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 2ey4_1_A DATA FIRST_RESID 8 DATA SEQUENCE EVRRILPADI KREVLIKDEN AETNPDWGFP PEKRPIEMHI QFGVINLDKP DATA SEQUENCE PGPTSHEVVA WIKKILNLEK AGHGGTLDPK VSGVLPVALE KATRVVQALL DATA SEQUENCE PAGKEYVALM HLHGDVPEDK IIQVMKEFEG EIIQRPPLRS AVKRRLRTRK DATA SEQUENCE VYYIEVLEIE GRDVLFRVGV EAGTYIRSLI HHIGLALGVG AHMSELRRTR DATA SEQUENCE SGPFKEDETL ITLHDLVDYY YFWKEDGIEE YFRKAIQPME KAVEHLPKVW DATA SEQUENCE IKDSAVAAVT HGADLAVPGI AKLHAGIKRG DLVAIMTLKD ELVALGKAMM DATA SEQUENCE TSQEMLEKTK GIAVDVEKVF MPRDWYPKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.615 176.600 0.025 0.000 1.382 8 E CA 0.000 56.408 56.400 0.013 0.000 0.976 8 E CB 0.000 29.707 29.700 0.012 0.000 0.812 9 V N 4.295 124.232 119.914 0.038 0.000 2.946 9 V HA 0.309 4.431 4.120 0.002 0.000 0.258 9 V C -0.934 175.222 176.094 0.104 0.000 1.726 9 V CA -0.531 61.806 62.300 0.061 0.000 0.940 9 V CB 1.735 33.587 31.823 0.049 0.000 1.309 9 V HN 0.526 nan 8.190 nan 0.000 0.458 10 R N 2.589 123.179 120.500 0.150 0.000 2.535 10 R HA 0.219 4.561 4.340 0.002 0.000 0.233 10 R C 1.380 177.866 176.300 0.310 0.000 1.202 10 R CA 0.407 56.674 56.100 0.278 0.000 1.205 10 R CB -0.513 29.927 30.300 0.233 0.000 1.153 10 R HN 0.537 nan 8.270 nan 0.000 0.512 11 R N 0.620 121.242 120.500 0.203 0.000 2.280 11 R HA 0.201 4.543 4.340 0.002 0.000 0.195 11 R C 0.289 176.695 176.300 0.176 0.000 0.935 11 R CA 0.587 56.802 56.100 0.191 0.000 1.033 11 R CB 0.149 30.504 30.300 0.092 0.000 0.964 11 R HN 0.333 nan 8.270 nan 0.000 0.489 12 I N -3.406 117.243 120.570 0.131 0.000 3.264 12 I HA 0.409 4.581 4.170 0.002 0.000 0.315 12 I C -1.052 175.059 176.117 -0.010 0.000 1.154 12 I CA -1.774 59.546 61.300 0.034 0.000 0.962 12 I CB 1.146 39.102 38.000 -0.074 0.000 1.265 12 I HN -0.309 nan 8.210 nan 0.000 0.463 13 L N 3.250 124.472 121.223 -0.002 0.000 2.410 13 L HA 0.295 4.636 4.340 0.002 0.000 0.273 13 L C -1.660 175.056 176.870 -0.257 0.000 1.152 13 L CA -1.102 53.611 54.840 -0.212 0.000 0.855 13 L CB 0.158 42.199 42.059 -0.030 0.000 1.129 13 L HN 0.471 nan 8.230 nan 0.000 0.463 14 P HA -0.212 nan 4.420 nan 0.000 0.217 14 P C 1.136 178.374 177.300 -0.104 0.000 1.148 14 P CA 1.676 64.651 63.100 -0.209 0.000 0.834 14 P CB 0.210 31.797 31.700 -0.188 0.000 0.783 15 A N -0.512 122.261 122.820 -0.078 0.000 2.125 15 A HA -0.191 4.130 4.320 0.002 0.000 0.219 15 A C 1.811 179.370 177.584 -0.042 0.000 1.156 15 A CA 1.636 53.658 52.037 -0.026 0.000 0.671 15 A CB -1.017 17.973 19.000 -0.017 0.000 0.794 15 A HN 0.145 nan 8.150 nan 0.000 0.459 16 D N -0.395 119.969 120.400 -0.060 0.000 2.323 16 D HA 0.097 4.738 4.640 0.002 0.000 0.209 16 D C 0.402 176.672 176.300 -0.050 0.000 0.973 16 D CA 0.319 54.288 54.000 -0.052 0.000 0.874 16 D CB 0.079 40.844 40.800 -0.057 0.000 0.930 16 D HN 0.439 nan 8.370 nan 0.000 0.521 17 I N 2.824 123.359 120.570 -0.059 0.000 2.396 17 I HA 0.025 4.196 4.170 0.002 0.000 0.289 17 I C 0.763 176.844 176.117 -0.061 0.000 1.056 17 I CA -0.480 60.787 61.300 -0.054 0.000 1.365 17 I CB 0.650 38.617 38.000 -0.055 0.000 1.407 17 I HN -0.208 nan 8.210 nan 0.000 0.509 18 K N 7.353 127.724 120.400 -0.049 0.000 2.218 18 K HA 0.533 4.855 4.320 0.002 0.000 0.276 18 K C -0.547 176.009 176.600 -0.072 0.000 1.022 18 K CA -0.717 55.538 56.287 -0.054 0.000 0.946 18 K CB 1.308 33.796 32.500 -0.020 0.000 1.000 18 K HN 0.539 nan 8.250 nan 0.000 0.468 19 R N 1.160 121.582 120.500 -0.130 0.000 2.758 19 R HA 0.170 4.511 4.340 0.002 0.000 0.265 19 R C -0.514 175.793 176.300 0.012 0.000 1.016 19 R CA -0.926 55.097 56.100 -0.128 0.000 1.040 19 R CB 1.453 31.538 30.300 -0.360 0.000 1.152 19 R HN 0.769 nan 8.270 nan 0.000 0.503 20 E N 1.066 121.306 120.200 0.066 0.000 2.313 20 E HA 0.194 4.545 4.350 0.002 0.000 0.272 20 E C -1.048 175.684 176.600 0.220 0.000 1.038 20 E CA -0.546 55.920 56.400 0.111 0.000 0.863 20 E CB 1.277 31.018 29.700 0.069 0.000 1.060 20 E HN 0.181 nan 8.360 nan 0.000 0.402 21 V N 5.918 125.936 119.914 0.174 0.000 2.333 21 V HA 0.229 4.350 4.120 0.002 0.000 0.274 21 V C 0.041 176.184 176.094 0.081 0.000 1.028 21 V CA -0.544 61.851 62.300 0.157 0.000 0.851 21 V CB 0.577 32.409 31.823 0.014 0.000 1.000 21 V HN 0.575 nan 8.190 nan 0.000 0.456 22 L N 5.645 126.930 121.223 0.103 0.000 2.312 22 L HA 0.529 4.870 4.340 0.002 0.000 0.281 22 L C -0.363 176.535 176.870 0.045 0.000 1.070 22 L CA -0.501 54.378 54.840 0.065 0.000 0.805 22 L CB 1.139 43.242 42.059 0.073 0.000 1.174 22 L HN 0.374 nan 8.230 nan 0.000 0.434 23 I N 3.089 123.671 120.570 0.019 0.000 2.312 23 I HA 0.180 4.352 4.170 0.002 0.000 0.290 23 I C 0.714 176.841 176.117 0.016 0.000 1.008 23 I CA -0.020 61.283 61.300 0.005 0.000 1.226 23 I CB 1.439 39.428 38.000 -0.018 0.000 1.371 23 I HN 0.762 nan 8.210 nan 0.000 0.468 24 K N 3.332 123.747 120.400 0.025 0.000 2.141 24 K HA 0.017 4.338 4.320 0.002 0.000 0.202 24 K C 0.088 176.698 176.600 0.016 0.000 1.045 24 K CA 0.753 57.054 56.287 0.024 0.000 0.971 24 K CB 0.512 33.032 32.500 0.034 0.000 0.795 24 K HN 0.545 nan 8.250 nan 0.000 0.459 25 D N 0.566 120.975 120.400 0.015 0.000 2.473 25 D HA 0.094 4.735 4.640 0.002 0.000 0.253 25 D C -0.401 175.899 176.300 -0.000 0.000 1.233 25 D CA -0.088 53.918 54.000 0.010 0.000 0.908 25 D CB 1.607 42.417 40.800 0.017 0.000 1.170 25 D HN 0.074 nan 8.370 nan 0.000 0.558 26 E N 1.628 121.824 120.200 -0.007 0.000 2.274 26 E HA -0.060 4.291 4.350 0.002 0.000 0.194 26 E C 0.563 177.153 176.600 -0.017 0.000 0.996 26 E CA 0.689 57.078 56.400 -0.018 0.000 0.840 26 E CB 0.214 29.903 29.700 -0.018 0.000 0.772 26 E HN 0.337 nan 8.360 nan 0.000 0.491 27 N N 0.159 118.855 118.700 -0.008 0.000 2.268 27 N HA 0.138 4.880 4.740 0.002 0.000 0.204 27 N C -0.646 174.865 175.510 0.000 0.000 1.124 27 N CA -0.066 52.981 53.050 -0.006 0.000 0.838 27 N CB 0.799 39.284 38.487 -0.004 0.000 0.994 27 N HN 0.039 nan 8.380 nan 0.000 0.489 28 A N 0.684 123.507 122.820 0.005 0.000 2.477 28 A HA 0.216 4.537 4.320 0.002 0.000 0.246 28 A C 0.233 177.827 177.584 0.015 0.000 1.078 28 A CA 0.248 52.296 52.037 0.019 0.000 0.770 28 A CB 0.323 19.340 19.000 0.028 0.000 1.011 28 A HN 0.258 nan 8.150 nan 0.000 0.494 29 E N -0.032 120.184 120.200 0.027 0.000 2.359 29 E HA 0.602 4.953 4.350 0.002 0.000 0.266 29 E C -0.887 175.746 176.600 0.055 0.000 0.920 29 E CA -0.761 55.652 56.400 0.021 0.000 0.788 29 E CB 2.151 31.851 29.700 0.001 0.000 1.279 29 E HN 0.564 nan 8.360 nan 0.000 0.438 30 T N 0.631 115.216 114.554 0.052 0.000 2.887 30 T HA 0.221 4.572 4.350 0.002 0.000 0.288 30 T C -0.864 173.857 174.700 0.035 0.000 1.021 30 T CA -0.815 61.352 62.100 0.112 0.000 1.000 30 T CB 0.946 69.907 68.868 0.155 0.000 1.034 30 T HN 0.345 nan 8.240 nan 0.000 0.467 31 N N 4.526 123.240 118.700 0.022 0.000 2.420 31 N HA 0.230 4.971 4.740 0.002 0.000 0.262 31 N C -1.346 174.046 175.510 -0.196 0.000 1.144 31 N CA -2.050 50.854 53.050 -0.243 0.000 0.952 31 N CB 1.588 39.613 38.487 -0.770 0.000 1.081 31 N HN 0.403 nan 8.380 nan 0.000 0.480 32 P HA -0.071 nan 4.420 nan 0.000 0.225 32 P C -0.013 177.149 177.300 -0.229 0.000 1.148 32 P CA 0.891 63.889 63.100 -0.169 0.000 0.779 32 P CB 0.555 32.168 31.700 -0.145 0.000 0.780 33 D N -1.782 118.423 120.400 -0.326 0.000 2.323 33 D HA -0.024 4.617 4.640 0.002 0.000 0.209 33 D C 0.590 176.747 176.300 -0.237 0.000 0.973 33 D CA 0.642 54.449 54.000 -0.320 0.000 0.874 33 D CB -0.129 40.436 40.800 -0.391 0.000 0.930 33 D HN 0.199 nan 8.370 nan 0.000 0.521 34 W N 0.947 122.030 121.300 -0.361 0.000 2.516 34 W HA 0.549 5.211 4.660 0.002 0.000 0.343 34 W C 1.032 177.070 176.519 -0.802 0.000 1.094 34 W CA -0.891 56.085 57.345 -0.614 0.000 1.250 34 W CB 0.486 29.505 29.460 -0.734 0.000 1.308 34 W HN 0.026 nan 8.180 nan 0.000 0.588 35 G N 1.089 109.474 108.800 -0.691 0.000 2.730 35 G HA2 -0.146 3.815 3.960 0.002 0.000 0.686 35 G HA3 -0.146 3.815 3.960 0.002 0.000 0.686 35 G C -1.696 172.716 174.900 -0.814 0.000 1.343 35 G CA -1.089 43.737 45.100 -0.456 0.000 0.826 35 G HN 0.302 nan 8.290 nan 0.000 0.582 36 F N 1.190 120.724 119.950 -0.693 0.000 2.686 36 F HA 0.444 4.972 4.527 0.002 0.000 0.365 36 F C -1.972 173.628 175.800 -0.333 0.000 1.196 36 F CA -1.499 56.071 58.000 -0.717 0.000 1.198 36 F CB 2.207 40.432 39.000 -1.292 0.000 1.454 36 F HN 0.244 nan 8.300 nan 0.000 0.539 37 P HA 0.083 nan 4.420 nan 0.000 0.270 37 P C -1.938 175.388 177.300 0.043 0.000 1.223 37 P CA -0.869 62.251 63.100 0.034 0.000 0.785 37 P CB 0.523 32.226 31.700 0.006 0.000 0.923 38 P HA -0.242 nan 4.420 nan 0.000 0.217 38 P C 0.898 178.185 177.300 -0.022 0.000 1.162 38 P CA 1.696 64.826 63.100 0.049 0.000 0.901 38 P CB -0.241 31.489 31.700 0.050 0.000 0.793 39 E N -0.833 119.349 120.200 -0.030 0.000 2.482 39 E HA -0.099 4.253 4.350 0.002 0.000 0.200 39 E C 0.921 177.496 176.600 -0.042 0.000 1.147 39 E CA 0.769 57.137 56.400 -0.054 0.000 0.912 39 E CB -0.275 29.399 29.700 -0.044 0.000 0.938 39 E HN 0.360 nan 8.360 nan 0.000 0.519 40 K N -0.250 120.141 120.400 -0.015 0.000 2.481 40 K HA 0.162 4.483 4.320 0.002 0.000 0.210 40 K C 0.353 177.010 176.600 0.096 0.000 1.161 40 K CA -0.106 56.189 56.287 0.013 0.000 1.023 40 K CB 1.113 33.593 32.500 -0.033 0.000 0.971 40 K HN -0.010 nan 8.250 nan 0.000 0.577 41 R N 2.441 122.984 120.500 0.072 0.000 2.267 41 R HA 0.204 4.546 4.340 0.002 0.000 0.319 41 R C -2.444 173.893 176.300 0.062 0.000 1.067 41 R CA -1.624 54.533 56.100 0.094 0.000 0.936 41 R CB 0.012 30.400 30.300 0.147 0.000 1.006 41 R HN -0.135 nan 8.270 nan 0.000 0.452 42 P HA -0.052 nan 4.420 nan 0.000 0.269 42 P C 0.785 178.135 177.300 0.082 0.000 1.215 42 P CA -0.235 62.905 63.100 0.068 0.000 0.780 42 P CB 0.494 32.241 31.700 0.078 0.000 0.898 43 I N 2.591 123.187 120.570 0.044 0.000 2.185 43 I HA -0.336 3.835 4.170 0.002 0.000 0.246 43 I C 1.530 177.673 176.117 0.044 0.000 1.088 43 I CA 2.023 63.320 61.300 -0.004 0.000 1.347 43 I CB -0.589 37.291 38.000 -0.200 0.000 1.041 43 I HN 0.362 nan 8.210 nan 0.000 0.415 44 E N -0.084 120.184 120.200 0.113 0.000 2.058 44 E HA -0.285 4.066 4.350 0.002 0.000 0.194 44 E C 2.266 178.947 176.600 0.134 0.000 0.997 44 E CA 2.118 58.617 56.400 0.164 0.000 0.801 44 E CB -0.599 29.213 29.700 0.187 0.000 0.746 44 E HN 0.633 nan 8.360 nan 0.000 0.450 45 M N -0.117 119.574 119.600 0.152 0.000 2.175 45 M HA -0.179 4.302 4.480 0.002 0.000 0.264 45 M C 2.317 178.805 176.300 0.314 0.000 1.063 45 M CA 1.644 57.078 55.300 0.224 0.000 1.119 45 M CB -0.141 32.579 32.600 0.200 0.000 1.377 45 M HN 0.272 nan 8.290 nan 0.000 0.415 46 H N 0.342 119.490 119.070 0.130 0.000 2.387 46 H HA -0.154 4.404 4.556 0.002 0.000 0.299 46 H C 1.819 177.185 175.328 0.062 0.000 1.099 46 H CA 2.027 58.138 56.048 0.105 0.000 1.315 46 H CB -0.003 29.761 29.762 0.002 0.000 1.380 46 H HN 0.465 nan 8.280 nan 0.000 0.513 47 I N 0.753 121.287 120.570 -0.061 0.000 2.286 47 I HA -0.244 3.928 4.170 0.002 0.000 0.245 47 I C 2.603 178.652 176.117 -0.113 0.000 1.104 47 I CA 0.665 61.883 61.300 -0.136 0.000 1.397 47 I CB -0.295 37.715 38.000 0.017 0.000 1.072 47 I HN 0.275 nan 8.210 nan 0.000 0.417 48 Q N 0.501 120.230 119.800 -0.119 0.000 2.135 48 Q HA -0.134 4.207 4.340 0.002 0.000 0.204 48 Q C 0.867 176.528 176.000 -0.566 0.000 0.981 48 Q CA 1.624 57.209 55.803 -0.364 0.000 0.856 48 Q CB -0.151 28.276 28.738 -0.519 0.000 0.902 48 Q HN 0.475 nan 8.270 nan 0.000 0.425 49 F N -0.367 119.605 119.950 0.037 0.000 2.928 49 F HA 0.432 4.960 4.527 0.002 0.000 0.337 49 F C 0.852 176.640 175.800 -0.020 0.000 1.259 49 F CA -0.515 57.509 58.000 0.040 0.000 1.267 49 F CB 0.641 39.715 39.000 0.123 0.000 0.986 49 F HN -0.201 nan 8.300 nan 0.000 0.507 50 G N -0.178 108.611 108.800 -0.017 0.000 2.568 50 G HA2 0.701 4.662 3.960 0.002 0.000 0.313 50 G HA3 0.701 4.662 3.960 0.002 0.000 0.313 50 G C -1.567 173.285 174.900 -0.081 0.000 1.227 50 G CA -0.815 44.216 45.100 -0.115 0.000 0.979 50 G HN -0.071 nan 8.290 nan 0.000 0.486 51 V N 0.831 120.702 119.914 -0.071 0.000 2.733 51 V HA 0.373 4.495 4.120 0.002 0.000 0.306 51 V C -0.435 175.599 176.094 -0.100 0.000 1.084 51 V CA -0.520 61.740 62.300 -0.067 0.000 0.905 51 V CB 1.731 33.569 31.823 0.024 0.000 1.010 51 V HN 0.652 nan 8.190 nan 0.000 0.424 52 I N 3.476 123.955 120.570 -0.151 0.000 2.385 52 I HA 0.358 4.530 4.170 0.002 0.000 0.294 52 I C 0.570 176.550 176.117 -0.228 0.000 0.988 52 I CA -0.131 61.087 61.300 -0.137 0.000 1.265 52 I CB 1.073 39.015 38.000 -0.097 0.000 1.388 52 I HN 0.666 nan 8.210 nan 0.000 0.480 53 N N 6.754 125.366 118.700 -0.147 0.000 2.918 53 N HA 0.229 4.970 4.740 0.002 0.000 0.247 53 N C -0.912 174.549 175.510 -0.081 0.000 1.117 53 N CA -0.619 52.326 53.050 -0.175 0.000 1.005 53 N CB 0.529 39.050 38.487 0.058 0.000 1.297 53 N HN 0.403 nan 8.380 nan 0.000 0.513 54 L N 2.316 123.472 121.223 -0.113 0.000 2.349 54 L HA 0.210 4.551 4.340 0.002 0.000 0.275 54 L C -0.046 176.802 176.870 -0.037 0.000 1.115 54 L CA -0.052 54.756 54.840 -0.053 0.000 0.820 54 L CB 1.004 43.029 42.059 -0.056 0.000 1.135 54 L HN 0.335 nan 8.230 nan 0.000 0.445 55 D N 5.043 125.442 120.400 -0.002 0.000 2.456 55 D HA 0.076 4.717 4.640 0.002 0.000 0.219 55 D C -0.280 176.028 176.300 0.012 0.000 1.126 55 D CA -0.280 53.724 54.000 0.007 0.000 0.890 55 D CB 0.405 41.222 40.800 0.028 0.000 1.025 55 D HN 0.449 nan 8.370 nan 0.000 0.511 56 K N 4.642 125.038 120.400 -0.007 0.000 2.448 56 K HA 0.167 4.489 4.320 0.002 0.000 0.278 56 K C -2.316 174.300 176.600 0.025 0.000 1.009 56 K CA -0.993 55.293 56.287 -0.002 0.000 0.995 56 K CB 0.766 33.241 32.500 -0.042 0.000 0.917 56 K HN 0.255 nan 8.250 nan 0.000 0.481 57 P HA 0.261 nan 4.420 nan 0.000 0.284 57 P C -2.773 174.562 177.300 0.058 0.000 1.258 57 P CA -2.107 61.038 63.100 0.075 0.000 0.824 57 P CB 1.039 32.814 31.700 0.125 0.000 1.038 58 P HA 0.183 nan 4.420 nan 0.000 0.275 58 P C 0.614 177.946 177.300 0.053 0.000 1.227 58 P CA 0.789 63.911 63.100 0.037 0.000 0.781 58 P CB 0.663 32.381 31.700 0.031 0.000 0.906 59 G N 2.996 111.818 108.800 0.037 0.000 2.083 59 G HA2 -0.079 3.883 3.960 0.002 0.000 0.199 59 G HA3 -0.079 3.883 3.960 0.002 0.000 0.199 59 G C -2.622 172.291 174.900 0.022 0.000 2.367 59 G CA -0.274 44.858 45.100 0.052 0.000 1.555 59 G HN 0.603 nan 8.290 nan 0.000 0.490 60 P HA 0.387 nan 4.420 nan 0.000 0.274 60 P C 0.308 177.514 177.300 -0.158 0.000 1.246 60 P CA 0.971 63.990 63.100 -0.135 0.000 0.795 60 P CB 0.818 32.279 31.700 -0.398 0.000 1.006 61 T N -2.127 112.319 114.554 -0.179 0.000 2.828 61 T HA 0.127 4.479 4.350 0.002 0.000 0.290 61 T C 1.419 176.003 174.700 -0.193 0.000 1.019 61 T CA -0.324 61.695 62.100 -0.136 0.000 1.031 61 T CB -0.098 68.716 68.868 -0.089 0.000 1.001 61 T HN 0.277 nan 8.240 nan 0.000 0.531 62 S N 0.012 115.599 115.700 -0.189 0.000 2.382 62 S HA -0.170 4.302 4.470 0.002 0.000 0.228 62 S C 1.789 176.277 174.600 -0.186 0.000 1.027 62 S CA 1.069 59.088 58.200 -0.302 0.000 0.991 62 S CB -0.771 62.053 63.200 -0.625 0.000 0.823 62 S HN 0.898 nan 8.310 nan 0.000 0.469 63 H N 1.357 120.350 119.070 -0.129 0.000 2.352 63 H HA -0.037 4.520 4.556 0.002 0.000 0.299 63 H C 2.153 177.370 175.328 -0.186 0.000 1.097 63 H CA 1.866 57.885 56.048 -0.049 0.000 1.311 63 H CB -0.258 29.488 29.762 -0.027 0.000 1.377 63 H HN 0.491 nan 8.280 nan 0.000 0.504 64 E N -0.157 119.969 120.200 -0.124 0.000 2.058 64 E HA -0.130 4.222 4.350 0.002 0.000 0.194 64 E C 2.491 178.598 176.600 -0.822 0.000 0.997 64 E CA 1.381 57.512 56.400 -0.447 0.000 0.801 64 E CB 0.181 29.552 29.700 -0.548 0.000 0.746 64 E HN 0.260 nan 8.360 nan 0.000 0.450 65 V N 0.448 119.974 119.914 -0.648 0.000 2.287 65 V HA -0.266 3.855 4.120 0.002 0.000 0.248 65 V C 2.386 178.353 176.094 -0.211 0.000 1.053 65 V CA 1.547 63.579 62.300 -0.446 0.000 1.027 65 V CB -0.358 31.323 31.823 -0.236 0.000 0.646 65 V HN 0.195 nan 8.190 nan 0.000 0.447 66 V N 0.379 120.169 119.914 -0.207 0.000 2.343 66 V HA -0.270 3.851 4.120 0.002 0.000 0.247 66 V C 2.707 178.711 176.094 -0.150 0.000 1.051 66 V CA 1.975 64.187 62.300 -0.146 0.000 1.036 66 V CB -1.324 30.406 31.823 -0.155 0.000 0.654 66 V HN 0.561 nan 8.190 nan 0.000 0.451 67 A N -0.508 122.167 122.820 -0.241 0.000 1.908 67 A HA -0.228 4.093 4.320 0.002 0.000 0.218 67 A C 1.962 179.581 177.584 0.060 0.000 1.181 67 A CA 1.975 53.934 52.037 -0.131 0.000 0.627 67 A CB -0.733 18.181 19.000 -0.144 0.000 0.818 67 A HN 0.633 nan 8.150 nan 0.000 0.445 68 W N -0.110 121.152 121.300 -0.063 0.000 2.358 68 W HA -0.093 4.569 4.660 0.002 0.000 0.303 68 W C 2.149 178.623 176.519 -0.076 0.000 1.208 68 W CA 0.588 57.897 57.345 -0.061 0.000 1.274 68 W CB -1.195 28.227 29.460 -0.064 0.000 1.138 68 W HN 0.298 nan 8.180 nan 0.000 0.515 69 I N 0.245 120.912 120.570 0.161 0.000 2.226 69 I HA -0.303 3.868 4.170 0.002 0.000 0.245 69 I C 2.386 178.504 176.117 0.001 0.000 1.100 69 I CA 1.365 62.695 61.300 0.049 0.000 1.374 69 I CB -0.512 37.500 38.000 0.020 0.000 1.057 69 I HN -0.093 nan 8.210 nan 0.000 0.413 70 K N 0.616 121.016 120.400 0.000 0.000 2.097 70 K HA -0.230 4.091 4.320 0.002 0.000 0.206 70 K C 2.168 178.761 176.600 -0.011 0.000 1.049 70 K CA 1.275 57.552 56.287 -0.016 0.000 0.933 70 K CB -0.084 32.400 32.500 -0.026 0.000 0.717 70 K HN 0.238 nan 8.250 nan 0.000 0.442 71 K N 1.198 121.607 120.400 0.015 0.000 2.007 71 K HA -0.063 4.258 4.320 0.002 0.000 0.206 71 K C 2.074 178.653 176.600 -0.034 0.000 1.047 71 K CA 0.954 57.248 56.287 0.011 0.000 0.937 71 K CB -0.026 32.507 32.500 0.054 0.000 0.718 71 K HN -0.004 nan 8.250 nan 0.000 0.438 72 I N 1.417 121.953 120.570 -0.056 0.000 2.208 72 I HA -0.285 3.887 4.170 0.002 0.000 0.245 72 I C 1.786 177.687 176.117 -0.361 0.000 1.097 72 I CA 1.246 62.462 61.300 -0.140 0.000 1.363 72 I CB -0.127 37.797 38.000 -0.126 0.000 1.051 72 I HN 0.193 nan 8.210 nan 0.000 0.413 73 L N 0.337 121.353 121.223 -0.346 0.000 2.592 73 L HA 0.113 4.454 4.340 0.002 0.000 0.227 73 L C 0.466 177.256 176.870 -0.133 0.000 1.127 73 L CA -0.070 54.490 54.840 -0.467 0.000 0.884 73 L CB -0.685 41.250 42.059 -0.206 0.000 1.065 73 L HN 0.375 nan 8.230 nan 0.000 0.457 74 N N 1.003 119.659 118.700 -0.073 0.000 2.714 74 N HA -0.199 4.543 4.740 0.002 0.000 0.253 74 N C -0.773 174.747 175.510 0.017 0.000 1.024 74 N CA 0.383 53.432 53.050 -0.001 0.000 0.726 74 N CB -0.854 37.656 38.487 0.039 0.000 0.908 74 N HN 0.084 nan 8.380 nan 0.000 0.542 75 L N 0.506 121.729 121.223 0.000 0.000 2.387 75 L HA 0.423 4.764 4.340 0.002 0.000 0.266 75 L C 1.717 178.583 176.870 -0.006 0.000 1.059 75 L CA -0.010 54.832 54.840 0.004 0.000 0.801 75 L CB 0.947 43.002 42.059 -0.007 0.000 1.223 75 L HN 0.280 nan 8.230 nan 0.000 0.456 76 E N -0.052 120.141 120.200 -0.012 0.000 2.244 76 E HA 0.144 4.496 4.350 0.002 0.000 0.196 76 E C -0.381 176.204 176.600 -0.025 0.000 0.939 76 E CA 0.437 56.827 56.400 -0.016 0.000 0.884 76 E CB 0.562 30.252 29.700 -0.017 0.000 0.850 76 E HN 0.398 nan 8.360 nan 0.000 0.481 77 K N 0.014 120.395 120.400 -0.032 0.000 2.469 77 K HA 0.759 5.080 4.320 0.002 0.000 0.254 77 K C -1.315 175.259 176.600 -0.043 0.000 0.939 77 K CA -0.688 55.577 56.287 -0.038 0.000 0.812 77 K CB 2.660 35.138 32.500 -0.037 0.000 1.301 77 K HN 0.031 nan 8.250 nan 0.000 0.433 78 A N 0.625 123.415 122.820 -0.051 0.000 2.597 78 A HA 0.827 5.148 4.320 0.002 0.000 0.292 78 A C -1.425 176.115 177.584 -0.074 0.000 1.057 78 A CA -0.407 51.596 52.037 -0.057 0.000 0.674 78 A CB 1.915 20.880 19.000 -0.057 0.000 1.278 78 A HN 0.767 nan 8.150 nan 0.000 0.416 79 G N -0.163 108.592 108.800 -0.076 0.000 2.703 79 G HA2 0.666 4.627 3.960 0.002 0.000 0.294 79 G HA3 0.666 4.627 3.960 0.002 0.000 0.294 79 G C -1.241 173.602 174.900 -0.095 0.000 1.451 79 G CA -0.150 44.877 45.100 -0.121 0.000 0.869 79 G HN 1.899 nan 8.290 nan 0.000 0.516 80 H N -1.444 117.583 119.070 -0.072 0.000 2.567 80 H HA 0.706 5.264 4.556 0.002 0.000 0.345 80 H C 0.604 175.899 175.328 -0.055 0.000 1.169 80 H CA -0.780 55.218 56.048 -0.083 0.000 1.227 80 H CB 2.085 31.795 29.762 -0.087 0.000 1.607 80 H HN 0.680 nan 8.280 nan 0.000 0.534 81 G N 0.264 109.128 108.800 0.107 0.000 4.178 81 G HA2 0.498 4.459 3.960 0.002 0.000 0.287 81 G HA3 0.498 4.459 3.960 0.002 0.000 0.287 81 G C -0.112 174.863 174.900 0.125 0.000 1.293 81 G CA -0.255 44.892 45.100 0.077 0.000 1.393 81 G HN 1.142 nan 8.290 nan 0.000 0.623 82 G N 0.248 109.203 108.800 0.258 0.000 2.486 82 G HA2 0.147 4.109 3.960 0.002 0.000 0.220 82 G HA3 0.147 4.109 3.960 0.002 0.000 0.220 82 G C -0.203 174.771 174.900 0.124 0.000 1.313 82 G CA -0.881 44.316 45.100 0.161 0.000 1.187 82 G HN 0.357 nan 8.290 nan 0.000 0.599 83 T N 2.431 117.082 114.554 0.162 0.000 2.866 83 T HA 0.280 4.631 4.350 0.002 0.000 0.293 83 T C 0.361 175.037 174.700 -0.040 0.000 1.005 83 T CA 0.418 62.522 62.100 0.008 0.000 1.162 83 T CB 0.803 69.731 68.868 0.101 0.000 0.968 83 T HN 0.454 nan 8.240 nan 0.000 0.530 84 L N 4.567 125.718 121.223 -0.120 0.000 2.333 84 L HA 0.387 4.729 4.340 0.002 0.000 0.280 84 L C 0.078 176.915 176.870 -0.054 0.000 1.004 84 L CA -0.657 54.153 54.840 -0.050 0.000 0.820 84 L CB 1.532 43.552 42.059 -0.065 0.000 1.247 84 L HN 0.549 nan 8.230 nan 0.000 0.416 85 D N 5.982 126.373 120.400 -0.016 0.000 2.419 85 D HA 0.062 4.703 4.640 0.002 0.000 0.236 85 D C -1.378 174.906 176.300 -0.026 0.000 1.165 85 D CA -1.070 52.921 54.000 -0.015 0.000 0.882 85 D CB 0.641 41.443 40.800 0.003 0.000 1.201 85 D HN 0.367 nan 8.370 nan 0.000 0.443 86 P HA -0.224 nan 4.420 nan 0.000 0.217 86 P C 0.656 177.948 177.300 -0.012 0.000 1.158 86 P CA 1.698 64.780 63.100 -0.030 0.000 0.887 86 P CB 0.257 31.942 31.700 -0.025 0.000 0.792 87 K N -0.671 119.727 120.400 -0.003 0.000 2.486 87 K HA 0.105 4.426 4.320 0.002 0.000 0.194 87 K C 0.585 177.189 176.600 0.007 0.000 1.033 87 K CA 0.107 56.397 56.287 0.005 0.000 1.004 87 K CB -0.046 32.458 32.500 0.008 0.000 0.798 87 K HN 0.093 nan 8.250 nan 0.000 0.495 88 V N 1.816 121.733 119.914 0.004 0.000 2.567 88 V HA 0.109 4.230 4.120 0.002 0.000 0.289 88 V C 0.418 176.520 176.094 0.013 0.000 1.049 88 V CA -0.678 61.631 62.300 0.015 0.000 0.969 88 V CB 1.420 33.259 31.823 0.027 0.000 0.995 88 V HN 0.208 nan 8.190 nan 0.000 0.471 89 S N 2.522 118.235 115.700 0.022 0.000 2.726 89 S HA 1.024 5.496 4.470 0.002 0.000 0.308 89 S C -0.010 174.597 174.600 0.012 0.000 1.115 89 S CA 0.037 58.246 58.200 0.015 0.000 0.965 89 S CB 1.972 65.184 63.200 0.020 0.000 1.145 89 S HN 2.164 nan 8.310 nan 0.000 0.532 90 G N -0.708 108.091 108.800 -0.001 0.000 2.343 90 G HA2 0.104 4.065 3.960 0.002 0.000 0.562 90 G HA3 0.104 4.065 3.960 0.002 0.000 0.562 90 G C -0.885 173.992 174.900 -0.038 0.000 1.269 90 G CA -0.550 44.540 45.100 -0.017 0.000 1.011 90 G HN 1.575 nan 8.290 nan 0.000 0.498 91 V N 0.255 120.137 119.914 -0.053 0.000 2.506 91 V HA 0.286 4.407 4.120 0.002 0.000 0.296 91 V C 0.589 176.629 176.094 -0.091 0.000 1.004 91 V CA 1.037 63.299 62.300 -0.062 0.000 1.150 91 V CB 0.659 32.455 31.823 -0.046 0.000 0.911 91 V HN 1.173 nan 8.190 nan 0.000 0.476 92 L N 9.456 130.609 121.223 -0.115 0.000 2.490 92 L HA 0.541 4.883 4.340 0.002 0.000 0.256 92 L C -2.332 174.420 176.870 -0.196 0.000 1.089 92 L CA -1.833 52.928 54.840 -0.132 0.000 0.916 92 L CB 1.859 43.844 42.059 -0.123 0.000 1.188 92 L HN 0.377 nan 8.230 nan 0.000 0.476 93 P HA 0.077 nan 4.420 nan 0.000 0.267 93 P C -0.831 176.303 177.300 -0.276 0.000 1.209 93 P CA 0.153 62.929 63.100 -0.541 0.000 0.763 93 P CB 1.286 32.443 31.700 -0.906 0.000 0.816 94 V N 3.776 123.543 119.914 -0.244 0.000 2.325 94 V HA 0.421 4.543 4.120 0.002 0.000 0.280 94 V C 0.660 176.681 176.094 -0.121 0.000 1.016 94 V CA -0.856 61.370 62.300 -0.124 0.000 0.818 94 V CB 1.045 32.818 31.823 -0.084 0.000 1.019 94 V HN 0.684 nan 8.190 nan 0.000 0.434 95 A N 6.428 129.194 122.820 -0.091 0.000 2.371 95 A HA 0.813 5.135 4.320 0.002 0.000 0.257 95 A C -0.408 177.144 177.584 -0.054 0.000 1.089 95 A CA -0.162 51.838 52.037 -0.062 0.000 0.794 95 A CB 0.376 19.360 19.000 -0.027 0.000 1.029 95 A HN 0.797 nan 8.150 nan 0.000 0.488 96 L N 1.629 122.819 121.223 -0.054 0.000 2.342 96 L HA 0.445 4.786 4.340 0.002 0.000 0.271 96 L C 0.709 177.539 176.870 -0.066 0.000 1.008 96 L CA -0.937 53.868 54.840 -0.059 0.000 0.818 96 L CB 1.174 43.191 42.059 -0.070 0.000 1.296 96 L HN 0.944 nan 8.230 nan 0.000 0.427 97 E N 1.472 121.632 120.200 -0.066 0.000 3.481 97 E HA -0.361 3.990 4.350 0.002 0.000 0.436 97 E C 1.038 177.584 176.600 -0.089 0.000 1.609 97 E CA 1.988 58.334 56.400 -0.089 0.000 1.448 97 E CB -0.644 28.975 29.700 -0.134 0.000 1.457 97 E HN 0.669 nan 8.360 nan 0.000 0.431 98 K N 1.038 121.326 120.400 -0.187 0.000 2.360 98 K HA 0.008 4.330 4.320 0.002 0.000 0.201 98 K C 1.799 178.473 176.600 0.122 0.000 1.046 98 K CA 1.096 57.301 56.287 -0.137 0.000 0.945 98 K CB -0.083 32.146 32.500 -0.453 0.000 0.750 98 K HN 0.420 nan 8.250 nan 0.000 0.464 99 A N 0.560 123.432 122.820 0.086 0.000 2.267 99 A HA 0.037 4.359 4.320 0.002 0.000 0.213 99 A C 1.804 179.482 177.584 0.156 0.000 1.192 99 A CA 0.268 52.409 52.037 0.174 0.000 0.851 99 A CB -0.207 18.825 19.000 0.053 0.000 0.881 99 A HN 0.104 nan 8.150 nan 0.000 0.494 100 T N 0.686 115.301 114.554 0.103 0.000 2.714 100 T HA -0.242 4.109 4.350 0.002 0.000 0.268 100 T C 1.787 176.553 174.700 0.110 0.000 1.036 100 T CA 2.026 64.163 62.100 0.062 0.000 1.148 100 T CB -0.309 68.569 68.868 0.016 0.000 0.856 100 T HN 0.577 nan 8.240 nan 0.000 0.462 101 R N 1.059 121.699 120.500 0.233 0.000 2.323 101 R HA 0.077 4.418 4.340 0.002 0.000 0.198 101 R C 2.305 178.811 176.300 0.343 0.000 0.988 101 R CA 0.345 56.590 56.100 0.242 0.000 1.041 101 R CB -0.328 30.067 30.300 0.158 0.000 0.926 101 R HN 0.456 nan 8.270 nan 0.000 0.476 102 V N -1.454 118.615 119.914 0.259 0.000 3.241 102 V HA -0.131 3.990 4.120 0.002 0.000 0.269 102 V C 2.126 178.277 176.094 0.095 0.000 1.151 102 V CA 1.178 63.513 62.300 0.059 0.000 1.158 102 V CB -0.763 30.927 31.823 -0.221 0.000 0.764 102 V HN 0.149 nan 8.190 nan 0.000 0.508 103 V N -1.624 118.342 119.914 0.087 0.000 2.594 103 V HA -0.313 3.809 4.120 0.002 0.000 0.253 103 V C 2.557 178.701 176.094 0.083 0.000 1.069 103 V CA 2.270 64.607 62.300 0.062 0.000 1.082 103 V CB -1.317 30.507 31.823 0.001 0.000 0.680 103 V HN 0.646 nan 8.190 nan 0.000 0.469 104 Q N 1.043 120.901 119.800 0.098 0.000 2.217 104 Q HA -0.239 4.102 4.340 0.002 0.000 0.209 104 Q C 2.119 178.182 176.000 0.106 0.000 0.988 104 Q CA 2.368 58.226 55.803 0.092 0.000 0.878 104 Q CB -0.342 28.457 28.738 0.101 0.000 0.909 104 Q HN 0.777 nan 8.270 nan 0.000 0.424 105 A N -0.308 122.590 122.820 0.131 0.000 2.123 105 A HA -0.013 4.308 4.320 0.002 0.000 0.214 105 A C 1.695 179.448 177.584 0.282 0.000 1.152 105 A CA 0.435 52.570 52.037 0.163 0.000 0.728 105 A CB 0.081 19.162 19.000 0.134 0.000 0.814 105 A HN 0.354 nan 8.150 nan 0.000 0.464 106 L N -0.721 120.623 121.223 0.201 0.000 2.221 106 L HA 0.127 4.468 4.340 0.002 0.000 0.202 106 L C 2.350 179.286 176.870 0.110 0.000 1.074 106 L CA 0.916 55.849 54.840 0.155 0.000 0.795 106 L CB -1.559 40.581 42.059 0.135 0.000 0.960 106 L HN 0.341 nan 8.230 nan 0.000 0.458 107 L N 1.025 122.305 121.223 0.095 0.000 2.089 107 L HA -0.175 4.166 4.340 0.002 0.000 0.213 107 L C -0.377 176.541 176.870 0.080 0.000 1.079 107 L CA 1.572 56.459 54.840 0.077 0.000 0.758 107 L CB -1.780 40.316 42.059 0.061 0.000 0.891 107 L HN 0.298 nan 8.230 nan 0.000 0.433 108 P HA 0.151 nan 4.420 nan 0.000 0.261 108 P C 0.238 177.610 177.300 0.120 0.000 1.352 108 P CA 0.283 63.442 63.100 0.098 0.000 0.891 108 P CB 0.235 31.989 31.700 0.091 0.000 1.383 109 A N 0.421 123.315 122.820 0.123 0.000 2.296 109 A HA 0.563 4.884 4.320 0.002 0.000 0.264 109 A C 0.871 178.509 177.584 0.090 0.000 1.097 109 A CA -0.025 52.081 52.037 0.115 0.000 0.811 109 A CB -0.398 18.595 19.000 -0.012 0.000 1.072 109 A HN 0.197 nan 8.150 nan 0.000 0.495 110 G N 0.257 109.107 108.800 0.083 0.000 2.527 110 G HA2 0.505 4.466 3.960 0.002 0.000 0.248 110 G HA3 0.505 4.466 3.960 0.002 0.000 0.248 110 G C -0.390 174.542 174.900 0.052 0.000 1.231 110 G CA -0.395 44.776 45.100 0.118 0.000 0.838 110 G HN 0.575 nan 8.290 nan 0.000 0.570 111 K N 0.445 120.891 120.400 0.077 0.000 2.385 111 K HA 0.486 4.807 4.320 0.002 0.000 0.248 111 K C -0.747 175.812 176.600 -0.068 0.000 0.955 111 K CA -0.746 55.513 56.287 -0.048 0.000 0.816 111 K CB 2.879 35.361 32.500 -0.029 0.000 1.250 111 K HN 0.720 nan 8.250 nan 0.000 0.434 112 E N 1.391 121.440 120.200 -0.252 0.000 2.272 112 E HA 0.464 4.815 4.350 0.002 0.000 0.269 112 E C -1.397 174.974 176.600 -0.380 0.000 0.877 112 E CA -0.524 55.786 56.400 -0.150 0.000 0.755 112 E CB 1.253 30.952 29.700 -0.001 0.000 1.192 112 E HN 0.428 nan 8.360 nan 0.000 0.422 113 Y N 0.847 121.125 120.300 -0.036 0.000 2.605 113 Y HA 0.529 5.080 4.550 0.002 0.000 0.343 113 Y C -0.659 175.173 175.900 -0.113 0.000 1.036 113 Y CA -0.913 57.144 58.100 -0.073 0.000 1.065 113 Y CB 2.168 40.567 38.460 -0.103 0.000 1.288 113 Y HN 0.231 nan 8.280 nan 0.000 0.481 114 V N 2.024 121.952 119.914 0.023 0.000 2.407 114 V HA 0.829 4.950 4.120 0.002 0.000 0.291 114 V C -0.578 175.382 176.094 -0.225 0.000 1.018 114 V CA -0.593 61.641 62.300 -0.110 0.000 0.842 114 V CB 1.004 32.796 31.823 -0.050 0.000 0.996 114 V HN 0.847 nan 8.190 nan 0.000 0.426 115 A N 4.897 127.377 122.820 -0.567 0.000 2.380 115 A HA 0.955 5.277 4.320 0.002 0.000 0.315 115 A C -1.408 175.872 177.584 -0.506 0.000 1.101 115 A CA -0.667 51.010 52.037 -0.600 0.000 0.771 115 A CB 1.752 20.264 19.000 -0.813 0.000 1.287 115 A HN 0.768 nan 8.150 nan 0.000 0.436 116 L N 1.849 122.941 121.223 -0.218 0.000 2.319 116 L HA 0.675 5.017 4.340 0.002 0.000 0.281 116 L C -0.351 176.523 176.870 0.006 0.000 1.005 116 L CA -0.271 54.531 54.840 -0.062 0.000 0.828 116 L CB 1.220 43.258 42.059 -0.034 0.000 1.227 116 L HN 0.819 nan 8.230 nan 0.000 0.415 117 M N 4.270 123.937 119.600 0.113 0.000 2.300 117 M HA 0.372 4.854 4.480 0.002 0.000 0.348 117 M C -1.507 174.795 176.300 0.003 0.000 1.151 117 M CA -0.503 54.838 55.300 0.070 0.000 1.046 117 M CB 1.011 33.700 32.600 0.149 0.000 1.647 117 M HN 0.797 nan 8.290 nan 0.000 0.451 118 H N 5.035 123.969 119.070 -0.226 0.000 2.638 118 H HA 0.474 5.032 4.556 0.002 0.000 0.303 118 H C -1.421 173.866 175.328 -0.068 0.000 1.034 118 H CA -0.344 55.606 56.048 -0.164 0.000 1.225 118 H CB 0.657 30.262 29.762 -0.262 0.000 1.394 118 H HN 0.742 nan 8.280 nan 0.000 0.477 119 L N 4.207 125.181 121.223 -0.415 0.000 2.439 119 L HA 0.093 4.434 4.340 0.002 0.000 0.269 119 L C 0.733 177.496 176.870 -0.178 0.000 1.179 119 L CA -0.386 54.276 54.840 -0.297 0.000 0.828 119 L CB 0.641 42.578 42.059 -0.204 0.000 1.106 119 L HN 0.781 nan 8.230 nan 0.000 0.467 120 H N 0.826 119.838 119.070 -0.097 0.000 2.526 120 H HA 0.336 4.893 4.556 0.002 0.000 0.274 120 H C 0.608 175.920 175.328 -0.028 0.000 0.999 120 H CA -0.005 56.032 56.048 -0.019 0.000 1.157 120 H CB 0.409 30.201 29.762 0.050 0.000 1.407 120 H HN 0.668 nan 8.280 nan 0.000 0.568 121 G N -0.731 108.096 108.800 0.045 0.000 2.649 121 G HA2 0.256 4.217 3.960 0.002 0.000 0.290 121 G HA3 0.256 4.217 3.960 0.002 0.000 0.290 121 G C -1.508 173.384 174.900 -0.014 0.000 1.426 121 G CA -0.826 44.287 45.100 0.022 0.000 0.794 121 G HN -0.042 nan 8.290 nan 0.000 0.483 122 D N 0.515 120.911 120.400 -0.005 0.000 2.280 122 D HA 0.461 5.102 4.640 0.002 0.000 0.243 122 D C -0.349 175.943 176.300 -0.014 0.000 1.129 122 D CA 0.137 54.131 54.000 -0.011 0.000 0.848 122 D CB 2.138 42.937 40.800 -0.001 0.000 1.107 122 D HN 0.121 nan 8.370 nan 0.000 0.471 123 V N 3.933 123.833 119.914 -0.022 0.000 2.709 123 V HA 0.329 4.450 4.120 0.002 0.000 0.308 123 V C -2.106 173.978 176.094 -0.018 0.000 1.062 123 V CA -1.581 60.706 62.300 -0.022 0.000 0.901 123 V CB 2.244 34.046 31.823 -0.034 0.000 1.003 123 V HN 0.430 nan 8.190 nan 0.000 0.425 124 P HA 0.111 nan 4.420 nan 0.000 0.268 124 P C 0.649 177.942 177.300 -0.010 0.000 1.204 124 P CA 0.126 63.221 63.100 -0.008 0.000 0.768 124 P CB 1.327 33.024 31.700 -0.005 0.000 0.842 125 E N 2.331 122.528 120.200 -0.006 0.000 2.065 125 E HA -0.311 4.040 4.350 0.002 0.000 0.201 125 E C 1.241 177.837 176.600 -0.006 0.000 1.016 125 E CA 2.352 58.748 56.400 -0.006 0.000 0.818 125 E CB -0.187 29.514 29.700 0.002 0.000 0.749 125 E HN 0.646 nan 8.360 nan 0.000 0.453 126 D N 0.148 120.547 120.400 -0.002 0.000 2.133 126 D HA -0.261 4.380 4.640 0.002 0.000 0.195 126 D C 1.944 178.242 176.300 -0.004 0.000 0.997 126 D CA 1.615 55.615 54.000 -0.001 0.000 0.840 126 D CB -0.303 40.497 40.800 0.001 0.000 0.947 126 D HN 0.139 nan 8.370 nan 0.000 0.452 127 K N 0.046 120.442 120.400 -0.007 0.000 2.148 127 K HA -0.037 4.284 4.320 0.002 0.000 0.204 127 K C 2.149 178.740 176.600 -0.016 0.000 1.050 127 K CA 0.804 57.086 56.287 -0.009 0.000 0.942 127 K CB -0.071 32.422 32.500 -0.010 0.000 0.724 127 K HN 0.252 nan 8.250 nan 0.000 0.446 128 I N 0.665 121.220 120.570 -0.026 0.000 2.202 128 I HA -0.281 3.891 4.170 0.002 0.000 0.242 128 I C 1.998 178.088 176.117 -0.045 0.000 1.091 128 I CA 0.841 62.113 61.300 -0.046 0.000 1.368 128 I CB -0.205 37.766 38.000 -0.049 0.000 1.058 128 I HN 0.102 nan 8.210 nan 0.000 0.410 129 I N 0.589 121.144 120.570 -0.025 0.000 2.179 129 I HA -0.322 3.850 4.170 0.002 0.000 0.242 129 I C 2.670 178.785 176.117 -0.003 0.000 1.088 129 I CA 1.533 62.824 61.300 -0.015 0.000 1.357 129 I CB -0.724 37.277 38.000 0.001 0.000 1.051 129 I HN 0.280 nan 8.210 nan 0.000 0.409 130 Q N 0.447 120.248 119.800 0.003 0.000 2.045 130 Q HA -0.213 4.128 4.340 0.002 0.000 0.206 130 Q C 2.269 178.285 176.000 0.027 0.000 0.991 130 Q CA 2.535 58.345 55.803 0.012 0.000 0.851 130 Q CB -0.113 28.629 28.738 0.007 0.000 0.911 130 Q HN 0.361 nan 8.270 nan 0.000 0.418 131 V N 0.811 120.743 119.914 0.030 0.000 2.515 131 V HA -0.254 3.867 4.120 0.002 0.000 0.250 131 V C 2.281 178.465 176.094 0.150 0.000 1.058 131 V CA 1.707 64.056 62.300 0.081 0.000 1.064 131 V CB -0.472 31.388 31.823 0.062 0.000 0.675 131 V HN 0.442 nan 8.190 nan 0.000 0.461 132 M N -0.469 119.154 119.600 0.038 0.000 2.288 132 M HA -0.107 4.374 4.480 0.002 0.000 0.266 132 M C 2.263 178.611 176.300 0.082 0.000 1.072 132 M CA 1.376 56.673 55.300 -0.005 0.000 1.132 132 M CB -0.384 32.119 32.600 -0.161 0.000 1.386 132 M HN 0.202 nan 8.290 nan 0.000 0.432 133 K N 1.074 121.513 120.400 0.064 0.000 2.283 133 K HA -0.147 4.174 4.320 0.002 0.000 0.202 133 K C 1.304 177.947 176.600 0.072 0.000 1.048 133 K CA 1.189 57.515 56.287 0.065 0.000 0.948 133 K CB 0.111 32.636 32.500 0.043 0.000 0.742 133 K HN 0.396 nan 8.250 nan 0.000 0.458 134 E N -0.601 119.651 120.200 0.086 0.000 2.274 134 E HA -0.120 4.231 4.350 0.002 0.000 0.194 134 E C 0.886 177.433 176.600 -0.088 0.000 0.996 134 E CA 0.717 57.111 56.400 -0.009 0.000 0.840 134 E CB 0.028 29.697 29.700 -0.052 0.000 0.772 134 E HN 0.306 nan 8.360 nan 0.000 0.491 135 F N 1.345 121.267 119.950 -0.046 0.000 2.773 135 F HA 0.113 4.641 4.527 0.002 0.000 0.304 135 F C 0.667 176.446 175.800 -0.036 0.000 1.129 135 F CA 0.056 58.028 58.000 -0.046 0.000 1.378 135 F CB 0.347 39.312 39.000 -0.057 0.000 1.095 135 F HN -0.205 nan 8.300 nan 0.000 0.565 136 E N 0.286 120.545 120.200 0.099 0.000 2.283 136 E HA 0.471 4.822 4.350 0.002 0.000 0.278 136 E C 0.665 177.278 176.600 0.021 0.000 1.027 136 E CA 0.229 56.672 56.400 0.070 0.000 0.843 136 E CB 1.043 30.796 29.700 0.088 0.000 1.062 136 E HN 0.318 nan 8.360 nan 0.000 0.401 137 G N 2.845 111.646 108.800 0.001 0.000 2.500 137 G HA2 -0.211 3.750 3.960 0.002 0.000 0.209 137 G HA3 -0.211 3.750 3.960 0.002 0.000 0.209 137 G C -0.889 173.975 174.900 -0.060 0.000 1.283 137 G CA -0.906 44.180 45.100 -0.024 0.000 0.960 137 G HN 0.571 nan 8.290 nan 0.000 0.528 138 E N 0.501 120.669 120.200 -0.053 0.000 2.299 138 E HA 0.419 4.771 4.350 0.002 0.000 0.272 138 E C 0.639 177.202 176.600 -0.061 0.000 1.043 138 E CA 0.609 56.976 56.400 -0.056 0.000 0.895 138 E CB 0.552 30.230 29.700 -0.038 0.000 1.011 138 E HN 0.701 nan 8.360 nan 0.000 0.432 139 I N -0.700 119.842 120.570 -0.048 0.000 3.002 139 I HA 0.527 4.699 4.170 0.002 0.000 0.310 139 I C -0.613 175.490 176.117 -0.024 0.000 1.087 139 I CA -1.352 59.917 61.300 -0.053 0.000 1.017 139 I CB 1.613 39.609 38.000 -0.006 0.000 1.226 139 I HN 0.289 nan 8.210 nan 0.000 0.443 140 I N 2.536 123.080 120.570 -0.044 0.000 2.315 140 I HA 0.393 4.564 4.170 0.002 0.000 0.291 140 I C -0.413 175.716 176.117 0.021 0.000 1.006 140 I CA -0.123 61.164 61.300 -0.022 0.000 1.265 140 I CB 1.270 39.234 38.000 -0.059 0.000 1.387 140 I HN 0.613 nan 8.210 nan 0.000 0.475 141 Q N 6.908 126.754 119.800 0.077 0.000 2.309 141 Q HA 0.313 4.654 4.340 0.002 0.000 0.254 141 Q C -0.879 175.201 176.000 0.134 0.000 0.938 141 Q CA -0.808 55.094 55.803 0.165 0.000 0.789 141 Q CB 1.936 30.802 28.738 0.212 0.000 1.313 141 Q HN 0.629 nan 8.270 nan 0.000 0.438 142 R N 4.463 125.042 120.500 0.130 0.000 2.490 142 R HA 0.372 4.714 4.340 0.002 0.000 0.280 142 R C -2.096 174.221 176.300 0.028 0.000 1.077 142 R CA -1.039 55.104 56.100 0.071 0.000 1.065 142 R CB 0.579 30.915 30.300 0.060 0.000 1.003 142 R HN 0.376 nan 8.270 nan 0.000 0.470 143 P HA 0.082 nan 4.420 nan 0.000 0.270 143 P C -2.549 174.628 177.300 -0.205 0.000 1.223 143 P CA -0.993 62.039 63.100 -0.114 0.000 0.785 143 P CB 0.278 31.954 31.700 -0.039 0.000 0.923 144 P HA 0.044 nan 4.420 nan 0.000 0.280 144 P C 0.806 177.999 177.300 -0.179 0.000 1.278 144 P CA -0.116 62.789 63.100 -0.325 0.000 0.787 144 P CB 0.484 31.893 31.700 -0.485 0.000 1.163 145 L N -0.639 120.500 121.223 -0.139 0.000 2.313 145 L HA 0.056 4.398 4.340 0.002 0.000 0.214 145 L C 2.734 179.561 176.870 -0.072 0.000 1.119 145 L CA 1.591 56.378 54.840 -0.088 0.000 0.809 145 L CB -1.196 40.818 42.059 -0.075 0.000 0.933 145 L HN 0.271 nan 8.230 nan 0.000 0.449 146 R N -0.303 120.147 120.500 -0.082 0.000 2.100 146 R HA 0.089 4.430 4.340 0.002 0.000 0.220 146 R C 1.002 177.281 176.300 -0.034 0.000 1.091 146 R CA 0.794 56.863 56.100 -0.051 0.000 0.986 146 R CB -0.356 29.919 30.300 -0.041 0.000 0.888 146 R HN 0.409 nan 8.270 nan 0.000 0.444 147 S N 0.756 116.427 115.700 -0.048 0.000 2.585 147 S HA 0.627 5.098 4.470 0.002 0.000 0.277 147 S C 0.212 174.806 174.600 -0.011 0.000 1.241 147 S CA -0.470 57.724 58.200 -0.010 0.000 1.041 147 S CB 1.687 64.901 63.200 0.023 0.000 0.987 147 S HN 0.460 nan 8.310 nan 0.000 0.512 148 A N 1.053 123.879 122.820 0.009 0.000 2.861 148 A HA -0.087 4.234 4.320 0.002 0.000 0.672 148 A C 0.482 178.064 177.584 -0.002 0.000 0.374 148 A CA 0.123 52.164 52.037 0.008 0.000 0.264 148 A CB -1.637 17.371 19.000 0.013 0.000 3.872 148 A HN 1.759 nan 8.150 nan 0.000 0.543 149 V N 0.905 120.819 119.914 0.001 0.000 3.483 149 V HA 0.219 4.341 4.120 0.002 0.000 0.301 149 V C 0.766 176.859 176.094 -0.002 0.000 1.389 149 V CA 1.635 63.934 62.300 -0.003 0.000 1.101 149 V CB -0.420 31.403 31.823 -0.001 0.000 0.971 149 V HN 0.587 nan 8.190 nan 0.000 0.434 150 K N 1.125 121.525 120.400 0.001 0.000 2.626 150 K HA 0.380 4.701 4.320 0.002 0.000 0.223 150 K C 0.121 176.723 176.600 0.002 0.000 0.992 150 K CA -0.382 55.906 56.287 0.002 0.000 1.024 150 K CB 1.273 33.777 32.500 0.006 0.000 1.225 150 K HN -0.010 nan 8.250 nan 0.000 0.498 151 R N 2.914 123.413 120.500 -0.003 0.000 4.624 151 R HA 0.059 4.400 4.340 0.002 0.000 0.214 151 R C -0.341 175.961 176.300 0.003 0.000 2.026 151 R CA 0.068 56.164 56.100 -0.006 0.000 1.676 151 R CB -0.122 30.169 30.300 -0.014 0.000 1.291 151 R HN 0.313 nan 8.270 nan 0.000 0.739 152 R N 1.056 121.562 120.500 0.009 0.000 2.490 152 R HA 0.134 4.475 4.340 0.002 0.000 0.280 152 R C 0.149 176.461 176.300 0.019 0.000 1.077 152 R CA -0.398 55.709 56.100 0.012 0.000 1.065 152 R CB 0.752 31.060 30.300 0.012 0.000 1.003 152 R HN 0.293 nan 8.270 nan 0.000 0.470 153 L N 2.061 123.296 121.223 0.019 0.000 2.367 153 L HA 0.449 4.790 4.340 0.002 0.000 0.275 153 L C 0.168 177.052 176.870 0.023 0.000 1.129 153 L CA -0.669 54.186 54.840 0.025 0.000 0.839 153 L CB 0.525 42.595 42.059 0.019 0.000 1.133 153 L HN 0.587 nan 8.230 nan 0.000 0.453 154 R N 2.047 122.567 120.500 0.034 0.000 3.018 154 R HA 0.687 5.028 4.340 0.002 0.000 0.243 154 R C -0.529 175.788 176.300 0.029 0.000 1.315 154 R CA -0.180 55.938 56.100 0.030 0.000 1.039 154 R CB 0.724 31.047 30.300 0.040 0.000 1.315 154 R HN 0.765 nan 8.270 nan 0.000 0.492 155 T N -1.915 112.652 114.554 0.022 0.000 2.945 155 T HA 0.784 5.135 4.350 0.002 0.000 0.286 155 T C -0.425 174.286 174.700 0.018 0.000 1.025 155 T CA -0.802 61.305 62.100 0.013 0.000 1.039 155 T CB 1.891 70.757 68.868 -0.004 0.000 1.068 155 T HN 0.606 nan 8.240 nan 0.000 0.497 156 R N 0.011 120.514 120.500 0.005 0.000 2.707 156 R HA 0.489 4.830 4.340 0.002 0.000 0.272 156 R C -1.365 174.892 176.300 -0.071 0.000 1.011 156 R CA -0.718 55.375 56.100 -0.012 0.000 0.893 156 R CB 1.841 32.155 30.300 0.023 0.000 1.233 156 R HN 0.731 nan 8.270 nan 0.000 0.464 157 K N 1.504 121.807 120.400 -0.161 0.000 2.183 157 K HA 0.418 4.739 4.320 0.002 0.000 0.274 157 K C -0.929 175.401 176.600 -0.449 0.000 1.009 157 K CA -0.678 55.414 56.287 -0.325 0.000 0.888 157 K CB 1.936 34.133 32.500 -0.505 0.000 1.078 157 K HN 0.139 nan 8.250 nan 0.000 0.459 158 V N 5.073 124.804 119.914 -0.305 0.000 2.294 158 V HA 0.086 4.208 4.120 0.002 0.000 0.272 158 V C 0.245 176.216 176.094 -0.204 0.000 1.027 158 V CA -0.451 61.720 62.300 -0.215 0.000 0.823 158 V CB 0.083 31.884 31.823 -0.037 0.000 1.030 158 V HN 0.773 nan 8.190 nan 0.000 0.457 159 Y N 4.807 125.110 120.300 0.005 0.000 2.333 159 Y HA -0.054 4.497 4.550 0.002 0.000 0.290 159 Y C 0.705 176.766 175.900 0.269 0.000 1.144 159 Y CA 1.098 59.272 58.100 0.124 0.000 1.228 159 Y CB -0.015 38.558 38.460 0.188 0.000 0.985 159 Y HN 0.753 nan 8.280 nan 0.000 0.542 160 Y N -3.743 116.677 120.300 0.200 0.000 2.661 160 Y HA 0.564 5.115 4.550 0.002 0.000 0.339 160 Y C -1.785 174.206 175.900 0.152 0.000 1.186 160 Y CA -2.481 55.710 58.100 0.152 0.000 1.137 160 Y CB 0.382 38.929 38.460 0.144 0.000 1.354 160 Y HN -0.239 nan 8.280 nan 0.000 0.469 161 I N 2.382 123.111 120.570 0.265 0.000 2.478 161 I HA 0.391 4.562 4.170 0.002 0.000 0.287 161 I C -1.196 175.059 176.117 0.230 0.000 1.042 161 I CA -0.595 60.826 61.300 0.201 0.000 1.067 161 I CB 2.226 40.263 38.000 0.063 0.000 1.233 161 I HN 0.785 nan 8.210 nan 0.000 0.431 162 E N 6.417 126.789 120.200 0.285 0.000 2.220 162 E HA 0.393 4.745 4.350 0.002 0.000 0.256 162 E C -1.459 175.275 176.600 0.224 0.000 0.881 162 E CA -0.610 55.924 56.400 0.224 0.000 0.766 162 E CB 2.008 31.846 29.700 0.230 0.000 1.187 162 E HN 0.332 nan 8.360 nan 0.000 0.419 163 V N 6.595 126.601 119.914 0.152 0.000 2.521 163 V HA 0.026 4.147 4.120 0.002 0.000 0.286 163 V C 1.213 177.386 176.094 0.132 0.000 1.034 163 V CA 0.342 62.734 62.300 0.154 0.000 1.045 163 V CB 0.909 32.775 31.823 0.073 0.000 0.974 163 V HN 0.828 nan 8.190 nan 0.000 0.480 164 L N 3.305 124.614 121.223 0.143 0.000 2.189 164 L HA 0.361 4.702 4.340 0.002 0.000 0.199 164 L C 0.777 177.691 176.870 0.073 0.000 1.074 164 L CA 0.787 55.685 54.840 0.097 0.000 0.783 164 L CB 0.155 42.267 42.059 0.088 0.000 0.955 164 L HN 0.606 nan 8.230 nan 0.000 0.460 165 E N -0.525 119.721 120.200 0.076 0.000 2.390 165 E HA 0.535 4.886 4.350 0.002 0.000 0.277 165 E C -1.360 175.275 176.600 0.059 0.000 0.939 165 E CA -0.453 55.981 56.400 0.057 0.000 0.769 165 E CB 3.087 32.815 29.700 0.047 0.000 1.251 165 E HN -0.011 nan 8.360 nan 0.000 0.450 166 I N 1.922 122.519 120.570 0.044 0.000 2.439 166 I HA 0.318 4.489 4.170 0.002 0.000 0.285 166 I C -0.824 175.313 176.117 0.034 0.000 1.021 166 I CA -0.378 60.945 61.300 0.038 0.000 1.091 166 I CB 1.733 39.749 38.000 0.027 0.000 1.242 166 I HN 0.354 nan 8.210 nan 0.000 0.439 167 E N 4.400 124.623 120.200 0.039 0.000 2.216 167 E HA 0.522 4.873 4.350 0.002 0.000 0.260 167 E C 0.445 177.072 176.600 0.044 0.000 0.880 167 E CA -0.261 56.163 56.400 0.039 0.000 0.765 167 E CB 2.203 31.929 29.700 0.043 0.000 1.174 167 E HN 0.821 nan 8.360 nan 0.000 0.417 168 G N 3.269 112.091 108.800 0.036 0.000 2.634 168 G HA2 -0.405 3.556 3.960 0.002 0.000 0.309 168 G HA3 -0.405 3.556 3.960 0.002 0.000 0.309 168 G C 0.562 175.472 174.900 0.017 0.000 1.265 168 G CA 0.462 45.584 45.100 0.037 0.000 0.998 168 G HN 0.644 nan 8.290 nan 0.000 0.551 169 R N 0.987 121.491 120.500 0.007 0.000 2.334 169 R HA 0.206 4.547 4.340 0.002 0.000 0.220 169 R C -0.442 175.805 176.300 -0.089 0.000 0.917 169 R CA 0.037 56.082 56.100 -0.093 0.000 1.073 169 R CB 0.181 30.343 30.300 -0.231 0.000 1.056 169 R HN 0.340 nan 8.270 nan 0.000 0.506 170 D N 0.779 121.205 120.400 0.044 0.000 2.249 170 D HA 0.148 4.789 4.640 0.002 0.000 0.246 170 D C -0.708 175.627 176.300 0.059 0.000 1.114 170 D CA -0.012 54.044 54.000 0.094 0.000 0.854 170 D CB 1.972 42.852 40.800 0.134 0.000 1.132 170 D HN -0.215 nan 8.370 nan 0.000 0.461 171 V N 3.958 123.913 119.914 0.068 0.000 2.378 171 V HA 0.236 4.357 4.120 0.002 0.000 0.288 171 V C -0.233 175.971 176.094 0.183 0.000 1.016 171 V CA -0.903 61.458 62.300 0.101 0.000 0.840 171 V CB 1.592 33.458 31.823 0.072 0.000 0.994 171 V HN 0.308 nan 8.190 nan 0.000 0.431 172 L N 7.537 128.849 121.223 0.149 0.000 2.289 172 L HA 0.814 5.155 4.340 0.002 0.000 0.285 172 L C -0.685 176.318 176.870 0.221 0.000 1.049 172 L CA 0.038 54.947 54.840 0.115 0.000 0.804 172 L CB 0.784 42.874 42.059 0.052 0.000 1.195 172 L HN 0.612 nan 8.230 nan 0.000 0.428 173 F N 2.933 122.896 119.950 0.022 0.000 2.645 173 F HA 0.648 5.176 4.527 0.002 0.000 0.310 173 F C -0.953 174.883 175.800 0.059 0.000 1.102 173 F CA -1.141 56.881 58.000 0.037 0.000 0.952 173 F CB 1.233 40.245 39.000 0.020 0.000 1.326 173 F HN 0.491 nan 8.300 nan 0.000 0.456 174 R N 2.269 122.918 120.500 0.247 0.000 2.407 174 R HA 0.806 5.148 4.340 0.002 0.000 0.303 174 R C -2.089 174.392 176.300 0.303 0.000 0.981 174 R CA -0.855 55.350 56.100 0.175 0.000 0.905 174 R CB 1.950 32.376 30.300 0.210 0.000 1.099 174 R HN 0.854 nan 8.270 nan 0.000 0.459 175 V N 3.514 123.535 119.914 0.178 0.000 2.686 175 V HA 0.661 4.782 4.120 0.002 0.000 0.306 175 V C -0.756 175.243 176.094 -0.159 0.000 1.065 175 V CA -0.382 61.968 62.300 0.083 0.000 0.894 175 V CB 1.929 33.929 31.823 0.295 0.000 1.004 175 V HN 0.924 nan 8.190 nan 0.000 0.424 176 G N 5.063 113.425 108.800 -0.730 0.000 2.368 176 G HA2 0.677 4.639 3.960 0.002 0.000 0.320 176 G HA3 0.677 4.639 3.960 0.002 0.000 0.320 176 G C -0.845 173.957 174.900 -0.163 0.000 1.158 176 G CA 0.000 44.716 45.100 -0.640 0.000 0.912 176 G HN 1.526 nan 8.290 nan 0.000 0.456 177 V N 0.133 120.109 119.914 0.104 0.000 3.188 177 V HA 0.815 4.936 4.120 0.002 0.000 0.305 177 V C -0.305 175.917 176.094 0.214 0.000 1.232 177 V CA -1.239 61.105 62.300 0.073 0.000 1.043 177 V CB 1.813 33.658 31.823 0.036 0.000 1.068 177 V HN 0.994 nan 8.190 nan 0.000 0.439 178 E N 2.801 123.042 120.200 0.068 0.000 2.349 178 E HA 0.684 5.035 4.350 0.002 0.000 0.262 178 E C 0.350 177.012 176.600 0.103 0.000 1.088 178 E CA -0.234 56.284 56.400 0.196 0.000 0.899 178 E CB 1.629 31.392 29.700 0.105 0.000 1.044 178 E HN 1.527 nan 8.360 nan 0.000 0.420 179 A N 1.405 124.289 122.820 0.106 0.000 2.547 179 A HA 0.354 4.676 4.320 0.002 0.000 0.233 179 A C 1.313 178.906 177.584 0.015 0.000 1.067 179 A CA 0.667 52.738 52.037 0.057 0.000 0.763 179 A CB -0.871 18.168 19.000 0.065 0.000 1.007 179 A HN 1.394 nan 8.150 nan 0.000 0.506 180 G N 0.758 109.523 108.800 -0.059 0.000 2.176 180 G HA2 -0.198 3.763 3.960 0.002 0.000 0.253 180 G HA3 -0.198 3.763 3.960 0.002 0.000 0.253 180 G C 0.368 175.193 174.900 -0.125 0.000 0.979 180 G CA 0.584 45.634 45.100 -0.084 0.000 0.641 180 G HN 1.337 nan 8.290 nan 0.000 0.530 181 T N 1.322 115.796 114.554 -0.133 0.000 2.743 181 T HA 0.510 4.861 4.350 0.002 0.000 0.293 181 T C -0.406 174.171 174.700 -0.205 0.000 0.945 181 T CA -0.057 62.009 62.100 -0.056 0.000 1.030 181 T CB 0.716 69.578 68.868 -0.011 0.000 0.912 181 T HN 0.212 nan 8.240 nan 0.000 0.483 182 Y N 3.606 123.895 120.300 -0.019 0.000 2.383 182 Y HA 0.225 4.777 4.550 0.002 0.000 0.344 182 Y C 1.471 177.314 175.900 -0.095 0.000 0.986 182 Y CA -1.296 56.763 58.100 -0.069 0.000 1.175 182 Y CB 0.227 38.658 38.460 -0.048 0.000 1.152 182 Y HN 0.516 nan 8.280 nan 0.000 0.511 183 I N 1.869 122.369 120.570 -0.115 0.000 2.264 183 I HA -0.285 3.886 4.170 0.002 0.000 0.248 183 I C 2.464 178.571 176.117 -0.017 0.000 1.111 183 I CA 1.344 62.578 61.300 -0.111 0.000 1.382 183 I CB -0.722 37.091 38.000 -0.312 0.000 1.060 183 I HN 0.704 nan 8.210 nan 0.000 0.418 184 R N 0.908 121.403 120.500 -0.007 0.000 2.083 184 R HA -0.160 4.181 4.340 0.002 0.000 0.237 184 R C 2.460 178.755 176.300 -0.008 0.000 1.137 184 R CA 2.093 58.197 56.100 0.007 0.000 0.951 184 R CB 0.033 30.340 30.300 0.012 0.000 0.851 184 R HN 0.276 nan 8.270 nan 0.000 0.434 185 S N 1.094 116.785 115.700 -0.014 0.000 2.368 185 S HA -0.142 4.330 4.470 0.002 0.000 0.224 185 S C 1.745 176.245 174.600 -0.167 0.000 1.029 185 S CA 1.056 59.174 58.200 -0.137 0.000 0.988 185 S CB -0.341 62.815 63.200 -0.073 0.000 0.838 185 S HN 0.292 nan 8.310 nan 0.000 0.462 186 L N 2.163 123.382 121.223 -0.008 0.000 2.013 186 L HA -0.078 4.263 4.340 0.002 0.000 0.212 186 L C 1.920 178.695 176.870 -0.158 0.000 1.073 186 L CA 1.725 56.556 54.840 -0.015 0.000 0.753 186 L CB -0.633 41.435 42.059 0.015 0.000 0.890 186 L HN 0.295 nan 8.230 nan 0.000 0.432 187 I N -1.277 119.245 120.570 -0.080 0.000 2.252 187 I HA -0.299 3.872 4.170 0.002 0.000 0.245 187 I C 2.523 178.573 176.117 -0.112 0.000 1.102 187 I CA 1.392 62.633 61.300 -0.098 0.000 1.385 187 I CB -0.495 37.522 38.000 0.028 0.000 1.064 187 I HN 0.465 nan 8.210 nan 0.000 0.414 188 H N 0.599 119.569 119.070 -0.166 0.000 2.352 188 H HA -0.219 4.338 4.556 0.002 0.000 0.299 188 H C 2.282 177.542 175.328 -0.115 0.000 1.097 188 H CA 2.003 57.957 56.048 -0.157 0.000 1.311 188 H CB -0.090 29.549 29.762 -0.206 0.000 1.377 188 H HN 0.298 nan 8.280 nan 0.000 0.504 189 H N -0.219 118.743 119.070 -0.181 0.000 2.389 189 H HA -0.064 4.494 4.556 0.002 0.000 0.299 189 H C 2.628 177.801 175.328 -0.258 0.000 1.081 189 H CA 1.448 57.389 56.048 -0.179 0.000 1.345 189 H CB -0.314 29.482 29.762 0.056 0.000 1.393 189 H HN 0.419 nan 8.280 nan 0.000 0.520 190 I N 0.138 120.490 120.570 -0.364 0.000 2.286 190 I HA -0.178 3.993 4.170 0.002 0.000 0.248 190 I C 2.685 178.663 176.117 -0.232 0.000 1.115 190 I CA 1.177 62.204 61.300 -0.455 0.000 1.392 190 I CB -0.411 37.255 38.000 -0.557 0.000 1.065 190 I HN 0.247 nan 8.210 nan 0.000 0.418 191 G N 0.875 109.533 108.800 -0.237 0.000 2.418 191 G HA2 -0.186 3.775 3.960 0.002 0.000 0.217 191 G HA3 -0.186 3.775 3.960 0.002 0.000 0.217 191 G C 1.694 176.493 174.900 -0.168 0.000 1.158 191 G CA 0.475 45.444 45.100 -0.219 0.000 0.771 191 G HN 0.263 nan 8.290 nan 0.000 0.545 192 L N 0.522 121.635 121.223 -0.183 0.000 2.027 192 L HA 0.000 4.342 4.340 0.002 0.000 0.206 192 L C 3.418 180.268 176.870 -0.034 0.000 1.074 192 L CA 0.924 55.700 54.840 -0.106 0.000 0.745 192 L CB -0.450 41.546 42.059 -0.104 0.000 0.898 192 L HN 0.301 nan 8.230 nan 0.000 0.433 193 A N 0.044 122.870 122.820 0.010 0.000 1.978 193 A HA -0.165 4.156 4.320 0.002 0.000 0.220 193 A C 2.109 179.702 177.584 0.015 0.000 1.170 193 A CA 1.498 53.571 52.037 0.061 0.000 0.636 193 A CB -0.614 18.508 19.000 0.203 0.000 0.810 193 A HN 0.423 nan 8.150 nan 0.000 0.448 194 L N -1.720 119.488 121.223 -0.025 0.000 2.591 194 L HA 0.205 4.546 4.340 0.002 0.000 0.228 194 L C 1.998 178.849 176.870 -0.032 0.000 1.133 194 L CA 0.463 55.282 54.840 -0.034 0.000 0.880 194 L CB -0.173 41.848 42.059 -0.064 0.000 1.033 194 L HN 0.594 nan 8.230 nan 0.000 0.450 195 G N 0.581 109.363 108.800 -0.030 0.000 2.609 195 G HA2 -0.420 3.542 3.960 0.002 0.000 0.235 195 G HA3 -0.420 3.542 3.960 0.002 0.000 0.235 195 G C 1.109 176.001 174.900 -0.014 0.000 1.177 195 G CA 0.946 46.035 45.100 -0.018 0.000 0.707 195 G HN 0.263 nan 8.290 nan 0.000 0.513 196 V N -0.580 119.321 119.914 -0.021 0.000 2.759 196 V HA 0.467 4.589 4.120 0.002 0.000 0.256 196 V C 1.745 177.840 176.094 0.002 0.000 1.080 196 V CA 1.421 63.722 62.300 0.002 0.000 1.101 196 V CB -0.998 30.823 31.823 -0.003 0.000 0.698 196 V HN 2.560 nan 8.190 nan 0.000 0.477 197 G N -0.827 107.916 108.800 -0.094 0.000 2.712 197 G HA2 0.479 4.440 3.960 0.002 0.000 0.686 197 G HA3 0.479 4.440 3.960 0.002 0.000 0.686 197 G C -0.527 174.018 174.900 -0.591 0.000 1.321 197 G CA -0.477 44.499 45.100 -0.206 0.000 0.813 197 G HN 2.095 nan 8.290 nan 0.000 0.599 198 A N 1.499 123.905 122.820 -0.690 0.000 2.566 198 A HA 0.983 5.304 4.320 0.002 0.000 0.290 198 A C -0.666 176.828 177.584 -0.151 0.000 1.071 198 A CA 0.371 52.023 52.037 -0.641 0.000 0.658 198 A CB 1.480 20.289 19.000 -0.318 0.000 1.285 198 A HN 2.694 nan 8.150 nan 0.000 0.427 199 H N -0.377 118.677 119.070 -0.026 0.000 3.016 199 H HA 0.647 5.204 4.556 0.002 0.000 0.362 199 H C -1.188 174.204 175.328 0.108 0.000 1.233 199 H CA -0.951 55.159 56.048 0.103 0.000 1.124 199 H CB 1.295 31.178 29.762 0.202 0.000 1.850 199 H HN 0.844 nan 8.280 nan 0.000 0.549 200 M N 2.676 122.305 119.600 0.048 0.000 2.146 200 M HA 0.122 4.603 4.480 0.002 0.000 0.352 200 M C 0.386 176.687 176.300 0.001 0.000 1.343 200 M CA 0.045 55.337 55.300 -0.012 0.000 1.115 200 M CB 0.718 33.329 32.600 0.020 0.000 1.657 200 M HN 0.735 nan 8.290 nan 0.000 0.471 201 S N 2.858 118.508 115.700 -0.082 0.000 2.492 201 S HA 0.254 4.726 4.470 0.002 0.000 0.218 201 S C 0.318 174.921 174.600 0.005 0.000 1.016 201 S CA -0.174 58.019 58.200 -0.011 0.000 0.916 201 S CB 0.259 63.422 63.200 -0.062 0.000 0.791 201 S HN 0.835 nan 8.310 nan 0.000 0.513 202 E N -0.567 119.620 120.200 -0.022 0.000 2.375 202 E HA 0.620 4.972 4.350 0.002 0.000 0.280 202 E C -2.448 174.122 176.600 -0.050 0.000 0.972 202 E CA -0.783 55.603 56.400 -0.023 0.000 0.782 202 E CB 1.942 31.630 29.700 -0.021 0.000 1.229 202 E HN 0.190 nan 8.360 nan 0.000 0.439 203 L N 2.679 123.882 121.223 -0.033 0.000 2.513 203 L HA 0.615 4.957 4.340 0.002 0.000 0.261 203 L C -1.854 175.030 176.870 0.024 0.000 0.945 203 L CA -0.239 54.581 54.840 -0.033 0.000 0.848 203 L CB 1.969 43.995 42.059 -0.055 0.000 1.334 203 L HN 0.584 nan 8.230 nan 0.000 0.407 204 R N 3.408 123.948 120.500 0.065 0.000 2.564 204 R HA 0.515 4.856 4.340 0.002 0.000 0.284 204 R C -1.335 175.034 176.300 0.115 0.000 1.031 204 R CA -0.783 55.362 56.100 0.074 0.000 0.904 204 R CB 1.636 31.949 30.300 0.021 0.000 1.199 204 R HN 0.801 nan 8.270 nan 0.000 0.443 205 R N 2.292 122.819 120.500 0.044 0.000 2.265 205 R HA 0.155 4.497 4.340 0.002 0.000 0.314 205 R C 0.163 176.363 176.300 -0.167 0.000 1.053 205 R CA 0.262 56.232 56.100 -0.216 0.000 0.931 205 R CB 0.995 31.111 30.300 -0.307 0.000 1.024 205 R HN 0.833 nan 8.270 nan 0.000 0.457 206 T N 1.039 115.478 114.554 -0.192 0.000 3.001 206 T HA 0.293 4.644 4.350 0.002 0.000 0.251 206 T C 0.451 175.102 174.700 -0.082 0.000 1.040 206 T CA -0.199 61.846 62.100 -0.092 0.000 0.985 206 T CB 0.303 69.147 68.868 -0.041 0.000 1.011 206 T HN 0.546 nan 8.240 nan 0.000 0.509 207 R N 0.206 120.618 120.500 -0.148 0.000 2.561 207 R HA 0.594 4.935 4.340 0.002 0.000 0.266 207 R C -1.773 174.449 176.300 -0.130 0.000 1.091 207 R CA -0.442 55.604 56.100 -0.089 0.000 0.927 207 R CB 2.106 32.378 30.300 -0.048 0.000 1.240 207 R HN 0.084 nan 8.270 nan 0.000 0.449 208 S N 1.356 117.027 115.700 -0.048 0.000 2.721 208 S HA 0.541 5.013 4.470 0.002 0.000 0.264 208 S C 0.395 174.985 174.600 -0.016 0.000 1.161 208 S CA 0.519 58.696 58.200 -0.038 0.000 1.113 208 S CB 0.947 64.138 63.200 -0.016 0.000 1.079 208 S HN 0.989 nan 8.310 nan 0.000 0.479 209 G N 6.518 115.243 108.800 -0.124 0.000 2.591 209 G HA2 -0.237 3.724 3.960 0.002 0.000 0.298 209 G HA3 -0.237 3.724 3.960 0.002 0.000 0.298 209 G C -1.705 173.000 174.900 -0.325 0.000 1.195 209 G CA 0.298 45.180 45.100 -0.362 0.000 0.989 209 G HN 0.560 nan 8.290 nan 0.000 0.551 210 P HA 0.236 nan 4.420 nan 0.000 0.245 210 P C 0.161 177.192 177.300 -0.449 0.000 1.206 210 P CA 0.416 63.265 63.100 -0.418 0.000 0.781 210 P CB 0.038 31.457 31.700 -0.468 0.000 0.994 211 F N 2.495 122.380 119.950 -0.107 0.000 2.404 211 F HA 0.357 4.885 4.527 0.002 0.000 0.345 211 F C 1.406 177.166 175.800 -0.067 0.000 1.110 211 F CA -0.234 57.724 58.000 -0.070 0.000 1.130 211 F CB 1.049 40.008 39.000 -0.069 0.000 1.129 211 F HN -0.127 nan 8.300 nan 0.000 0.500 212 K N 0.725 121.194 120.400 0.115 0.000 2.318 212 K HA 0.472 4.793 4.320 0.002 0.000 0.265 212 K C -1.160 175.474 176.600 0.057 0.000 1.055 212 K CA -1.075 55.244 56.287 0.053 0.000 0.896 212 K CB 1.223 33.733 32.500 0.016 0.000 1.479 212 K HN 0.424 nan 8.250 nan 0.000 0.449 213 E N 1.857 122.076 120.200 0.033 0.000 1.858 213 E HA 0.050 4.401 4.350 0.002 0.000 0.267 213 E C -1.110 175.513 176.600 0.039 0.000 1.215 213 E CA 0.129 56.550 56.400 0.035 0.000 0.952 213 E CB 0.264 29.978 29.700 0.024 0.000 1.058 213 E HN 0.500 nan 8.360 nan 0.000 0.407 214 D N 0.205 120.635 120.400 0.050 0.000 2.867 214 D HA 0.063 4.705 4.640 0.002 0.000 0.308 214 D C 0.489 176.826 176.300 0.061 0.000 1.202 214 D CA -0.666 53.363 54.000 0.048 0.000 1.035 214 D CB 0.078 40.902 40.800 0.041 0.000 1.427 214 D HN -0.052 nan 8.370 nan 0.000 0.570 215 E N -0.795 119.441 120.200 0.060 0.000 2.267 215 E HA -0.099 4.252 4.350 0.002 0.000 0.197 215 E C 1.664 178.318 176.600 0.090 0.000 0.998 215 E CA 1.960 58.403 56.400 0.073 0.000 0.830 215 E CB -0.989 28.748 29.700 0.062 0.000 0.751 215 E HN 0.627 nan 8.360 nan 0.000 0.491 216 T N -1.448 113.159 114.554 0.089 0.000 3.067 216 T HA 0.046 4.398 4.350 0.002 0.000 0.261 216 T C 0.705 175.471 174.700 0.110 0.000 1.110 216 T CA -0.358 61.806 62.100 0.105 0.000 1.113 216 T CB -0.199 68.739 68.868 0.118 0.000 0.917 216 T HN 0.071 nan 8.240 nan 0.000 0.499 217 L N 2.029 123.311 121.223 0.098 0.000 2.477 217 L HA 0.524 4.866 4.340 0.002 0.000 0.272 217 L C -0.373 176.550 176.870 0.088 0.000 1.157 217 L CA -0.320 54.568 54.840 0.080 0.000 0.889 217 L CB 0.162 42.260 42.059 0.064 0.000 1.158 217 L HN 0.413 nan 8.230 nan 0.000 0.473 218 I N 3.866 124.482 120.570 0.078 0.000 2.730 218 I HA 0.495 4.666 4.170 0.002 0.000 0.298 218 I C -0.011 176.140 176.117 0.057 0.000 1.089 218 I CA -0.400 60.956 61.300 0.092 0.000 1.041 218 I CB 2.306 40.390 38.000 0.141 0.000 1.235 218 I HN 0.767 nan 8.210 nan 0.000 0.423 219 T N 3.338 117.923 114.554 0.052 0.000 2.881 219 T HA 0.359 4.710 4.350 0.002 0.000 0.278 219 T C 1.148 175.856 174.700 0.014 0.000 0.982 219 T CA -0.621 61.510 62.100 0.052 0.000 0.989 219 T CB 1.256 70.189 68.868 0.107 0.000 1.058 219 T HN 0.617 nan 8.240 nan 0.000 0.529 220 L N 0.214 121.428 121.223 -0.017 0.000 2.141 220 L HA -0.073 4.269 4.340 0.002 0.000 0.209 220 L C 2.945 179.691 176.870 -0.206 0.000 1.094 220 L CA 1.135 55.912 54.840 -0.105 0.000 0.763 220 L CB -0.667 41.309 42.059 -0.138 0.000 0.908 220 L HN 0.756 nan 8.230 nan 0.000 0.437 221 H N -0.153 118.863 119.070 -0.090 0.000 2.326 221 H HA -0.132 4.425 4.556 0.002 0.000 0.301 221 H C 1.692 176.882 175.328 -0.230 0.000 1.081 221 H CA 1.586 57.549 56.048 -0.143 0.000 1.334 221 H CB -0.052 29.637 29.762 -0.121 0.000 1.385 221 H HN 0.407 nan 8.280 nan 0.000 0.504 222 D N 0.860 121.172 120.400 -0.147 0.000 2.117 222 D HA -0.119 4.522 4.640 0.002 0.000 0.197 222 D C 2.401 178.382 176.300 -0.533 0.000 0.987 222 D CA 0.358 54.053 54.000 -0.509 0.000 0.829 222 D CB -0.421 40.149 40.800 -0.384 0.000 0.961 222 D HN 0.143 nan 8.370 nan 0.000 0.460 223 L N 1.536 122.668 121.223 -0.151 0.000 1.971 223 L HA -0.201 4.140 4.340 0.002 0.000 0.215 223 L C 2.606 179.538 176.870 0.102 0.000 1.072 223 L CA 1.625 56.505 54.840 0.067 0.000 0.758 223 L CB -0.878 41.226 42.059 0.076 0.000 0.889 223 L HN 0.045 nan 8.230 nan 0.000 0.433 224 V N -2.884 117.029 119.914 -0.002 0.000 2.287 224 V HA -0.254 3.868 4.120 0.002 0.000 0.248 224 V C 2.178 178.334 176.094 0.103 0.000 1.053 224 V CA 2.026 64.378 62.300 0.086 0.000 1.027 224 V CB -1.275 30.544 31.823 -0.007 0.000 0.646 224 V HN 0.415 nan 8.190 nan 0.000 0.447 225 D N -0.299 119.969 120.400 -0.220 0.000 2.097 225 D HA -0.148 4.494 4.640 0.002 0.000 0.195 225 D C 2.176 177.984 176.300 -0.821 0.000 0.989 225 D CA 1.884 55.554 54.000 -0.549 0.000 0.827 225 D CB -0.527 39.906 40.800 -0.610 0.000 0.966 225 D HN 0.561 nan 8.370 nan 0.000 0.456 226 Y N -0.066 119.981 120.300 -0.422 0.000 2.224 226 Y HA -0.193 4.358 4.550 0.002 0.000 0.289 226 Y C 2.328 178.302 175.900 0.125 0.000 1.146 226 Y CA 0.017 58.051 58.100 -0.109 0.000 1.182 226 Y CB -1.225 37.434 38.460 0.331 0.000 0.983 226 Y HN 0.085 nan 8.280 nan 0.000 0.524 227 Y N -0.547 119.820 120.300 0.111 0.000 2.070 227 Y HA -0.329 4.222 4.550 0.002 0.000 0.280 227 Y C 2.274 178.139 175.900 -0.059 0.000 1.148 227 Y CA 1.471 59.440 58.100 -0.218 0.000 1.125 227 Y CB -1.161 37.172 38.460 -0.213 0.000 0.975 227 Y HN 0.068 nan 8.280 nan 0.000 0.492 228 Y N -0.574 119.651 120.300 -0.125 0.000 2.151 228 Y HA -0.317 4.234 4.550 0.002 0.000 0.284 228 Y C 2.432 178.362 175.900 0.050 0.000 1.166 228 Y CA 2.144 60.164 58.100 -0.133 0.000 1.163 228 Y CB -1.102 37.313 38.460 -0.075 0.000 0.974 228 Y HN 0.178 nan 8.280 nan 0.000 0.511 229 F N -2.549 117.545 119.950 0.240 0.000 2.126 229 F HA -0.326 4.202 4.527 0.002 0.000 0.299 229 F C 2.286 178.200 175.800 0.191 0.000 1.096 229 F CA 0.723 58.848 58.000 0.208 0.000 1.255 229 F CB -0.692 38.470 39.000 0.271 0.000 0.997 229 F HN 0.247 nan 8.300 nan 0.000 0.479 230 W N 1.947 123.343 121.300 0.160 0.000 2.378 230 W HA -0.144 4.517 4.660 0.002 0.000 0.313 230 W C 2.189 178.631 176.519 -0.129 0.000 1.197 230 W CA 1.281 58.639 57.345 0.021 0.000 1.304 230 W CB -0.589 28.845 29.460 -0.045 0.000 1.148 230 W HN -0.268 nan 8.180 nan 0.000 0.494 231 K N 0.517 120.539 120.400 -0.630 0.000 2.025 231 K HA -0.132 4.189 4.320 0.002 0.000 0.207 231 K C 2.069 178.413 176.600 -0.427 0.000 1.049 231 K CA 2.270 58.062 56.287 -0.825 0.000 0.933 231 K CB -0.515 31.378 32.500 -1.012 0.000 0.714 231 K HN 0.293 nan 8.250 nan 0.000 0.438 232 E N -0.106 119.962 120.200 -0.220 0.000 2.042 232 E HA -0.071 4.281 4.350 0.002 0.000 0.189 232 E C 0.956 177.544 176.600 -0.020 0.000 0.974 232 E CA 1.073 57.423 56.400 -0.084 0.000 0.806 232 E CB 0.054 29.775 29.700 0.036 0.000 0.769 232 E HN 0.277 nan 8.360 nan 0.000 0.451 233 D N -0.555 119.880 120.400 0.058 0.000 2.349 233 D HA 0.052 4.693 4.640 0.002 0.000 0.215 233 D C 1.020 177.367 176.300 0.078 0.000 1.016 233 D CA 0.763 54.804 54.000 0.070 0.000 0.870 233 D CB 0.734 41.591 40.800 0.094 0.000 0.917 233 D HN 0.313 nan 8.370 nan 0.000 0.524 234 G N 1.290 110.133 108.800 0.071 0.000 2.160 234 G HA2 -0.249 3.712 3.960 0.002 0.000 0.251 234 G HA3 -0.249 3.712 3.960 0.002 0.000 0.251 234 G C 0.101 175.150 174.900 0.248 0.000 1.008 234 G CA -0.306 44.864 45.100 0.118 0.000 0.724 234 G HN 0.258 nan 8.290 nan 0.000 0.514 235 I N 0.815 121.577 120.570 0.319 0.000 2.304 235 I HA 0.261 4.432 4.170 0.002 0.000 0.291 235 I C 1.127 177.510 176.117 0.443 0.000 1.018 235 I CA -0.266 61.242 61.300 0.347 0.000 1.260 235 I CB 0.980 39.207 38.000 0.378 0.000 1.390 235 I HN 0.267 nan 8.210 nan 0.000 0.475 236 E N 4.005 124.377 120.200 0.288 0.000 2.216 236 E HA -0.119 4.233 4.350 0.002 0.000 0.192 236 E C 1.597 178.223 176.600 0.043 0.000 0.973 236 E CA 0.381 56.855 56.400 0.123 0.000 0.851 236 E CB 0.367 30.077 29.700 0.016 0.000 0.804 236 E HN 0.709 nan 8.360 nan 0.000 0.477 237 E N 0.741 120.919 120.200 -0.036 0.000 2.086 237 E HA -0.282 4.070 4.350 0.002 0.000 0.200 237 E C 1.511 177.935 176.600 -0.294 0.000 1.012 237 E CA 1.523 57.786 56.400 -0.228 0.000 0.812 237 E CB -0.616 28.842 29.700 -0.404 0.000 0.743 237 E HN 0.379 nan 8.360 nan 0.000 0.453 238 Y N -0.365 119.930 120.300 -0.007 0.000 2.163 238 Y HA -0.096 4.455 4.550 0.002 0.000 0.288 238 Y C 2.277 178.118 175.900 -0.099 0.000 1.136 238 Y CA 1.172 59.144 58.100 -0.214 0.000 1.147 238 Y CB -0.510 37.756 38.460 -0.323 0.000 0.987 238 Y HN 0.084 nan 8.280 nan 0.000 0.509 239 F N 1.263 121.303 119.950 0.150 0.000 2.186 239 F HA -0.134 4.395 4.527 0.002 0.000 0.299 239 F C 2.587 178.423 175.800 0.060 0.000 1.090 239 F CA 1.341 59.450 58.000 0.180 0.000 1.307 239 F CB -0.415 38.708 39.000 0.205 0.000 1.019 239 F HN -0.106 nan 8.300 nan 0.000 0.489 240 R N 0.381 120.857 120.500 -0.041 0.000 2.091 240 R HA -0.199 4.143 4.340 0.002 0.000 0.238 240 R C 1.888 178.186 176.300 -0.003 0.000 1.136 240 R CA 1.767 57.831 56.100 -0.060 0.000 0.959 240 R CB -0.212 30.039 30.300 -0.081 0.000 0.856 240 R HN 0.026 nan 8.270 nan 0.000 0.437 241 K N 0.099 120.472 120.400 -0.044 0.000 2.365 241 K HA 0.086 4.408 4.320 0.002 0.000 0.199 241 K C 1.493 178.108 176.600 0.025 0.000 1.045 241 K CA 1.018 57.297 56.287 -0.012 0.000 0.962 241 K CB 0.103 32.572 32.500 -0.051 0.000 0.759 241 K HN 0.329 nan 8.250 nan 0.000 0.469 242 A N 0.153 122.978 122.820 0.008 0.000 2.167 242 A HA 0.132 4.454 4.320 0.002 0.000 0.214 242 A C 0.484 178.029 177.584 -0.065 0.000 1.151 242 A CA 0.441 52.515 52.037 0.062 0.000 0.735 242 A CB -0.226 18.899 19.000 0.207 0.000 0.802 242 A HN 0.160 nan 8.150 nan 0.000 0.467 243 I N 0.933 121.414 120.570 -0.148 0.000 2.418 243 I HA 0.228 4.399 4.170 0.002 0.000 0.287 243 I C -0.867 175.217 176.117 -0.056 0.000 1.008 243 I CA -0.816 60.353 61.300 -0.219 0.000 1.104 243 I CB 1.752 39.428 38.000 -0.541 0.000 1.264 243 I HN 0.094 nan 8.210 nan 0.000 0.438 244 Q N 7.417 127.227 119.800 0.016 0.000 2.259 244 Q HA 0.412 4.753 4.340 0.002 0.000 0.246 244 Q C -2.357 173.722 176.000 0.132 0.000 0.920 244 Q CA -2.101 53.787 55.803 0.140 0.000 0.895 244 Q CB 0.792 29.662 28.738 0.220 0.000 1.220 244 Q HN 0.314 nan 8.270 nan 0.000 0.439 245 P HA 0.032 nan 4.420 nan 0.000 0.275 245 P C 0.670 178.052 177.300 0.136 0.000 1.227 245 P CA -0.067 63.163 63.100 0.217 0.000 0.781 245 P CB 0.560 32.396 31.700 0.227 0.000 0.906 246 M N 1.058 120.726 119.600 0.113 0.000 2.192 246 M HA -0.252 4.229 4.480 0.002 0.000 0.259 246 M C 1.031 177.331 176.300 0.001 0.000 1.071 246 M CA 2.102 57.420 55.300 0.030 0.000 1.082 246 M CB -1.367 31.204 32.600 -0.049 0.000 1.373 246 M HN 0.127 nan 8.290 nan 0.000 0.408 247 E N 1.429 121.646 120.200 0.027 0.000 2.171 247 E HA -0.196 4.155 4.350 0.002 0.000 0.197 247 E C 1.931 178.531 176.600 0.001 0.000 0.997 247 E CA 1.685 58.092 56.400 0.011 0.000 0.810 247 E CB -0.387 29.343 29.700 0.049 0.000 0.738 247 E HN 0.564 nan 8.360 nan 0.000 0.467 248 K N 0.774 121.181 120.400 0.012 0.000 2.097 248 K HA -0.005 4.316 4.320 0.002 0.000 0.206 248 K C 1.736 178.227 176.600 -0.182 0.000 1.049 248 K CA 1.404 57.646 56.287 -0.076 0.000 0.933 248 K CB -0.491 31.987 32.500 -0.036 0.000 0.717 248 K HN 0.105 nan 8.250 nan 0.000 0.442 249 A N -0.224 122.598 122.820 0.003 0.000 2.216 249 A HA -0.011 4.310 4.320 0.002 0.000 0.214 249 A C 1.761 179.423 177.584 0.130 0.000 1.160 249 A CA 1.318 53.427 52.037 0.121 0.000 0.725 249 A CB -0.126 19.031 19.000 0.262 0.000 0.784 249 A HN 0.156 nan 8.150 nan 0.000 0.472 250 V N -1.195 118.746 119.914 0.045 0.000 3.477 250 V HA 0.061 4.183 4.120 0.002 0.000 0.297 250 V C 1.677 177.768 176.094 -0.006 0.000 1.433 250 V CA 0.395 62.701 62.300 0.011 0.000 1.052 250 V CB 0.109 31.890 31.823 -0.070 0.000 0.895 250 V HN 0.662 nan 8.190 nan 0.000 0.438 251 E N 0.649 120.881 120.200 0.053 0.000 2.171 251 E HA -0.260 4.091 4.350 0.002 0.000 0.197 251 E C 1.822 178.464 176.600 0.070 0.000 0.997 251 E CA 1.645 58.068 56.400 0.039 0.000 0.810 251 E CB 0.056 29.742 29.700 -0.023 0.000 0.738 251 E HN 0.894 nan 8.360 nan 0.000 0.467 252 H N -0.839 118.183 119.070 -0.080 0.000 2.551 252 H HA 0.137 4.694 4.556 0.002 0.000 0.266 252 H C 0.569 175.867 175.328 -0.049 0.000 0.977 252 H CA 0.015 56.023 56.048 -0.066 0.000 1.163 252 H CB -0.455 29.265 29.762 -0.069 0.000 1.381 252 H HN 0.079 nan 8.280 nan 0.000 0.581 253 L N 3.203 124.142 121.223 -0.473 0.000 2.357 253 L HA 0.321 4.663 4.340 0.002 0.000 0.273 253 L C -2.024 174.761 176.870 -0.142 0.000 1.080 253 L CA -2.117 52.503 54.840 -0.367 0.000 0.803 253 L CB 1.339 43.168 42.059 -0.383 0.000 1.174 253 L HN 0.021 nan 8.230 nan 0.000 0.443 254 P HA 0.164 nan 4.420 nan 0.000 0.271 254 P C -1.300 176.008 177.300 0.013 0.000 1.216 254 P CA -0.204 62.935 63.100 0.064 0.000 0.776 254 P CB 0.990 32.694 31.700 0.008 0.000 0.881 255 K N 0.960 121.363 120.400 0.004 0.000 2.295 255 K HA 0.658 4.979 4.320 0.002 0.000 0.239 255 K C -0.590 175.598 176.600 -0.687 0.000 0.991 255 K CA -1.158 54.773 56.287 -0.593 0.000 0.845 255 K CB 2.105 33.891 32.500 -1.191 0.000 1.197 255 K HN 0.311 nan 8.250 nan 0.000 0.441 256 V N -2.052 117.466 119.914 -0.659 0.000 2.569 256 V HA 0.511 4.632 4.120 0.002 0.000 0.301 256 V C -1.392 174.502 176.094 -0.333 0.000 1.044 256 V CA -0.862 61.240 62.300 -0.330 0.000 0.874 256 V CB 1.011 32.750 31.823 -0.140 0.000 1.002 256 V HN 0.696 nan 8.190 nan 0.000 0.424 257 W N 5.941 127.190 121.300 -0.085 0.000 2.361 257 W HA 0.706 5.367 4.660 0.002 0.000 0.309 257 W C -0.020 176.468 176.519 -0.051 0.000 1.122 257 W CA -0.559 56.745 57.345 -0.068 0.000 1.208 257 W CB 1.949 31.365 29.460 -0.073 0.000 1.246 257 W HN 0.818 nan 8.180 nan 0.000 0.490 258 I N -0.040 120.603 120.570 0.122 0.000 2.750 258 I HA 0.548 4.719 4.170 0.002 0.000 0.308 258 I C -0.080 176.065 176.117 0.046 0.000 1.016 258 I CA -1.287 60.047 61.300 0.057 0.000 1.098 258 I CB 1.722 39.720 38.000 -0.003 0.000 1.279 258 I HN 0.200 nan 8.210 nan 0.000 0.454 259 K N 2.545 122.970 120.400 0.042 0.000 2.276 259 K HA 0.076 4.398 4.320 0.002 0.000 0.259 259 K C 0.233 176.856 176.600 0.038 0.000 1.001 259 K CA -0.311 56.008 56.287 0.055 0.000 0.927 259 K CB 0.487 33.022 32.500 0.058 0.000 0.969 259 K HN 0.539 nan 8.250 nan 0.000 0.490 260 D N 0.593 121.060 120.400 0.112 0.000 2.116 260 D HA -0.197 4.444 4.640 0.002 0.000 0.193 260 D C 1.916 178.273 176.300 0.094 0.000 0.998 260 D CA 2.050 56.155 54.000 0.174 0.000 0.836 260 D CB -0.362 40.745 40.800 0.512 0.000 0.951 260 D HN 0.597 nan 8.370 nan 0.000 0.449 261 S N 0.365 116.128 115.700 0.104 0.000 2.382 261 S HA -0.089 4.382 4.470 0.002 0.000 0.228 261 S C 2.133 176.735 174.600 0.003 0.000 1.027 261 S CA 1.237 59.467 58.200 0.049 0.000 0.991 261 S CB -0.368 62.868 63.200 0.060 0.000 0.823 261 S HN 0.275 nan 8.310 nan 0.000 0.469 262 A N 1.472 124.292 122.820 0.000 0.000 1.930 262 A HA 0.135 4.457 4.320 0.002 0.000 0.217 262 A C 2.393 179.951 177.584 -0.044 0.000 1.175 262 A CA 1.391 53.419 52.037 -0.016 0.000 0.627 262 A CB -1.001 17.992 19.000 -0.011 0.000 0.815 262 A HN 0.437 nan 8.150 nan 0.000 0.443 263 V N -0.002 119.855 119.914 -0.096 0.000 2.295 263 V HA -0.258 3.863 4.120 0.002 0.000 0.246 263 V C 3.065 179.123 176.094 -0.060 0.000 1.049 263 V CA 1.954 64.154 62.300 -0.167 0.000 1.024 263 V CB -1.297 30.231 31.823 -0.491 0.000 0.648 263 V HN 0.597 nan 8.190 nan 0.000 0.447 264 A N -0.050 122.752 122.820 -0.030 0.000 1.940 264 A HA -0.143 4.179 4.320 0.002 0.000 0.219 264 A C 2.411 180.040 177.584 0.074 0.000 1.176 264 A CA 2.233 54.286 52.037 0.028 0.000 0.631 264 A CB -0.751 18.181 19.000 -0.114 0.000 0.814 264 A HN 0.581 nan 8.150 nan 0.000 0.446 265 A N -0.584 122.243 122.820 0.012 0.000 1.855 265 A HA 0.008 4.330 4.320 0.002 0.000 0.215 265 A C 2.232 179.850 177.584 0.058 0.000 1.191 265 A CA 1.778 53.830 52.037 0.025 0.000 0.613 265 A CB -1.034 17.966 19.000 -0.000 0.000 0.829 265 A HN 0.412 nan 8.150 nan 0.000 0.442 266 V N 0.881 120.808 119.914 0.020 0.000 2.343 266 V HA -0.235 3.887 4.120 0.002 0.000 0.247 266 V C 2.826 178.914 176.094 -0.011 0.000 1.051 266 V CA 2.376 64.674 62.300 -0.004 0.000 1.036 266 V CB -1.502 30.303 31.823 -0.031 0.000 0.654 266 V HN 0.831 nan 8.190 nan 0.000 0.451 267 T N -3.096 111.464 114.554 0.010 0.000 3.163 267 T HA -0.126 4.225 4.350 0.002 0.000 0.260 267 T C 1.055 175.622 174.700 -0.222 0.000 1.156 267 T CA 0.957 63.010 62.100 -0.077 0.000 1.072 267 T CB -0.472 68.366 68.868 -0.050 0.000 0.937 267 T HN 0.660 nan 8.240 nan 0.000 0.528 268 H N -0.025 119.016 119.070 -0.048 0.000 2.475 268 H HA 0.391 4.949 4.556 0.002 0.000 0.276 268 H C 1.691 176.996 175.328 -0.039 0.000 1.126 268 H CA 0.009 56.033 56.048 -0.040 0.000 1.023 268 H CB 0.453 30.195 29.762 -0.034 0.000 1.669 268 H HN 0.548 nan 8.280 nan 0.000 0.573 269 G N 0.933 109.729 108.800 -0.006 0.000 2.217 269 G HA2 -0.293 3.668 3.960 0.002 0.000 0.246 269 G HA3 -0.293 3.668 3.960 0.002 0.000 0.246 269 G C 0.626 175.522 174.900 -0.007 0.000 0.990 269 G CA 0.141 45.231 45.100 -0.017 0.000 0.627 269 G HN 0.636 nan 8.290 nan 0.000 0.522 270 A N -0.004 122.821 122.820 0.009 0.000 2.287 270 A HA 0.617 4.938 4.320 0.002 0.000 0.273 270 A C 0.312 177.890 177.584 -0.011 0.000 1.091 270 A CA 0.175 52.213 52.037 0.001 0.000 0.817 270 A CB 0.444 19.449 19.000 0.008 0.000 1.069 270 A HN 0.261 nan 8.150 nan 0.000 0.492 271 D N -0.595 119.798 120.400 -0.012 0.000 2.423 271 D HA 0.323 4.965 4.640 0.002 0.000 0.255 271 D C -0.443 175.848 176.300 -0.016 0.000 1.174 271 D CA -0.229 53.760 54.000 -0.017 0.000 1.008 271 D CB 0.992 41.783 40.800 -0.015 0.000 1.101 271 D HN 0.309 nan 8.370 nan 0.000 0.516 272 L N 1.193 122.404 121.223 -0.019 0.000 2.325 272 L HA 0.339 4.680 4.340 0.002 0.000 0.284 272 L C -0.265 176.599 176.870 -0.011 0.000 1.089 272 L CA -0.346 54.483 54.840 -0.018 0.000 0.836 272 L CB -0.173 41.871 42.059 -0.025 0.000 1.184 272 L HN 0.321 nan 8.230 nan 0.000 0.444 273 A N 4.700 127.517 122.820 -0.006 0.000 2.388 273 A HA 0.378 4.699 4.320 0.002 0.000 0.257 273 A C 1.277 178.862 177.584 0.002 0.000 1.095 273 A CA -0.187 51.849 52.037 -0.001 0.000 0.791 273 A CB 0.610 19.611 19.000 0.002 0.000 1.029 273 A HN 0.737 nan 8.150 nan 0.000 0.489 274 V N 3.133 123.050 119.914 0.004 0.000 2.252 274 V HA -0.150 3.971 4.120 0.002 0.000 0.249 274 V C -0.340 175.762 176.094 0.013 0.000 1.056 274 V CA 2.715 65.020 62.300 0.008 0.000 1.022 274 V CB -1.297 30.531 31.823 0.009 0.000 0.641 274 V HN 0.900 nan 8.190 nan 0.000 0.445 275 P HA -0.050 nan 4.420 nan 0.000 0.239 275 P C 1.329 178.640 177.300 0.018 0.000 1.184 275 P CA 1.604 64.713 63.100 0.015 0.000 0.760 275 P CB -0.264 31.444 31.700 0.013 0.000 0.884 276 G N -0.244 108.565 108.800 0.016 0.000 2.777 276 G HA2 0.076 4.037 3.960 0.002 0.000 0.211 276 G HA3 0.076 4.037 3.960 0.002 0.000 0.211 276 G C 0.695 175.609 174.900 0.024 0.000 1.149 276 G CA -0.170 44.940 45.100 0.017 0.000 0.785 276 G HN 0.232 nan 8.290 nan 0.000 0.536 277 I N 1.281 121.868 120.570 0.028 0.000 2.416 277 I HA 0.299 4.470 4.170 0.002 0.000 0.288 277 I C 1.400 177.550 176.117 0.055 0.000 1.051 277 I CA -0.535 60.791 61.300 0.043 0.000 1.375 277 I CB 1.890 39.914 38.000 0.039 0.000 1.407 277 I HN 0.076 nan 8.210 nan 0.000 0.516 278 A N 7.013 129.880 122.820 0.079 0.000 1.942 278 A HA 0.156 4.477 4.320 0.002 0.000 0.209 278 A C 0.590 178.215 177.584 0.068 0.000 1.214 278 A CA 0.744 52.821 52.037 0.066 0.000 0.686 278 A CB 0.260 19.300 19.000 0.067 0.000 0.871 278 A HN 0.774 nan 8.150 nan 0.000 0.460 279 K N -0.816 119.664 120.400 0.133 0.000 2.575 279 K HA 0.664 4.985 4.320 0.002 0.000 0.279 279 K C -1.273 175.522 176.600 0.325 0.000 0.969 279 K CA -0.803 55.572 56.287 0.146 0.000 0.868 279 K CB 1.082 33.589 32.500 0.012 0.000 1.457 279 K HN 0.498 nan 8.250 nan 0.000 0.426 280 L N -2.324 119.064 121.223 0.274 0.000 2.568 280 L HA 0.576 4.918 4.340 0.002 0.000 0.257 280 L C -1.122 175.901 176.870 0.255 0.000 1.024 280 L CA -1.320 53.668 54.840 0.246 0.000 0.854 280 L CB 1.829 43.951 42.059 0.105 0.000 1.460 280 L HN 0.765 nan 8.230 nan 0.000 0.409 281 H N 0.414 119.609 119.070 0.207 0.000 2.629 281 H HA 0.615 5.173 4.556 0.002 0.000 0.357 281 H C 0.282 175.657 175.328 0.078 0.000 1.121 281 H CA 0.161 56.300 56.048 0.151 0.000 1.406 281 H CB 1.653 31.461 29.762 0.076 0.000 1.456 281 H HN 0.879 nan 8.280 nan 0.000 0.579 282 A N 1.386 124.331 122.820 0.208 0.000 2.272 282 A HA 0.482 4.803 4.320 0.002 0.000 0.275 282 A C 1.381 179.006 177.584 0.069 0.000 1.096 282 A CA 0.150 52.252 52.037 0.108 0.000 0.822 282 A CB -0.312 18.735 19.000 0.079 0.000 1.088 282 A HN 1.031 nan 8.150 nan 0.000 0.495 283 G N -1.129 107.697 108.800 0.044 0.000 2.176 283 G HA2 -0.203 3.759 3.960 0.002 0.000 0.253 283 G HA3 -0.203 3.759 3.960 0.002 0.000 0.253 283 G C 0.188 175.101 174.900 0.022 0.000 0.979 283 G CA 0.271 45.385 45.100 0.024 0.000 0.641 283 G HN 0.771 nan 8.290 nan 0.000 0.530 284 I N 1.264 121.853 120.570 0.031 0.000 2.618 284 I HA 0.241 4.413 4.170 0.002 0.000 0.284 284 I C 0.795 176.922 176.117 0.017 0.000 1.146 284 I CA 0.478 61.790 61.300 0.021 0.000 1.425 284 I CB 0.731 38.745 38.000 0.023 0.000 1.383 284 I HN -0.004 nan 8.210 nan 0.000 0.562 285 K N 5.864 126.271 120.400 0.012 0.000 2.208 285 K HA 0.417 4.739 4.320 0.002 0.000 0.247 285 K C -0.146 176.459 176.600 0.009 0.000 0.953 285 K CA -1.047 55.247 56.287 0.012 0.000 0.837 285 K CB 1.816 34.324 32.500 0.013 0.000 1.131 285 K HN 0.487 nan 8.250 nan 0.000 0.431 286 R N 0.416 120.921 120.500 0.009 0.000 2.585 286 R HA -0.057 4.285 4.340 0.002 0.000 0.275 286 R C 0.592 176.896 176.300 0.006 0.000 1.018 286 R CA 1.848 57.952 56.100 0.006 0.000 1.072 286 R CB -0.088 30.216 30.300 0.006 0.000 0.953 286 R HN 0.933 nan 8.270 nan 0.000 0.419 287 G N 2.949 111.752 108.800 0.004 0.000 2.234 287 G HA2 -0.231 3.731 3.960 0.002 0.000 0.235 287 G HA3 -0.231 3.731 3.960 0.002 0.000 0.235 287 G C -0.342 174.561 174.900 0.005 0.000 0.997 287 G CA 0.170 45.273 45.100 0.005 0.000 0.623 287 G HN 0.669 nan 8.290 nan 0.000 0.514 288 D N 0.495 120.896 120.400 0.002 0.000 2.414 288 D HA 0.423 5.064 4.640 0.002 0.000 0.242 288 D C 0.631 176.924 176.300 -0.010 0.000 1.129 288 D CA -0.271 53.728 54.000 -0.002 0.000 0.885 288 D CB 1.349 42.147 40.800 -0.004 0.000 1.198 288 D HN 0.328 nan 8.370 nan 0.000 0.437 289 L N 3.183 124.398 121.223 -0.013 0.000 2.360 289 L HA 0.296 4.637 4.340 0.002 0.000 0.276 289 L C -0.523 176.318 176.870 -0.047 0.000 1.121 289 L CA -0.166 54.661 54.840 -0.021 0.000 0.845 289 L CB 0.792 42.843 42.059 -0.012 0.000 1.143 289 L HN 0.205 nan 8.230 nan 0.000 0.452 290 V N 2.960 122.844 119.914 -0.050 0.000 2.876 290 V HA 0.953 5.075 4.120 0.002 0.000 0.312 290 V C -0.251 175.788 176.094 -0.092 0.000 1.085 290 V CA -0.419 61.833 62.300 -0.080 0.000 0.945 290 V CB 1.512 33.289 31.823 -0.076 0.000 1.017 290 V HN 1.073 nan 8.190 nan 0.000 0.428 291 A N 5.284 128.019 122.820 -0.141 0.000 2.276 291 A HA 0.777 5.098 4.320 0.002 0.000 0.300 291 A C -0.165 177.294 177.584 -0.207 0.000 1.235 291 A CA -0.582 51.368 52.037 -0.146 0.000 0.867 291 A CB 0.024 18.920 19.000 -0.173 0.000 1.137 291 A HN 0.922 nan 8.150 nan 0.000 0.527 292 I N 4.485 124.972 120.570 -0.138 0.000 2.301 292 I HA 0.168 4.340 4.170 0.002 0.000 0.292 292 I C -0.281 175.739 176.117 -0.163 0.000 1.046 292 I CA -0.041 61.167 61.300 -0.153 0.000 1.282 292 I CB 0.643 38.594 38.000 -0.082 0.000 1.409 292 I HN 0.539 nan 8.210 nan 0.000 0.484 293 M N 4.446 123.887 119.600 -0.265 0.000 2.578 293 M HA 0.399 4.881 4.480 0.002 0.000 0.321 293 M C 0.105 176.379 176.300 -0.043 0.000 1.182 293 M CA -0.610 54.570 55.300 -0.200 0.000 0.965 293 M CB 1.315 33.656 32.600 -0.431 0.000 1.694 293 M HN 0.311 nan 8.290 nan 0.000 0.461 294 T N 0.935 115.516 114.554 0.044 0.000 2.849 294 T HA 0.460 4.811 4.350 0.002 0.000 0.284 294 T C 1.518 176.348 174.700 0.216 0.000 1.004 294 T CA -0.472 61.663 62.100 0.059 0.000 1.021 294 T CB 0.573 69.473 68.868 0.053 0.000 1.013 294 T HN 0.573 nan 8.240 nan 0.000 0.527 295 L N 1.741 123.066 121.223 0.170 0.000 2.551 295 L HA 0.075 4.416 4.340 0.002 0.000 0.228 295 L C 1.852 178.802 176.870 0.134 0.000 1.153 295 L CA 1.140 56.075 54.840 0.158 0.000 0.851 295 L CB -0.232 41.890 42.059 0.105 0.000 0.959 295 L HN 0.542 nan 8.230 nan 0.000 0.451 296 K N -0.694 119.809 120.400 0.172 0.000 2.399 296 K HA 0.084 4.405 4.320 0.002 0.000 0.204 296 K C -0.391 176.301 176.600 0.155 0.000 1.023 296 K CA -0.168 56.203 56.287 0.141 0.000 1.127 296 K CB 0.518 33.113 32.500 0.158 0.000 0.856 296 K HN 0.036 nan 8.250 nan 0.000 0.514 297 D N 2.121 122.650 120.400 0.214 0.000 2.800 297 D HA -0.140 4.501 4.640 0.002 0.000 0.232 297 D C -0.843 175.556 176.300 0.164 0.000 1.137 297 D CA 1.171 55.308 54.000 0.229 0.000 0.718 297 D CB -0.883 40.037 40.800 0.199 0.000 1.084 297 D HN 0.461 nan 8.370 nan 0.000 0.432 298 E N -0.028 120.272 120.200 0.167 0.000 2.214 298 E HA 0.476 4.828 4.350 0.002 0.000 0.274 298 E C 0.141 176.804 176.600 0.104 0.000 0.977 298 E CA -1.040 55.464 56.400 0.173 0.000 0.827 298 E CB 1.765 31.638 29.700 0.287 0.000 1.130 298 E HN 0.021 nan 8.360 nan 0.000 0.394 299 L N 3.497 124.761 121.223 0.069 0.000 2.313 299 L HA 0.070 4.412 4.340 0.002 0.000 0.282 299 L C 0.087 176.984 176.870 0.044 0.000 1.092 299 L CA 0.407 55.255 54.840 0.012 0.000 0.831 299 L CB 1.029 43.056 42.059 -0.055 0.000 1.159 299 L HN 0.556 nan 8.230 nan 0.000 0.442 300 V N 4.639 124.573 119.914 0.033 0.000 2.581 300 V HA 0.568 4.689 4.120 0.002 0.000 0.240 300 V C 0.814 176.973 176.094 0.107 0.000 1.054 300 V CA 0.884 63.202 62.300 0.031 0.000 1.076 300 V CB -0.464 31.339 31.823 -0.033 0.000 0.748 300 V HN 0.953 nan 8.190 nan 0.000 0.474 301 A N -0.937 121.961 122.820 0.130 0.000 2.566 301 A HA 0.700 5.021 4.320 0.002 0.000 0.290 301 A C -1.795 175.884 177.584 0.159 0.000 1.071 301 A CA -0.480 51.664 52.037 0.179 0.000 0.658 301 A CB 0.900 19.907 19.000 0.011 0.000 1.285 301 A HN 0.104 nan 8.150 nan 0.000 0.427 302 L N 0.297 121.627 121.223 0.178 0.000 2.334 302 L HA 0.813 5.155 4.340 0.002 0.000 0.273 302 L C 0.632 177.521 176.870 0.031 0.000 1.013 302 L CA -0.297 54.612 54.840 0.115 0.000 0.816 302 L CB 2.167 44.344 42.059 0.196 0.000 1.278 302 L HN 1.131 nan 8.230 nan 0.000 0.431 303 G N 1.466 110.268 108.800 0.004 0.000 2.649 303 G HA2 0.463 4.424 3.960 0.002 0.000 0.290 303 G HA3 0.463 4.424 3.960 0.002 0.000 0.290 303 G C -1.821 173.071 174.900 -0.013 0.000 1.426 303 G CA -0.572 44.521 45.100 -0.012 0.000 0.794 303 G HN 0.205 nan 8.290 nan 0.000 0.483 304 K N 0.357 120.749 120.400 -0.013 0.000 2.206 304 K HA 0.668 4.989 4.320 0.002 0.000 0.264 304 K C 0.143 176.736 176.600 -0.012 0.000 0.967 304 K CA -0.542 55.739 56.287 -0.010 0.000 0.844 304 K CB 1.873 34.369 32.500 -0.006 0.000 1.099 304 K HN 0.737 nan 8.250 nan 0.000 0.441 305 A N 4.071 126.884 122.820 -0.011 0.000 2.492 305 A HA 0.127 4.449 4.320 0.002 0.000 0.254 305 A C 0.943 178.524 177.584 -0.005 0.000 1.091 305 A CA -0.050 51.981 52.037 -0.010 0.000 0.768 305 A CB 0.107 19.103 19.000 -0.007 0.000 1.028 305 A HN 0.622 nan 8.150 nan 0.000 0.498 306 M N 1.806 121.403 119.600 -0.004 0.000 2.502 306 M HA 0.191 4.672 4.480 0.002 0.000 0.243 306 M C 0.338 176.639 176.300 0.001 0.000 1.130 306 M CA 0.974 56.273 55.300 -0.002 0.000 1.055 306 M CB -1.361 31.238 32.600 -0.003 0.000 1.457 306 M HN 0.870 nan 8.290 nan 0.000 0.488 307 M N -2.150 117.452 119.600 0.003 0.000 2.773 307 M HA 0.466 4.947 4.480 0.002 0.000 0.270 307 M C -0.199 176.106 176.300 0.008 0.000 1.238 307 M CA -0.940 54.364 55.300 0.006 0.000 0.832 307 M CB 1.407 34.011 32.600 0.007 0.000 1.672 307 M HN -0.037 nan 8.290 nan 0.000 0.480 308 T N -1.233 113.328 114.554 0.011 0.000 2.828 308 T HA 0.330 4.682 4.350 0.002 0.000 0.290 308 T C 0.767 175.479 174.700 0.020 0.000 1.019 308 T CA 0.068 62.178 62.100 0.015 0.000 1.031 308 T CB 1.075 69.953 68.868 0.016 0.000 1.001 308 T HN 0.645 nan 8.240 nan 0.000 0.531 309 S N 0.678 116.394 115.700 0.027 0.000 2.359 309 S HA -0.169 4.302 4.470 0.002 0.000 0.223 309 S C 2.218 176.838 174.600 0.033 0.000 1.039 309 S CA 1.127 59.349 58.200 0.037 0.000 1.042 309 S CB -0.514 62.717 63.200 0.051 0.000 0.915 309 S HN 0.709 nan 8.310 nan 0.000 0.439 310 Q N 0.858 120.675 119.800 0.029 0.000 2.181 310 Q HA -0.130 4.212 4.340 0.002 0.000 0.205 310 Q C 1.977 177.990 176.000 0.021 0.000 0.980 310 Q CA 1.381 57.199 55.803 0.025 0.000 0.862 310 Q CB -0.321 28.430 28.738 0.021 0.000 0.905 310 Q HN 0.673 nan 8.270 nan 0.000 0.429 311 E N -0.705 119.506 120.200 0.019 0.000 2.076 311 E HA -0.049 4.302 4.350 0.002 0.000 0.190 311 E C 2.077 178.686 176.600 0.016 0.000 0.979 311 E CA 0.563 56.972 56.400 0.015 0.000 0.807 311 E CB -0.043 29.665 29.700 0.013 0.000 0.761 311 E HN 0.323 nan 8.360 nan 0.000 0.454 312 M N 0.399 120.011 119.600 0.019 0.000 2.159 312 M HA -0.150 4.331 4.480 0.002 0.000 0.263 312 M C 2.328 178.642 176.300 0.023 0.000 1.063 312 M CA 0.910 56.222 55.300 0.019 0.000 1.110 312 M CB -0.152 32.461 32.600 0.021 0.000 1.374 312 M HN 0.133 nan 8.290 nan 0.000 0.411 313 L N 1.169 122.408 121.223 0.027 0.000 2.027 313 L HA -0.187 4.155 4.340 0.002 0.000 0.206 313 L C 2.426 179.309 176.870 0.022 0.000 1.074 313 L CA 1.998 56.855 54.840 0.028 0.000 0.745 313 L CB -0.582 41.496 42.059 0.031 0.000 0.898 313 L HN 0.405 nan 8.230 nan 0.000 0.433 314 E N -0.942 119.269 120.200 0.019 0.000 2.340 314 E HA -0.056 4.295 4.350 0.002 0.000 0.194 314 E C 0.691 177.299 176.600 0.013 0.000 0.996 314 E CA -0.123 56.286 56.400 0.015 0.000 0.869 314 E CB -0.069 29.639 29.700 0.014 0.000 0.835 314 E HN 0.353 nan 8.360 nan 0.000 0.493 315 K N 0.858 121.266 120.400 0.013 0.000 2.276 315 K HA 0.096 4.418 4.320 0.002 0.000 0.259 315 K C 0.525 177.132 176.600 0.011 0.000 1.001 315 K CA 0.579 56.873 56.287 0.011 0.000 0.927 315 K CB 0.967 33.474 32.500 0.010 0.000 0.969 315 K HN -0.060 nan 8.250 nan 0.000 0.490 316 T N 0.893 115.453 114.554 0.009 0.000 3.015 316 T HA 0.017 4.368 4.350 0.002 0.000 0.250 316 T C -0.125 174.580 174.700 0.009 0.000 1.057 316 T CA 0.389 62.494 62.100 0.009 0.000 1.066 316 T CB 0.171 69.044 68.868 0.008 0.000 0.959 316 T HN 0.615 nan 8.240 nan 0.000 0.488 317 K N -0.359 120.046 120.400 0.008 0.000 2.507 317 K HA 0.647 4.968 4.320 0.002 0.000 0.284 317 K C -0.296 176.307 176.600 0.005 0.000 1.038 317 K CA -0.796 55.495 56.287 0.007 0.000 0.903 317 K CB 1.181 33.684 32.500 0.006 0.000 1.531 317 K HN 0.113 nan 8.250 nan 0.000 0.430 318 G N -0.064 108.739 108.800 0.004 0.000 2.549 318 G HA2 0.017 3.978 3.960 0.002 0.000 0.404 318 G HA3 0.017 3.978 3.960 0.002 0.000 0.404 318 G C -1.313 173.588 174.900 0.001 0.000 1.292 318 G CA -0.519 44.582 45.100 0.003 0.000 0.935 318 G HN 0.439 nan 8.290 nan 0.000 0.512 319 I N 1.702 122.272 120.570 -0.000 0.000 2.315 319 I HA 0.530 4.701 4.170 0.002 0.000 0.291 319 I C 1.524 177.639 176.117 -0.003 0.000 1.006 319 I CA 0.308 61.607 61.300 -0.003 0.000 1.265 319 I CB 0.382 38.380 38.000 -0.005 0.000 1.387 319 I HN 1.005 nan 8.210 nan 0.000 0.475 320 A N 6.546 129.363 122.820 -0.004 0.000 1.903 320 A HA 0.195 4.516 4.320 0.002 0.000 0.213 320 A C 0.800 178.379 177.584 -0.009 0.000 1.185 320 A CA 0.835 52.870 52.037 -0.004 0.000 0.628 320 A CB 0.263 19.261 19.000 -0.003 0.000 0.830 320 A HN 0.451 nan 8.150 nan 0.000 0.446 321 V N 0.846 120.751 119.914 -0.014 0.000 2.686 321 V HA 0.276 4.398 4.120 0.002 0.000 0.306 321 V C -1.476 174.607 176.094 -0.019 0.000 1.065 321 V CA -0.991 61.297 62.300 -0.019 0.000 0.894 321 V CB 1.872 33.678 31.823 -0.029 0.000 1.004 321 V HN 0.381 nan 8.190 nan 0.000 0.424 322 D N 3.445 123.835 120.400 -0.017 0.000 2.352 322 D HA 0.212 4.853 4.640 0.002 0.000 0.245 322 D C -0.165 176.120 176.300 -0.024 0.000 1.224 322 D CA 0.057 54.046 54.000 -0.018 0.000 0.879 322 D CB 1.619 42.410 40.800 -0.015 0.000 1.057 322 D HN 0.276 nan 8.370 nan 0.000 0.491 323 V N 5.160 125.056 119.914 -0.030 0.000 2.485 323 V HA 0.003 4.124 4.120 0.002 0.000 0.287 323 V C 1.534 177.600 176.094 -0.047 0.000 1.022 323 V CA 0.393 62.669 62.300 -0.039 0.000 1.067 323 V CB 1.029 32.823 31.823 -0.048 0.000 0.967 323 V HN 0.556 nan 8.190 nan 0.000 0.479 324 E N 2.894 123.066 120.200 -0.048 0.000 2.340 324 E HA 0.116 4.467 4.350 0.002 0.000 0.198 324 E C 0.401 176.940 176.600 -0.100 0.000 0.961 324 E CA 0.124 56.491 56.400 -0.055 0.000 0.905 324 E CB 0.642 30.324 29.700 -0.029 0.000 0.884 324 E HN 0.487 nan 8.360 nan 0.000 0.491 325 K N 0.684 120.998 120.400 -0.144 0.000 2.571 325 K HA 0.216 4.537 4.320 0.002 0.000 0.252 325 K C -1.754 174.593 176.600 -0.422 0.000 0.956 325 K CA -0.365 55.736 56.287 -0.310 0.000 0.822 325 K CB 1.717 33.989 32.500 -0.379 0.000 1.286 325 K HN -0.200 nan 8.250 nan 0.000 0.439 326 V N 6.557 126.214 119.914 -0.427 0.000 2.394 326 V HA 0.421 4.542 4.120 0.002 0.000 0.282 326 V C 0.233 176.039 176.094 -0.480 0.000 1.031 326 V CA -0.271 61.828 62.300 -0.335 0.000 0.881 326 V CB 0.921 32.620 31.823 -0.205 0.000 0.982 326 V HN 0.802 nan 8.190 nan 0.000 0.451 327 F N 1.893 121.804 119.950 -0.065 0.000 2.500 327 F HA 0.311 4.840 4.527 0.002 0.000 0.285 327 F C 1.251 176.964 175.800 -0.145 0.000 1.088 327 F CA 0.004 57.987 58.000 -0.028 0.000 1.432 327 F CB 0.299 39.307 39.000 0.014 0.000 1.131 327 F HN 0.340 nan 8.300 nan 0.000 0.582 328 M N 2.952 122.478 119.600 -0.124 0.000 2.246 328 M HA 0.210 4.692 4.480 0.002 0.000 0.350 328 M C -2.456 173.565 176.300 -0.464 0.000 1.406 328 M CA -1.714 53.297 55.300 -0.482 0.000 1.089 328 M CB 0.623 33.058 32.600 -0.275 0.000 1.782 328 M HN -0.263 nan 8.290 nan 0.000 0.457 329 P HA 0.128 nan 4.420 nan 0.000 0.272 329 P C -0.348 176.775 177.300 -0.295 0.000 1.223 329 P CA -0.085 62.752 63.100 -0.437 0.000 0.784 329 P CB 0.529 31.950 31.700 -0.464 0.000 0.923 330 R N 1.607 121.993 120.500 -0.190 0.000 2.152 330 R HA -0.138 4.203 4.340 0.002 0.000 0.232 330 R C 1.403 177.756 176.300 0.088 0.000 1.117 330 R CA 1.653 57.657 56.100 -0.161 0.000 0.981 330 R CB -0.515 29.590 30.300 -0.326 0.000 0.870 330 R HN 0.648 nan 8.270 nan 0.000 0.451 331 D N -0.412 120.072 120.400 0.140 0.000 2.312 331 D HA -0.144 4.498 4.640 0.002 0.000 0.211 331 D C -0.010 176.518 176.300 0.379 0.000 0.964 331 D CA 0.413 54.564 54.000 0.251 0.000 0.877 331 D CB -0.158 40.804 40.800 0.270 0.000 0.924 331 D HN 0.015 nan 8.370 nan 0.000 0.515 332 W N 0.611 121.983 121.300 0.121 0.000 2.311 332 W HA 0.381 5.042 4.660 0.002 0.000 0.310 332 W C -0.051 176.503 176.519 0.057 0.000 1.274 332 W CA -1.208 56.198 57.345 0.101 0.000 1.215 332 W CB -0.925 28.696 29.460 0.269 0.000 1.227 332 W HN -0.079 nan 8.180 nan 0.000 0.523 333 Y N 1.084 121.347 120.300 -0.061 0.000 2.978 333 Y HA -0.240 4.311 4.550 0.002 0.000 0.142 333 Y C -1.673 173.984 175.900 -0.405 0.000 1.837 333 Y CA -0.824 56.998 58.100 -0.463 0.000 0.947 333 Y CB -1.819 36.551 38.460 -0.150 0.000 1.519 333 Y HN 0.168 nan 8.280 nan 0.000 0.359 334 P HA 0.212 nan 4.420 nan 0.000 0.273 334 P C -0.140 176.979 177.300 -0.301 0.000 1.250 334 P CA 0.275 63.245 63.100 -0.216 0.000 0.793 334 P CB 1.397 33.005 31.700 -0.154 0.000 1.011 335 K N -1.296 118.943 120.400 -0.268 0.000 5.248 335 K HA -0.206 4.115 4.320 0.002 0.000 0.573 335 K C -1.068 175.222 176.600 -0.516 0.000 2.577 335 K CA -0.307 55.794 56.287 -0.310 0.000 2.028 335 K CB -1.398 31.008 32.500 -0.156 0.000 2.551 335 K HN 0.255 nan 8.250 nan 0.000 0.155 336 L N 0.000 120.977 121.223 -0.410 0.000 2.949 336 L HA 0.000 4.341 4.340 0.002 0.000 0.249 336 L CA 0.000 54.640 54.840 -0.333 0.000 0.813 336 L CB 0.000 41.964 42.059 -0.159 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502