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 2x2g_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 0.000 174.616 174.600 0.027 0.000 1.055 2 S CA 0.000 58.214 58.200 0.023 0.000 1.107 2 S CB 0.000 63.217 63.200 0.029 0.000 0.593 3 K N 3.480 123.899 120.400 0.033 0.000 2.295 3 K HA 0.412 4.733 4.320 0.002 0.000 0.270 3 K C -2.113 174.527 176.600 0.068 0.000 1.011 3 K CA -1.455 54.855 56.287 0.039 0.000 0.953 3 K CB 0.153 32.674 32.500 0.034 0.000 0.956 3 K HN 0.435 nan 8.250 nan 0.000 0.477 4 P HA -0.068 nan 4.420 nan 0.000 0.273 4 P C -0.900 176.467 177.300 0.112 0.000 1.250 4 P CA -0.414 62.738 63.100 0.086 0.000 0.793 4 P CB 0.374 32.127 31.700 0.090 0.000 1.011 5 Q N 1.591 121.455 119.800 0.106 0.000 2.269 5 Q HA 0.018 4.359 4.340 0.002 0.000 0.300 5 Q C -1.928 174.149 176.000 0.127 0.000 1.070 5 Q CA -1.025 54.843 55.803 0.108 0.000 0.957 5 Q CB -0.070 28.723 28.738 0.092 0.000 1.131 5 Q HN 0.266 nan 8.270 nan 0.000 0.377 6 P HA 0.246 nan 4.420 nan 0.000 0.276 6 P C -0.690 176.651 177.300 0.068 0.000 1.252 6 P CA -0.073 63.117 63.100 0.150 0.000 0.802 6 P CB 0.921 32.713 31.700 0.153 0.000 1.035 7 I N 0.078 120.691 120.570 0.072 0.000 2.582 7 I HA 0.493 4.664 4.170 0.002 0.000 0.292 7 I C -0.386 175.752 176.117 0.035 0.000 1.066 7 I CA -1.006 60.308 61.300 0.023 0.000 1.053 7 I CB 2.201 40.261 38.000 0.099 0.000 1.241 7 I HN 0.293 nan 8.210 nan 0.000 0.421 8 A N 5.120 127.923 122.820 -0.029 0.000 2.293 8 A HA 0.870 5.191 4.320 0.002 0.000 0.312 8 A C -0.538 177.177 177.584 0.219 0.000 1.309 8 A CA -0.447 51.641 52.037 0.083 0.000 0.839 8 A CB 0.909 19.794 19.000 -0.191 0.000 1.155 8 A HN 0.748 nan 8.150 nan 0.000 0.501 9 A N 1.977 124.967 122.820 0.284 0.000 2.331 9 A HA 0.826 5.148 4.320 0.002 0.000 0.320 9 A C 0.078 177.650 177.584 -0.019 0.000 1.138 9 A CA 0.026 52.127 52.037 0.107 0.000 0.790 9 A CB 1.073 20.114 19.000 0.068 0.000 1.206 9 A HN 2.023 nan 8.150 nan 0.000 0.470 10 A N 2.424 124.984 122.820 -0.434 0.000 2.303 10 A HA 0.658 4.979 4.320 0.002 0.000 0.320 10 A C -0.437 177.015 177.584 -0.220 0.000 1.192 10 A CA -0.628 51.029 52.037 -0.633 0.000 0.821 10 A CB 0.460 18.653 19.000 -1.346 0.000 1.188 10 A HN 0.752 nan 8.150 nan 0.000 0.492 11 N N 2.298 120.922 118.700 -0.128 0.000 2.501 11 N HA 0.184 4.925 4.740 0.002 0.000 0.245 11 N C -0.651 174.854 175.510 -0.008 0.000 0.974 11 N CA -0.397 52.606 53.050 -0.078 0.000 0.941 11 N CB 0.557 38.933 38.487 -0.186 0.000 1.122 11 N HN 0.760 nan 8.380 nan 0.000 0.507 12 W N 5.358 126.602 121.300 -0.092 0.000 2.190 12 W HA 0.210 4.871 4.660 0.001 0.000 0.330 12 W C -0.292 176.200 176.519 -0.046 0.000 1.299 12 W CA -0.100 57.216 57.345 -0.049 0.000 1.215 12 W CB 0.626 30.084 29.460 -0.004 0.000 1.147 12 W HN 0.523 nan 8.180 nan 0.000 0.563 16 G N 1.027 109.759 108.800 -0.113 0.000 2.141 16 G HA2 -0.246 3.715 3.960 0.002 0.000 0.242 16 G HA3 -0.246 3.715 3.960 0.002 0.000 0.242 16 G C 0.176 174.992 174.900 -0.140 0.000 0.982 16 G CA 0.367 45.413 45.100 -0.090 0.000 0.662 16 G HN 1.266 nan 8.290 nan 0.000 0.527 17 S N 0.573 116.114 115.700 -0.266 0.000 2.568 17 S HA 0.458 4.929 4.470 0.002 0.000 0.282 17 S C 0.112 174.674 174.600 -0.063 0.000 1.338 17 S CA 0.052 58.094 58.200 -0.263 0.000 1.045 17 S CB 1.001 63.854 63.200 -0.578 0.000 0.873 17 S HN 0.189 nan 8.310 nan 0.000 0.516 18 P HA 0.233 nan 4.420 nan 0.000 0.245 18 P C -0.486 176.837 177.300 0.039 0.000 1.203 18 P CA 0.257 63.361 63.100 0.007 0.000 0.792 18 P CB 0.059 31.758 31.700 -0.001 0.000 0.997 19 D N -0.273 120.167 120.400 0.066 0.000 2.294 19 D HA 0.131 4.772 4.640 0.002 0.000 0.250 19 D C 0.116 176.510 176.300 0.156 0.000 1.058 19 D CA -0.127 53.929 54.000 0.094 0.000 0.950 19 D CB 1.170 42.032 40.800 0.102 0.000 1.158 19 D HN -0.117 nan 8.370 nan 0.000 0.453 20 S N 0.743 116.479 115.700 0.059 0.000 2.523 20 S HA 0.049 4.520 4.470 0.002 0.000 0.275 20 S C 1.023 175.559 174.600 -0.107 0.000 1.281 20 S CA -0.743 57.451 58.200 -0.011 0.000 1.050 20 S CB 0.618 63.781 63.200 -0.061 0.000 0.937 20 S HN 0.388 nan 8.310 nan 0.000 0.492 21 L N 5.624 126.650 121.223 -0.329 0.000 2.046 21 L HA 0.022 4.363 4.340 0.002 0.000 0.208 21 L C 2.535 179.142 176.870 -0.438 0.000 1.077 21 L CA 2.415 56.865 54.840 -0.649 0.000 0.747 21 L CB -1.417 39.855 42.059 -1.311 0.000 0.896 21 L HN 0.844 nan 8.230 nan 0.000 0.432 22 S N -0.862 114.626 115.700 -0.353 0.000 2.370 22 S HA -0.226 4.245 4.470 0.002 0.000 0.226 22 S C 1.919 176.383 174.600 -0.227 0.000 1.033 22 S CA 1.618 59.662 58.200 -0.260 0.000 1.011 22 S CB -0.287 62.795 63.200 -0.197 0.000 0.852 22 S HN 0.639 nan 8.310 nan 0.000 0.457 23 E N 0.237 120.318 120.200 -0.198 0.000 2.106 23 E HA -0.073 4.278 4.350 0.002 0.000 0.192 23 E C 2.083 178.532 176.600 -0.253 0.000 0.984 23 E CA 1.113 57.409 56.400 -0.174 0.000 0.806 23 E CB -0.164 29.467 29.700 -0.115 0.000 0.750 23 E HN 0.487 nan 8.360 nan 0.000 0.458 24 L N 0.521 121.546 121.223 -0.330 0.000 2.056 24 L HA -0.170 4.171 4.340 0.002 0.000 0.207 24 L C 2.384 178.697 176.870 -0.928 0.000 1.078 24 L CA 0.838 55.317 54.840 -0.602 0.000 0.749 24 L CB -0.284 41.476 42.059 -0.499 0.000 0.901 24 L HN 0.162 nan 8.230 nan 0.000 0.433 25 I N -0.161 120.060 120.570 -0.581 0.000 2.226 25 I HA -0.309 3.862 4.170 0.002 0.000 0.245 25 I C 2.116 178.054 176.117 -0.297 0.000 1.100 25 I CA 1.175 62.231 61.300 -0.407 0.000 1.374 25 I CB -0.415 37.435 38.000 -0.250 0.000 1.057 25 I HN 0.274 nan 8.210 nan 0.000 0.413 26 D N 0.717 120.969 120.400 -0.247 0.000 2.116 26 D HA -0.209 4.433 4.640 0.002 0.000 0.193 26 D C 2.013 178.232 176.300 -0.135 0.000 0.998 26 D CA 1.240 55.145 54.000 -0.159 0.000 0.836 26 D CB -0.407 40.315 40.800 -0.130 0.000 0.951 26 D HN 0.187 nan 8.370 nan 0.000 0.449 27 L N 0.238 121.339 121.223 -0.202 0.000 2.012 27 L HA -0.170 4.172 4.340 0.002 0.000 0.210 27 L C 2.048 178.955 176.870 0.063 0.000 1.073 27 L CA 1.593 56.375 54.840 -0.097 0.000 0.748 27 L CB -0.688 41.282 42.059 -0.149 0.000 0.891 27 L HN -0.121 nan 8.230 nan 0.000 0.431 28 F N 0.196 120.085 119.950 -0.102 0.000 2.146 28 F HA -0.139 4.390 4.527 0.002 0.000 0.298 28 F C 2.456 178.111 175.800 -0.242 0.000 1.096 28 F CA 0.960 58.814 58.000 -0.242 0.000 1.275 28 F CB -1.723 36.961 39.000 -0.527 0.000 1.008 28 F HN 0.230 nan 8.300 nan 0.000 0.480 29 N N 0.236 118.929 118.700 -0.012 0.000 2.192 29 N HA -0.166 4.575 4.740 0.002 0.000 0.188 29 N C 1.974 177.548 175.510 0.105 0.000 1.013 29 N CA 1.667 54.743 53.050 0.043 0.000 0.863 29 N CB -0.676 37.789 38.487 -0.037 0.000 0.990 29 N HN 0.350 nan 8.380 nan 0.000 0.430 30 S N -1.189 114.557 115.700 0.076 0.000 2.562 30 S HA 0.065 4.536 4.470 0.002 0.000 0.221 30 S C 0.721 175.390 174.600 0.115 0.000 0.975 30 S CA -0.129 58.110 58.200 0.066 0.000 0.918 30 S CB -0.253 62.966 63.200 0.032 0.000 0.772 30 S HN 0.013 nan 8.310 nan 0.000 0.531 31 T N 3.247 117.914 114.554 0.188 0.000 2.851 31 T HA 0.327 4.679 4.350 0.002 0.000 0.298 31 T C -0.179 174.676 174.700 0.258 0.000 0.977 31 T CA -0.094 62.119 62.100 0.188 0.000 1.126 31 T CB 1.090 70.061 68.868 0.172 0.000 0.916 31 T HN 0.239 nan 8.240 nan 0.000 0.529 32 S N 3.416 119.217 115.700 0.168 0.000 2.465 32 S HA 0.453 4.925 4.470 0.002 0.000 0.279 32 S C -0.005 174.687 174.600 0.153 0.000 1.201 32 S CA -0.596 57.700 58.200 0.160 0.000 1.053 32 S CB -0.030 63.223 63.200 0.089 0.000 0.953 32 S HN 0.493 nan 8.310 nan 0.000 0.488 33 I N 3.516 124.197 120.570 0.185 0.000 2.468 33 I HA 0.355 4.526 4.170 0.002 0.000 0.285 33 I C 0.007 176.178 176.117 0.090 0.000 1.039 33 I CA -0.463 60.901 61.300 0.106 0.000 1.074 33 I CB 1.672 39.679 38.000 0.012 0.000 1.228 33 I HN 0.525 nan 8.210 nan 0.000 0.436 34 N N 4.405 123.174 118.700 0.115 0.000 2.200 34 N HA 0.082 4.823 4.740 0.002 0.000 0.224 34 N C -0.215 175.368 175.510 0.122 0.000 1.179 34 N CA -0.075 53.033 53.050 0.096 0.000 0.877 34 N CB 0.482 39.020 38.487 0.085 0.000 1.072 34 N HN 0.646 nan 8.380 nan 0.000 0.519 35 H N -1.160 117.906 119.070 -0.006 0.000 2.710 35 H HA 0.319 4.876 4.556 0.002 0.000 0.361 35 H C -1.044 174.273 175.328 -0.019 0.000 1.175 35 H CA -0.527 55.512 56.048 -0.014 0.000 1.206 35 H CB 1.329 31.073 29.762 -0.030 0.000 1.750 35 H HN -0.242 nan 8.280 nan 0.000 0.553 36 D N 1.644 122.020 120.400 -0.040 0.000 2.348 36 D HA 0.219 4.860 4.640 0.002 0.000 0.259 36 D C -0.834 175.365 176.300 -0.169 0.000 1.296 36 D CA 0.095 54.041 54.000 -0.091 0.000 0.931 36 D CB -0.319 40.485 40.800 0.007 0.000 1.067 36 D HN 0.390 nan 8.370 nan 0.000 0.503 37 V N 3.864 123.579 119.914 -0.331 0.000 2.760 37 V HA 0.360 4.482 4.120 0.002 0.000 0.309 37 V C -1.196 174.739 176.094 -0.266 0.000 1.077 37 V CA -0.858 61.273 62.300 -0.282 0.000 0.910 37 V CB 2.117 33.694 31.823 -0.411 0.000 1.008 37 V HN 0.425 nan 8.190 nan 0.000 0.424 38 Q N 5.136 124.819 119.800 -0.195 0.000 2.323 38 Q HA 0.422 4.764 4.340 0.002 0.000 0.257 38 Q C -0.750 175.006 176.000 -0.407 0.000 1.022 38 Q CA 0.115 55.761 55.803 -0.262 0.000 0.919 38 Q CB 0.389 29.021 28.738 -0.177 0.000 1.220 38 Q HN 0.904 nan 8.270 nan 0.000 0.427 39 C N 3.702 122.643 119.300 -0.599 0.000 2.388 39 C HA 0.756 5.217 4.460 0.002 0.000 0.362 39 C C -0.336 174.232 174.990 -0.703 0.000 1.266 39 C CA -0.827 57.686 59.018 -0.843 0.000 2.028 39 C CB 0.425 27.040 27.740 -1.874 0.000 2.440 39 C HN 0.647 nan 8.230 nan 0.000 0.547 40 V N 3.582 123.229 119.914 -0.445 0.000 2.638 40 V HA 0.497 4.618 4.120 0.002 0.000 0.306 40 V C -0.537 175.484 176.094 -0.121 0.000 1.052 40 V CA -0.463 61.639 62.300 -0.331 0.000 0.885 40 V CB 1.890 33.479 31.823 -0.390 0.000 0.999 40 V HN 0.647 nan 8.190 nan 0.000 0.424 41 V N 3.852 123.768 119.914 0.005 0.000 2.326 41 V HA 0.679 4.801 4.120 0.002 0.000 0.281 41 V C 0.422 176.548 176.094 0.054 0.000 1.015 41 V CA -0.488 61.847 62.300 0.058 0.000 0.823 41 V CB 1.534 33.471 31.823 0.191 0.000 1.009 41 V HN 0.995 nan 8.190 nan 0.000 0.436 42 A N 3.942 126.787 122.820 0.042 0.000 2.276 42 A HA 0.747 5.069 4.320 0.002 0.000 0.300 42 A C 0.216 177.871 177.584 0.118 0.000 1.235 42 A CA -0.140 51.945 52.037 0.080 0.000 0.867 42 A CB 0.953 19.988 19.000 0.059 0.000 1.137 42 A HN 0.762 nan 8.150 nan 0.000 0.527 43 S N 1.914 117.684 115.700 0.116 0.000 2.568 43 S HA 0.690 5.161 4.470 0.002 0.000 0.302 43 S C 0.439 175.125 174.600 0.143 0.000 1.082 43 S CA 0.013 58.287 58.200 0.122 0.000 1.009 43 S CB 0.873 64.095 63.200 0.036 0.000 1.069 43 S HN 1.131 nan 8.310 nan 0.000 0.500 44 T N 2.061 116.738 114.554 0.204 0.000 2.856 44 T HA 0.186 4.538 4.350 0.002 0.000 0.306 44 T C 1.023 175.772 174.700 0.081 0.000 1.062 44 T CA -0.293 61.900 62.100 0.156 0.000 1.083 44 T CB 0.022 69.004 68.868 0.192 0.000 0.984 44 T HN 0.629 nan 8.240 nan 0.000 0.542 45 F N 1.417 121.335 119.950 -0.054 0.000 2.120 45 F HA -0.129 4.399 4.527 0.001 0.000 0.300 45 F C 2.419 178.142 175.800 -0.129 0.000 1.095 45 F CA 1.751 59.700 58.000 -0.085 0.000 1.249 45 F CB -0.523 38.418 39.000 -0.098 0.000 0.995 45 F HN 0.417 nan 8.300 nan 0.000 0.480 46 V N 0.056 119.906 119.914 -0.106 0.000 2.469 46 V HA -0.305 3.816 4.120 0.002 0.000 0.251 46 V C 1.957 177.841 176.094 -0.349 0.000 1.064 46 V CA 2.257 64.394 62.300 -0.272 0.000 1.066 46 V CB -0.722 30.902 31.823 -0.331 0.000 0.667 46 V HN 0.444 nan 8.190 nan 0.000 0.461 47 H N -1.114 117.866 119.070 -0.151 0.000 2.539 47 H HA 0.244 4.801 4.556 0.002 0.000 0.269 47 H C 2.007 177.227 175.328 -0.180 0.000 0.980 47 H CA 0.221 56.151 56.048 -0.197 0.000 1.152 47 H CB 0.166 29.745 29.762 -0.304 0.000 1.407 47 H HN 0.389 nan 8.280 nan 0.000 0.564 48 L N 0.143 121.295 121.223 -0.119 0.000 2.046 48 L HA -0.149 4.192 4.340 0.002 0.000 0.208 48 L C 2.706 179.629 176.870 0.090 0.000 1.077 48 L CA 1.096 55.910 54.840 -0.043 0.000 0.747 48 L CB -0.367 41.590 42.059 -0.170 0.000 0.896 48 L HN 0.233 nan 8.230 nan 0.000 0.432 49 A N -0.310 122.509 122.820 -0.001 0.000 1.873 49 A HA -0.307 4.014 4.320 0.002 0.000 0.218 49 A C 2.334 179.963 177.584 0.076 0.000 1.193 49 A CA 2.248 54.375 52.037 0.150 0.000 0.629 49 A CB -0.652 18.360 19.000 0.019 0.000 0.826 49 A HN 0.397 nan 8.150 nan 0.000 0.447 50 M N -0.253 119.351 119.600 0.007 0.000 2.086 50 M HA -0.126 4.355 4.480 0.002 0.000 0.261 50 M C 2.037 178.305 176.300 -0.054 0.000 1.067 50 M CA 2.517 57.797 55.300 -0.034 0.000 1.116 50 M CB -1.348 31.214 32.600 -0.065 0.000 1.348 50 M HN 0.461 nan 8.290 nan 0.000 0.407 51 T N 0.879 115.400 114.554 -0.054 0.000 2.720 51 T HA -0.207 4.144 4.350 0.002 0.000 0.268 51 T C 1.785 176.468 174.700 -0.028 0.000 1.037 51 T CA 1.983 64.049 62.100 -0.057 0.000 1.144 51 T CB -0.318 68.527 68.868 -0.038 0.000 0.864 51 T HN 0.476 nan 8.240 nan 0.000 0.444 52 K N 0.853 121.252 120.400 -0.002 0.000 2.057 52 K HA -0.180 4.141 4.320 0.002 0.000 0.207 52 K C 2.328 178.882 176.600 -0.076 0.000 1.049 52 K CA 1.655 57.908 56.287 -0.057 0.000 0.931 52 K CB -0.078 32.327 32.500 -0.160 0.000 0.714 52 K HN 0.188 nan 8.250 nan 0.000 0.440 53 E N 0.609 120.775 120.200 -0.056 0.000 2.072 53 E HA -0.124 4.227 4.350 0.002 0.000 0.191 53 E C 1.912 178.477 176.600 -0.059 0.000 0.985 53 E CA 1.372 57.738 56.400 -0.057 0.000 0.801 53 E CB 0.158 29.834 29.700 -0.039 0.000 0.750 53 E HN 0.217 nan 8.360 nan 0.000 0.452 54 R N -0.381 120.081 120.500 -0.064 0.000 2.112 54 R HA 0.130 4.471 4.340 0.002 0.000 0.216 54 R C 0.438 176.694 176.300 -0.074 0.000 1.080 54 R CA -0.086 55.969 56.100 -0.076 0.000 0.996 54 R CB -0.856 29.384 30.300 -0.100 0.000 0.902 54 R HN 0.195 nan 8.270 nan 0.000 0.449 55 L N 2.453 123.637 121.223 -0.064 0.000 2.418 55 L HA 0.002 4.343 4.340 0.002 0.000 0.274 55 L C 0.828 177.682 176.870 -0.027 0.000 1.135 55 L CA 0.539 55.348 54.840 -0.052 0.000 0.870 55 L CB 1.044 43.093 42.059 -0.015 0.000 1.154 55 L HN 0.147 nan 8.230 nan 0.000 0.462 56 S N 2.017 117.702 115.700 -0.024 0.000 2.679 56 S HA 0.123 4.594 4.470 0.002 0.000 0.258 56 S C 0.664 175.280 174.600 0.028 0.000 1.068 56 S CA -0.285 57.910 58.200 -0.009 0.000 1.115 56 S CB -0.434 62.744 63.200 -0.037 0.000 1.078 56 S HN 0.712 nan 8.310 nan 0.000 0.603 57 H N 4.174 123.213 119.070 -0.053 0.000 3.070 57 H HA 0.166 4.723 4.556 0.002 0.000 0.313 57 H C -1.873 173.520 175.328 0.108 0.000 0.997 57 H CA -0.582 55.471 56.048 0.010 0.000 1.438 57 H CB 1.124 30.842 29.762 -0.073 0.000 1.455 57 H HN 0.082 nan 8.280 nan 0.000 0.575 58 P HA -0.127 nan 4.420 nan 0.000 0.218 58 P C 0.715 178.163 177.300 0.246 0.000 1.146 58 P CA 1.674 64.851 63.100 0.128 0.000 0.813 58 P CB 0.261 31.968 31.700 0.012 0.000 0.778 59 K N -2.392 118.321 120.400 0.522 0.000 2.404 59 K HA 0.124 4.445 4.320 0.002 0.000 0.194 59 K C 0.029 176.639 176.600 0.016 0.000 1.023 59 K CA -0.004 56.404 56.287 0.202 0.000 1.094 59 K CB 0.060 32.621 32.500 0.102 0.000 0.841 59 K HN 0.150 nan 8.250 nan 0.000 0.523 60 F N 0.890 120.843 119.950 0.005 0.000 2.458 60 F HA 0.271 4.799 4.527 0.003 0.000 0.330 60 F C 0.259 176.004 175.800 -0.092 0.000 1.082 60 F CA -1.271 56.684 58.000 -0.076 0.000 0.995 60 F CB 1.424 40.410 39.000 -0.023 0.000 1.170 60 F HN -0.301 nan 8.300 nan 0.000 0.478 61 V N 0.953 120.832 119.914 -0.057 0.000 3.040 61 V HA 0.638 4.759 4.120 0.002 0.000 0.312 61 V C -0.530 175.531 176.094 -0.055 0.000 1.115 61 V CA -1.124 61.120 62.300 -0.094 0.000 0.998 61 V CB 1.971 33.614 31.823 -0.302 0.000 1.042 61 V HN 0.608 nan 8.190 nan 0.000 0.433 62 I N 2.302 122.887 120.570 0.025 0.000 2.440 62 I HA 0.743 4.914 4.170 0.002 0.000 0.294 62 I C 0.523 176.722 176.117 0.138 0.000 0.995 62 I CA -0.291 61.056 61.300 0.078 0.000 1.306 62 I CB 1.638 39.697 38.000 0.097 0.000 1.407 62 I HN 0.998 nan 8.210 nan 0.000 0.501 63 A N 4.465 127.379 122.820 0.156 0.000 2.374 63 A HA 0.872 5.193 4.320 0.002 0.000 0.317 63 A C -0.299 177.413 177.584 0.213 0.000 1.094 63 A CA -0.508 51.683 52.037 0.257 0.000 0.765 63 A CB 1.476 20.627 19.000 0.251 0.000 1.268 63 A HN 0.798 nan 8.150 nan 0.000 0.438 64 A N 0.851 123.817 122.820 0.243 0.000 2.257 64 A HA 0.724 5.046 4.320 0.002 0.000 0.290 64 A C -0.104 177.539 177.584 0.099 0.000 1.201 64 A CA -0.383 51.756 52.037 0.169 0.000 0.863 64 A CB 0.477 19.585 19.000 0.180 0.000 1.256 64 A HN 0.821 nan 8.150 nan 0.000 0.506 65 Q N -0.076 119.757 119.800 0.055 0.000 2.305 65 Q HA 0.358 4.699 4.340 0.002 0.000 0.271 65 Q C -0.767 175.201 176.000 -0.052 0.000 1.046 65 Q CA -0.942 54.861 55.803 0.001 0.000 0.798 65 Q CB 1.699 30.437 28.738 0.001 0.000 1.286 65 Q HN 0.758 nan 8.270 nan 0.000 0.435 66 N N -0.939 117.708 118.700 -0.087 0.000 2.900 66 N HA -0.203 4.538 4.740 0.002 0.000 0.240 66 N C -0.336 175.086 175.510 -0.147 0.000 0.953 66 N CA 1.263 54.237 53.050 -0.127 0.000 0.950 66 N CB -1.157 37.232 38.487 -0.163 0.000 1.102 66 N HN 0.751 nan 8.380 nan 0.000 0.593 67 A N 0.425 123.158 122.820 -0.145 0.000 2.540 67 A HA 0.480 4.801 4.320 0.002 0.000 0.239 67 A C 1.433 178.912 177.584 -0.175 0.000 1.061 67 A CA 1.161 53.101 52.037 -0.160 0.000 0.758 67 A CB 0.155 19.061 19.000 -0.156 0.000 0.991 67 A HN 0.461 nan 8.150 nan 0.000 0.502 68 G N 1.297 110.008 108.800 -0.148 0.000 3.215 68 G HA2 0.063 4.024 3.960 0.002 0.000 0.236 68 G HA3 0.063 4.024 3.960 0.002 0.000 0.236 68 G C 0.346 175.184 174.900 -0.104 0.000 1.029 68 G CA -0.110 44.913 45.100 -0.128 0.000 0.909 68 G HN 0.732 nan 8.290 nan 0.000 0.543 69 N N 1.222 119.861 118.700 -0.101 0.000 2.455 69 N HA 0.398 5.139 4.740 0.002 0.000 0.280 69 N C 1.441 176.917 175.510 -0.056 0.000 1.055 69 N CA 0.296 53.301 53.050 -0.076 0.000 0.961 69 N CB 1.908 40.346 38.487 -0.081 0.000 1.121 69 N HN -0.040 nan 8.380 nan 0.000 0.476 70 A N 3.736 126.534 122.820 -0.036 0.000 1.933 70 A HA -0.163 4.158 4.320 0.002 0.000 0.218 70 A C 1.492 179.081 177.584 0.008 0.000 1.175 70 A CA 1.429 53.459 52.037 -0.012 0.000 0.628 70 A CB -0.204 18.792 19.000 -0.006 0.000 0.814 70 A HN 0.766 nan 8.150 nan 0.000 0.444 71 D N 0.292 120.690 120.400 -0.003 0.000 2.117 71 D HA 0.084 4.725 4.640 0.002 0.000 0.198 71 D C 1.449 177.760 176.300 0.017 0.000 0.982 71 D CA 1.142 55.147 54.000 0.008 0.000 0.828 71 D CB -0.591 40.205 40.800 -0.006 0.000 0.967 71 D HN 0.473 nan 8.370 nan 0.000 0.464 81 A N -0.137 122.792 122.820 0.181 0.000 1.933 81 A HA -0.189 4.132 4.320 0.002 0.000 0.218 81 A C 2.310 179.982 177.584 0.146 0.000 1.175 81 A CA 2.487 54.613 52.037 0.149 0.000 0.628 81 A CB -0.501 18.552 19.000 0.088 0.000 0.814 81 A HN 0.362 nan 8.150 nan 0.000 0.444 82 S N -0.542 115.241 115.700 0.137 0.000 2.368 82 S HA -0.096 4.375 4.470 0.002 0.000 0.225 82 S C 1.943 176.669 174.600 0.209 0.000 1.030 82 S CA 1.390 59.674 58.200 0.140 0.000 0.999 82 S CB -0.485 62.776 63.200 0.102 0.000 0.844 82 S HN 0.492 nan 8.310 nan 0.000 0.459 83 L N 1.112 122.493 121.223 0.265 0.000 2.012 83 L HA -0.131 4.210 4.340 0.002 0.000 0.210 83 L C 2.841 179.904 176.870 0.322 0.000 1.073 83 L CA 1.294 56.352 54.840 0.364 0.000 0.748 83 L CB -0.476 41.873 42.059 0.483 0.000 0.891 83 L HN 0.211 nan 8.230 nan 0.000 0.431 84 K N 0.037 120.572 120.400 0.226 0.000 2.020 84 K HA -0.205 4.116 4.320 0.002 0.000 0.212 84 K C 1.736 178.369 176.600 0.055 0.000 1.050 84 K CA 1.642 57.925 56.287 -0.006 0.000 0.929 84 K CB -0.648 31.806 32.500 -0.076 0.000 0.714 84 K HN 0.303 nan 8.250 nan 0.000 0.443 85 D N -0.009 120.456 120.400 0.108 0.000 2.221 85 D HA -0.151 4.490 4.640 0.002 0.000 0.204 85 D C 1.586 177.976 176.300 0.151 0.000 0.982 85 D CA 0.625 54.687 54.000 0.104 0.000 0.857 85 D CB -0.255 40.612 40.800 0.111 0.000 0.934 85 D HN 0.106 nan 8.370 nan 0.000 0.475 86 F N 0.137 120.109 119.950 0.035 0.000 2.661 86 F HA 0.163 4.691 4.527 0.002 0.000 0.298 86 F C 1.667 177.477 175.800 0.017 0.000 1.137 86 F CA 1.164 59.181 58.000 0.029 0.000 1.454 86 F CB 0.307 39.334 39.000 0.046 0.000 1.103 86 F HN 0.085 nan 8.300 nan 0.000 0.577 87 G N 0.172 108.976 108.800 0.007 0.000 2.163 87 G HA2 -0.185 3.776 3.960 0.002 0.000 0.213 87 G HA3 -0.185 3.776 3.960 0.002 0.000 0.213 87 G C -0.296 174.605 174.900 0.001 0.000 0.991 87 G CA 0.050 45.106 45.100 -0.073 0.000 0.653 87 G HN 0.239 nan 8.290 nan 0.000 0.518 88 V N 0.823 120.803 119.914 0.110 0.000 2.406 88 V HA 0.412 4.533 4.120 0.002 0.000 0.272 88 V C 0.848 176.959 176.094 0.028 0.000 1.043 88 V CA 0.316 62.727 62.300 0.185 0.000 0.915 88 V CB 1.234 33.273 31.823 0.360 0.000 0.988 88 V HN 0.389 nan 8.190 nan 0.000 0.466 89 N N 2.442 121.192 118.700 0.082 0.000 2.171 89 N HA 0.192 4.933 4.740 0.002 0.000 0.212 89 N C -0.637 174.922 175.510 0.080 0.000 1.184 89 N CA -0.196 52.766 53.050 -0.146 0.000 0.888 89 N CB 0.567 39.065 38.487 0.019 0.000 1.038 89 N HN 0.607 nan 8.380 nan 0.000 0.517 90 W N 0.962 122.392 121.300 0.217 0.000 2.781 90 W HA 0.661 5.323 4.660 0.004 0.000 0.345 90 W C -0.748 175.991 176.519 0.366 0.000 1.085 90 W CA -0.677 56.843 57.345 0.292 0.000 1.198 90 W CB 1.286 30.834 29.460 0.146 0.000 1.423 90 W HN -0.298 nan 8.180 nan 0.000 0.532 91 I N 1.765 122.592 120.570 0.428 0.000 2.752 91 I HA 0.530 4.701 4.170 0.002 0.000 0.295 91 I C -1.539 174.653 176.117 0.124 0.000 1.219 91 I CA -1.013 60.393 61.300 0.176 0.000 1.030 91 I CB 1.698 39.607 38.000 -0.150 0.000 1.259 91 I HN 0.063 nan 8.210 nan 0.000 0.423 92 V N 7.456 127.420 119.914 0.084 0.000 2.398 92 V HA 0.546 4.667 4.120 0.002 0.000 0.286 92 V C -0.249 175.848 176.094 0.004 0.000 1.026 92 V CA -0.379 61.957 62.300 0.060 0.000 0.868 92 V CB 1.414 33.269 31.823 0.053 0.000 0.982 92 V HN 0.477 nan 8.190 nan 0.000 0.443 93 L N 3.053 124.276 121.223 0.001 0.000 2.371 93 L HA 0.790 5.131 4.340 0.002 0.000 0.262 93 L C 0.982 177.853 176.870 0.002 0.000 1.006 93 L CA -0.303 54.521 54.840 -0.027 0.000 0.818 93 L CB 2.109 44.127 42.059 -0.069 0.000 1.354 93 L HN 0.813 nan 8.230 nan 0.000 0.415 94 G N -0.200 108.597 108.800 -0.005 0.000 2.148 94 G HA2 -0.260 3.702 3.960 0.002 0.000 0.254 94 G HA3 -0.260 3.702 3.960 0.002 0.000 0.254 94 G C 0.327 175.242 174.900 0.024 0.000 0.981 94 G CA 0.180 45.279 45.100 -0.002 0.000 0.670 94 G HN 0.779 nan 8.290 nan 0.000 0.528 95 H N 1.269 120.314 119.070 -0.042 0.000 2.929 95 H HA 0.234 4.791 4.556 0.002 0.000 0.358 95 H C 2.234 177.548 175.328 -0.023 0.000 1.111 95 H CA 1.158 57.186 56.048 -0.033 0.000 1.409 95 H CB 0.882 30.624 29.762 -0.033 0.000 1.373 95 H HN 0.404 nan 8.280 nan 0.000 0.610 96 S N 3.150 118.565 115.700 -0.474 0.000 2.393 96 S HA -0.318 4.153 4.470 0.002 0.000 0.235 96 S C 1.759 176.284 174.600 -0.125 0.000 1.061 96 S CA 1.678 59.796 58.200 -0.136 0.000 1.129 96 S CB -0.438 62.730 63.200 -0.053 0.000 1.011 96 S HN 0.866 nan 8.310 nan 0.000 0.436 97 E N 2.094 122.138 120.200 -0.260 0.000 2.204 97 E HA -0.183 4.168 4.350 0.002 0.000 0.195 97 E C 1.929 178.287 176.600 -0.403 0.000 0.990 97 E CA 0.768 56.621 56.400 -0.910 0.000 0.821 97 E CB -0.455 28.910 29.700 -0.559 0.000 0.750 97 E HN 0.389 nan 8.360 nan 0.000 0.477 98 R N 0.970 121.429 120.500 -0.068 0.000 2.105 98 R HA -0.020 4.321 4.340 0.002 0.000 0.239 98 R C 2.461 178.772 176.300 0.019 0.000 1.135 98 R CA 1.466 57.598 56.100 0.052 0.000 0.967 98 R CB -0.580 29.710 30.300 -0.016 0.000 0.861 98 R HN 0.335 nan 8.270 nan 0.000 0.442 99 R N -0.384 120.091 120.500 -0.041 0.000 2.057 99 R HA -0.010 4.331 4.340 0.002 0.000 0.224 99 R C 2.298 178.640 176.300 0.071 0.000 1.136 99 R CA 1.358 57.472 56.100 0.024 0.000 0.968 99 R CB -0.330 30.004 30.300 0.057 0.000 0.863 99 R HN 0.441 nan 8.270 nan 0.000 0.433 100 W N -0.533 120.811 121.300 0.074 0.000 2.770 100 W HA 0.031 4.692 4.660 0.002 0.000 0.256 100 W C 0.895 177.461 176.519 0.078 0.000 1.291 100 W CA 0.122 57.501 57.345 0.058 0.000 1.396 100 W CB -0.239 29.249 29.460 0.046 0.000 1.114 100 W HN 0.081 nan 8.180 nan 0.000 0.637 101 Y N -0.033 119.981 120.300 -0.475 0.000 2.576 101 Y HA 0.113 4.664 4.550 0.002 0.000 0.282 101 Y C 1.995 177.656 175.900 -0.398 0.000 1.139 101 Y CA 0.899 58.689 58.100 -0.516 0.000 1.265 101 Y CB -0.885 36.907 38.460 -1.113 0.000 1.376 101 Y HN -0.255 nan 8.280 nan 0.000 0.511 102 Y N 0.756 120.984 120.300 -0.121 0.000 2.583 102 Y HA 0.213 4.764 4.550 0.002 0.000 0.293 102 Y C 1.852 177.678 175.900 -0.123 0.000 1.157 102 Y CA 0.836 58.870 58.100 -0.110 0.000 1.315 102 Y CB -0.192 38.245 38.460 -0.039 0.000 1.021 102 Y HN 0.346 nan 8.280 nan 0.000 0.536 103 G N 0.844 109.645 108.800 0.002 0.000 2.176 103 G HA2 -0.303 3.659 3.960 0.002 0.000 0.252 103 G HA3 -0.303 3.659 3.960 0.002 0.000 0.252 103 G C -0.230 174.680 174.900 0.017 0.000 1.024 103 G CA -0.085 45.013 45.100 -0.003 0.000 0.755 103 G HN 0.449 nan 8.290 nan 0.000 0.507 104 E N 1.864 122.082 120.200 0.030 0.000 2.159 104 E HA 0.316 4.668 4.350 0.002 0.000 0.272 104 E C 1.346 177.950 176.600 0.007 0.000 1.138 104 E CA 0.474 56.879 56.400 0.008 0.000 0.915 104 E CB 0.383 30.080 29.700 -0.005 0.000 1.028 104 E HN 0.546 nan 8.360 nan 0.000 0.423 105 T N 0.989 115.544 114.554 0.002 0.000 2.766 105 T HA 0.053 4.404 4.350 0.002 0.000 0.295 105 T C 1.218 175.917 174.700 -0.002 0.000 1.024 105 T CA -0.791 61.311 62.100 0.005 0.000 1.018 105 T CB 0.730 69.599 68.868 0.002 0.000 1.002 105 T HN 0.235 nan 8.240 nan 0.000 0.532 106 N N 1.020 119.720 118.700 -0.000 0.000 2.091 106 N HA -0.147 4.594 4.740 0.002 0.000 0.193 106 N C 1.692 177.195 175.510 -0.011 0.000 1.021 106 N CA 1.666 54.712 53.050 -0.008 0.000 0.862 106 N CB -0.509 37.974 38.487 -0.007 0.000 1.018 106 N HN 0.701 nan 8.380 nan 0.000 0.429 107 E N 0.416 120.612 120.200 -0.007 0.000 2.107 107 E HA 0.067 4.419 4.350 0.002 0.000 0.191 107 E C 2.131 178.721 176.600 -0.017 0.000 0.982 107 E CA 0.275 56.670 56.400 -0.007 0.000 0.809 107 E CB -0.181 29.518 29.700 -0.002 0.000 0.756 107 E HN 0.386 nan 8.360 nan 0.000 0.459 108 I N -0.044 120.515 120.570 -0.018 0.000 2.179 108 I HA -0.252 3.919 4.170 0.002 0.000 0.242 108 I C 2.002 178.096 176.117 -0.039 0.000 1.088 108 I CA 0.722 62.005 61.300 -0.028 0.000 1.357 108 I CB -0.196 37.789 38.000 -0.025 0.000 1.051 108 I HN 0.003 nan 8.210 nan 0.000 0.409 109 V N 1.153 121.046 119.914 -0.036 0.000 2.287 109 V HA -0.351 3.770 4.120 0.002 0.000 0.248 109 V C 2.734 178.795 176.094 -0.055 0.000 1.053 109 V CA 2.145 64.417 62.300 -0.046 0.000 1.027 109 V CB -1.142 30.659 31.823 -0.037 0.000 0.646 109 V HN 0.521 nan 8.190 nan 0.000 0.447 110 A N -0.160 122.634 122.820 -0.044 0.000 1.908 110 A HA -0.279 4.043 4.320 0.002 0.000 0.218 110 A C 1.997 179.549 177.584 -0.053 0.000 1.181 110 A CA 2.157 54.166 52.037 -0.047 0.000 0.627 110 A CB -0.674 18.313 19.000 -0.022 0.000 0.818 110 A HN 0.559 nan 8.150 nan 0.000 0.445 111 D N -0.281 120.093 120.400 -0.045 0.000 2.117 111 D HA -0.108 4.533 4.640 0.002 0.000 0.197 111 D C 1.950 178.211 176.300 -0.065 0.000 0.987 111 D CA 1.322 55.294 54.000 -0.046 0.000 0.829 111 D CB -0.250 40.528 40.800 -0.037 0.000 0.961 111 D HN 0.512 nan 8.370 nan 0.000 0.460 112 K N 0.367 120.721 120.400 -0.077 0.000 2.057 112 K HA -0.058 4.263 4.320 0.002 0.000 0.206 112 K C 2.206 178.734 176.600 -0.120 0.000 1.050 112 K CA 0.525 56.751 56.287 -0.102 0.000 0.935 112 K CB -0.097 32.338 32.500 -0.109 0.000 0.715 112 K HN -0.004 nan 8.250 nan 0.000 0.439 113 V N 1.588 121.434 119.914 -0.113 0.000 2.287 113 V HA -0.286 3.835 4.120 0.002 0.000 0.248 113 V C 2.405 178.423 176.094 -0.127 0.000 1.053 113 V CA 2.121 64.341 62.300 -0.133 0.000 1.027 113 V CB -0.715 31.021 31.823 -0.145 0.000 0.646 113 V HN 0.369 nan 8.190 nan 0.000 0.447 114 A N -0.038 122.721 122.820 -0.102 0.000 1.877 114 A HA -0.139 4.182 4.320 0.002 0.000 0.216 114 A C 2.449 179.997 177.584 -0.061 0.000 1.186 114 A CA 2.199 54.188 52.037 -0.079 0.000 0.620 114 A CB -0.907 18.062 19.000 -0.053 0.000 0.822 114 A HN 0.586 nan 8.150 nan 0.000 0.443 115 A N -0.160 122.621 122.820 -0.064 0.000 1.908 115 A HA 0.094 4.415 4.320 0.002 0.000 0.218 115 A C 2.513 180.067 177.584 -0.051 0.000 1.181 115 A CA 2.363 54.368 52.037 -0.054 0.000 0.627 115 A CB -1.043 17.916 19.000 -0.069 0.000 0.818 115 A HN 1.096 nan 8.150 nan 0.000 0.445 116 A N -0.696 122.059 122.820 -0.108 0.000 1.898 116 A HA 0.028 4.349 4.320 0.002 0.000 0.216 116 A C 2.234 179.861 177.584 0.071 0.000 1.181 116 A CA 1.728 53.686 52.037 -0.131 0.000 0.620 116 A CB -0.943 17.877 19.000 -0.300 0.000 0.819 116 A HN 0.403 nan 8.150 nan 0.000 0.442 117 V N 0.007 119.915 119.914 -0.010 0.000 2.343 117 V HA -0.263 3.858 4.120 0.002 0.000 0.247 117 V C 3.061 179.167 176.094 0.020 0.000 1.051 117 V CA 1.939 64.233 62.300 -0.010 0.000 1.036 117 V CB -1.291 30.482 31.823 -0.083 0.000 0.654 117 V HN 0.613 nan 8.190 nan 0.000 0.451 118 A N -0.450 122.379 122.820 0.015 0.000 1.940 118 A HA -0.206 4.115 4.320 0.002 0.000 0.219 118 A C 2.300 179.918 177.584 0.055 0.000 1.176 118 A CA 2.215 54.266 52.037 0.023 0.000 0.631 118 A CB -0.604 18.403 19.000 0.012 0.000 0.814 118 A HN 0.515 nan 8.150 nan 0.000 0.446 119 S N -1.335 114.436 115.700 0.118 0.000 2.660 119 S HA 0.349 4.820 4.470 0.002 0.000 0.223 119 S C 1.240 175.928 174.600 0.146 0.000 0.963 119 S CA 0.782 59.091 58.200 0.181 0.000 0.932 119 S CB -0.221 63.172 63.200 0.322 0.000 0.775 119 S HN 1.662 nan 8.310 nan 0.000 0.531 120 G N 0.987 109.838 108.800 0.085 0.000 2.149 120 G HA2 -0.244 3.717 3.960 0.002 0.000 0.235 120 G HA3 -0.244 3.717 3.960 0.002 0.000 0.235 120 G C -0.124 174.682 174.900 -0.156 0.000 1.018 120 G CA -0.457 44.615 45.100 -0.046 0.000 0.728 120 G HN 0.409 nan 8.290 nan 0.000 0.508 121 F N 0.085 119.972 119.950 -0.105 0.000 2.377 121 F HA 0.726 5.254 4.527 0.002 0.000 0.328 121 F C 1.078 176.702 175.800 -0.293 0.000 1.094 121 F CA -0.878 57.026 58.000 -0.160 0.000 1.093 121 F CB 0.964 39.896 39.000 -0.113 0.000 1.214 121 F HN -0.062 nan 8.300 nan 0.000 0.518 122 M N 2.727 122.114 119.600 -0.355 0.000 2.180 122 M HA 0.326 4.807 4.480 0.002 0.000 0.358 122 M C -0.843 175.199 176.300 -0.431 0.000 1.233 122 M CA -0.411 54.462 55.300 -0.713 0.000 1.114 122 M CB 1.036 32.482 32.600 -1.923 0.000 1.594 122 M HN 0.153 nan 8.290 nan 0.000 0.467 123 V N 5.409 125.147 119.914 -0.293 0.000 2.487 123 V HA 0.469 4.591 4.120 0.002 0.000 0.298 123 V C -0.059 176.001 176.094 -0.056 0.000 1.028 123 V CA -0.639 61.589 62.300 -0.120 0.000 0.860 123 V CB 2.055 33.799 31.823 -0.132 0.000 0.991 123 V HN 0.682 nan 8.190 nan 0.000 0.427 124 I N 4.574 125.182 120.570 0.063 0.000 2.291 124 I HA 0.544 4.715 4.170 0.002 0.000 0.290 124 I C 0.608 176.752 176.117 0.044 0.000 1.050 124 I CA -0.129 61.232 61.300 0.102 0.000 1.245 124 I CB 1.188 39.307 38.000 0.198 0.000 1.405 124 I HN 0.691 nan 8.210 nan 0.000 0.478 125 A N 6.385 129.208 122.820 0.005 0.000 2.274 125 A HA 0.525 4.846 4.320 0.002 0.000 0.309 125 A C -0.356 177.233 177.584 0.009 0.000 1.226 125 A CA -0.378 51.648 52.037 -0.017 0.000 0.853 125 A CB 0.399 19.357 19.000 -0.071 0.000 1.146 125 A HN 0.768 nan 8.150 nan 0.000 0.518 126 C N 3.427 122.735 119.300 0.013 0.000 2.350 126 C HA 0.725 5.186 4.460 0.002 0.000 0.348 126 C C 0.457 175.436 174.990 -0.019 0.000 1.260 126 C CA -0.399 58.622 59.018 0.005 0.000 1.966 126 C CB -0.850 26.900 27.740 0.018 0.000 2.380 126 C HN 0.757 nan 8.230 nan 0.000 0.535 127 I N 0.556 121.116 120.570 -0.016 0.000 3.074 127 I HA 1.030 5.201 4.170 0.002 0.000 0.310 127 I C -0.169 175.947 176.117 -0.002 0.000 1.153 127 I CA -0.500 60.802 61.300 0.003 0.000 0.993 127 I CB 2.280 40.297 38.000 0.029 0.000 1.237 127 I HN 0.832 nan 8.210 nan 0.000 0.443 128 G N 2.168 110.986 108.800 0.030 0.000 2.352 128 G HA2 0.305 4.267 3.960 0.002 0.000 0.305 128 G HA3 0.305 4.267 3.960 0.002 0.000 0.305 128 G C -1.907 173.018 174.900 0.040 0.000 1.537 128 G CA -0.631 44.474 45.100 0.009 0.000 0.959 128 G HN 1.029 nan 8.290 nan 0.000 0.668 129 E N -0.096 120.173 120.200 0.115 0.000 2.227 129 E HA 0.696 5.047 4.350 0.002 0.000 0.268 129 E C 0.505 177.210 176.600 0.174 0.000 0.990 129 E CA -0.081 56.417 56.400 0.163 0.000 0.856 129 E CB 1.400 31.247 29.700 0.246 0.000 1.159 129 E HN 0.884 nan 8.360 nan 0.000 0.401 130 T N -0.601 114.056 114.554 0.173 0.000 2.788 130 T HA 0.148 4.499 4.350 0.002 0.000 0.280 130 T C 1.275 176.163 174.700 0.312 0.000 0.984 130 T CA -0.610 61.601 62.100 0.184 0.000 0.972 130 T CB 0.666 69.584 68.868 0.083 0.000 1.039 130 T HN 0.408 nan 8.240 nan 0.000 0.530 131 L N 0.507 121.890 121.223 0.266 0.000 2.012 131 L HA -0.077 4.264 4.340 0.002 0.000 0.210 131 L C 2.844 179.720 176.870 0.010 0.000 1.073 131 L CA 1.855 56.756 54.840 0.102 0.000 0.748 131 L CB -1.175 40.910 42.059 0.044 0.000 0.891 131 L HN 0.882 nan 8.230 nan 0.000 0.431 132 Q N 0.080 119.895 119.800 0.024 0.000 2.061 132 Q HA -0.268 4.073 4.340 0.002 0.000 0.204 132 Q C 2.030 178.043 176.000 0.021 0.000 0.984 132 Q CA 2.380 58.187 55.803 0.006 0.000 0.846 132 Q CB -0.165 28.577 28.738 0.007 0.000 0.902 132 Q HN 0.716 nan 8.270 nan 0.000 0.421 133 E N -0.140 120.095 120.200 0.058 0.000 2.077 133 E HA -0.208 4.144 4.350 0.002 0.000 0.193 133 E C 2.134 178.778 176.600 0.074 0.000 0.989 133 E CA 1.208 57.650 56.400 0.071 0.000 0.800 133 E CB -0.146 29.612 29.700 0.098 0.000 0.746 133 E HN 0.153 nan 8.360 nan 0.000 0.452 134 R N 1.736 122.293 120.500 0.095 0.000 2.073 134 R HA -0.156 4.185 4.340 0.002 0.000 0.234 134 R C 1.656 177.934 176.300 -0.037 0.000 1.134 134 R CA 1.825 57.957 56.100 0.053 0.000 0.952 134 R CB -0.219 30.067 30.300 -0.023 0.000 0.850 134 R HN 0.133 nan 8.270 nan 0.000 0.433 135 E N -0.230 119.925 120.200 -0.075 0.000 2.347 135 E HA -0.057 4.294 4.350 0.002 0.000 0.196 135 E C 0.881 177.458 176.600 -0.039 0.000 1.008 135 E CA 1.139 57.490 56.400 -0.081 0.000 0.852 135 E CB 0.146 29.788 29.700 -0.096 0.000 0.783 135 E HN 0.529 nan 8.360 nan 0.000 0.505 136 S N -0.957 114.734 115.700 -0.015 0.000 2.597 136 S HA 0.272 4.743 4.470 0.002 0.000 0.224 136 S C 1.372 175.976 174.600 0.006 0.000 0.955 136 S CA 0.070 58.268 58.200 -0.004 0.000 0.933 136 S CB 0.640 63.842 63.200 0.003 0.000 0.788 136 S HN 0.288 nan 8.310 nan 0.000 0.488 137 G N 2.083 110.888 108.800 0.009 0.000 2.153 137 G HA2 -0.290 3.671 3.960 0.002 0.000 0.252 137 G HA3 -0.290 3.671 3.960 0.002 0.000 0.252 137 G C 0.592 175.511 174.900 0.032 0.000 0.994 137 G CA 0.249 45.360 45.100 0.018 0.000 0.698 137 G HN 0.571 nan 8.290 nan 0.000 0.521 138 R N -0.306 120.218 120.500 0.041 0.000 2.466 138 R HA 0.213 4.554 4.340 0.002 0.000 0.279 138 R C 2.117 178.457 176.300 0.068 0.000 0.976 138 R CA 0.528 56.656 56.100 0.047 0.000 1.081 138 R CB -0.012 30.313 30.300 0.042 0.000 1.215 138 R HN 0.326 nan 8.270 nan 0.000 0.546 139 T N 1.321 115.928 114.554 0.089 0.000 2.652 139 T HA -0.232 4.119 4.350 0.002 0.000 0.267 139 T C 2.054 176.803 174.700 0.082 0.000 1.039 139 T CA 1.895 64.071 62.100 0.126 0.000 1.153 139 T CB -0.105 68.862 68.868 0.165 0.000 0.863 139 T HN 0.405 nan 8.240 nan 0.000 0.428 140 A N 0.797 123.649 122.820 0.053 0.000 1.858 140 A HA -0.059 4.262 4.320 0.002 0.000 0.216 140 A C 2.589 180.180 177.584 0.012 0.000 1.190 140 A CA 1.724 53.777 52.037 0.026 0.000 0.617 140 A CB -1.287 17.732 19.000 0.030 0.000 0.827 140 A HN 0.338 nan 8.150 nan 0.000 0.443 141 V N -0.134 119.794 119.914 0.022 0.000 2.332 141 V HA -0.227 3.894 4.120 0.002 0.000 0.248 141 V C 2.421 178.515 176.094 0.000 0.000 1.055 141 V CA 2.561 64.868 62.300 0.013 0.000 1.038 141 V CB -0.496 31.341 31.823 0.023 0.000 0.651 141 V HN 0.332 nan 8.190 nan 0.000 0.450 142 V N -0.338 119.589 119.914 0.021 0.000 2.261 142 V HA -0.213 3.908 4.120 0.002 0.000 0.246 142 V C 2.483 178.577 176.094 -0.001 0.000 1.047 142 V CA 2.278 64.593 62.300 0.024 0.000 1.015 142 V CB -0.536 31.325 31.823 0.062 0.000 0.642 142 V HN 0.450 nan 8.190 nan 0.000 0.446 143 V N -0.228 119.691 119.914 0.009 0.000 2.427 143 V HA -0.196 3.925 4.120 0.002 0.000 0.248 143 V C 2.214 178.218 176.094 -0.150 0.000 1.051 143 V CA 1.692 63.980 62.300 -0.020 0.000 1.048 143 V CB -0.477 31.357 31.823 0.020 0.000 0.666 143 V HN 0.446 nan 8.190 nan 0.000 0.456 144 L N -0.608 120.499 121.223 -0.193 0.000 2.156 144 L HA -0.099 4.242 4.340 0.002 0.000 0.208 144 L C 2.540 179.176 176.870 -0.390 0.000 1.095 144 L CA 1.480 56.071 54.840 -0.416 0.000 0.770 144 L CB -0.946 40.934 42.059 -0.298 0.000 0.914 144 L HN 0.324 nan 8.230 nan 0.000 0.439 145 T N -0.797 113.648 114.554 -0.181 0.000 2.821 145 T HA -0.184 4.168 4.350 0.002 0.000 0.267 145 T C 1.920 176.546 174.700 -0.123 0.000 1.046 145 T CA 1.173 63.205 62.100 -0.114 0.000 1.139 145 T CB -0.085 68.757 68.868 -0.042 0.000 0.871 145 T HN 0.363 nan 8.240 nan 0.000 0.454 146 Q N 0.201 119.931 119.800 -0.117 0.000 2.050 146 Q HA 0.060 4.401 4.340 0.002 0.000 0.202 146 Q C 2.317 178.241 176.000 -0.126 0.000 0.980 146 Q CA 1.160 56.910 55.803 -0.088 0.000 0.840 146 Q CB -0.223 28.485 28.738 -0.051 0.000 0.898 146 Q HN 0.465 nan 8.270 nan 0.000 0.424 147 I N 0.136 120.566 120.570 -0.232 0.000 2.439 147 I HA -0.188 3.983 4.170 0.002 0.000 0.251 147 I C 2.046 177.988 176.117 -0.292 0.000 1.139 147 I CA 0.646 61.797 61.300 -0.250 0.000 1.438 147 I CB -0.066 37.742 38.000 -0.321 0.000 1.085 147 I HN 0.161 nan 8.210 nan 0.000 0.427 148 A N 0.809 123.351 122.820 -0.463 0.000 1.908 148 A HA -0.206 4.115 4.320 0.002 0.000 0.218 148 A C 2.468 180.096 177.584 0.074 0.000 1.181 148 A CA 1.789 53.753 52.037 -0.121 0.000 0.627 148 A CB -0.954 18.035 19.000 -0.018 0.000 0.818 148 A HN 0.536 nan 8.150 nan 0.000 0.445 149 A N -0.162 122.659 122.820 0.002 0.000 1.902 149 A HA -0.085 4.236 4.320 0.002 0.000 0.217 149 A C 2.120 179.727 177.584 0.038 0.000 1.181 149 A CA 1.547 53.600 52.037 0.027 0.000 0.623 149 A CB -0.586 18.413 19.000 -0.003 0.000 0.818 149 A HN 0.510 nan 8.150 nan 0.000 0.443 150 I N -0.300 120.283 120.570 0.022 0.000 2.179 150 I HA -0.266 3.905 4.170 0.002 0.000 0.242 150 I C 2.978 179.146 176.117 0.085 0.000 1.088 150 I CA 1.088 62.391 61.300 0.004 0.000 1.357 150 I CB -0.352 37.617 38.000 -0.052 0.000 1.051 150 I HN 0.342 nan 8.210 nan 0.000 0.409 151 A N 0.669 123.657 122.820 0.280 0.000 1.940 151 A HA -0.285 4.036 4.320 0.002 0.000 0.219 151 A C 2.355 180.124 177.584 0.308 0.000 1.176 151 A CA 2.015 54.356 52.037 0.507 0.000 0.631 151 A CB -0.613 18.883 19.000 0.826 0.000 0.814 151 A HN 0.399 nan 8.150 nan 0.000 0.446 152 K N -0.463 120.069 120.400 0.220 0.000 2.152 152 K HA -0.167 4.154 4.320 0.002 0.000 0.206 152 K C 1.045 177.706 176.600 0.102 0.000 1.048 152 K CA 1.510 57.887 56.287 0.150 0.000 0.933 152 K CB -0.003 32.564 32.500 0.112 0.000 0.721 152 K HN 0.204 nan 8.250 nan 0.000 0.447 153 K N 0.369 120.814 120.400 0.075 0.000 2.374 153 K HA 0.188 4.509 4.320 0.002 0.000 0.196 153 K C 0.181 176.796 176.600 0.026 0.000 1.023 153 K CA 0.188 56.496 56.287 0.035 0.000 1.103 153 K CB 0.318 32.820 32.500 0.003 0.000 0.848 153 K HN 0.188 nan 8.250 nan 0.000 0.528 154 L N 1.034 122.295 121.223 0.063 0.000 2.303 154 L HA 0.403 4.744 4.340 0.002 0.000 0.266 154 L C 0.244 177.193 176.870 0.133 0.000 1.011 154 L CA -1.060 53.811 54.840 0.051 0.000 0.818 154 L CB 1.675 43.708 42.059 -0.044 0.000 1.326 154 L HN -0.077 nan 8.230 nan 0.000 0.435 155 K N -0.167 120.306 120.400 0.122 0.000 2.245 155 K HA 0.393 4.714 4.320 0.002 0.000 0.234 155 K C 0.335 177.085 176.600 0.250 0.000 1.021 155 K CA -0.908 55.470 56.287 0.151 0.000 0.898 155 K CB 1.952 34.505 32.500 0.088 0.000 1.163 155 K HN 0.439 nan 8.250 nan 0.000 0.459 156 K N 0.348 120.869 120.400 0.201 0.000 2.032 156 K HA -0.188 4.133 4.320 0.002 0.000 0.209 156 K C 1.900 178.657 176.600 0.262 0.000 1.048 156 K CA 1.790 58.211 56.287 0.225 0.000 0.927 156 K CB -0.520 32.023 32.500 0.071 0.000 0.712 156 K HN 0.691 nan 8.250 nan 0.000 0.441 157 A N 1.408 124.320 122.820 0.154 0.000 2.076 157 A HA -0.174 4.147 4.320 0.002 0.000 0.220 157 A C 1.439 179.096 177.584 0.122 0.000 1.160 157 A CA 1.880 53.987 52.037 0.117 0.000 0.653 157 A CB -0.445 18.594 19.000 0.066 0.000 0.801 157 A HN 0.438 nan 8.150 nan 0.000 0.455 158 D N -1.144 119.331 120.400 0.125 0.000 2.219 158 D HA -0.149 4.492 4.640 0.002 0.000 0.205 158 D C 1.297 177.579 176.300 -0.030 0.000 0.970 158 D CA 0.790 54.794 54.000 0.007 0.000 0.851 158 D CB -0.359 40.395 40.800 -0.077 0.000 0.943 158 D HN 0.757 nan 8.370 nan 0.000 0.488 159 W N 1.649 122.953 121.300 0.007 0.000 2.468 159 W HA 0.040 4.699 4.660 -0.001 0.000 0.262 159 W C 2.334 178.852 176.519 -0.002 0.000 1.241 159 W CA 0.702 58.054 57.345 0.011 0.000 1.232 159 W CB -0.379 29.097 29.460 0.025 0.000 1.124 159 W HN -0.066 nan 8.180 nan 0.000 0.597 160 A N 0.030 122.946 122.820 0.160 0.000 2.125 160 A HA -0.122 4.199 4.320 0.002 0.000 0.219 160 A C 1.795 179.378 177.584 -0.001 0.000 1.156 160 A CA 1.204 53.289 52.037 0.080 0.000 0.671 160 A CB -0.237 18.796 19.000 0.055 0.000 0.794 160 A HN 0.003 nan 8.150 nan 0.000 0.459 161 K N -0.579 119.788 120.400 -0.055 0.000 2.373 161 K HA 0.314 4.636 4.320 0.002 0.000 0.202 161 K C -0.417 176.065 176.600 -0.196 0.000 1.025 161 K CA 0.085 56.282 56.287 -0.150 0.000 1.115 161 K CB 0.434 32.848 32.500 -0.144 0.000 0.858 161 K HN 0.228 nan 8.250 nan 0.000 0.525 162 V N 1.762 121.589 119.914 -0.146 0.000 2.435 162 V HA 0.353 4.474 4.120 0.002 0.000 0.290 162 V C -0.173 175.901 176.094 -0.034 0.000 1.030 162 V CA -0.906 61.286 62.300 -0.180 0.000 0.881 162 V CB 2.088 33.659 31.823 -0.420 0.000 0.983 162 V HN -0.211 nan 8.190 nan 0.000 0.445 163 V N 5.608 125.508 119.914 -0.023 0.000 2.604 163 V HA 0.530 4.652 4.120 0.002 0.000 0.305 163 V C -0.398 175.737 176.094 0.069 0.000 1.043 163 V CA -0.649 61.697 62.300 0.077 0.000 0.888 163 V CB 2.172 34.080 31.823 0.143 0.000 0.995 163 V HN 0.576 nan 8.190 nan 0.000 0.429 164 I N 3.448 124.078 120.570 0.099 0.000 2.354 164 I HA 0.604 4.776 4.170 0.002 0.000 0.292 164 I C 0.401 176.555 176.117 0.062 0.000 0.989 164 I CA -0.310 61.035 61.300 0.075 0.000 1.188 164 I CB 1.568 39.626 38.000 0.096 0.000 1.342 164 I HN 0.725 nan 8.210 nan 0.000 0.457 165 A N 7.064 129.917 122.820 0.056 0.000 2.271 165 A HA 0.403 4.724 4.320 0.002 0.000 0.317 165 A C -1.058 176.542 177.584 0.027 0.000 1.245 165 A CA -0.449 51.617 52.037 0.049 0.000 0.857 165 A CB 0.363 19.400 19.000 0.060 0.000 1.175 165 A HN 0.574 nan 8.150 nan 0.000 0.512 166 Y N 2.207 122.438 120.300 -0.114 0.000 2.383 166 Y HA 0.461 5.012 4.550 0.002 0.000 0.344 166 Y C -0.189 175.624 175.900 -0.145 0.000 0.986 166 Y CA -0.376 57.657 58.100 -0.113 0.000 1.175 166 Y CB 0.697 39.077 38.460 -0.133 0.000 1.152 166 Y HN 0.681 nan 8.280 nan 0.000 0.511 167 E N 8.830 128.549 120.200 -0.801 0.000 2.235 167 E HA 0.277 4.628 4.350 0.002 0.000 0.252 167 E C -2.752 173.263 176.600 -0.975 0.000 0.886 167 E CA -2.396 53.481 56.400 -0.873 0.000 0.767 167 E CB 1.459 30.850 29.700 -0.515 0.000 1.205 167 E HN 0.480 nan 8.360 nan 0.000 0.421 168 P HA -0.037 nan 4.420 nan 0.000 0.270 168 P C 0.942 177.717 177.300 -0.875 0.000 1.242 168 P CA -0.003 62.455 63.100 -1.069 0.000 0.768 168 P CB 0.885 31.553 31.700 -1.719 0.000 0.820 169 V N 4.341 123.969 119.914 -0.477 0.000 2.380 169 V HA -0.215 3.906 4.120 0.002 0.000 0.251 169 V C 1.873 177.857 176.094 -0.184 0.000 1.063 169 V CA 1.724 63.875 62.300 -0.248 0.000 1.055 169 V CB -1.316 30.458 31.823 -0.081 0.000 0.657 169 V HN 0.730 nan 8.190 nan 0.000 0.455 170 W N 0.446 121.711 121.300 -0.059 0.000 2.632 170 W HA 0.140 4.801 4.660 0.002 0.000 0.248 170 W C 1.653 178.165 176.519 -0.012 0.000 1.259 170 W CA 0.761 58.082 57.345 -0.039 0.000 1.288 170 W CB -0.736 28.715 29.460 -0.014 0.000 1.136 170 W HN 0.342 nan 8.180 nan 0.000 0.640 171 A N 0.616 123.238 122.820 -0.329 0.000 2.390 171 A HA 0.305 4.626 4.320 0.002 0.000 0.232 171 A C 0.629 178.130 177.584 -0.138 0.000 1.233 171 A CA -0.285 51.612 52.037 -0.232 0.000 0.907 171 A CB -0.320 18.375 19.000 -0.509 0.000 0.967 171 A HN 0.169 nan 8.150 nan 0.000 0.512 172 I N 0.529 121.015 120.570 -0.140 0.000 2.301 172 I HA 0.406 4.578 4.170 0.002 0.000 0.292 172 I C 1.413 177.527 176.117 -0.004 0.000 1.046 172 I CA 0.473 61.730 61.300 -0.072 0.000 1.282 172 I CB 0.752 38.707 38.000 -0.075 0.000 1.409 172 I HN 0.366 nan 8.210 nan 0.000 0.484 173 G N 4.192 112.999 108.800 0.012 0.000 2.168 173 G HA2 -0.343 3.619 3.960 0.002 0.000 0.263 173 G HA3 -0.343 3.619 3.960 0.002 0.000 0.263 173 G C 0.800 175.713 174.900 0.023 0.000 0.977 173 G CA 0.861 45.974 45.100 0.021 0.000 0.659 173 G HN 0.709 nan 8.290 nan 0.000 0.533 174 T N -3.054 111.520 114.554 0.033 0.000 3.040 174 T HA 0.450 4.801 4.350 0.002 0.000 0.250 174 T C 2.399 177.137 174.700 0.063 0.000 1.058 174 T CA 1.501 63.631 62.100 0.049 0.000 0.988 174 T CB 0.471 69.385 68.868 0.077 0.000 0.993 174 T HN 2.091 nan 8.240 nan 0.000 0.519 175 G N 1.544 110.382 108.800 0.063 0.000 2.189 175 G HA2 -0.309 3.652 3.960 0.002 0.000 0.267 175 G HA3 -0.309 3.652 3.960 0.002 0.000 0.267 175 G C 0.131 175.092 174.900 0.101 0.000 0.975 175 G CA 0.435 45.576 45.100 0.070 0.000 0.644 175 G HN 0.792 nan 8.290 nan 0.000 0.537 176 K N 1.060 121.545 120.400 0.141 0.000 2.296 176 K HA 0.619 4.940 4.320 0.002 0.000 0.257 176 K C 0.322 177.086 176.600 0.274 0.000 1.088 176 K CA -0.568 55.851 56.287 0.220 0.000 0.980 176 K CB 0.811 33.487 32.500 0.293 0.000 1.430 176 K HN 0.357 nan 8.250 nan 0.000 0.441 177 V N 3.352 123.400 119.914 0.224 0.000 2.775 177 V HA 0.527 4.648 4.120 0.002 0.000 0.299 177 V C -0.037 176.242 176.094 0.308 0.000 1.062 177 V CA -0.263 62.178 62.300 0.235 0.000 1.063 177 V CB 0.900 32.822 31.823 0.167 0.000 0.994 177 V HN 0.899 nan 8.190 nan 0.000 0.483 178 A N 4.736 127.728 122.820 0.287 0.000 2.511 178 A HA 0.459 4.780 4.320 0.002 0.000 0.242 178 A C 0.731 178.388 177.584 0.121 0.000 1.069 178 A CA 0.453 52.677 52.037 0.311 0.000 0.763 178 A CB -0.193 18.949 19.000 0.238 0.000 1.001 178 A HN 1.336 nan 8.150 nan 0.000 0.498 179 T N 1.006 115.656 114.554 0.160 0.000 2.802 179 T HA 0.260 4.611 4.350 0.002 0.000 0.305 179 T C -1.727 172.970 174.700 -0.005 0.000 1.053 179 T CA -0.729 61.409 62.100 0.063 0.000 1.058 179 T CB 0.211 69.119 68.868 0.068 0.000 0.988 179 T HN 0.377 nan 8.240 nan 0.000 0.539 180 P HA -0.149 nan 4.420 nan 0.000 0.216 180 P C 1.759 179.031 177.300 -0.047 0.000 1.153 180 P CA 1.217 64.279 63.100 -0.063 0.000 0.858 180 P CB 0.020 31.698 31.700 -0.038 0.000 0.789 181 Q N -0.387 119.409 119.800 -0.008 0.000 2.079 181 Q HA -0.225 4.116 4.340 0.002 0.000 0.200 181 Q C 2.237 178.255 176.000 0.030 0.000 0.974 181 Q CA 1.500 57.306 55.803 0.005 0.000 0.840 181 Q CB -0.316 28.430 28.738 0.014 0.000 0.898 181 Q HN 0.292 nan 8.270 nan 0.000 0.430 182 Q N -0.253 119.592 119.800 0.075 0.000 2.084 182 Q HA -0.156 4.185 4.340 0.002 0.000 0.202 182 Q C 2.071 178.162 176.000 0.151 0.000 0.978 182 Q CA 1.422 57.317 55.803 0.152 0.000 0.844 182 Q CB -0.183 28.725 28.738 0.283 0.000 0.898 182 Q HN 0.465 nan 8.270 nan 0.000 0.426 183 A N 0.880 123.745 122.820 0.075 0.000 1.855 183 A HA -0.269 4.053 4.320 0.002 0.000 0.215 183 A C 2.088 179.634 177.584 -0.063 0.000 1.191 183 A CA 1.685 53.744 52.037 0.036 0.000 0.613 183 A CB -0.640 18.176 19.000 -0.306 0.000 0.829 183 A HN 0.293 nan 8.150 nan 0.000 0.442 184 Q N 0.342 120.072 119.800 -0.116 0.000 2.096 184 Q HA -0.208 4.133 4.340 0.002 0.000 0.204 184 Q C 1.787 177.780 176.000 -0.011 0.000 0.982 184 Q CA 2.468 58.212 55.803 -0.098 0.000 0.850 184 Q CB -0.450 28.239 28.738 -0.080 0.000 0.901 184 Q HN 0.753 nan 8.270 nan 0.000 0.422 185 E N -0.419 119.784 120.200 0.005 0.000 2.106 185 E HA -0.140 4.211 4.350 0.002 0.000 0.192 185 E C 1.923 178.521 176.600 -0.005 0.000 0.984 185 E CA 0.839 57.246 56.400 0.012 0.000 0.806 185 E CB -0.233 29.481 29.700 0.023 0.000 0.750 185 E HN 0.514 nan 8.360 nan 0.000 0.458 186 A N 1.366 124.162 122.820 -0.040 0.000 1.902 186 A HA -0.207 4.114 4.320 0.002 0.000 0.217 186 A C 1.850 179.335 177.584 -0.164 0.000 1.181 186 A CA 1.359 53.254 52.037 -0.237 0.000 0.623 186 A CB -0.808 17.758 19.000 -0.722 0.000 0.818 186 A HN 0.309 nan 8.150 nan 0.000 0.443 187 H N -0.852 118.107 119.070 -0.185 0.000 2.357 187 H HA -0.053 4.504 4.556 0.002 0.000 0.301 187 H C 2.565 177.866 175.328 -0.044 0.000 1.082 187 H CA 0.974 56.974 56.048 -0.080 0.000 1.342 187 H CB -0.023 29.729 29.762 -0.017 0.000 1.389 187 H HN 0.566 nan 8.280 nan 0.000 0.511 188 A N 1.187 124.061 122.820 0.090 0.000 1.933 188 A HA -0.149 4.172 4.320 0.002 0.000 0.218 188 A C 2.420 180.027 177.584 0.039 0.000 1.175 188 A CA 1.167 53.233 52.037 0.048 0.000 0.628 188 A CB -0.662 18.354 19.000 0.027 0.000 0.814 188 A HN 0.299 nan 8.150 nan 0.000 0.444 189 L N -0.084 121.151 121.223 0.020 0.000 2.005 189 L HA -0.107 4.234 4.340 0.002 0.000 0.207 189 L C 2.289 179.196 176.870 0.062 0.000 1.072 189 L CA 1.792 56.650 54.840 0.030 0.000 0.744 189 L CB -0.348 41.708 42.059 -0.006 0.000 0.895 189 L HN 0.433 nan 8.230 nan 0.000 0.433 190 I N -0.644 119.933 120.570 0.012 0.000 2.163 190 I HA -0.347 3.824 4.170 0.002 0.000 0.243 190 I C 2.768 178.962 176.117 0.129 0.000 1.085 190 I CA 1.693 63.020 61.300 0.044 0.000 1.347 190 I CB -0.403 37.575 38.000 -0.037 0.000 1.044 190 I HN 0.292 nan 8.210 nan 0.000 0.408 191 R N 0.243 120.792 120.500 0.081 0.000 2.092 191 R HA -0.164 4.177 4.340 0.002 0.000 0.231 191 R C 2.552 178.888 176.300 0.059 0.000 1.119 191 R CA 1.591 57.733 56.100 0.070 0.000 0.970 191 R CB -0.177 30.153 30.300 0.049 0.000 0.864 191 R HN 0.236 nan 8.270 nan 0.000 0.440 192 S N -0.360 115.381 115.700 0.068 0.000 2.370 192 S HA -0.204 4.267 4.470 0.002 0.000 0.226 192 S C 1.547 176.182 174.600 0.057 0.000 1.033 192 S CA 1.394 59.621 58.200 0.045 0.000 1.011 192 S CB -0.342 62.888 63.200 0.051 0.000 0.852 192 S HN 0.620 nan 8.310 nan 0.000 0.457 193 W N 1.463 122.733 121.300 -0.051 0.000 2.381 193 W HA -0.063 4.599 4.660 0.004 0.000 0.301 193 W C 1.985 178.444 176.519 -0.100 0.000 1.205 193 W CA 1.359 58.671 57.345 -0.055 0.000 1.285 193 W CB -0.504 28.938 29.460 -0.029 0.000 1.133 193 W HN 0.088 nan 8.180 nan 0.000 0.521 194 V N 0.113 120.135 119.914 0.180 0.000 2.343 194 V HA -0.335 3.786 4.120 0.002 0.000 0.247 194 V C 2.474 178.377 176.094 -0.319 0.000 1.051 194 V CA 2.174 64.392 62.300 -0.135 0.000 1.036 194 V CB -1.396 30.369 31.823 -0.096 0.000 0.654 194 V HN 0.326 nan 8.190 nan 0.000 0.451 195 S N -0.217 115.369 115.700 -0.191 0.000 2.359 195 S HA -0.219 4.252 4.470 0.002 0.000 0.224 195 S C 2.224 176.675 174.600 -0.249 0.000 1.035 195 S CA 2.250 60.337 58.200 -0.189 0.000 1.018 195 S CB -0.286 62.849 63.200 -0.110 0.000 0.876 195 S HN 0.656 nan 8.310 nan 0.000 0.448 196 S N 0.873 116.400 115.700 -0.287 0.000 2.368 196 S HA 0.053 4.524 4.470 0.002 0.000 0.224 196 S C 1.893 176.241 174.600 -0.420 0.000 1.029 196 S CA 0.816 58.830 58.200 -0.309 0.000 0.988 196 S CB -0.157 62.870 63.200 -0.288 0.000 0.838 196 S HN 0.401 nan 8.310 nan 0.000 0.462 197 K N 0.438 120.428 120.400 -0.684 0.000 2.242 197 K HA 0.273 4.595 4.320 0.002 0.000 0.200 197 K C 1.512 177.787 176.600 -0.541 0.000 1.050 197 K CA 0.529 56.363 56.287 -0.755 0.000 0.981 197 K CB -0.030 31.577 32.500 -1.488 0.000 0.795 197 K HN 0.343 nan 8.250 nan 0.000 0.477 198 I N -1.196 119.043 120.570 -0.552 0.000 3.565 198 I HA 0.217 4.388 4.170 0.002 0.000 0.287 198 I C 0.832 176.743 176.117 -0.343 0.000 1.193 198 I CA 0.430 61.441 61.300 -0.481 0.000 1.402 198 I CB -0.198 37.312 38.000 -0.816 0.000 1.284 198 I HN 0.058 nan 8.210 nan 0.000 0.454 199 G N 0.198 108.808 108.800 -0.317 0.000 2.322 199 G HA2 0.341 4.303 3.960 0.002 0.000 0.289 199 G HA3 0.341 4.303 3.960 0.002 0.000 0.289 199 G C 0.307 175.101 174.900 -0.177 0.000 1.687 199 G CA -0.160 44.814 45.100 -0.209 0.000 0.944 199 G HN 0.161 nan 8.290 nan 0.000 0.718 200 A N 0.894 123.638 122.820 -0.127 0.000 1.972 200 A HA 0.038 4.359 4.320 0.002 0.000 0.219 200 A C 2.119 179.659 177.584 -0.073 0.000 1.169 200 A CA 2.657 54.638 52.037 -0.094 0.000 0.635 200 A CB -0.504 18.454 19.000 -0.071 0.000 0.810 200 A HN 1.033 nan 8.150 nan 0.000 0.446 201 D N 0.123 120.482 120.400 -0.068 0.000 2.097 201 D HA -0.133 4.508 4.640 0.002 0.000 0.195 201 D C 1.684 177.961 176.300 -0.038 0.000 0.989 201 D CA 1.555 55.529 54.000 -0.042 0.000 0.827 201 D CB -1.146 39.635 40.800 -0.032 0.000 0.966 201 D HN 0.204 nan 8.370 nan 0.000 0.456 202 V N 1.209 121.079 119.914 -0.072 0.000 2.295 202 V HA -0.219 3.902 4.120 0.002 0.000 0.246 202 V C 2.777 178.836 176.094 -0.058 0.000 1.049 202 V CA 1.957 64.216 62.300 -0.069 0.000 1.024 202 V CB -1.067 30.636 31.823 -0.201 0.000 0.648 202 V HN 0.408 nan 8.190 nan 0.000 0.447 203 A N 0.510 123.269 122.820 -0.102 0.000 1.908 203 A HA -0.158 4.164 4.320 0.002 0.000 0.218 203 A C 2.397 179.977 177.584 -0.007 0.000 1.181 203 A CA 2.108 54.109 52.037 -0.061 0.000 0.627 203 A CB -1.231 17.722 19.000 -0.078 0.000 0.818 203 A HN 0.557 nan 8.150 nan 0.000 0.445 204 G N -1.038 107.756 108.800 -0.010 0.000 2.443 204 G HA2 -0.092 3.869 3.960 0.002 0.000 0.219 204 G HA3 -0.092 3.869 3.960 0.002 0.000 0.219 204 G C 1.296 176.214 174.900 0.030 0.000 1.131 204 G CA 0.872 45.977 45.100 0.008 0.000 0.775 204 G HN 0.510 nan 8.290 nan 0.000 0.547 205 E N -0.512 119.712 120.200 0.040 0.000 2.400 205 E HA 0.101 4.453 4.350 0.002 0.000 0.195 205 E C 0.653 177.308 176.600 0.091 0.000 1.012 205 E CA -0.463 55.975 56.400 0.063 0.000 0.875 205 E CB 0.121 29.859 29.700 0.063 0.000 0.859 205 E HN 0.354 nan 8.360 nan 0.000 0.498 206 L N 2.285 123.568 121.223 0.100 0.000 2.462 206 L HA 0.095 4.436 4.340 0.002 0.000 0.272 206 L C -0.177 176.771 176.870 0.130 0.000 1.166 206 L CA -0.026 54.902 54.840 0.146 0.000 0.880 206 L CB 0.370 42.531 42.059 0.169 0.000 1.142 206 L HN -0.298 nan 8.230 nan 0.000 0.473 207 R N 5.689 126.275 120.500 0.143 0.000 2.267 207 R HA 0.478 4.820 4.340 0.002 0.000 0.319 207 R C -0.778 175.600 176.300 0.130 0.000 1.067 207 R CA 0.184 56.366 56.100 0.138 0.000 0.936 207 R CB 0.302 30.696 30.300 0.156 0.000 1.006 207 R HN 0.632 nan 8.270 nan 0.000 0.452 208 I N 5.478 126.118 120.570 0.117 0.000 2.355 208 I HA 0.267 4.438 4.170 0.002 0.000 0.288 208 I C -0.378 175.824 176.117 0.142 0.000 0.999 208 I CA -0.565 60.770 61.300 0.058 0.000 1.163 208 I CB 0.907 38.877 38.000 -0.050 0.000 1.316 208 I HN 0.290 nan 8.210 nan 0.000 0.454 209 L N 5.934 127.234 121.223 0.128 0.000 2.343 209 L HA 0.432 4.773 4.340 0.002 0.000 0.275 209 L C -0.592 176.470 176.870 0.320 0.000 1.056 209 L CA -0.884 54.069 54.840 0.188 0.000 0.804 209 L CB 1.106 43.250 42.059 0.140 0.000 1.203 209 L HN 0.456 nan 8.230 nan 0.000 0.440 210 Y N 0.948 121.408 120.300 0.267 0.000 2.334 210 Y HA 0.673 5.224 4.550 0.001 0.000 0.328 210 Y C 0.185 176.275 175.900 0.318 0.000 1.130 210 Y CA -0.427 57.904 58.100 0.384 0.000 1.163 210 Y CB 1.755 40.416 38.460 0.335 0.000 1.207 210 Y HN 0.548 nan 8.280 nan 0.000 0.471 211 G N 1.397 109.676 108.800 -0.868 0.000 2.612 211 G HA2 0.552 4.513 3.960 0.002 0.000 0.298 211 G HA3 0.552 4.513 3.960 0.002 0.000 0.298 211 G C -0.781 173.567 174.900 -0.921 0.000 1.336 211 G CA -0.679 44.063 45.100 -0.597 0.000 0.953 211 G HN 1.423 nan 8.290 nan 0.000 0.482 212 G N -0.381 108.198 108.800 -0.367 0.000 2.881 212 G HA2 0.387 4.349 3.960 0.002 0.000 0.597 212 G HA3 0.387 4.349 3.960 0.002 0.000 0.597 212 G C 0.307 175.222 174.900 0.026 0.000 1.188 212 G CA 0.198 45.161 45.100 -0.228 0.000 1.218 212 G HN 1.909 nan 8.290 nan 0.000 0.544 213 S N -1.916 113.810 115.700 0.045 0.000 3.749 213 S HA -0.204 4.267 4.470 0.002 0.000 0.348 213 S C 0.787 175.461 174.600 0.124 0.000 1.045 213 S CA 0.732 58.983 58.200 0.084 0.000 1.051 213 S CB -1.330 61.927 63.200 0.094 0.000 0.898 213 S HN 1.763 nan 8.310 nan 0.000 0.472 214 V N 3.170 123.156 119.914 0.120 0.000 2.498 214 V HA 0.425 4.546 4.120 0.002 0.000 0.279 214 V C 0.747 176.835 176.094 -0.009 0.000 1.048 214 V CA -0.246 62.090 62.300 0.060 0.000 0.967 214 V CB 1.220 33.049 31.823 0.011 0.000 0.988 214 V HN 0.745 nan 8.190 nan 0.000 0.473 215 N N 2.829 121.502 118.700 -0.045 0.000 2.701 215 N HA 0.414 5.155 4.740 0.002 0.000 0.290 215 N C 1.037 176.490 175.510 -0.096 0.000 1.338 215 N CA -0.292 52.732 53.050 -0.043 0.000 0.799 215 N CB 2.004 40.489 38.487 -0.005 0.000 1.491 215 N HN 0.457 nan 8.380 nan 0.000 0.540 216 G N 0.475 109.235 108.800 -0.067 0.000 2.469 216 G HA2 -0.372 3.589 3.960 0.002 0.000 0.219 216 G HA3 -0.372 3.589 3.960 0.002 0.000 0.219 216 G C 1.360 176.220 174.900 -0.067 0.000 1.150 216 G CA 1.379 46.431 45.100 -0.080 0.000 0.763 216 G HN 0.756 nan 8.290 nan 0.000 0.561 217 K N 1.672 122.048 120.400 -0.039 0.000 1.978 217 K HA -0.213 4.108 4.320 0.002 0.000 0.214 217 K C 2.349 178.934 176.600 -0.025 0.000 1.049 217 K CA 2.114 58.388 56.287 -0.022 0.000 0.939 217 K CB -0.356 32.140 32.500 -0.007 0.000 0.721 217 K HN 0.450 nan 8.250 nan 0.000 0.441 218 N N 0.120 118.803 118.700 -0.029 0.000 2.457 218 N HA -0.023 4.718 4.740 0.002 0.000 0.180 218 N C 1.442 176.932 175.510 -0.032 0.000 1.050 218 N CA 1.044 54.084 53.050 -0.017 0.000 0.906 218 N CB -0.255 38.233 38.487 0.002 0.000 0.968 218 N HN 0.309 nan 8.380 nan 0.000 0.445 219 A N 1.043 123.785 122.820 -0.130 0.000 1.933 219 A HA -0.100 4.221 4.320 0.002 0.000 0.218 219 A C 2.304 179.936 177.584 0.079 0.000 1.175 219 A CA 1.188 53.066 52.037 -0.266 0.000 0.628 219 A CB -0.681 17.912 19.000 -0.679 0.000 0.814 219 A HN 0.349 nan 8.150 nan 0.000 0.444 220 R N -0.840 119.686 120.500 0.044 0.000 2.073 220 R HA -0.113 4.228 4.340 0.002 0.000 0.234 220 R C 2.086 178.475 176.300 0.148 0.000 1.134 220 R CA 2.036 58.200 56.100 0.108 0.000 0.952 220 R CB -0.536 29.787 30.300 0.038 0.000 0.850 220 R HN 0.463 nan 8.270 nan 0.000 0.433 221 T N 1.375 115.983 114.554 0.089 0.000 2.821 221 T HA -0.053 4.298 4.350 0.002 0.000 0.267 221 T C 1.780 176.524 174.700 0.073 0.000 1.046 221 T CA 1.005 63.143 62.100 0.064 0.000 1.139 221 T CB -0.054 68.831 68.868 0.029 0.000 0.871 221 T HN 0.155 nan 8.240 nan 0.000 0.454 222 L N -0.371 120.924 121.223 0.119 0.000 2.017 222 L HA -0.097 4.244 4.340 0.002 0.000 0.208 222 L C 2.338 179.294 176.870 0.144 0.000 1.073 222 L CA 1.498 56.407 54.840 0.114 0.000 0.745 222 L CB -0.499 41.699 42.059 0.231 0.000 0.894 222 L HN 0.260 nan 8.230 nan 0.000 0.432 223 Y N 0.429 120.869 120.300 0.234 0.000 2.333 223 Y HA -0.241 4.310 4.550 0.001 0.000 0.290 223 Y C 2.631 178.546 175.900 0.025 0.000 1.144 223 Y CA 1.239 59.408 58.100 0.115 0.000 1.228 223 Y CB -0.028 38.565 38.460 0.222 0.000 0.985 223 Y HN 0.189 nan 8.280 nan 0.000 0.542 224 Q N 0.310 120.131 119.800 0.036 0.000 2.364 224 Q HA -0.110 4.232 4.340 0.002 0.000 0.207 224 Q C 0.348 176.271 176.000 -0.128 0.000 0.970 224 Q CA 0.723 56.501 55.803 -0.043 0.000 0.888 224 Q CB -0.314 28.435 28.738 0.019 0.000 0.951 224 Q HN 0.512 nan 8.270 nan 0.000 0.469 225 Q N 0.480 120.187 119.800 -0.154 0.000 2.361 225 Q HA -0.024 4.317 4.340 0.002 0.000 0.276 225 Q C 1.122 177.003 176.000 -0.198 0.000 1.022 225 Q CA 0.214 55.921 55.803 -0.161 0.000 0.898 225 Q CB 0.475 29.107 28.738 -0.176 0.000 1.246 225 Q HN 0.222 nan 8.270 nan 0.000 0.410 226 R N 2.378 122.799 120.500 -0.131 0.000 2.113 226 R HA -0.189 4.152 4.340 0.002 0.000 0.244 226 R C 0.111 176.346 176.300 -0.109 0.000 1.142 226 R CA 1.989 58.025 56.100 -0.107 0.000 0.953 226 R CB 0.286 30.550 30.300 -0.061 0.000 0.860 226 R HN 0.586 nan 8.270 nan 0.000 0.438 227 D N 0.008 120.354 120.400 -0.089 0.000 2.402 227 D HA 0.092 4.734 4.640 0.002 0.000 0.216 227 D C -0.665 175.659 176.300 0.040 0.000 1.128 227 D CA 0.043 54.040 54.000 -0.006 0.000 0.833 227 D CB 0.958 41.797 40.800 0.065 0.000 0.971 227 D HN 0.005 nan 8.370 nan 0.000 0.503 228 V N 1.509 121.322 119.914 -0.169 0.000 2.383 228 V HA 0.166 4.287 4.120 0.002 0.000 0.275 228 V C 0.587 176.538 176.094 -0.238 0.000 1.036 228 V CA -0.335 61.840 62.300 -0.208 0.000 0.889 228 V CB 1.323 32.909 31.823 -0.395 0.000 0.985 228 V HN 0.019 nan 8.190 nan 0.000 0.459 229 N N 3.336 122.028 118.700 -0.013 0.000 2.235 229 N HA 0.524 5.265 4.740 0.002 0.000 0.231 229 N C 0.435 176.070 175.510 0.208 0.000 1.177 229 N CA 0.346 53.457 53.050 0.101 0.000 0.874 229 N CB 1.139 39.697 38.487 0.118 0.000 1.097 229 N HN 0.924 nan 8.380 nan 0.000 0.518 230 G N 0.182 108.979 108.800 -0.006 0.000 2.278 230 G HA2 0.112 4.073 3.960 0.002 0.000 0.265 230 G HA3 0.112 4.073 3.960 0.002 0.000 0.265 230 G C -1.953 172.555 174.900 -0.652 0.000 1.329 230 G CA -1.001 43.964 45.100 -0.225 0.000 1.017 230 G HN 0.032 nan 8.290 nan 0.000 0.472 231 F N -0.921 119.164 119.950 0.225 0.000 2.619 231 F HA 0.722 5.251 4.527 0.003 0.000 0.308 231 F C -0.447 175.460 175.800 0.179 0.000 1.097 231 F CA -0.784 57.350 58.000 0.224 0.000 0.953 231 F CB 2.265 41.395 39.000 0.216 0.000 1.287 231 F HN 0.495 nan 8.300 nan 0.000 0.446 232 L N 2.762 124.177 121.223 0.319 0.000 2.295 232 L HA 0.907 5.248 4.340 0.002 0.000 0.281 232 L C -0.680 176.298 176.870 0.181 0.000 1.018 232 L CA -0.300 54.661 54.840 0.201 0.000 0.841 232 L CB 0.287 42.423 42.059 0.129 0.000 1.218 232 L HN 0.718 nan 8.230 nan 0.000 0.424 233 A N 3.136 126.063 122.820 0.178 0.000 2.437 233 A HA 0.921 5.243 4.320 0.002 0.000 0.292 233 A C 0.157 177.766 177.584 0.042 0.000 1.173 233 A CA -0.230 51.898 52.037 0.151 0.000 0.785 233 A CB 0.681 19.845 19.000 0.273 0.000 1.351 233 A HN 0.811 nan 8.150 nan 0.000 0.431 239 K N 3.719 124.284 120.400 0.276 0.000 2.548 239 K HA 0.596 4.917 4.320 0.002 0.000 0.282 239 K C -2.381 174.424 176.600 0.341 0.000 1.006 239 K CA -1.551 54.875 56.287 0.231 0.000 0.892 239 K CB 2.166 34.752 32.500 0.143 0.000 1.499 239 K HN -0.014 nan 8.250 nan 0.000 0.433 240 P HA -0.172 nan 4.420 nan 0.000 0.216 240 P C 0.314 177.774 177.300 0.268 0.000 1.150 240 P CA 1.446 64.686 63.100 0.234 0.000 0.843 240 P CB 0.295 32.066 31.700 0.119 0.000 0.787 241 E N -1.807 118.514 120.200 0.202 0.000 2.333 241 E HA -0.151 4.201 4.350 0.002 0.000 0.198 241 E C 1.497 178.198 176.600 0.168 0.000 1.007 241 E CA 0.441 56.928 56.400 0.144 0.000 0.845 241 E CB -1.204 28.553 29.700 0.095 0.000 0.766 241 E HN 0.238 nan 8.360 nan 0.000 0.507 242 F N 0.388 120.404 119.950 0.109 0.000 2.192 242 F HA -0.246 4.282 4.527 0.001 0.000 0.301 242 F C 1.835 177.619 175.800 -0.027 0.000 1.079 242 F CA 0.892 58.912 58.000 0.033 0.000 1.303 242 F CB -0.231 38.804 39.000 0.058 0.000 1.024 242 F HN -0.112 nan 8.300 nan 0.000 0.494 243 V N 0.442 120.372 119.914 0.027 0.000 2.332 243 V HA -0.327 3.794 4.120 0.002 0.000 0.248 243 V C 2.097 178.104 176.094 -0.145 0.000 1.055 243 V CA 2.351 64.607 62.300 -0.074 0.000 1.038 243 V CB -0.645 31.245 31.823 0.110 0.000 0.651 243 V HN 0.300 nan 8.190 nan 0.000 0.450 244 D N -0.359 119.989 120.400 -0.085 0.000 2.183 244 D HA -0.058 4.583 4.640 0.002 0.000 0.203 244 D C 2.061 178.259 176.300 -0.171 0.000 0.969 244 D CA 1.073 55.016 54.000 -0.095 0.000 0.842 244 D CB -0.069 40.701 40.800 -0.050 0.000 0.957 244 D HN 0.412 nan 8.370 nan 0.000 0.484 245 I N 0.864 121.290 120.570 -0.240 0.000 2.226 245 I HA -0.220 3.951 4.170 0.002 0.000 0.245 245 I C 2.402 178.320 176.117 -0.331 0.000 1.100 245 I CA 0.664 61.768 61.300 -0.326 0.000 1.374 245 I CB -0.123 37.701 38.000 -0.293 0.000 1.057 245 I HN -0.077 nan 8.210 nan 0.000 0.413 246 I N 0.793 121.058 120.570 -0.509 0.000 2.151 246 I HA -0.366 3.805 4.170 0.002 0.000 0.243 246 I C 2.626 178.656 176.117 -0.146 0.000 1.080 246 I CA 1.594 62.647 61.300 -0.412 0.000 1.339 246 I CB -0.457 37.226 38.000 -0.530 0.000 1.039 246 I HN 0.199 nan 8.210 nan 0.000 0.409 247 K N 1.259 121.581 120.400 -0.131 0.000 2.152 247 K HA -0.195 4.126 4.320 0.002 0.000 0.206 247 K C 1.984 178.496 176.600 -0.147 0.000 1.048 247 K CA 1.475 57.712 56.287 -0.083 0.000 0.933 247 K CB -0.093 32.361 32.500 -0.076 0.000 0.721 247 K HN 0.354 nan 8.250 nan 0.000 0.447 248 A N 0.514 123.251 122.820 -0.138 0.000 2.168 248 A HA -0.053 4.268 4.320 0.002 0.000 0.215 248 A C 1.650 179.110 177.584 -0.207 0.000 1.152 248 A CA 1.411 53.386 52.037 -0.103 0.000 0.716 248 A CB -0.491 18.470 19.000 -0.065 0.000 0.794 248 A HN 0.524 nan 8.150 nan 0.000 0.465 249 T N -2.632 111.714 114.554 -0.347 0.000 3.235 249 T HA 0.163 4.514 4.350 0.002 0.000 0.251 249 T C 0.715 174.996 174.700 -0.700 0.000 1.060 249 T CA -0.301 61.283 62.100 -0.861 0.000 0.949 249 T CB -0.062 68.554 68.868 -0.420 0.000 1.020 249 T HN 0.312 nan 8.240 nan 0.000 0.564 250 Q N 0.000 119.420 119.800 -0.634 0.000 2.315 250 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 250 Q CA 0.000 55.406 55.803 -0.662 0.000 1.022 250 Q CB 0.000 28.404 28.738 -0.556 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481