 22 S HN 0.449 nan 8.310 nan 0.000 0.495 23 E N 0.734 120.829 120.200 -0.176 0.000 2.204 23 E HA 0.041 4.392 4.350 0.002 0.000 0.194 23 E C 1.918 178.394 176.600 -0.206 0.000 0.989 23 E CA 0.803 57.110 56.400 -0.156 0.000 0.824 23 E CB -0.189 29.429 29.700 -0.138 0.000 0.756 23 E HN 0.552 nan 8.360 nan 0.000 0.477 24 L N 0.376 121.423 121.223 -0.293 0.000 2.068 24 L HA -0.096 4.245 4.340 0.002 0.000 0.204 24 L C 2.344 178.755 176.870 -0.765 0.000 1.076 24 L CA 0.726 55.264 54.840 -0.504 0.000 0.753 24 L CB -0.189 41.598 42.059 -0.453 0.000 0.910 24 L HN 0.131 nan 8.230 nan 0.000 0.439 25 I N 0.017 120.328 120.570 -0.432 0.000 2.530 25 I HA -0.302 3.869 4.170 0.002 0.000 0.257 25 I C 1.819 177.817 176.117 -0.199 0.000 1.179 25 I CA 0.939 62.069 61.300 -0.284 0.000 1.440 25 I CB -0.322 37.639 38.000 -0.065 0.000 1.087 25 I HN 0.290 nan 8.210 nan 0.000 0.440 26 D N 0.624 120.913 120.400 -0.184 0.000 2.123 26 D HA -0.104 4.538 4.640 0.002 0.000 0.200 26 D C 2.245 178.507 176.300 -0.064 0.000 0.976 26 D CA 0.914 54.856 54.000 -0.097 0.000 0.831 26 D CB -0.168 40.582 40.800 -0.083 0.000 0.974 26 D HN 0.238 nan 8.370 nan 0.000 0.469 27 L N 0.095 121.250 121.223 -0.114 0.000 1.955 27 L HA -0.224 4.117 4.340 0.002 0.000 0.213 27 L C 2.351 179.307 176.870 0.143 0.000 1.072 27 L CA 1.229 56.066 54.840 -0.006 0.000 0.755 27 L CB -0.272 41.759 42.059 -0.047 0.000 0.888 27 L HN -0.025 nan 8.230 nan 0.000 0.432 28 F N 0.492 120.429 119.950 -0.022 0.000 2.043 28 F HA -0.310 4.218 4.527 0.002 0.000 0.297 28 F C 2.561 178.334 175.800 -0.046 0.000 1.118 28 F CA 1.430 59.354 58.000 -0.126 0.000 1.202 28 F CB -1.682 36.996 39.000 -0.536 0.000 0.965 28 F HN 0.244 nan 8.300 nan 0.000 0.482 29 N N 0.071 118.862 118.700 0.153 0.000 2.137 29 N HA -0.165 4.576 4.740 0.002 0.000 0.190 29 N C 1.740 177.346 175.510 0.160 0.000 1.017 29 N CA 1.674 54.809 53.050 0.142 0.000 0.859 29 N CB -0.561 37.946 38.487 0.033 0.000 1.002 29 N HN 0.339 nan 8.380 nan 0.000 0.428 30 S N -1.728 114.050 115.700 0.130 0.000 2.597 30 S HA 0.187 4.659 4.470 0.002 0.000 0.224 30 S C 0.459 175.143 174.600 0.140 0.000 0.955 30 S CA -0.507 57.753 58.200 0.100 0.000 0.933 30 S CB 0.043 63.277 63.200 0.058 0.000 0.788 30 S HN -0.066 nan 8.310 nan 0.000 0.488 31 T N 2.110 116.802 114.554 0.230 0.000 2.907 31 T HA 0.463 4.814 4.350 0.002 0.000 0.284 31 T C -0.372 174.496 174.700 0.280 0.000 1.004 31 T CA -0.335 61.900 62.100 0.226 0.000 1.063 31 T CB 1.594 70.601 68.868 0.233 0.000 0.992 31 T HN 0.215 nan 8.240 nan 0.000 0.483 32 S N 2.028 117.840 115.700 0.188 0.000 2.420 32 S HA 0.510 4.981 4.470 0.002 0.000 0.313 32 S C -0.485 174.217 174.600 0.169 0.000 1.079 32 S CA -0.696 57.611 58.200 0.178 0.000 1.104 32 S CB -0.372 62.889 63.200 0.103 0.000 0.969 32 S HN 0.466 nan 8.310 nan 0.000 0.471 33 I N 5.950 126.647 120.570 0.212 0.000 2.330 33 I HA 0.294 4.466 4.170 0.002 0.000 0.286 33 I C 1.143 177.345 176.117 0.142 0.000 1.025 33 I CA -0.444 60.944 61.300 0.146 0.000 1.197 33 I CB 1.372 39.390 38.000 0.030 0.000 1.358 33 I HN 0.657 nan 8.210 nan 0.000 0.467 34 N N 5.038 123.856 118.700 0.197 0.000 2.333 34 N HA -0.071 4.670 4.740 0.002 0.000 0.178 34 N C 0.558 176.174 175.510 0.178 0.000 1.018 34 N CA 0.910 54.053 53.050 0.155 0.000 0.882 34 N CB -0.204 38.347 38.487 0.107 0.000 0.984 34 N HN 0.568 nan 8.380 nan 0.000 0.434 35 H N -0.112 118.944 119.070 -0.024 0.000 2.530 35 H HA 0.447 5.004 4.556 0.002 0.000 0.342 35 H C -1.047 174.259 175.328 -0.036 0.000 1.312 35 H CA -0.979 55.050 56.048 -0.032 0.000 1.376 35 H CB -0.024 29.707 29.762 -0.051 0.000 1.692 35 H HN 0.008 nan 8.280 nan 0.000 0.622 36 D N 0.204 120.575 120.400 -0.049 0.000 2.339 36 D HA 0.377 5.018 4.640 0.002 0.000 0.241 36 D C -1.043 175.116 176.300 -0.234 0.000 1.183 36 D CA -0.382 53.538 54.000 -0.133 0.000 0.859 36 D CB 0.298 41.078 40.800 -0.033 0.000 1.067 36 D HN 0.421 nan 8.370 nan 0.000 0.484 37 V N 3.334 123.035 119.914 -0.355 0.000 2.969 37 V HA 0.419 4.540 4.120 0.002 0.000 0.304 37 V C -1.770 174.137 176.094 -0.311 0.000 1.192 37 V CA -0.745 61.345 62.300 -0.350 0.000 0.962 37 V CB 2.067 33.561 31.823 -0.547 0.000 1.045 37 V HN 0.632 nan 8.190 nan 0.000 0.428 38 Q N 4.673 124.324 119.800 -0.248 0.000 2.290 38 Q HA 0.595 4.937 4.340 0.002 0.000 0.259 38 Q C -1.050 174.691 176.000 -0.432 0.000 0.941 38 Q CA -0.087 55.540 55.803 -0.293 0.000 0.912 38 Q CB 1.396 30.027 28.738 -0.179 0.000 1.244 38 Q HN 0.901 nan 8.270 nan 0.000 0.441 39 C N 3.467 122.374 119.300 -0.654 0.000 2.358 39 C HA 0.855 5.316 4.460 0.002 0.000 0.342 39 C C -0.616 173.926 174.990 -0.747 0.000 1.234 39 C CA -0.649 57.827 59.018 -0.904 0.000 1.969 39 C CB 0.701 27.258 27.740 -1.973 0.000 2.346 39 C HN 0.688 nan 8.230 nan 0.000 0.525 40 V N 3.278 122.872 119.914 -0.535 0.000 2.686 40 V HA 0.505 4.626 4.120 0.002 0.000 0.306 40 V C -0.693 175.229 176.094 -0.287 0.000 1.065 40 V CA -0.488 61.547 62.300 -0.442 0.000 0.894 40 V CB 1.787 33.292 31.823 -0.531 0.000 1.004 40 V HN 0.624 nan 8.190 nan 0.000 0.424 41 V N 3.571 123.334 119.914 -0.251 0.000 2.326 41 V HA 0.711 4.832 4.120 0.002 0.000 0.281 41 V C 0.491 176.389 176.094 -0.328 0.000 1.015 41 V CA -0.491 61.551 62.300 -0.430 0.000 0.823 41 V CB 1.465 32.967 31.823 -0.535 0.000 1.009 41 V HN 1.020 nan 8.190 nan 0.000 0.436 42 A N 3.814 126.466 122.820 -0.279 0.000 2.328 42 A HA 0.795 5.116 4.320 0.002 0.000 0.284 42 A C 0.200 177.765 177.584 -0.033 0.000 1.160 42 A CA -0.064 51.919 52.037 -0.091 0.000 0.818 42 A CB 1.131 20.114 19.000 -0.027 0.000 1.087 42 A HN 0.713 nan 8.150 nan 0.000 0.504 43 S N 0.361 116.105 115.700 0.074 0.000 2.709 43 S HA 0.755 5.227 4.470 0.002 0.000 0.302 43 S C 0.037 174.726 174.600 0.148 0.000 1.127 43 S CA -0.422 57.905 58.200 0.210 0.000 0.905 43 S CB 1.280 64.685 63.200 0.342 0.000 1.151 43 S HN 0.807 nan 8.310 nan 0.000 0.510 44 T N 2.334 116.964 114.554 0.126 0.000 2.909 44 T HA 0.304 4.655 4.350 0.002 0.000 0.289 44 T C 0.900 175.609 174.700 0.016 0.000 1.005 44 T CA -0.319 61.805 62.100 0.040 0.000 1.084 44 T CB 0.368 69.201 68.868 -0.059 0.000 0.975 44 T HN 0.525 nan 8.240 nan 0.000 0.509 45 F N 1.774 121.688 119.950 -0.060 0.000 2.167 45 F HA -0.220 4.308 4.527 0.002 0.000 0.301 45 F C 2.340 178.095 175.800 -0.075 0.000 1.066 45 F CA 1.686 59.641 58.000 -0.076 0.000 1.285 45 F CB -0.322 38.622 39.000 -0.094 0.000 1.032 45 F HN 0.438 nan 8.300 nan 0.000 0.495 46 V N -0.538 119.347 119.914 -0.049 0.000 2.307 46 V HA -0.304 3.817 4.120 0.002 0.000 0.245 46 V C 1.791 177.886 176.094 0.002 0.000 1.045 46 V CA 2.527 64.776 62.300 -0.084 0.000 1.024 46 V CB -0.519 31.182 31.823 -0.202 0.000 0.651 46 V HN 0.524 nan 8.190 nan 0.000 0.449 47 H N -1.196 117.893 119.070 0.032 0.000 2.539 47 H HA 0.151 4.708 4.556 0.002 0.000 0.269 47 H C 1.800 177.172 175.328 0.073 0.000 0.980 47 H CA 0.117 56.203 56.048 0.064 0.000 1.152 47 H CB 0.598 30.435 29.762 0.126 0.000 1.407 47 H HN 0.345 nan 8.280 nan 0.000 0.564 48 L N 1.284 122.558 121.223 0.085 0.000 2.042 48 L HA -0.145 4.196 4.340 0.002 0.000 0.210 48 L C 2.401 179.409 176.870 0.231 0.000 1.076 48 L CA 1.761 56.642 54.840 0.069 0.000 0.749 48 L CB -0.844 41.063 42.059 -0.255 0.000 0.893 48 L HN 0.292 nan 8.230 nan 0.000 0.432 49 A N -1.477 121.456 122.820 0.188 0.000 1.929 49 A HA -0.174 4.148 4.320 0.002 0.000 0.216 49 A C 2.278 179.951 177.584 0.147 0.000 1.176 49 A CA 1.535 53.736 52.037 0.273 0.000 0.628 49 A CB -0.495 18.618 19.000 0.189 0.000 0.816 49 A HN 0.443 nan 8.150 nan 0.000 0.444 50 M N -0.029 119.648 119.600 0.128 0.000 2.200 50 M HA -0.166 4.316 4.480 0.002 0.000 0.261 50 M C 2.110 178.461 176.300 0.086 0.000 1.074 50 M CA 2.637 57.990 55.300 0.089 0.000 1.098 50 M CB -1.225 31.423 32.600 0.080 0.000 1.268 50 M HN 0.440 nan 8.290 nan 0.000 0.432 51 T N 0.888 115.521 114.554 0.132 0.000 2.714 51 T HA -0.259 4.092 4.350 0.002 0.000 0.268 51 T C 1.759 176.497 174.700 0.063 0.000 1.036 51 T CA 2.086 64.263 62.100 0.128 0.000 1.148 51 T CB -0.473 68.509 68.868 0.191 0.000 0.856 51 T HN 0.438 nan 8.240 nan 0.000 0.462 52 K N 0.999 121.432 120.400 0.055 0.000 2.097 52 K HA -0.188 4.133 4.320 0.002 0.000 0.206 52 K C 2.390 178.957 176.600 -0.054 0.000 1.049 52 K CA 1.725 57.985 56.287 -0.044 0.000 0.933 52 K CB -0.020 32.361 32.500 -0.198 0.000 0.717 52 K HN 0.690 nan 8.250 nan 0.000 0.442 53 E N -0.115 120.072 120.200 -0.021 0.000 2.042 53 E HA -0.110 4.241 4.350 0.002 0.000 0.189 53 E C 2.100 178.692 176.600 -0.015 0.000 0.974 53 E CA -0.005 56.381 56.400 -0.024 0.000 0.806 53 E CB -0.265 29.428 29.700 -0.012 0.000 0.769 53 E HN 0.091 nan 8.360 nan 0.000 0.451 54 R N 0.803 121.301 120.500 -0.003 0.000 2.080 54 R HA -0.023 4.318 4.340 0.002 0.000 0.236 54 R C 1.200 177.493 176.300 -0.010 0.000 1.137 54 R CA 0.332 56.428 56.100 -0.007 0.000 0.943 54 R CB -1.269 29.028 30.300 -0.006 0.000 0.846 54 R HN 0.226 nan 8.270 nan 0.000 0.431 55 L N 1.979 123.199 121.223 -0.004 0.000 2.513 55 L HA -0.064 4.277 4.340 0.002 0.000 0.272 55 L C 0.690 177.559 176.870 -0.002 0.000 1.187 55 L CA 0.805 55.635 54.840 -0.017 0.000 0.895 55 L CB 0.885 42.934 42.059 -0.017 0.000 1.147 55 L HN 0.250 nan 8.230 nan 0.000 0.483 56 S N 1.774 117.481 115.700 0.010 0.000 2.661 56 S HA 0.114 4.585 4.470 0.002 0.000 0.275 56 S C 0.552 175.197 174.600 0.075 0.000 1.075 56 S CA -0.310 57.908 58.200 0.030 0.000 1.251 56 S CB -0.473 62.727 63.200 0.001 0.000 1.167 56 S HN 0.707 nan 8.310 nan 0.000 0.648 57 H N 5.388 124.462 119.070 0.006 0.000 3.216 57 H HA 0.090 4.647 4.556 0.002 0.000 0.283 57 H C -1.555 173.847 175.328 0.124 0.000 0.921 57 H CA -0.202 55.895 56.048 0.082 0.000 1.419 57 H CB 1.115 30.968 29.762 0.151 0.000 1.460 57 H HN 0.153 nan 8.280 nan 0.000 0.553 58 P HA -0.133 nan 4.420 nan 0.000 0.220 58 P C 0.631 178.059 177.300 0.214 0.000 1.144 58 P CA 1.316 64.497 63.100 0.135 0.000 0.800 58 P CB 0.208 31.926 31.700 0.030 0.000 0.772 59 K N -1.760 118.907 120.400 0.446 0.000 2.437 59 K HA 0.169 4.490 4.320 0.002 0.000 0.198 59 K C -0.124 176.425 176.600 -0.085 0.000 1.024 59 K CA -0.112 56.252 56.287 0.129 0.000 1.148 59 K CB -0.117 32.409 32.500 0.043 0.000 0.860 59 K HN 0.117 nan 8.250 nan 0.000 0.515 60 F N 0.121 120.039 119.950 -0.054 0.000 2.546 60 F HA 0.314 4.842 4.527 0.002 0.000 0.320 60 F C -0.066 175.644 175.800 -0.150 0.000 1.076 60 F CA -1.093 56.817 58.000 -0.151 0.000 0.928 60 F CB 1.570 40.505 39.000 -0.110 0.000 1.189 60 F HN -0.329 nan 8.300 nan 0.000 0.465 61 V N 2.196 122.056 119.914 -0.089 0.000 3.074 61 V HA 0.635 4.756 4.120 0.002 0.000 0.314 61 V C -0.593 175.416 176.094 -0.141 0.000 1.117 61 V CA -1.083 61.119 62.300 -0.164 0.000 1.014 61 V CB 2.093 33.657 31.823 -0.432 0.000 1.057 61 V HN 0.722 nan 8.190 nan 0.000 0.438 62 I N 0.361 120.883 120.570 -0.080 0.000 2.493 62 I HA 0.960 5.131 4.170 0.002 0.000 0.298 62 I C -0.340 175.804 176.117 0.046 0.000 0.998 62 I CA -0.658 60.621 61.300 -0.035 0.000 1.137 62 I CB 1.744 39.752 38.000 0.014 0.000 1.310 62 I HN 0.995 nan 8.210 nan 0.000 0.445 63 A N 4.824 127.684 122.820 0.067 0.000 2.401 63 A HA 0.883 5.204 4.320 0.002 0.000 0.310 63 A C -0.180 177.506 177.584 0.170 0.000 1.075 63 A CA -0.393 51.764 52.037 0.201 0.000 0.746 63 A CB 1.492 20.633 19.000 0.235 0.000 1.277 63 A HN 1.154 nan 8.150 nan 0.000 0.425 64 A N 0.912 123.865 122.820 0.222 0.000 2.250 64 A HA 0.677 4.998 4.320 0.002 0.000 0.283 64 A C 0.386 178.043 177.584 0.121 0.000 1.206 64 A CA -0.150 51.993 52.037 0.177 0.000 0.840 64 A CB 0.262 19.386 19.000 0.208 0.000 1.220 64 A HN 0.906 nan 8.150 nan 0.000 0.505 65 Q N -1.375 118.476 119.800 0.085 0.000 3.207 65 Q HA 0.249 4.591 4.340 0.002 0.000 0.224 65 Q C -0.811 175.176 176.000 -0.022 0.000 1.062 65 Q CA -0.967 54.854 55.803 0.029 0.000 0.789 65 Q CB 0.212 28.957 28.738 0.011 0.000 2.631 65 Q HN 0.666 nan 8.270 nan 0.000 0.409 66 N N 1.043 119.696 118.700 -0.079 0.000 2.874 66 N HA 0.118 4.859 4.740 0.002 0.000 0.316 66 N C -0.906 174.512 175.510 -0.153 0.000 1.205 66 N CA 0.067 53.033 53.050 -0.139 0.000 1.180 66 N CB -0.107 38.263 38.487 -0.195 0.000 1.450 66 N HN 0.432 nan 8.380 nan 0.000 0.528 67 A N 0.342 123.094 122.820 -0.114 0.000 3.019 67 A HA 0.402 4.723 4.320 0.002 0.000 0.262 67 A C 1.166 178.651 177.584 -0.165 0.000 1.509 67 A CA -0.576 51.386 52.037 -0.125 0.000 1.159 67 A CB -0.610 18.360 19.000 -0.051 0.000 1.042 67 A HN 0.391 nan 8.150 nan 0.000 0.641 68 G N 0.211 108.917 108.800 -0.156 0.000 2.483 68 G HA2 0.451 4.412 3.960 0.002 0.000 0.248 68 G HA3 0.451 4.412 3.960 0.002 0.000 0.248 68 G C -0.125 174.699 174.900 -0.127 0.000 1.248 68 G CA -0.147 44.865 45.100 -0.146 0.000 0.838 68 G HN 0.757 nan 8.290 nan 0.000 0.566 69 N N -1.070 117.561 118.700 -0.114 0.000 6.310 69 N HA 0.057 4.798 4.740 0.002 0.000 0.178 69 N C 0.705 176.167 175.510 -0.080 0.000 1.030 69 N CA -0.154 52.844 53.050 -0.088 0.000 0.836 69 N CB -0.404 38.029 38.487 -0.090 0.000 1.708 69 N HN 0.653 nan 8.380 nan 0.000 0.601 70 A N 1.294 124.082 122.820 -0.054 0.000 1.874 70 A HA -0.016 4.305 4.320 0.002 0.000 0.214 70 A C 1.245 178.817 177.584 -0.019 0.000 1.189 70 A CA 2.239 54.256 52.037 -0.034 0.000 0.615 70 A CB -0.518 18.469 19.000 -0.021 0.000 0.830 70 A HN 0.782 nan 8.150 nan 0.000 0.443 71 D N 0.400 120.786 120.400 -0.023 0.000 2.117 71 D HA 0.160 4.801 4.640 0.002 0.000 0.198 71 D C 1.544 177.840 176.300 -0.008 0.000 0.982 71 D CA 0.800 54.795 54.000 -0.008 0.000 0.828 71 D CB -0.525 40.267 40.800 -0.014 0.000 0.967 71 D HN 0.471 nan 8.370 nan 0.000 0.464 81 A N 1.108 124.005 122.820 0.129 0.000 1.892 81 A HA -0.236 4.085 4.320 0.002 0.000 0.218 81 A C 2.338 180.027 177.584 0.175 0.000 1.188 81 A CA 2.865 54.993 52.037 0.152 0.000 0.631 81 A CB -0.684 18.369 19.000 0.089 0.000 0.822 81 A HN 0.617 nan 8.150 nan 0.000 0.447 82 S N -0.129 115.664 115.700 0.156 0.000 2.368 82 S HA -0.054 4.417 4.470 0.002 0.000 0.224 82 S C 1.933 176.704 174.600 0.285 0.000 1.029 82 S CA 1.249 59.559 58.200 0.184 0.000 0.988 82 S CB -0.788 62.492 63.200 0.134 0.000 0.838 82 S HN 0.428 nan 8.310 nan 0.000 0.462 83 L N 0.907 122.323 121.223 0.322 0.000 2.043 83 L HA -0.173 4.168 4.340 0.002 0.000 0.212 83 L C 2.918 180.062 176.870 0.456 0.000 1.075 83 L CA 1.923 57.028 54.840 0.442 0.000 0.752 83 L CB -0.450 41.903 42.059 0.489 0.000 0.891 83 L HN 0.347 nan 8.230 nan 0.000 0.432 84 K N 0.054 120.695 120.400 0.403 0.000 2.057 84 K HA -0.216 4.105 4.320 0.002 0.000 0.206 84 K C 1.800 178.486 176.600 0.144 0.000 1.050 84 K CA 1.610 58.011 56.287 0.189 0.000 0.935 84 K CB -0.188 32.419 32.500 0.179 0.000 0.715 84 K HN 0.119 nan 8.250 nan 0.000 0.439 85 D N -0.712 119.802 120.400 0.190 0.000 2.144 85 D HA -0.156 4.485 4.640 0.002 0.000 0.200 85 D C 1.508 177.919 176.300 0.185 0.000 0.978 85 D CA 0.636 54.729 54.000 0.155 0.000 0.833 85 D CB -0.129 40.760 40.800 0.148 0.000 0.961 85 D HN 0.223 nan 8.370 nan 0.000 0.470 86 F N 0.628 120.624 119.950 0.077 0.000 2.546 86 F HA 0.128 4.656 4.527 0.002 0.000 0.298 86 F C 1.310 177.135 175.800 0.041 0.000 1.120 86 F CA 1.369 59.405 58.000 0.060 0.000 1.456 86 F CB -0.058 38.989 39.000 0.079 0.000 1.088 86 F HN 0.071 nan 8.300 nan 0.000 0.572 87 G N 1.459 110.286 108.800 0.046 0.000 2.452 87 G HA2 -0.105 3.856 3.960 0.002 0.000 0.275 87 G HA3 -0.105 3.856 3.960 0.002 0.000 0.275 87 G C -0.841 174.047 174.900 -0.019 0.000 1.131 87 G CA 0.064 45.131 45.100 -0.056 0.000 1.031 87 G HN 0.399 nan 8.290 nan 0.000 0.511 88 V N -0.069 119.925 119.914 0.133 0.000 2.531 88 V HA 0.500 4.621 4.120 0.002 0.000 0.301 88 V C 0.606 176.721 176.094 0.036 0.000 1.034 88 V CA -0.366 62.055 62.300 0.203 0.000 0.865 88 V CB 1.922 33.992 31.823 0.412 0.000 0.995 88 V HN 0.436 nan 8.190 nan 0.000 0.424 89 N N 2.195 120.897 118.700 0.004 0.000 2.166 89 N HA 0.197 4.938 4.740 0.002 0.000 0.213 89 N C -0.628 174.812 175.510 -0.116 0.000 1.222 89 N CA -0.151 52.709 53.050 -0.318 0.000 0.900 89 N CB 0.642 39.028 38.487 -0.170 0.000 1.055 89 N HN 0.610 nan 8.380 nan 0.000 0.515 90 W N 0.991 122.327 121.300 0.060 0.000 2.689 90 W HA 0.643 5.305 4.660 0.002 0.000 0.340 90 W C -0.653 176.060 176.519 0.324 0.000 1.060 90 W CA -0.614 56.833 57.345 0.171 0.000 1.218 90 W CB 1.179 30.683 29.460 0.074 0.000 1.410 90 W HN -0.286 nan 8.180 nan 0.000 0.528 91 I N 2.134 122.962 120.570 0.430 0.000 2.722 91 I HA 0.445 4.616 4.170 0.002 0.000 0.295 91 I C -1.383 174.840 176.117 0.177 0.000 1.161 91 I CA -1.044 60.414 61.300 0.264 0.000 1.032 91 I CB 1.683 39.747 38.000 0.107 0.000 1.244 91 I HN 0.018 nan 8.210 nan 0.000 0.421 92 V N 7.659 127.654 119.914 0.136 0.000 2.348 92 V HA 0.382 4.503 4.120 0.002 0.000 0.270 92 V C -0.323 175.808 176.094 0.063 0.000 1.037 92 V CA -0.407 61.960 62.300 0.112 0.000 0.872 92 V CB 0.824 32.710 31.823 0.106 0.000 1.002 92 V HN 0.356 nan 8.190 nan 0.000 0.464 93 L N 3.307 124.557 121.223 0.046 0.000 2.354 93 L HA 0.813 5.154 4.340 0.002 0.000 0.269 93 L C 0.972 177.860 176.870 0.030 0.000 1.005 93 L CA 0.286 55.134 54.840 0.013 0.000 0.819 93 L CB 1.092 43.132 42.059 -0.031 0.000 1.311 93 L HN 0.817 nan 8.230 nan 0.000 0.423 94 G N 0.325 109.141 108.800 0.026 0.000 2.137 94 G HA2 -0.241 3.720 3.960 0.002 0.000 0.237 94 G HA3 -0.241 3.720 3.960 0.002 0.000 0.237 94 G C 0.456 175.374 174.900 0.030 0.000 1.002 94 G CA 0.189 45.300 45.100 0.019 0.000 0.702 94 G HN 0.770 nan 8.290 nan 0.000 0.515 95 H N 0.749 119.821 119.070 0.002 0.000 2.815 95 H HA 0.333 4.890 4.556 0.002 0.000 0.350 95 H C 1.782 177.137 175.328 0.044 0.000 1.080 95 H CA 0.926 56.984 56.048 0.016 0.000 1.433 95 H CB 1.286 31.066 29.762 0.030 0.000 1.432 95 H HN 0.179 nan 8.280 nan 0.000 0.592 96 S N 3.108 118.640 115.700 -0.281 0.000 2.380 96 S HA -0.186 4.285 4.470 0.002 0.000 0.229 96 S C 1.649 176.380 174.600 0.217 0.000 1.043 96 S CA 1.755 59.922 58.200 -0.054 0.000 1.038 96 S CB -0.022 63.061 63.200 -0.194 0.000 0.872 96 S HN 0.735 nan 8.310 nan 0.000 0.456 97 E N 0.455 120.934 120.200 0.465 0.000 2.097 97 E HA -0.186 4.166 4.350 0.002 0.000 0.196 97 E C 2.432 179.343 176.600 0.518 0.000 1.000 97 E CA 0.973 57.690 56.400 0.527 0.000 0.804 97 E CB -0.261 29.755 29.700 0.525 0.000 0.740 97 E HN 0.404 nan 8.360 nan 0.000 0.454 98 R N 0.721 121.447 120.500 0.378 0.000 2.073 98 R HA -0.047 4.294 4.340 0.002 0.000 0.234 98 R C 2.313 178.779 176.300 0.275 0.000 1.134 98 R CA 1.083 57.346 56.100 0.272 0.000 0.952 98 R CB -0.513 29.844 30.300 0.096 0.000 0.850 98 R HN 0.197 nan 8.270 nan 0.000 0.433 99 R N -1.103 119.521 120.500 0.206 0.000 2.115 99 R HA -0.097 4.244 4.340 0.002 0.000 0.226 99 R C 2.075 178.516 176.300 0.237 0.000 1.100 99 R CA 1.098 57.299 56.100 0.168 0.000 0.980 99 R CB -0.117 30.246 30.300 0.105 0.000 0.875 99 R HN 0.432 nan 8.270 nan 0.000 0.445 100 W N -0.026 121.242 121.300 -0.053 0.000 2.720 100 W HA -0.097 4.564 4.660 0.002 0.000 0.301 100 W C 1.192 177.586 176.519 -0.208 0.000 1.097 100 W CA 0.443 57.662 57.345 -0.210 0.000 1.573 100 W CB -0.223 28.974 29.460 -0.439 0.000 1.160 100 W HN -0.069 nan 8.180 nan 0.000 0.520 101 Y N -0.329 119.943 120.300 -0.047 0.000 2.373 101 Y HA -0.157 4.394 4.550 0.002 0.000 0.293 101 Y C 1.815 177.513 175.900 -0.336 0.000 1.129 101 Y CA 1.479 59.358 58.100 -0.368 0.000 1.226 101 Y CB -1.004 37.260 38.460 -0.328 0.000 1.000 101 Y HN 0.051 nan 8.280 nan 0.000 0.549 102 Y N -1.062 119.267 120.300 0.048 0.000 2.458 102 Y HA 0.335 4.886 4.550 0.002 0.000 0.256 102 Y C 1.783 177.677 175.900 -0.009 0.000 1.159 102 Y CA 0.031 58.145 58.100 0.023 0.000 1.261 102 Y CB 0.260 38.750 38.460 0.050 0.000 1.119 102 Y HN 0.073 nan 8.280 nan 0.000 0.524 103 G N 1.737 110.599 108.800 0.103 0.000 2.323 103 G HA2 -0.302 3.659 3.960 0.002 0.000 0.292 103 G HA3 -0.302 3.659 3.960 0.002 0.000 0.292 103 G C -0.385 174.566 174.900 0.084 0.000 1.040 103 G CA 0.112 45.249 45.100 0.062 0.000 0.942 103 G HN 0.486 nan 8.290 nan 0.000 0.506 104 E N 0.775 121.038 120.200 0.105 0.000 2.283 104 E HA 0.460 4.811 4.350 0.002 0.000 0.278 104 E C 0.975 177.606 176.600 0.053 0.000 1.027 104 E CA 0.011 56.450 56.400 0.067 0.000 0.843 104 E CB 0.833 30.561 29.700 0.047 0.000 1.062 104 E HN 0.436 nan 8.360 nan 0.000 0.401 105 T N -0.449 114.127 114.554 0.036 0.000 2.902 105 T HA 0.130 4.481 4.350 0.002 0.000 0.280 105 T C 0.859 175.570 174.700 0.018 0.000 0.992 105 T CA -0.651 61.466 62.100 0.029 0.000 1.015 105 T CB 0.843 69.726 68.868 0.024 0.000 1.044 105 T HN 0.438 nan 8.240 nan 0.000 0.520 106 N N 0.285 118.993 118.700 0.014 0.000 2.192 106 N HA -0.160 4.581 4.740 0.002 0.000 0.188 106 N C 1.555 177.068 175.510 0.004 0.000 1.013 106 N CA 1.172 54.225 53.050 0.005 0.000 0.863 106 N CB -0.111 38.377 38.487 0.002 0.000 0.990 106 N HN 0.649 nan 8.380 nan 0.000 0.430 107 E N 0.809 121.014 120.200 0.009 0.000 2.107 107 E HA -0.004 4.348 4.350 0.002 0.000 0.191 107 E C 1.917 178.518 176.600 0.001 0.000 0.982 107 E CA 0.496 56.901 56.400 0.008 0.000 0.809 107 E CB -0.015 29.692 29.700 0.012 0.000 0.756 107 E HN 0.341 nan 8.360 nan 0.000 0.459 108 I N 0.178 120.749 120.570 0.001 0.000 2.202 108 I HA -0.232 3.940 4.170 0.002 0.000 0.242 108 I C 2.047 178.155 176.117 -0.016 0.000 1.091 108 I CA 0.887 62.184 61.300 -0.005 0.000 1.368 108 I CB -0.472 37.530 38.000 0.002 0.000 1.058 108 I HN 0.030 nan 8.210 nan 0.000 0.410 109 V N 1.474 121.381 119.914 -0.012 0.000 2.282 109 V HA -0.333 3.788 4.120 0.002 0.000 0.249 109 V C 2.811 178.885 176.094 -0.033 0.000 1.057 109 V CA 2.148 64.435 62.300 -0.022 0.000 1.032 109 V CB -1.100 30.715 31.823 -0.013 0.000 0.645 109 V HN 0.502 nan 8.190 nan 0.000 0.447 110 A N -0.288 122.517 122.820 -0.026 0.000 1.902 110 A HA -0.296 4.026 4.320 0.002 0.000 0.217 110 A C 1.952 179.512 177.584 -0.039 0.000 1.181 110 A CA 2.276 54.294 52.037 -0.031 0.000 0.623 110 A CB -0.760 18.235 19.000 -0.009 0.000 0.818 110 A HN 0.582 nan 8.150 nan 0.000 0.443 111 D N -0.680 119.701 120.400 -0.031 0.000 2.117 111 D HA -0.113 4.528 4.640 0.002 0.000 0.197 111 D C 2.071 178.339 176.300 -0.053 0.000 0.987 111 D CA 1.500 55.479 54.000 -0.035 0.000 0.829 111 D CB -0.025 40.759 40.800 -0.026 0.000 0.961 111 D HN 0.479 nan 8.370 nan 0.000 0.460 112 K N -0.113 120.251 120.400 -0.061 0.000 2.025 112 K HA -0.057 4.265 4.320 0.002 0.000 0.207 112 K C 2.091 178.633 176.600 -0.097 0.000 1.049 112 K CA 0.581 56.818 56.287 -0.084 0.000 0.933 112 K CB -0.182 32.267 32.500 -0.085 0.000 0.714 112 K HN -0.009 nan 8.250 nan 0.000 0.438 113 V N 1.509 121.370 119.914 -0.088 0.000 2.324 113 V HA -0.294 3.827 4.120 0.002 0.000 0.250 113 V C 2.264 178.291 176.094 -0.112 0.000 1.060 113 V CA 2.193 64.430 62.300 -0.105 0.000 1.042 113 V CB -0.634 31.124 31.823 -0.109 0.000 0.650 113 V HN 0.397 nan 8.190 nan 0.000 0.450 114 A N -0.747 122.016 122.820 -0.094 0.000 2.067 114 A HA 0.155 4.476 4.320 0.002 0.000 0.217 114 A C 2.313 179.855 177.584 -0.070 0.000 1.156 114 A CA 1.480 53.465 52.037 -0.087 0.000 0.683 114 A CB -0.412 18.549 19.000 -0.065 0.000 0.808 114 A HN 0.544 nan 8.150 nan 0.000 0.455 115 A N -0.100 122.676 122.820 -0.073 0.000 1.930 115 A HA 0.336 4.658 4.320 0.002 0.000 0.215 115 A C 2.427 179.965 177.584 -0.076 0.000 1.176 115 A CA 1.520 53.517 52.037 -0.068 0.000 0.632 115 A CB -0.844 18.108 19.000 -0.080 0.000 0.819 115 A HN 0.829 nan 8.150 nan 0.000 0.445 116 A N -0.059 122.693 122.820 -0.113 0.000 1.835 116 A HA -0.040 4.281 4.320 0.002 0.000 0.215 116 A C 2.182 179.791 177.584 0.043 0.000 1.199 116 A CA 1.976 53.943 52.037 -0.117 0.000 0.615 116 A CB -1.294 17.616 19.000 -0.150 0.000 0.838 116 A HN 0.468 nan 8.150 nan 0.000 0.444 117 V N 0.181 120.083 119.914 -0.020 0.000 2.250 117 V HA -0.379 3.742 4.120 0.002 0.000 0.253 117 V C 3.016 179.106 176.094 -0.006 0.000 1.065 117 V CA 2.467 64.745 62.300 -0.035 0.000 1.039 117 V CB -1.533 30.221 31.823 -0.114 0.000 0.647 117 V HN 0.664 nan 8.190 nan 0.000 0.446 118 A N -0.362 122.451 122.820 -0.012 0.000 2.076 118 A HA -0.182 4.139 4.320 0.002 0.000 0.220 118 A C 2.205 179.811 177.584 0.036 0.000 1.160 118 A CA 2.127 54.165 52.037 0.002 0.000 0.653 118 A CB -0.501 18.496 19.000 -0.006 0.000 0.801 118 A HN 0.599 nan 8.150 nan 0.000 0.455 119 S N -1.915 113.837 115.700 0.086 0.000 2.556 119 S HA 0.404 4.875 4.470 0.002 0.000 0.216 119 S C 1.320 176.025 174.600 0.174 0.000 0.970 119 S CA 0.639 58.931 58.200 0.154 0.000 0.912 119 S CB 0.328 63.658 63.200 0.218 0.000 0.790 119 S HN 1.617 nan 8.310 nan 0.000 0.504 120 G N 1.019 109.878 108.800 0.098 0.000 2.176 120 G HA2 -0.236 3.725 3.960 0.002 0.000 0.232 120 G HA3 -0.236 3.725 3.960 0.002 0.000 0.232 120 G C -0.035 174.786 174.900 -0.132 0.000 0.986 120 G CA -0.600 44.480 45.100 -0.033 0.000 0.643 120 G HN 0.393 nan 8.290 nan 0.000 0.522 121 F N 1.217 121.101 119.950 -0.110 0.000 2.450 121 F HA 0.621 5.150 4.527 0.002 0.000 0.339 121 F C 1.302 176.931 175.800 -0.285 0.000 1.146 121 F CA -0.181 57.727 58.000 -0.153 0.000 1.267 121 F CB 0.566 39.505 39.000 -0.102 0.000 1.178 121 F HN -0.069 nan 8.300 nan 0.000 0.585 122 M N 2.683 122.047 119.600 -0.393 0.000 2.233 122 M HA 0.395 4.876 4.480 0.002 0.000 0.355 122 M C -0.806 175.202 176.300 -0.486 0.000 1.191 122 M CA -0.478 54.364 55.300 -0.763 0.000 1.101 122 M CB 1.353 32.850 32.600 -1.839 0.000 1.592 122 M HN 0.177 nan 8.290 nan 0.000 0.461 123 V N 4.727 124.421 119.914 -0.367 0.000 2.735 123 V HA 0.534 4.655 4.120 0.002 0.000 0.310 123 V C -0.330 175.726 176.094 -0.062 0.000 1.061 123 V CA -0.660 61.559 62.300 -0.135 0.000 0.913 123 V CB 2.626 34.386 31.823 -0.106 0.000 1.005 123 V HN 0.699 nan 8.190 nan 0.000 0.428 124 I N 3.835 124.440 120.570 0.058 0.000 2.428 124 I HA 0.554 4.725 4.170 0.002 0.000 0.279 124 I C 0.467 176.617 176.117 0.055 0.000 1.040 124 I CA -0.458 60.900 61.300 0.097 0.000 1.171 124 I CB 1.410 39.524 38.000 0.190 0.000 1.312 124 I HN 0.666 nan 8.210 nan 0.000 0.470 125 A N 5.786 128.615 122.820 0.015 0.000 2.354 125 A HA 0.486 4.808 4.320 0.002 0.000 0.281 125 A C -0.075 177.512 177.584 0.006 0.000 1.174 125 A CA -0.235 51.800 52.037 -0.003 0.000 0.828 125 A CB 0.077 19.055 19.000 -0.037 0.000 1.099 125 A HN 0.771 nan 8.150 nan 0.000 0.516 126 C N 2.653 121.951 119.300 -0.003 0.000 2.370 126 C HA 0.818 5.279 4.460 0.002 0.000 0.354 126 C C 0.232 175.190 174.990 -0.053 0.000 1.218 126 C CA -0.290 58.705 59.018 -0.039 0.000 2.154 126 C CB -0.374 27.314 27.740 -0.086 0.000 2.391 126 C HN 0.822 nan 8.230 nan 0.000 0.540 127 I N -0.148 120.386 120.570 -0.059 0.000 3.004 127 I HA 0.988 5.159 4.170 0.002 0.000 0.305 127 I C -0.356 175.745 176.117 -0.026 0.000 1.312 127 I CA -0.340 60.943 61.300 -0.028 0.000 0.992 127 I CB 2.039 40.044 38.000 0.008 0.000 1.282 127 I HN 0.967 nan 8.210 nan 0.000 0.449 128 G N 1.904 110.707 108.800 0.005 0.000 2.376 128 G HA2 0.426 4.388 3.960 0.002 0.000 0.302 128 G HA3 0.426 4.388 3.960 0.002 0.000 0.302 128 G C -2.213 172.688 174.900 0.003 0.000 1.586 128 G CA -0.617 44.468 45.100 -0.025 0.000 0.907 128 G HN 1.011 nan 8.290 nan 0.000 0.655 129 E N 0.174 120.421 120.200 0.078 0.000 2.207 129 E HA 0.678 5.029 4.350 0.002 0.000 0.270 129 E C 0.387 177.081 176.600 0.156 0.000 0.927 129 E CA -0.214 56.258 56.400 0.120 0.000 0.799 129 E CB 1.626 31.449 29.700 0.205 0.000 1.172 129 E HN 0.807 nan 8.360 nan 0.000 0.404 130 T N 0.580 115.215 114.554 0.136 0.000 2.828 130 T HA 0.079 4.431 4.350 0.002 0.000 0.290 130 T C 1.480 176.354 174.700 0.291 0.000 1.019 130 T CA -0.839 61.356 62.100 0.158 0.000 1.031 130 T CB 0.678 69.561 68.868 0.025 0.000 1.001 130 T HN 0.541 nan 8.240 nan 0.000 0.531 131 L N 0.428 121.806 121.223 0.257 0.000 2.021 131 L HA -0.189 4.152 4.340 0.002 0.000 0.215 131 L C 2.621 179.457 176.870 -0.056 0.000 1.074 131 L CA 2.201 57.041 54.840 -0.001 0.000 0.760 131 L CB -0.998 41.058 42.059 -0.005 0.000 0.889 131 L HN 0.967 nan 8.230 nan 0.000 0.433 132 Q N 0.173 119.964 119.800 -0.015 0.000 2.016 132 Q HA -0.253 4.089 4.340 0.002 0.000 0.200 132 Q C 1.915 177.913 176.000 -0.004 0.000 0.978 132 Q CA 1.930 57.720 55.803 -0.022 0.000 0.833 132 Q CB -0.093 28.633 28.738 -0.020 0.000 0.895 132 Q HN 0.621 nan 8.270 nan 0.000 0.427 133 E N -0.122 120.093 120.200 0.026 0.000 2.265 133 E HA -0.210 4.141 4.350 0.002 0.000 0.196 133 E C 2.004 178.633 176.600 0.049 0.000 0.996 133 E CA 1.034 57.457 56.400 0.039 0.000 0.832 133 E CB 0.019 29.756 29.700 0.062 0.000 0.756 133 E HN 0.161 nan 8.360 nan 0.000 0.491 134 R N 1.284 121.814 120.500 0.050 0.000 2.066 134 R HA -0.052 4.289 4.340 0.002 0.000 0.224 134 R C 1.730 178.009 176.300 -0.035 0.000 1.122 134 R CA 1.445 57.568 56.100 0.039 0.000 0.974 134 R CB -0.151 30.197 30.300 0.080 0.000 0.871 134 R HN 0.039 nan 8.270 nan 0.000 0.435 135 E N 0.511 120.662 120.200 -0.081 0.000 2.049 135 E HA -0.182 4.169 4.350 0.002 0.000 0.198 135 E C 1.545 178.120 176.600 -0.042 0.000 1.007 135 E CA 2.028 58.379 56.400 -0.082 0.000 0.809 135 E CB -0.142 29.506 29.700 -0.087 0.000 0.749 135 E HN 0.541 nan 8.360 nan 0.000 0.450 136 S N -0.144 115.542 115.700 -0.023 0.000 2.584 136 S HA 0.029 4.500 4.470 0.002 0.000 0.240 136 S C 1.327 175.926 174.600 -0.002 0.000 0.975 136 S CA 0.395 58.589 58.200 -0.010 0.000 0.949 136 S CB -0.253 62.945 63.200 -0.002 0.000 0.761 136 S HN 0.445 nan 8.310 nan 0.000 0.536 137 G N 2.022 110.822 108.800 -0.001 0.000 2.350 137 G HA2 -0.282 3.680 3.960 0.002 0.000 0.298 137 G HA3 -0.282 3.680 3.960 0.002 0.000 0.298 137 G C 0.325 175.237 174.900 0.020 0.000 1.037 137 G CA 0.095 45.202 45.100 0.010 0.000 1.074 137 G HN 0.584 nan 8.290 nan 0.000 0.511 138 R N -0.622 119.896 120.500 0.030 0.000 2.629 138 R HA 0.156 4.497 4.340 0.002 0.000 0.386 138 R C 1.895 178.221 176.300 0.043 0.000 1.071 138 R CA 0.411 56.530 56.100 0.030 0.000 1.104 138 R CB 0.174 30.490 30.300 0.025 0.000 1.370 138 R HN 0.342 nan 8.270 nan 0.000 0.574 139 T N 1.082 115.672 114.554 0.060 0.000 2.652 139 T HA -0.200 4.151 4.350 0.002 0.000 0.267 139 T C 2.060 176.778 174.700 0.030 0.000 1.039 139 T CA 1.826 63.975 62.100 0.081 0.000 1.153 139 T CB -0.043 68.903 68.868 0.129 0.000 0.863 139 T HN 0.362 nan 8.240 nan 0.000 0.428 140 A N 0.996 123.821 122.820 0.007 0.000 1.933 140 A HA -0.017 4.304 4.320 0.002 0.000 0.218 140 A C 2.600 180.167 177.584 -0.029 0.000 1.175 140 A CA 1.296 53.320 52.037 -0.023 0.000 0.628 140 A CB -0.982 18.011 19.000 -0.012 0.000 0.814 140 A HN 0.360 nan 8.150 nan 0.000 0.444 141 V N -0.299 119.611 119.914 -0.007 0.000 2.237 141 V HA -0.252 3.869 4.120 0.002 0.000 0.245 141 V C 2.545 178.625 176.094 -0.022 0.000 1.046 141 V CA 2.036 64.331 62.300 -0.008 0.000 1.007 141 V CB -1.184 30.642 31.823 0.006 0.000 0.638 141 V HN 0.362 nan 8.190 nan 0.000 0.445 142 V N -0.145 119.766 119.914 -0.005 0.000 2.214 142 V HA -0.295 3.826 4.120 0.002 0.000 0.247 142 V C 2.446 178.522 176.094 -0.030 0.000 1.051 142 V CA 2.352 64.651 62.300 -0.002 0.000 1.003 142 V CB -0.810 31.032 31.823 0.031 0.000 0.635 142 V HN 0.374 nan 8.190 nan 0.000 0.447 143 V N -0.196 119.702 119.914 -0.027 0.000 2.278 143 V HA -0.314 3.807 4.120 0.002 0.000 0.251 143 V C 2.326 178.315 176.094 -0.176 0.000 1.062 143 V CA 2.412 64.672 62.300 -0.067 0.000 1.038 143 V CB -0.593 31.175 31.823 -0.091 0.000 0.646 143 V HN 0.467 nan 8.190 nan 0.000 0.447 144 L N -0.737 120.356 121.223 -0.217 0.000 2.141 144 L HA -0.155 4.186 4.340 0.002 0.000 0.209 144 L C 2.528 179.166 176.870 -0.386 0.000 1.094 144 L CA 1.771 56.365 54.840 -0.409 0.000 0.763 144 L CB -0.986 40.898 42.059 -0.292 0.000 0.908 144 L HN 0.405 nan 8.230 nan 0.000 0.437 145 T N -0.511 113.929 114.554 -0.189 0.000 2.668 145 T HA -0.193 4.159 4.350 0.002 0.000 0.262 145 T C 1.852 176.481 174.700 -0.118 0.000 1.045 145 T CA 1.373 63.407 62.100 -0.110 0.000 1.152 145 T CB -0.256 68.584 68.868 -0.047 0.000 0.864 145 T HN 0.422 nan 8.240 nan 0.000 0.419 146 Q N 0.605 120.341 119.800 -0.106 0.000 2.096 146 Q HA -0.116 4.225 4.340 0.002 0.000 0.208 146 Q C 2.363 178.300 176.000 -0.105 0.000 0.993 146 Q CA 1.589 57.344 55.803 -0.080 0.000 0.862 146 Q CB -0.572 28.137 28.738 -0.049 0.000 0.915 146 Q HN 0.470 nan 8.270 nan 0.000 0.416 147 I N 0.737 121.186 120.570 -0.200 0.000 2.202 147 I HA -0.235 3.936 4.170 0.002 0.000 0.242 147 I C 2.217 178.197 176.117 -0.228 0.000 1.091 147 I CA 1.129 62.287 61.300 -0.238 0.000 1.368 147 I CB -0.208 37.558 38.000 -0.389 0.000 1.058 147 I HN 0.229 nan 8.210 nan 0.000 0.410 148 A N 0.491 123.085 122.820 -0.376 0.000 2.076 148 A HA -0.169 4.153 4.320 0.002 0.000 0.220 148 A C 2.344 179.991 177.584 0.104 0.000 1.160 148 A CA 1.681 53.704 52.037 -0.024 0.000 0.653 148 A CB -0.824 18.232 19.000 0.094 0.000 0.801 148 A HN 0.589 nan 8.150 nan 0.000 0.455 149 A N -0.298 122.537 122.820 0.025 0.000 1.930 149 A HA 0.086 4.407 4.320 0.002 0.000 0.215 149 A C 2.047 179.665 177.584 0.056 0.000 1.176 149 A CA 1.246 53.309 52.037 0.042 0.000 0.632 149 A CB -0.397 18.611 19.000 0.014 0.000 0.819 149 A HN 0.464 nan 8.150 nan 0.000 0.445 150 I N -0.253 120.347 120.570 0.050 0.000 2.162 150 I HA -0.193 3.978 4.170 0.002 0.000 0.238 150 I C 2.992 179.178 176.117 0.114 0.000 1.076 150 I CA 1.011 62.334 61.300 0.039 0.000 1.353 150 I CB -0.422 37.579 38.000 0.001 0.000 1.063 150 I HN 0.303 nan 8.210 nan 0.000 0.408 151 A N 0.818 123.814 122.820 0.293 0.000 1.927 151 A HA -0.335 3.986 4.320 0.002 0.000 0.220 151 A C 2.388 180.189 177.584 0.362 0.000 1.185 151 A CA 2.315 54.688 52.037 0.561 0.000 0.639 151 A CB -0.789 18.727 19.000 0.860 0.000 0.820 151 A HN 0.411 nan 8.150 nan 0.000 0.451 152 K N -0.330 120.227 120.400 0.262 0.000 2.160 152 K HA -0.201 4.120 4.320 0.002 0.000 0.206 152 K C 1.580 178.251 176.600 0.119 0.000 1.047 152 K CA 1.965 58.357 56.287 0.174 0.000 0.930 152 K CB -0.139 32.443 32.500 0.137 0.000 0.720 152 K HN 0.418 nan 8.250 nan 0.000 0.450 153 K N 0.055 120.509 120.400 0.090 0.000 2.393 153 K HA 0.204 4.526 4.320 0.002 0.000 0.193 153 K C 0.471 177.085 176.600 0.023 0.000 1.026 153 K CA -0.072 56.240 56.287 0.041 0.000 1.064 153 K CB 0.328 32.834 32.500 0.009 0.000 0.833 153 K HN 0.063 nan 8.250 nan 0.000 0.521 154 L N 0.740 121.991 121.223 0.047 0.000 2.431 154 L HA 0.308 4.649 4.340 0.002 0.000 0.260 154 L C -0.186 176.762 176.870 0.130 0.000 1.098 154 L CA -0.631 54.204 54.840 -0.009 0.000 0.800 154 L CB 1.217 43.174 42.059 -0.170 0.000 1.210 154 L HN -0.052 nan 8.230 nan 0.000 0.465 155 K N 0.124 120.587 120.400 0.104 0.000 2.318 155 K HA 0.246 4.567 4.320 0.002 0.000 0.249 155 K C 0.182 176.987 176.600 0.342 0.000 0.942 155 K CA -0.819 55.574 56.287 0.176 0.000 0.808 155 K CB 2.360 34.911 32.500 0.084 0.000 1.189 155 K HN 0.317 nan 8.250 nan 0.000 0.428 156 K N 1.389 121.980 120.400 0.319 0.000 2.218 156 K HA -0.236 4.085 4.320 0.002 0.000 0.205 156 K C 1.481 178.287 176.600 0.343 0.000 1.046 156 K CA 1.891 58.383 56.287 0.342 0.000 0.933 156 K CB -0.057 32.506 32.500 0.106 0.000 0.728 156 K HN 0.718 nan 8.250 nan 0.000 0.454 157 A N 1.225 124.168 122.820 0.205 0.000 1.930 157 A HA -0.109 4.212 4.320 0.002 0.000 0.215 157 A C 1.490 179.128 177.584 0.089 0.000 1.176 157 A CA 1.476 53.586 52.037 0.122 0.000 0.632 157 A CB -0.281 18.758 19.000 0.065 0.000 0.819 157 A HN 0.362 nan 8.150 nan 0.000 0.445 158 D N -0.588 119.833 120.400 0.036 0.000 2.182 158 D HA -0.194 4.447 4.640 0.002 0.000 0.201 158 D C 1.394 177.561 176.300 -0.222 0.000 0.986 158 D CA 0.941 54.865 54.000 -0.127 0.000 0.847 158 D CB -0.532 40.139 40.800 -0.215 0.000 0.942 158 D HN 0.722 nan 8.370 nan 0.000 0.467 159 W N 1.748 123.046 121.300 -0.004 0.000 2.359 159 W HA -0.091 4.570 4.660 0.002 0.000 0.275 159 W C 2.416 178.926 176.519 -0.015 0.000 1.217 159 W CA 1.062 58.407 57.345 -0.001 0.000 1.196 159 W CB -0.497 28.970 29.460 0.011 0.000 1.129 159 W HN -0.030 nan 8.180 nan 0.000 0.566 160 A N -0.044 122.837 122.820 0.102 0.000 2.168 160 A HA -0.092 4.230 4.320 0.002 0.000 0.215 160 A C 1.848 179.411 177.584 -0.035 0.000 1.152 160 A CA 1.041 53.108 52.037 0.051 0.000 0.716 160 A CB -0.278 18.746 19.000 0.040 0.000 0.794 160 A HN 0.163 nan 8.150 nan 0.000 0.465 161 K N -0.202 120.137 120.400 -0.102 0.000 2.358 161 K HA 0.181 4.502 4.320 0.002 0.000 0.200 161 K C 0.189 176.657 176.600 -0.219 0.000 1.030 161 K CA 0.423 56.600 56.287 -0.184 0.000 1.097 161 K CB 0.398 32.788 32.500 -0.184 0.000 0.862 161 K HN 0.430 nan 8.250 nan 0.000 0.534 162 V N -1.147 118.666 119.914 -0.168 0.000 2.483 162 V HA 0.609 4.731 4.120 0.002 0.000 0.295 162 V C -0.105 175.967 176.094 -0.037 0.000 1.035 162 V CA -0.879 61.323 62.300 -0.163 0.000 0.896 162 V CB 1.933 33.571 31.823 -0.309 0.000 0.986 162 V HN -0.204 nan 8.190 nan 0.000 0.447 163 V N 5.478 125.381 119.914 -0.019 0.000 2.628 163 V HA 0.576 4.698 4.120 0.002 0.000 0.306 163 V C -0.288 175.843 176.094 0.061 0.000 1.045 163 V CA -0.601 61.736 62.300 0.062 0.000 0.905 163 V CB 1.867 33.763 31.823 0.121 0.000 0.997 163 V HN 0.790 nan 8.190 nan 0.000 0.436 164 I N 3.133 123.747 120.570 0.072 0.000 2.377 164 I HA 0.657 4.828 4.170 0.002 0.000 0.293 164 I C 0.363 176.500 176.117 0.034 0.000 0.987 164 I CA -0.474 60.855 61.300 0.048 0.000 1.185 164 I CB 1.518 39.544 38.000 0.043 0.000 1.341 164 I HN 0.721 nan 8.210 nan 0.000 0.455 165 A N 6.728 129.565 122.820 0.028 0.000 2.273 165 A HA 0.451 4.772 4.320 0.002 0.000 0.315 165 A C -1.164 176.420 177.584 -0.000 0.000 1.256 165 A CA -0.482 51.567 52.037 0.019 0.000 0.851 165 A CB 0.433 19.448 19.000 0.025 0.000 1.172 165 A HN 0.582 nan 8.150 nan 0.000 0.508 166 Y N 2.350 122.591 120.300 -0.098 0.000 2.367 166 Y HA 0.507 5.059 4.550 0.002 0.000 0.342 166 Y C -0.268 175.561 175.900 -0.119 0.000 0.979 166 Y CA -0.442 57.609 58.100 -0.081 0.000 1.161 166 Y CB 0.800 39.226 38.460 -0.056 0.000 1.155 166 Y HN 0.682 nan 8.280 nan 0.000 0.503 167 E N 8.547 128.230 120.200 -0.860 0.000 2.283 167 E HA 0.248 4.599 4.350 0.002 0.000 0.258 167 E C -2.868 173.142 176.600 -0.983 0.000 0.893 167 E CA -2.464 53.360 56.400 -0.959 0.000 0.798 167 E CB 1.458 30.791 29.700 -0.613 0.000 1.242 167 E HN 0.434 nan 8.360 nan 0.000 0.414 168 P HA -0.049 nan 4.420 nan 0.000 0.264 168 P C 1.177 177.921 177.300 -0.926 0.000 1.229 168 P CA 0.034 62.554 63.100 -0.966 0.000 0.780 168 P CB 0.902 31.710 31.700 -1.487 0.000 0.808 169 V N 4.723 124.333 119.914 -0.507 0.000 2.313 169 V HA -0.241 3.880 4.120 0.002 0.000 0.253 169 V C 2.121 178.082 176.094 -0.221 0.000 1.070 169 V CA 2.308 64.421 62.300 -0.312 0.000 1.057 169 V CB -1.324 30.385 31.823 -0.189 0.000 0.653 169 V HN 0.715 nan 8.190 nan 0.000 0.450 170 W N 0.106 121.351 121.300 -0.093 0.000 2.632 170 W HA 0.116 4.777 4.660 0.002 0.000 0.248 170 W C 1.681 178.183 176.519 -0.027 0.000 1.259 170 W CA 0.775 58.085 57.345 -0.058 0.000 1.288 170 W CB -0.680 28.759 29.460 -0.036 0.000 1.136 170 W HN 0.348 nan 8.180 nan 0.000 0.640 171 A N 0.723 123.311 122.820 -0.388 0.000 2.390 171 A HA 0.281 4.602 4.320 0.002 0.000 0.232 171 A C 0.689 178.167 177.584 -0.176 0.000 1.233 171 A CA -0.330 51.536 52.037 -0.283 0.000 0.907 171 A CB -0.437 18.159 19.000 -0.674 0.000 0.967 171 A HN 0.179 nan 8.150 nan 0.000 0.512 172 I N 1.025 121.486 120.570 -0.182 0.000 2.311 172 I HA 0.333 4.504 4.170 0.002 0.000 0.297 172 I C 1.435 177.549 176.117 -0.004 0.000 1.131 172 I CA 0.817 62.055 61.300 -0.103 0.000 1.289 172 I CB 0.135 38.069 38.000 -0.109 0.000 1.446 172 I HN 0.394 nan 8.210 nan 0.000 0.524 173 G N 3.991 112.803 108.800 0.020 0.000 2.162 173 G HA2 -0.352 3.609 3.960 0.002 0.000 0.260 173 G HA3 -0.352 3.609 3.960 0.002 0.000 0.260 173 G C 0.906 175.841 174.900 0.059 0.000 0.976 173 G CA 0.773 45.904 45.100 0.051 0.000 0.655 173 G HN 0.647 nan 8.290 nan 0.000 0.533 174 T N -2.881 111.711 114.554 0.063 0.000 3.057 174 T HA 0.428 4.779 4.350 0.002 0.000 0.254 174 T C 2.323 177.077 174.700 0.089 0.000 1.094 174 T CA 1.598 63.748 62.100 0.084 0.000 1.088 174 T CB 0.325 69.263 68.868 0.116 0.000 0.934 174 T HN 2.177 nan 8.240 nan 0.000 0.497 175 G N 1.200 110.053 108.800 0.088 0.000 2.131 175 G HA2 -0.188 3.773 3.960 0.002 0.000 0.223 175 G HA3 -0.188 3.773 3.960 0.002 0.000 0.223 175 G C -0.040 174.930 174.900 0.117 0.000 0.990 175 G CA -0.068 45.085 45.100 0.089 0.000 0.671 175 G HN 0.568 nan 8.290 nan 0.000 0.521 176 K N 1.312 121.808 120.400 0.160 0.000 2.484 176 K HA 0.473 4.794 4.320 0.002 0.000 0.226 176 K C 0.708 177.480 176.600 0.287 0.000 1.031 176 K CA -0.399 56.038 56.287 0.249 0.000 1.026 176 K CB 1.464 34.182 32.500 0.364 0.000 1.412 176 K HN 0.229 nan 8.250 nan 0.000 0.492 177 V N 1.299 121.349 119.914 0.226 0.000 2.924 177 V HA 0.215 4.337 4.120 0.002 0.000 0.305 177 V C 0.902 177.164 176.094 0.279 0.000 1.073 177 V CA -0.947 61.488 62.300 0.226 0.000 1.098 177 V CB 0.846 32.761 31.823 0.154 0.000 1.000 177 V HN 0.654 nan 8.190 nan 0.000 0.484 178 A N 2.794 125.745 122.820 0.218 0.000 2.425 178 A HA 0.517 4.838 4.320 0.002 0.000 0.242 178 A C 0.817 178.443 177.584 0.068 0.000 1.077 178 A CA 0.351 52.521 52.037 0.221 0.000 0.781 178 A CB -0.001 19.030 19.000 0.050 0.000 1.020 178 A HN 1.278 nan 8.150 nan 0.000 0.494 179 T N -0.179 114.437 114.554 0.105 0.000 2.913 179 T HA 0.375 4.726 4.350 0.002 0.000 0.297 179 T C -1.742 172.931 174.700 -0.044 0.000 1.029 179 T CA -1.259 60.857 62.100 0.027 0.000 1.104 179 T CB 0.756 69.649 68.868 0.042 0.000 0.964 179 T HN 0.368 nan 8.240 nan 0.000 0.532 180 P HA -0.223 nan 4.420 nan 0.000 0.218 180 P C 1.687 178.937 177.300 -0.084 0.000 1.150 180 P CA 1.277 64.315 63.100 -0.103 0.000 0.841 180 P CB -0.004 31.660 31.700 -0.059 0.000 0.784 181 Q N -0.002 119.775 119.800 -0.037 0.000 2.119 181 Q HA -0.155 4.186 4.340 0.002 0.000 0.201 181 Q C 2.024 178.025 176.000 0.001 0.000 0.972 181 Q CA 1.423 57.214 55.803 -0.020 0.000 0.847 181 Q CB -1.178 27.557 28.738 -0.004 0.000 0.903 181 Q HN 0.500 nan 8.270 nan 0.000 0.433 182 Q N 0.963 120.784 119.800 0.035 0.000 2.123 182 Q HA 0.064 4.405 4.340 0.002 0.000 0.199 182 Q C 2.167 178.230 176.000 0.105 0.000 0.966 182 Q CA 1.305 57.171 55.803 0.105 0.000 0.845 182 Q CB -0.320 28.549 28.738 0.219 0.000 0.907 182 Q HN 0.415 nan 8.270 nan 0.000 0.439 183 A N 1.342 124.168 122.820 0.009 0.000 1.873 183 A HA -0.263 4.058 4.320 0.002 0.000 0.215 183 A C 2.172 179.683 177.584 -0.122 0.000 1.186 183 A CA 1.658 53.676 52.037 -0.033 0.000 0.616 183 A CB -0.564 18.201 19.000 -0.392 0.000 0.823 183 A HN 0.296 nan 8.150 nan 0.000 0.442 184 Q N 0.605 120.314 119.800 -0.151 0.000 2.061 184 Q HA -0.238 4.103 4.340 0.002 0.000 0.204 184 Q C 2.003 177.986 176.000 -0.028 0.000 0.984 184 Q CA 2.533 58.270 55.803 -0.110 0.000 0.846 184 Q CB -0.476 28.206 28.738 -0.093 0.000 0.902 184 Q HN 0.783 nan 8.270 nan 0.000 0.421 185 E N -0.563 119.626 120.200 -0.018 0.000 2.058 185 E HA -0.247 4.104 4.350 0.002 0.000 0.194 185 E C 1.781 178.366 176.600 -0.025 0.000 0.997 185 E CA 1.489 57.884 56.400 -0.010 0.000 0.801 185 E CB -0.413 29.289 29.700 0.004 0.000 0.746 185 E HN 0.414 nan 8.360 nan 0.000 0.450 186 A N 1.107 123.894 122.820 -0.056 0.000 1.898 186 A HA -0.176 4.145 4.320 0.002 0.000 0.216 186 A C 2.039 179.536 177.584 -0.144 0.000 1.181 186 A CA 1.546 53.454 52.037 -0.216 0.000 0.620 186 A CB -1.002 17.648 19.000 -0.584 0.000 0.819 186 A HN 0.471 nan 8.150 nan 0.000 0.442 187 H N -0.849 118.117 119.070 -0.173 0.000 2.387 187 H HA -0.063 4.494 4.556 0.002 0.000 0.299 187 H C 2.560 177.846 175.328 -0.070 0.000 1.090 187 H CA 0.850 56.843 56.048 -0.092 0.000 1.332 187 H CB 0.052 29.800 29.762 -0.023 0.000 1.386 187 H HN 0.575 nan 8.280 nan 0.000 0.516 188 A N 1.589 124.447 122.820 0.064 0.000 1.877 188 A HA -0.161 4.160 4.320 0.002 0.000 0.216 188 A C 2.466 180.056 177.584 0.009 0.000 1.186 188 A CA 1.611 53.663 52.037 0.025 0.000 0.620 188 A CB -0.782 18.225 19.000 0.011 0.000 0.822 188 A HN 0.418 nan 8.150 nan 0.000 0.443 189 L N -1.062 120.153 121.223 -0.013 0.000 2.131 189 L HA -0.071 4.271 4.340 0.002 0.000 0.210 189 L C 2.119 178.991 176.870 0.004 0.000 1.092 189 L CA 1.809 56.646 54.840 -0.005 0.000 0.759 189 L CB -0.756 41.290 42.059 -0.022 0.000 0.903 189 L HN 0.348 nan 8.230 nan 0.000 0.435 190 I N -0.178 120.361 120.570 -0.051 0.000 2.113 190 I HA -0.250 3.921 4.170 0.002 0.000 0.238 190 I C 2.961 179.105 176.117 0.045 0.000 1.070 190 I CA 1.704 62.975 61.300 -0.049 0.000 1.332 190 I CB -0.560 37.365 38.000 -0.124 0.000 1.044 190 I HN 0.258 nan 8.210 nan 0.000 0.402 191 R N 1.010 121.523 120.500 0.022 0.000 2.096 191 R HA -0.239 4.103 4.340 0.002 0.000 0.240 191 R C 2.661 178.988 176.300 0.045 0.000 1.139 191 R CA 2.315 58.434 56.100 0.031 0.000 0.952 191 R CB -0.314 29.998 30.300 0.019 0.000 0.854 191 R HN 0.541 nan 8.270 nan 0.000 0.436 192 S N -0.673 115.059 115.700 0.054 0.000 2.370 192 S HA -0.228 4.243 4.470 0.002 0.000 0.226 192 S C 1.814 176.475 174.600 0.102 0.000 1.033 192 S CA 1.220 59.451 58.200 0.052 0.000 1.011 192 S CB -0.771 62.458 63.200 0.048 0.000 0.852 192 S HN 0.660 nan 8.310 nan 0.000 0.457 193 W N 1.796 123.053 121.300 -0.071 0.000 2.358 193 W HA -0.090 4.571 4.660 0.002 0.000 0.303 193 W C 2.043 178.492 176.519 -0.116 0.000 1.208 193 W CA 1.527 58.827 57.345 -0.076 0.000 1.274 193 W CB -0.336 29.089 29.460 -0.058 0.000 1.138 193 W HN 0.154 nan 8.180 nan 0.000 0.515 194 V N -0.049 120.025 119.914 0.266 0.000 2.261 194 V HA -0.348 3.773 4.120 0.002 0.000 0.246 194 V C 2.449 178.408 176.094 -0.226 0.000 1.047 194 V CA 2.168 64.444 62.300 -0.041 0.000 1.015 194 V CB -1.494 30.284 31.823 -0.075 0.000 0.642 194 V HN 0.284 nan 8.190 nan 0.000 0.446 195 S N 0.170 115.792 115.700 -0.129 0.000 2.381 195 S HA -0.284 4.187 4.470 0.002 0.000 0.230 195 S C 2.319 176.812 174.600 -0.179 0.000 1.052 195 S CA 2.519 60.638 58.200 -0.135 0.000 1.068 195 S CB -0.405 62.748 63.200 -0.079 0.000 0.918 195 S HN 0.829 nan 8.310 nan 0.000 0.448 196 S N 0.504 116.083 115.700 -0.201 0.000 2.362 196 S HA 0.044 4.515 4.470 0.002 0.000 0.221 196 S C 1.817 176.215 174.600 -0.336 0.000 1.032 196 S CA 0.555 58.616 58.200 -0.231 0.000 0.973 196 S CB -0.283 62.802 63.200 -0.192 0.000 0.849 196 S HN 0.454 nan 8.310 nan 0.000 0.465 197 K N 0.672 120.748 120.400 -0.540 0.000 2.166 197 K HA 0.212 4.533 4.320 0.002 0.000 0.201 197 K C 2.017 178.313 176.600 -0.507 0.000 1.052 197 K CA 0.570 56.466 56.287 -0.651 0.000 0.969 197 K CB -0.277 31.484 32.500 -1.232 0.000 0.761 197 K HN 0.410 nan 8.250 nan 0.000 0.459 198 I N -0.107 120.154 120.570 -0.515 0.000 2.522 198 I HA 0.140 4.311 4.170 0.002 0.000 0.240 198 I C 1.297 177.223 176.117 -0.317 0.000 1.078 198 I CA 0.798 61.823 61.300 -0.459 0.000 1.422 198 I CB -1.134 36.418 38.000 -0.748 0.000 1.188 198 I HN 0.127 nan 8.210 nan 0.000 0.442 199 G N -1.016 107.612 108.800 -0.288 0.000 2.356 199 G HA2 0.499 4.460 3.960 0.002 0.000 0.294 199 G HA3 0.499 4.460 3.960 0.002 0.000 0.294 199 G C -0.223 174.582 174.900 -0.158 0.000 1.423 199 G CA 0.065 45.051 45.100 -0.190 0.000 0.806 199 G HN 0.231 nan 8.290 nan 0.000 0.527 200 A N -0.731 122.023 122.820 -0.109 0.000 2.063 200 A HA 0.267 4.588 4.320 0.002 0.000 0.211 200 A C 1.822 179.368 177.584 -0.063 0.000 1.177 200 A CA 1.988 53.976 52.037 -0.082 0.000 0.759 200 A CB -0.194 18.768 19.000 -0.064 0.000 0.857 200 A HN 0.731 nan 8.150 nan 0.000 0.468 201 D N 0.089 120.453 120.400 -0.060 0.000 2.137 201 D HA -0.088 4.553 4.640 0.002 0.000 0.202 201 D C 1.686 177.965 176.300 -0.035 0.000 0.970 201 D CA 1.373 55.351 54.000 -0.038 0.000 0.837 201 D CB -1.000 39.783 40.800 -0.028 0.000 0.981 201 D HN 0.142 nan 8.370 nan 0.000 0.475 202 V N 1.458 121.331 119.914 -0.069 0.000 2.255 202 V HA -0.249 3.872 4.120 0.002 0.000 0.247 202 V C 2.815 178.874 176.094 -0.059 0.000 1.051 202 V CA 2.170 64.426 62.300 -0.072 0.000 1.018 202 V CB -1.081 30.608 31.823 -0.222 0.000 0.641 202 V HN 0.403 nan 8.190 nan 0.000 0.445 203 A N 0.251 123.010 122.820 -0.100 0.000 1.940 203 A HA -0.115 4.207 4.320 0.002 0.000 0.219 203 A C 2.312 179.885 177.584 -0.018 0.000 1.176 203 A CA 2.001 53.998 52.037 -0.066 0.000 0.631 203 A CB -1.041 17.911 19.000 -0.080 0.000 0.814 203 A HN 0.579 nan 8.150 nan 0.000 0.446 204 G N -1.370 107.420 108.800 -0.016 0.000 2.712 204 G HA2 0.053 4.014 3.960 0.002 0.000 0.212 204 G HA3 0.053 4.014 3.960 0.002 0.000 0.212 204 G C 1.198 176.107 174.900 0.015 0.000 1.142 204 G CA 0.703 45.802 45.100 -0.002 0.000 0.789 204 G HN 0.608 nan 8.290 nan 0.000 0.535 205 E N -0.954 119.260 120.200 0.024 0.000 2.481 205 E HA 0.219 4.570 4.350 0.002 0.000 0.198 205 E C -0.011 176.626 176.600 0.063 0.000 1.027 205 E CA -0.533 55.893 56.400 0.042 0.000 0.900 205 E CB 0.405 30.133 29.700 0.046 0.000 0.993 205 E HN 0.230 nan 8.360 nan 0.000 0.482 206 L N 1.504 122.766 121.223 0.065 0.000 2.331 206 L HA 0.260 4.601 4.340 0.002 0.000 0.278 206 L C -0.443 176.474 176.870 0.078 0.000 1.106 206 L CA -0.163 54.733 54.840 0.093 0.000 0.824 206 L CB 0.605 42.719 42.059 0.092 0.000 1.142 206 L HN -0.232 nan 8.230 nan 0.000 0.443 207 R N 5.114 125.670 120.500 0.092 0.000 2.254 207 R HA 0.594 4.935 4.340 0.002 0.000 0.318 207 R C -0.998 175.343 176.300 0.068 0.000 1.031 207 R CA 0.049 56.199 56.100 0.084 0.000 0.905 207 R CB 0.737 31.100 30.300 0.106 0.000 1.050 207 R HN 0.607 nan 8.270 nan 0.000 0.456 208 I N 5.584 126.179 120.570 0.042 0.000 2.448 208 I HA 0.254 4.425 4.170 0.002 0.000 0.281 208 I C -0.606 175.522 176.117 0.019 0.000 1.027 208 I CA -0.463 60.805 61.300 -0.053 0.000 1.111 208 I CB 0.972 38.852 38.000 -0.199 0.000 1.236 208 I HN 0.307 nan 8.210 nan 0.000 0.452 209 L N 5.098 126.363 121.223 0.069 0.000 2.399 209 L HA 0.423 4.764 4.340 0.002 0.000 0.265 209 L C -0.622 176.465 176.870 0.362 0.000 1.089 209 L CA -0.864 54.089 54.840 0.188 0.000 0.802 209 L CB 0.672 42.811 42.059 0.133 0.000 1.180 209 L HN 0.422 nan 8.230 nan 0.000 0.454 210 Y N 0.269 120.765 120.300 0.327 0.000 2.342 210 Y HA 0.667 5.218 4.550 0.002 0.000 0.334 210 Y C 0.057 176.116 175.900 0.266 0.000 1.067 210 Y CA -0.613 57.702 58.100 0.359 0.000 1.128 210 Y CB 1.792 40.411 38.460 0.265 0.000 1.200 210 Y HN 0.531 nan 8.280 nan 0.000 0.464 211 G N 1.953 110.227 108.800 -0.876 0.000 2.687 211 G HA2 0.540 4.501 3.960 0.002 0.000 0.301 211 G HA3 0.540 4.501 3.960 0.002 0.000 0.301 211 G C -0.771 173.536 174.900 -0.989 0.000 1.416 211 G CA -0.585 44.148 45.100 -0.612 0.000 1.005 211 G HN 1.359 nan 8.290 nan 0.000 0.509 212 G N 0.178 108.651 108.800 -0.544 0.000 2.246 212 G HA2 0.439 4.400 3.960 0.002 0.000 0.196 212 G HA3 0.439 4.400 3.960 0.002 0.000 0.196 212 G C 0.339 175.211 174.900 -0.047 0.000 2.264 212 G CA 0.261 45.135 45.100 -0.376 0.000 1.089 212 G HN 1.784 nan 8.290 nan 0.000 0.599 213 S N -2.111 113.591 115.700 0.004 0.000 3.593 213 S HA -0.223 4.248 4.470 0.002 0.000 0.301 213 S C 0.900 175.562 174.600 0.103 0.000 1.209 213 S CA 0.642 58.885 58.200 0.073 0.000 0.878 213 S CB -1.622 61.626 63.200 0.080 0.000 1.000 213 S HN 1.764 nan 8.310 nan 0.000 0.578 214 V N 2.950 122.926 119.914 0.103 0.000 2.529 214 V HA 0.348 4.469 4.120 0.002 0.000 0.292 214 V C 0.538 176.628 176.094 -0.006 0.000 1.028 214 V CA 0.328 62.649 62.300 0.034 0.000 1.074 214 V CB 0.364 32.151 31.823 -0.060 0.000 0.958 214 V HN 0.737 nan 8.190 nan 0.000 0.481 215 N N 3.117 121.794 118.700 -0.039 0.000 2.321 215 N HA 0.474 5.215 4.740 0.002 0.000 0.290 215 N C 0.909 176.383 175.510 -0.060 0.000 1.212 215 N CA -0.235 52.807 53.050 -0.013 0.000 0.767 215 N CB 1.666 40.165 38.487 0.021 0.000 1.494 215 N HN 0.426 nan 8.380 nan 0.000 0.479 216 G N -0.275 108.509 108.800 -0.027 0.000 2.591 216 G HA2 -0.316 3.645 3.960 0.002 0.000 0.218 216 G HA3 -0.316 3.645 3.960 0.002 0.000 0.218 216 G C 0.988 175.864 174.900 -0.039 0.000 1.113 216 G CA 0.879 45.952 45.100 -0.046 0.000 0.740 216 G HN 0.693 nan 8.290 nan 0.000 0.569 217 K N 0.832 121.217 120.400 -0.024 0.000 2.141 217 K HA -0.035 4.286 4.320 0.002 0.000 0.202 217 K C 2.226 178.817 176.600 -0.014 0.000 1.045 217 K CA 1.043 57.323 56.287 -0.011 0.000 0.971 217 K CB -0.057 32.446 32.500 0.005 0.000 0.795 217 K HN 0.389 nan 8.250 nan 0.000 0.459 218 N N 0.581 119.267 118.700 -0.022 0.000 2.422 218 N HA 0.008 4.749 4.740 0.002 0.000 0.181 218 N C 1.440 176.936 175.510 -0.023 0.000 1.080 218 N CA 0.794 53.837 53.050 -0.011 0.000 0.893 218 N CB -0.058 38.433 38.487 0.005 0.000 0.973 218 N HN 0.159 nan 8.380 nan 0.000 0.456 219 A N 1.931 124.691 122.820 -0.101 0.000 1.873 219 A HA -0.236 4.085 4.320 0.002 0.000 0.218 219 A C 2.249 179.909 177.584 0.126 0.000 1.193 219 A CA 1.712 53.636 52.037 -0.187 0.000 0.629 219 A CB -0.833 17.878 19.000 -0.482 0.000 0.826 219 A HN 0.335 nan 8.150 nan 0.000 0.447 220 R N -0.328 120.232 120.500 0.100 0.000 2.103 220 R HA -0.164 4.177 4.340 0.002 0.000 0.242 220 R C 1.941 178.349 176.300 0.180 0.000 1.142 220 R CA 2.341 58.538 56.100 0.162 0.000 0.960 220 R CB -0.979 29.370 30.300 0.081 0.000 0.858 220 R HN 0.577 nan 8.270 nan 0.000 0.439 221 T N 0.702 115.324 114.554 0.113 0.000 2.962 221 T HA -0.054 4.297 4.350 0.002 0.000 0.270 221 T C 1.936 176.684 174.700 0.081 0.000 1.088 221 T CA 0.889 63.035 62.100 0.076 0.000 1.127 221 T CB -0.022 68.870 68.868 0.040 0.000 0.883 221 T HN 0.195 nan 8.240 nan 0.000 0.493 222 L N -1.117 120.204 121.223 0.163 0.000 2.168 222 L HA 0.167 4.508 4.340 0.002 0.000 0.203 222 L C 2.379 179.347 176.870 0.164 0.000 1.078 222 L CA 0.736 55.675 54.840 0.164 0.000 0.780 222 L CB -0.340 41.920 42.059 0.335 0.000 0.939 222 L HN 0.133 nan 8.230 nan 0.000 0.451 223 Y N 1.082 121.543 120.300 0.269 0.000 2.274 223 Y HA -0.302 4.249 4.550 0.002 0.000 0.290 223 Y C 2.557 178.467 175.900 0.017 0.000 1.145 223 Y CA 1.585 59.744 58.100 0.098 0.000 1.203 223 Y CB -0.152 38.422 38.460 0.190 0.000 0.984 223 Y HN 0.199 nan 8.280 nan 0.000 0.533 224 Q N -0.033 119.792 119.800 0.042 0.000 2.368 224 Q HA -0.166 4.175 4.340 0.002 0.000 0.210 224 Q C 0.280 176.205 176.000 -0.124 0.000 0.982 224 Q CA 0.518 56.305 55.803 -0.025 0.000 0.884 224 Q CB -0.028 28.732 28.738 0.036 0.000 0.933 224 Q HN 0.430 nan 8.270 nan 0.000 0.460 225 Q N -0.002 119.696 119.800 -0.170 0.000 2.373 225 Q HA -0.002 4.339 4.340 0.002 0.000 0.255 225 Q C 0.591 176.474 176.000 -0.196 0.000 0.980 225 Q CA 0.225 55.931 55.803 -0.162 0.000 0.882 225 Q CB 0.567 29.204 28.738 -0.169 0.000 1.249 225 Q HN 0.214 nan 8.270 nan 0.000 0.438 226 R N 1.848 122.272 120.500 -0.127 0.000 2.133 226 R HA -0.188 4.153 4.340 0.002 0.000 0.247 226 R C 0.178 176.418 176.300 -0.101 0.000 1.151 226 R CA 1.955 57.996 56.100 -0.100 0.000 0.971 226 R CB 0.300 30.564 30.300 -0.059 0.000 0.866 226 R HN 0.577 nan 8.270 nan 0.000 0.447 227 D N -0.292 120.054 120.400 -0.090 0.000 2.440 227 D HA 0.096 4.737 4.640 0.002 0.000 0.216 227 D C -0.729 175.598 176.300 0.044 0.000 1.150 227 D CA 0.029 54.021 54.000 -0.015 0.000 0.832 227 D CB 0.990 41.823 40.800 0.055 0.000 0.992 227 D HN -0.008 nan 8.370 nan 0.000 0.502 228 V N 1.688 121.506 119.914 -0.161 0.000 2.406 228 V HA 0.171 4.292 4.120 0.002 0.000 0.272 228 V C 0.454 176.368 176.094 -0.300 0.000 1.043 228 V CA -0.369 61.808 62.300 -0.206 0.000 0.915 228 V CB 1.183 32.761 31.823 -0.408 0.000 0.988 228 V HN 0.043 nan 8.190 nan 0.000 0.466 229 N N 3.487 122.139 118.700 -0.081 0.000 2.338 229 N HA 0.555 5.296 4.740 0.002 0.000 0.251 229 N C 0.323 175.871 175.510 0.063 0.000 1.199 229 N CA 0.225 53.266 53.050 -0.016 0.000 0.879 229 N CB 1.188 39.703 38.487 0.047 0.000 1.159 229 N HN 0.954 nan 8.380 nan 0.000 0.514 230 G N -0.041 108.681 108.800 -0.131 0.000 2.334 230 G HA2 0.103 4.064 3.960 0.002 0.000 0.315 230 G HA3 0.103 4.064 3.960 0.002 0.000 0.315 230 G C -1.766 172.845 174.900 -0.481 0.000 1.284 230 G CA -1.077 43.885 45.100 -0.230 0.000 0.985 230 G HN 0.050 nan 8.290 nan 0.000 0.504 231 F N -1.305 118.770 119.950 0.207 0.000 2.664 231 F HA 0.848 5.376 4.527 0.002 0.000 0.317 231 F C -0.296 175.590 175.800 0.143 0.000 1.108 231 F CA -0.970 57.148 58.000 0.197 0.000 0.957 231 F CB 2.246 41.371 39.000 0.208 0.000 1.365 231 F HN 0.578 nan 8.300 nan 0.000 0.475 232 L N 2.223 123.651 121.223 0.342 0.000 2.457 232 L HA 0.763 5.104 4.340 0.002 0.000 0.266 232 L C -1.729 175.230 176.870 0.147 0.000 0.979 232 L CA -0.437 54.515 54.840 0.186 0.000 0.857 232 L CB 1.482 43.612 42.059 0.118 0.000 1.213 232 L HN 0.359 nan 8.230 nan 0.000 0.418 233 V N 5.057 125.054 119.914 0.138 0.000 2.409 233 V HA 0.670 4.792 4.120 0.002 0.000 0.291 233 V C 0.821 176.949 176.094 0.056 0.000 1.020 233 V CA 0.138 62.506 62.300 0.115 0.000 0.848 233 V CB 0.809 32.770 31.823 0.230 0.000 0.990 233 V HN 0.815 nan 8.190 nan 0.000 0.430 234 G N 3.377 112.224 108.800 0.079 0.000 2.670 234 G HA2 0.172 4.133 3.960 0.002 0.000 0.219 234 G HA3 0.172 4.133 3.960 0.002 0.000 0.219 234 G C 1.414 176.378 174.900 0.107 0.000 1.342 234 G CA 0.802 45.957 45.100 0.091 0.000 0.902 234 G HN 0.881 nan 8.290 nan 0.000 0.553 235 G N 1.019 109.873 108.800 0.091 0.000 2.459 235 G HA2 0.041 4.002 3.960 0.002 0.000 0.217 235 G HA3 0.041 4.002 3.960 0.002 0.000 0.217 235 G C 1.886 176.846 174.900 0.101 0.000 1.183 235 G CA 1.697 46.846 45.100 0.082 0.000 0.776 235 G HN 0.801 nan 8.290 nan 0.000 0.552 236 A N 0.563 123.456 122.820 0.122 0.000 2.235 236 A HA 0.294 4.615 4.320 0.002 0.000 0.208 236 A C 2.314 180.049 177.584 0.252 0.000 1.172 236 A CA 1.618 53.756 52.037 0.167 0.000 0.786 236 A CB -0.317 18.779 19.000 0.161 0.000 0.804 236 A HN 0.692 nan 8.150 nan 0.000 0.479 237 S N -1.607 114.197 115.700 0.174 0.000 2.556 237 S HA 0.206 4.677 4.470 0.002 0.000 0.216 237 S C 0.813 175.601 174.600 0.314 0.000 0.970 237 S CA 0.107 58.339 58.200 0.052 0.000 0.912 237 S CB -0.045 62.973 63.200 -0.303 0.000 0.790 237 S HN 0.164 nan 8.310 nan 0.000 0.504 238 L N 0.871 122.222 121.223 0.214 0.000 2.808 238 L HA 0.557 4.899 4.340 0.002 0.000 0.246 238 L C 0.174 177.082 176.870 0.062 0.000 1.153 238 L CA 0.396 55.276 54.840 0.067 0.000 0.956 238 L CB -0.229 41.805 42.059 -0.041 0.000 1.270 238 L HN 0.214 nan 8.230 nan 0.000 0.528 239 K N -0.357 120.138 120.400 0.159 0.000 2.340 239 K HA 0.429 4.750 4.320 0.002 0.000 0.244 239 K C -1.732 175.008 176.600 0.233 0.000 0.973 239 K CA -1.721 54.651 56.287 0.141 0.000 0.828 239 K CB 1.839 34.413 32.500 0.124 0.000 1.226 239 K HN -0.375 nan 8.250 nan 0.000 0.437 240 P HA -0.188 nan 4.420 nan 0.000 0.225 240 P C 0.390 177.822 177.300 0.220 0.000 1.148 240 P CA 1.160 64.378 63.100 0.197 0.000 0.779 240 P CB 0.062 31.828 31.700 0.109 0.000 0.780 241 E N -1.562 118.750 120.200 0.186 0.000 2.478 241 E HA -0.149 4.203 4.350 0.002 0.000 0.198 241 E C 1.550 178.251 176.600 0.170 0.000 1.046 241 E CA 0.021 56.506 56.400 0.141 0.000 0.870 241 E CB -1.102 28.658 29.700 0.100 0.000 0.818 241 E HN 0.083 nan 8.360 nan 0.000 0.527 242 F N 1.918 121.957 119.950 0.149 0.000 2.236 242 F HA -0.192 4.336 4.527 0.002 0.000 0.302 242 F C 1.738 177.573 175.800 0.058 0.000 1.073 242 F CA 1.034 59.110 58.000 0.127 0.000 1.336 242 F CB -0.051 39.095 39.000 0.244 0.000 1.040 242 F HN -0.087 nan 8.300 nan 0.000 0.507 243 V N 0.007 119.907 119.914 -0.023 0.000 2.358 243 V HA -0.278 3.843 4.120 0.002 0.000 0.246 243 V C 2.095 178.099 176.094 -0.149 0.000 1.047 243 V CA 2.092 64.325 62.300 -0.112 0.000 1.035 243 V CB -0.764 31.096 31.823 0.062 0.000 0.658 243 V HN 0.205 nan 8.190 nan 0.000 0.452 244 D N 0.100 120.453 120.400 -0.079 0.000 2.218 244 D HA -0.094 4.547 4.640 0.002 0.000 0.204 244 D C 2.066 178.281 176.300 -0.142 0.000 0.976 244 D CA 1.175 55.127 54.000 -0.080 0.000 0.853 244 D CB -0.085 40.695 40.800 -0.033 0.000 0.939 244 D HN 0.421 nan 8.370 nan 0.000 0.481 245 I N 0.706 121.147 120.570 -0.215 0.000 2.133 245 I HA -0.217 3.954 4.170 0.002 0.000 0.238 245 I C 2.425 178.349 176.117 -0.322 0.000 1.074 245 I CA 0.788 61.913 61.300 -0.293 0.000 1.342 245 I CB -0.191 37.640 38.000 -0.283 0.000 1.053 245 I HN -0.083 nan 8.210 nan 0.000 0.404 246 I N 0.580 120.835 120.570 -0.525 0.000 2.264 246 I HA -0.284 3.887 4.170 0.002 0.000 0.248 246 I C 2.362 178.392 176.117 -0.145 0.000 1.111 246 I CA 1.232 62.295 61.300 -0.395 0.000 1.382 246 I CB -0.348 37.351 38.000 -0.502 0.000 1.060 246 I HN 0.129 nan 8.210 nan 0.000 0.418 247 K N 1.078 121.395 120.400 -0.138 0.000 2.209 247 K HA -0.040 4.281 4.320 0.002 0.000 0.204 247 K C 1.990 178.495 176.600 -0.158 0.000 1.048 247 K CA 1.191 57.413 56.287 -0.109 0.000 0.940 247 K CB -0.362 32.080 32.500 -0.097 0.000 0.729 247 K HN 0.330 nan 8.250 nan 0.000 0.451 248 A N 0.031 122.779 122.820 -0.120 0.000 2.119 248 A HA -0.064 4.258 4.320 0.002 0.000 0.216 248 A C 1.482 178.909 177.584 -0.262 0.000 1.152 248 A CA 1.462 53.444 52.037 -0.092 0.000 0.708 248 A CB -0.726 18.287 19.000 0.021 0.000 0.805 248 A HN 0.382 nan 8.150 nan 0.000 0.460 249 T N -0.343 113.985 114.554 -0.376 0.000 3.565 249 T HA 0.266 4.617 4.350 0.002 0.000 0.248 249 T C 0.358 174.668 174.700 -0.649 0.000 1.033 249 T CA 0.061 61.575 62.100 -0.975 0.000 0.952 249 T CB -0.890 67.720 68.868 -0.429 0.000 1.072 249 T HN 0.751 nan 8.240 nan 0.000 0.609 250 Q N 0.000 119.518 119.800 -0.470 0.000 2.315 250 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 250 Q CA 0.000 55.621 55.803 -0.304 0.000 1.022 250 Q CB 0.000 28.270 28.738 -0.781 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481