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 2op9_1_A DATA FIRST_RESID 0 DATA SEQUENCE ASGFRKMAFP SGKVEGCMVQ VTCGTTTLNG LWLDDTVYCP RHVICTAEDM DATA SEQUENCE LNPNYEDLLI RKSNHSFLVQ AGNVQLRVIG HSMQNCLLRL KVDTSNPKTP DATA SEQUENCE KYKFVRIQPG QTFSVLACYN GSPSGVYQCA MRPNHTIKGS FLNGSCGSVG DATA SEQUENCE FNIDYDCVSF CYMHHMELPT GVHAGTDLEG KFYGPFVDRQ TAQAAGTDTT DATA SEQUENCE ITLNVLAWLY AAVINGDRWF LNRFTTTLND FNLVAMKYNY EPLTQDHVDI DATA SEQUENCE LGPLSAQTGI AVLDMCAALK ELLQNGMNGR TILGSTILED EFTPFDVVRQ DATA SEQUENCE CS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.585 177.584 0.001 0.000 1.274 0 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 0 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 1 S N 0.655 116.359 115.700 0.008 0.000 2.595 1 S HA 0.986 5.457 4.470 0.001 0.000 0.270 1 S C 0.058 174.675 174.600 0.028 0.000 1.145 1 S CA 0.214 58.423 58.200 0.015 0.000 0.825 1 S CB 0.752 63.958 63.200 0.010 0.000 1.107 1 S HN 3.076 nan 8.310 nan 0.000 0.461 2 G N -0.080 108.748 108.800 0.047 0.000 2.690 2 G HA2 0.311 4.272 3.960 0.001 0.000 0.686 2 G HA3 0.311 4.272 3.960 0.001 0.000 0.686 2 G C -1.302 173.684 174.900 0.142 0.000 1.277 2 G CA -0.442 44.699 45.100 0.068 0.000 0.799 2 G HN 1.724 nan 8.290 nan 0.000 0.613 3 F N 1.883 121.806 119.950 -0.045 0.000 2.607 3 F HA 0.750 5.278 4.527 0.001 0.000 0.322 3 F C -0.046 175.755 175.800 0.001 0.000 1.176 3 F CA -0.917 57.039 58.000 -0.074 0.000 0.977 3 F CB 1.577 40.478 39.000 -0.166 0.000 1.242 3 F HN 0.603 nan 8.300 nan 0.000 0.465 4 R N 3.479 123.764 120.500 -0.359 0.000 2.807 4 R HA 0.324 4.665 4.340 0.001 0.000 0.276 4 R C -0.954 175.338 176.300 -0.014 0.000 0.979 4 R CA -1.217 54.823 56.100 -0.101 0.000 0.928 4 R CB 2.322 32.573 30.300 -0.082 0.000 1.191 4 R HN 0.626 nan 8.270 nan 0.000 0.471 5 K N 2.565 123.071 120.400 0.177 0.000 2.294 5 K HA 0.123 4.443 4.320 0.001 0.000 0.288 5 K C -0.213 176.351 176.600 -0.060 0.000 1.072 5 K CA 0.220 56.558 56.287 0.086 0.000 0.960 5 K CB 0.283 32.745 32.500 -0.063 0.000 1.043 5 K HN 0.397 nan 8.250 nan 0.000 0.455 6 M N 3.375 122.913 119.600 -0.103 0.000 2.363 6 M HA 0.408 4.888 4.480 0.001 0.000 0.343 6 M C -0.864 175.291 176.300 -0.241 0.000 1.165 6 M CA -0.336 54.865 55.300 -0.164 0.000 1.046 6 M CB 1.531 34.012 32.600 -0.200 0.000 1.648 6 M HN 0.636 nan 8.290 nan 0.000 0.452 7 A N 3.276 125.970 122.820 -0.210 0.000 2.281 7 A HA 0.744 5.064 4.320 0.001 0.000 0.329 7 A C -1.044 176.387 177.584 -0.254 0.000 1.122 7 A CA -0.634 51.259 52.037 -0.239 0.000 0.850 7 A CB 0.514 19.437 19.000 -0.129 0.000 1.207 7 A HN 0.751 nan 8.150 nan 0.000 0.495 8 F N 0.672 120.571 119.950 -0.084 0.000 2.506 8 F HA 0.340 4.868 4.527 0.001 0.000 0.351 8 F C -1.667 174.206 175.800 0.121 0.000 1.136 8 F CA -1.180 56.838 58.000 0.031 0.000 1.298 8 F CB 0.042 39.090 39.000 0.080 0.000 1.145 8 F HN 0.279 nan 8.300 nan 0.000 0.593 9 P HA 0.024 nan 4.420 nan 0.000 0.265 9 P C 0.087 177.558 177.300 0.285 0.000 1.193 9 P CA 0.174 63.410 63.100 0.227 0.000 0.765 9 P CB 0.596 32.394 31.700 0.162 0.000 0.823 10 S N 0.992 116.827 115.700 0.225 0.000 2.575 10 S HA 0.070 4.540 4.470 0.001 0.000 0.215 10 S C 2.004 176.620 174.600 0.027 0.000 0.966 10 S CA 0.349 58.663 58.200 0.191 0.000 0.911 10 S CB -0.704 62.628 63.200 0.220 0.000 0.780 10 S HN 0.484 nan 8.310 nan 0.000 0.514 11 G N 2.638 111.463 108.800 0.042 0.000 2.442 11 G HA2 -0.196 3.764 3.960 0.001 0.000 0.219 11 G HA3 -0.196 3.764 3.960 0.001 0.000 0.219 11 G C 1.476 176.361 174.900 -0.024 0.000 1.141 11 G CA 0.688 45.797 45.100 0.016 0.000 0.763 11 G HN 0.567 nan 8.290 nan 0.000 0.554 12 K N -0.217 120.151 120.400 -0.054 0.000 2.211 12 K HA 0.050 4.371 4.320 0.001 0.000 0.203 12 K C 2.384 178.917 176.600 -0.111 0.000 1.050 12 K CA 0.753 56.993 56.287 -0.078 0.000 0.945 12 K CB 0.045 32.494 32.500 -0.085 0.000 0.732 12 K HN 0.284 nan 8.250 nan 0.000 0.451 13 V N 1.035 120.826 119.914 -0.206 0.000 2.599 13 V HA -0.104 4.016 4.120 0.001 0.000 0.245 13 V C 1.760 177.815 176.094 -0.065 0.000 1.046 13 V CA 1.162 63.352 62.300 -0.184 0.000 1.065 13 V CB -0.214 31.289 31.823 -0.533 0.000 0.703 13 V HN 0.244 nan 8.190 nan 0.000 0.464 14 E N 1.117 121.290 120.200 -0.045 0.000 2.097 14 E HA -0.215 4.135 4.350 0.001 0.000 0.196 14 E C 2.178 178.791 176.600 0.022 0.000 1.000 14 E CA 1.480 57.885 56.400 0.010 0.000 0.804 14 E CB -0.454 29.261 29.700 0.025 0.000 0.740 14 E HN 0.626 nan 8.360 nan 0.000 0.454 15 G N -0.309 108.492 108.800 0.003 0.000 2.708 15 G HA2 -0.180 3.780 3.960 0.001 0.000 0.210 15 G HA3 -0.180 3.780 3.960 0.001 0.000 0.210 15 G C 1.117 176.013 174.900 -0.006 0.000 1.141 15 G CA 0.447 45.547 45.100 0.001 0.000 0.788 15 G HN 0.287 nan 8.290 nan 0.000 0.531 16 C N 0.270 119.576 119.300 0.010 0.000 3.038 16 C HA 0.437 4.897 4.460 0.001 0.000 0.279 16 C C 0.602 175.658 174.990 0.110 0.000 1.276 16 C CA -0.813 58.219 59.018 0.025 0.000 1.697 16 C CB -0.635 27.085 27.740 -0.034 0.000 2.032 16 C HN 0.246 nan 8.230 nan 0.000 0.636 17 M N 2.312 121.969 119.600 0.095 0.000 2.185 17 M HA 0.466 4.947 4.480 0.001 0.000 0.357 17 M C -0.026 176.342 176.300 0.114 0.000 1.260 17 M CA 0.233 55.582 55.300 0.082 0.000 1.124 17 M CB 0.550 33.183 32.600 0.055 0.000 1.600 17 M HN 0.220 nan 8.290 nan 0.000 0.467 18 V N 1.192 121.149 119.914 0.072 0.000 3.156 18 V HA 0.675 4.795 4.120 0.001 0.000 0.310 18 V C -0.983 175.102 176.094 -0.015 0.000 1.234 18 V CA -1.052 61.261 62.300 0.022 0.000 1.065 18 V CB 2.062 33.857 31.823 -0.046 0.000 1.088 18 V HN 0.847 nan 8.190 nan 0.000 0.451 19 Q N 0.300 120.079 119.800 -0.034 0.000 2.282 19 Q HA 0.766 5.106 4.340 0.001 0.000 0.260 19 Q C -1.726 174.244 176.000 -0.050 0.000 0.964 19 Q CA -0.642 55.144 55.803 -0.028 0.000 0.880 19 Q CB 2.128 30.860 28.738 -0.010 0.000 1.286 19 Q HN 0.794 nan 8.270 nan 0.000 0.445 20 V N 2.875 122.764 119.914 -0.041 0.000 2.588 20 V HA 0.525 4.646 4.120 0.001 0.000 0.304 20 V C -0.648 175.447 176.094 0.002 0.000 1.042 20 V CA -0.613 61.670 62.300 -0.029 0.000 0.877 20 V CB 2.093 33.886 31.823 -0.051 0.000 0.996 20 V HN 0.867 nan 8.190 nan 0.000 0.425 21 T N 3.119 117.689 114.554 0.027 0.000 2.861 21 T HA 0.490 4.841 4.350 0.001 0.000 0.287 21 T C -1.013 173.701 174.700 0.023 0.000 1.003 21 T CA -0.382 61.730 62.100 0.020 0.000 0.977 21 T CB 1.470 70.340 68.868 0.004 0.000 0.996 21 T HN 0.804 nan 8.240 nan 0.000 0.448 22 C N 3.355 122.650 119.300 -0.008 0.000 2.505 22 C HA 0.753 5.214 4.460 0.001 0.000 0.342 22 C C 1.262 176.207 174.990 -0.076 0.000 1.121 22 C CA 0.931 59.891 59.018 -0.096 0.000 1.306 22 C CB -0.613 27.064 27.740 -0.105 0.000 1.897 22 C HN 1.291 nan 8.230 nan 0.000 0.446 23 G N 5.176 113.921 108.800 -0.093 0.000 2.596 23 G HA2 -0.292 3.668 3.960 0.001 0.000 0.304 23 G HA3 -0.292 3.668 3.960 0.001 0.000 0.304 23 G C 0.802 175.684 174.900 -0.030 0.000 1.189 23 G CA 1.271 46.336 45.100 -0.059 0.000 0.986 23 G HN 1.904 nan 8.290 nan 0.000 0.548 24 T N -1.959 112.586 114.554 -0.015 0.000 3.176 24 T HA 0.545 4.895 4.350 0.001 0.000 0.263 24 T C 0.454 175.163 174.700 0.014 0.000 1.021 24 T CA 1.111 63.211 62.100 0.000 0.000 0.905 24 T CB 0.211 69.081 68.868 0.003 0.000 1.057 24 T HN 0.768 nan 8.240 nan 0.000 0.558 25 T N 2.495 117.057 114.554 0.014 0.000 2.779 25 T HA 0.560 4.910 4.350 0.001 0.000 0.280 25 T C -0.533 174.180 174.700 0.022 0.000 0.987 25 T CA -0.400 61.718 62.100 0.030 0.000 0.966 25 T CB 1.632 70.527 68.868 0.044 0.000 0.933 25 T HN 0.211 nan 8.240 nan 0.000 0.442 26 T N 4.713 119.284 114.554 0.030 0.000 2.841 26 T HA 0.730 5.080 4.350 0.001 0.000 0.283 26 T C -0.727 173.986 174.700 0.021 0.000 1.000 26 T CA -0.723 61.391 62.100 0.022 0.000 0.977 26 T CB 1.004 69.890 68.868 0.030 0.000 0.979 26 T HN 0.490 nan 8.240 nan 0.000 0.446 27 L N 0.526 121.743 121.223 -0.010 0.000 2.656 27 L HA 0.735 5.076 4.340 0.001 0.000 0.252 27 L C -0.924 175.916 176.870 -0.049 0.000 1.129 27 L CA -1.146 53.675 54.840 -0.031 0.000 0.962 27 L CB 0.495 42.504 42.059 -0.083 0.000 1.565 27 L HN 0.320 nan 8.230 nan 0.000 0.389 28 N N -0.353 118.302 118.700 -0.074 0.000 2.487 28 N HA 0.710 5.450 4.740 0.001 0.000 0.292 28 N C -0.555 174.899 175.510 -0.093 0.000 1.108 28 N CA 0.067 53.077 53.050 -0.067 0.000 0.956 28 N CB 1.916 40.367 38.487 -0.061 0.000 1.176 28 N HN 1.004 nan 8.380 nan 0.000 0.484 29 G N -0.016 108.742 108.800 -0.069 0.000 2.569 29 G HA2 0.554 4.515 3.960 0.001 0.000 0.300 29 G HA3 0.554 4.515 3.960 0.001 0.000 0.300 29 G C -1.506 173.376 174.900 -0.030 0.000 1.269 29 G CA -0.397 44.660 45.100 -0.071 0.000 0.959 29 G HN 0.362 nan 8.290 nan 0.000 0.478 30 L N 0.790 122.003 121.223 -0.017 0.000 2.298 30 L HA 0.691 5.032 4.340 0.001 0.000 0.284 30 L C -1.435 175.519 176.870 0.140 0.000 1.013 30 L CA -1.030 53.795 54.840 -0.025 0.000 0.824 30 L CB 1.264 43.184 42.059 -0.231 0.000 1.221 30 L HN 0.566 nan 8.230 nan 0.000 0.418 31 W N 8.010 129.262 121.300 -0.081 0.000 2.278 31 W HA 0.614 5.274 4.660 0.001 0.000 0.317 31 W C -1.921 174.567 176.519 -0.052 0.000 1.030 31 W CA -1.389 55.927 57.345 -0.049 0.000 1.334 31 W CB 0.673 30.105 29.460 -0.047 0.000 1.215 31 W HN 0.354 nan 8.180 nan 0.000 0.405 32 L N 8.325 129.594 121.223 0.076 0.000 2.349 32 L HA 0.307 4.647 4.340 0.001 0.000 0.278 32 L C 0.472 177.334 176.870 -0.012 0.000 0.996 32 L CA -0.772 54.005 54.840 -0.106 0.000 0.825 32 L CB 1.694 43.629 42.059 -0.208 0.000 1.243 32 L HN 0.439 nan 8.230 nan 0.000 0.412 33 D N 1.861 122.191 120.400 -0.117 0.000 3.845 33 D HA -0.281 4.359 4.640 0.001 0.000 0.144 33 D C 0.395 176.732 176.300 0.062 0.000 0.889 33 D CA 2.071 56.053 54.000 -0.031 0.000 1.096 33 D CB -0.321 40.521 40.800 0.070 0.000 0.515 33 D HN 0.928 nan 8.370 nan 0.000 0.525 34 D N 0.539 121.025 120.400 0.144 0.000 2.501 34 D HA 0.151 4.792 4.640 0.001 0.000 0.226 34 D C -0.341 176.055 176.300 0.160 0.000 1.198 34 D CA 0.108 54.236 54.000 0.214 0.000 0.830 34 D CB 0.062 40.935 40.800 0.120 0.000 1.014 34 D HN 0.160 nan 8.370 nan 0.000 0.496 35 T N -0.059 114.589 114.554 0.157 0.000 2.841 35 T HA 0.488 4.838 4.350 0.001 0.000 0.283 35 T C -0.418 174.275 174.700 -0.012 0.000 1.000 35 T CA -0.606 61.467 62.100 -0.046 0.000 0.977 35 T CB 2.591 71.336 68.868 -0.205 0.000 0.979 35 T HN -0.144 nan 8.240 nan 0.000 0.446 36 V N 3.576 123.371 119.914 -0.198 0.000 2.417 36 V HA 0.437 4.558 4.120 0.001 0.000 0.291 36 V C -1.197 174.695 176.094 -0.336 0.000 1.024 36 V CA -0.887 61.322 62.300 -0.152 0.000 0.861 36 V CB 0.756 32.467 31.823 -0.186 0.000 0.985 36 V HN 0.817 nan 8.190 nan 0.000 0.436 37 Y N 3.831 124.059 120.300 -0.120 0.000 2.330 37 Y HA 0.682 5.232 4.550 0.001 0.000 0.336 37 Y C 0.461 176.237 175.900 -0.207 0.000 1.036 37 Y CA -0.532 57.466 58.100 -0.170 0.000 1.125 37 Y CB 1.752 40.089 38.460 -0.206 0.000 1.194 37 Y HN 0.876 nan 8.280 nan 0.000 0.469 38 C N 1.812 121.052 119.300 -0.100 0.000 3.311 38 C HA 0.673 5.134 4.460 0.001 0.000 0.325 38 C C -3.094 171.746 174.990 -0.250 0.000 1.352 38 C CA -2.768 56.137 59.018 -0.188 0.000 1.308 38 C CB 1.740 29.366 27.740 -0.189 0.000 1.619 38 C HN 0.507 nan 8.230 nan 0.000 0.469 39 P HA 0.246 nan 4.420 nan 0.000 0.268 39 P C 0.683 177.774 177.300 -0.348 0.000 1.205 39 P CA 0.002 62.793 63.100 -0.514 0.000 0.771 39 P CB 0.468 31.560 31.700 -1.014 0.000 0.858 40 R N 3.698 124.091 120.500 -0.178 0.000 2.189 40 R HA -0.135 4.205 4.340 0.001 0.000 0.223 40 R C 1.603 177.936 176.300 0.056 0.000 1.092 40 R CA 1.194 57.234 56.100 -0.100 0.000 0.989 40 R CB -0.958 29.228 30.300 -0.190 0.000 0.876 40 R HN 0.616 nan 8.270 nan 0.000 0.457 41 H N 0.195 119.333 119.070 0.114 0.000 2.563 41 H HA 0.048 4.604 4.556 0.001 0.000 0.272 41 H C 1.628 177.040 175.328 0.141 0.000 1.005 41 H CA 0.652 56.854 56.048 0.257 0.000 1.171 41 H CB -0.039 29.870 29.762 0.245 0.000 1.351 41 H HN 0.128 nan 8.280 nan 0.000 0.602 42 V N 2.641 122.476 119.914 -0.132 0.000 2.546 42 V HA -0.240 3.881 4.120 0.001 0.000 0.254 42 V C 2.409 178.550 176.094 0.078 0.000 1.076 42 V CA 1.821 64.103 62.300 -0.031 0.000 1.087 42 V CB -0.648 31.146 31.823 -0.048 0.000 0.674 42 V HN 0.663 nan 8.190 nan 0.000 0.470 43 I N -2.429 118.224 120.570 0.139 0.000 3.428 43 I HA 0.121 4.291 4.170 0.001 0.000 0.286 43 I C 0.812 176.971 176.117 0.070 0.000 1.287 43 I CA -0.126 61.237 61.300 0.106 0.000 1.396 43 I CB -0.813 37.279 38.000 0.153 0.000 1.062 43 I HN 0.175 nan 8.210 nan 0.000 0.471 44 C N 2.072 121.440 119.300 0.113 0.000 2.388 44 C HA 0.413 4.873 4.460 0.001 0.000 0.362 44 C C 1.123 176.136 174.990 0.037 0.000 1.266 44 C CA -0.124 58.931 59.018 0.060 0.000 2.028 44 C CB 0.738 28.541 27.740 0.105 0.000 2.440 44 C HN 0.386 nan 8.230 nan 0.000 0.547 45 T N 1.959 116.513 114.554 -0.001 0.000 2.813 45 T HA 0.277 4.628 4.350 0.001 0.000 0.297 45 T C 1.239 175.940 174.700 0.002 0.000 1.036 45 T CA 0.313 62.411 62.100 -0.002 0.000 1.044 45 T CB 0.973 69.830 68.868 -0.018 0.000 0.993 45 T HN 0.856 nan 8.240 nan 0.000 0.535 46 A N 1.565 124.388 122.820 0.005 0.000 1.933 46 A HA 0.018 4.339 4.320 0.001 0.000 0.218 46 A C 2.486 180.065 177.584 -0.008 0.000 1.175 46 A CA 1.985 54.024 52.037 0.004 0.000 0.628 46 A CB -1.369 17.635 19.000 0.008 0.000 0.814 46 A HN 0.982 nan 8.150 nan 0.000 0.444 47 E N 0.392 120.585 120.200 -0.013 0.000 2.097 47 E HA -0.295 4.055 4.350 0.001 0.000 0.196 47 E C 1.589 178.168 176.600 -0.034 0.000 1.000 47 E CA 1.716 58.103 56.400 -0.021 0.000 0.804 47 E CB -0.982 28.705 29.700 -0.021 0.000 0.740 47 E HN 0.662 nan 8.360 nan 0.000 0.454 48 D N -0.573 119.801 120.400 -0.044 0.000 2.218 48 D HA -0.079 4.561 4.640 0.001 0.000 0.204 48 D C 1.842 178.088 176.300 -0.091 0.000 0.976 48 D CA 0.994 54.946 54.000 -0.080 0.000 0.853 48 D CB 0.006 40.748 40.800 -0.097 0.000 0.939 48 D HN 0.313 nan 8.370 nan 0.000 0.481 49 M N -0.128 119.443 119.600 -0.048 0.000 2.394 49 M HA 0.074 4.555 4.480 0.001 0.000 0.266 49 M C 2.079 178.366 176.300 -0.023 0.000 1.098 49 M CA 0.296 55.578 55.300 -0.030 0.000 1.149 49 M CB -0.834 31.764 32.600 -0.005 0.000 1.369 49 M HN 0.098 nan 8.290 nan 0.000 0.450 50 L N -0.122 121.087 121.223 -0.023 0.000 6.412 50 L HA -0.348 3.992 4.340 0.001 0.000 0.053 50 L C 0.479 177.330 176.870 -0.032 0.000 2.199 50 L CA 2.186 57.008 54.840 -0.030 0.000 1.611 50 L CB -1.810 40.223 42.059 -0.044 0.000 2.801 50 L HN 0.630 nan 8.230 nan 0.000 1.044 51 N N 1.476 120.147 118.700 -0.048 0.000 2.726 51 N HA 0.528 5.268 4.740 0.001 0.000 0.253 51 N C -2.950 172.510 175.510 -0.084 0.000 1.530 51 N CA -0.529 52.494 53.050 -0.045 0.000 0.772 51 N CB 1.014 39.483 38.487 -0.030 0.000 1.220 51 N HN 0.928 nan 8.380 nan 0.000 0.508 52 P HA 0.080 nan 4.420 nan 0.000 0.276 52 P C -1.172 175.974 177.300 -0.256 0.000 1.230 52 P CA -0.163 62.746 63.100 -0.319 0.000 0.776 52 P CB 0.826 32.110 31.700 -0.693 0.000 0.888 53 N N 2.534 121.113 118.700 -0.201 0.000 2.527 53 N HA 0.083 4.824 4.740 0.001 0.000 0.236 53 N C 0.378 175.843 175.510 -0.076 0.000 0.999 53 N CA -0.291 52.713 53.050 -0.077 0.000 0.935 53 N CB 0.336 38.808 38.487 -0.026 0.000 1.132 53 N HN 0.266 nan 8.380 nan 0.000 0.511 54 Y N 1.870 122.192 120.300 0.037 0.000 2.293 54 Y HA -0.134 4.416 4.550 0.001 0.000 0.291 54 Y C 2.324 178.251 175.900 0.045 0.000 1.137 54 Y CA 1.042 59.170 58.100 0.047 0.000 1.202 54 Y CB 0.180 38.676 38.460 0.060 0.000 0.990 54 Y HN 0.625 nan 8.280 nan 0.000 0.537 55 E N 0.563 120.869 120.200 0.176 0.000 2.058 55 E HA -0.273 4.078 4.350 0.001 0.000 0.194 55 E C 1.548 178.195 176.600 0.079 0.000 0.997 55 E CA 1.870 58.337 56.400 0.113 0.000 0.801 55 E CB -0.160 29.588 29.700 0.081 0.000 0.746 55 E HN 0.425 nan 8.360 nan 0.000 0.450 56 D N -0.328 120.101 120.400 0.049 0.000 2.097 56 D HA -0.144 4.497 4.640 0.001 0.000 0.195 56 D C 1.994 178.303 176.300 0.015 0.000 0.989 56 D CA 1.313 55.326 54.000 0.021 0.000 0.827 56 D CB -0.010 40.788 40.800 -0.002 0.000 0.966 56 D HN 0.195 nan 8.370 nan 0.000 0.456 57 L N -0.201 121.024 121.223 0.004 0.000 2.083 57 L HA -0.122 4.218 4.340 0.001 0.000 0.209 57 L C 2.245 179.138 176.870 0.039 0.000 1.083 57 L CA 0.342 55.180 54.840 -0.003 0.000 0.752 57 L CB -0.334 41.700 42.059 -0.042 0.000 0.899 57 L HN 0.174 nan 8.230 nan 0.000 0.433 58 L N 0.002 121.282 121.223 0.095 0.000 2.072 58 L HA -0.136 4.205 4.340 0.001 0.000 0.205 58 L C 2.226 179.162 176.870 0.110 0.000 1.079 58 L CA 1.455 56.372 54.840 0.127 0.000 0.752 58 L CB -0.362 41.805 42.059 0.180 0.000 0.906 58 L HN 0.119 nan 8.230 nan 0.000 0.436 59 I N -0.750 119.874 120.570 0.091 0.000 2.567 59 I HA -0.289 3.881 4.170 0.001 0.000 0.257 59 I C 2.022 178.169 176.117 0.051 0.000 1.184 59 I CA 0.977 62.327 61.300 0.083 0.000 1.451 59 I CB -0.103 37.931 38.000 0.056 0.000 1.089 59 I HN 0.291 nan 8.210 nan 0.000 0.441 60 R N 0.458 120.969 120.500 0.018 0.000 2.299 60 R HA 0.047 4.387 4.340 0.001 0.000 0.197 60 R C 0.159 176.418 176.300 -0.068 0.000 0.971 60 R CA 0.130 56.219 56.100 -0.018 0.000 1.030 60 R CB 0.021 30.306 30.300 -0.025 0.000 0.932 60 R HN 0.088 nan 8.270 nan 0.000 0.477 61 K N 1.292 121.636 120.400 -0.094 0.000 2.144 61 K HA 0.146 4.467 4.320 0.001 0.000 0.270 61 K C 0.494 176.972 176.600 -0.203 0.000 1.005 61 K CA -0.130 56.007 56.287 -0.251 0.000 0.932 61 K CB 1.529 33.822 32.500 -0.344 0.000 1.021 61 K HN 0.012 nan 8.250 nan 0.000 0.462 62 S N 0.914 116.405 115.700 -0.349 0.000 2.694 62 S HA 0.204 4.675 4.470 0.001 0.000 0.278 62 S C 1.033 175.457 174.600 -0.293 0.000 1.152 62 S CA -0.532 57.481 58.200 -0.312 0.000 1.010 62 S CB 0.593 63.489 63.200 -0.507 0.000 1.104 62 S HN 0.438 nan 8.310 nan 0.000 0.547 63 N N 1.764 120.472 118.700 0.014 0.000 2.061 63 N HA -0.202 4.539 4.740 0.001 0.000 0.193 63 N C 1.586 177.145 175.510 0.082 0.000 1.030 63 N CA 2.220 55.369 53.050 0.165 0.000 0.856 63 N CB -1.250 37.339 38.487 0.170 0.000 1.023 63 N HN 0.981 nan 8.380 nan 0.000 0.424 64 H N -0.636 118.458 119.070 0.039 0.000 2.545 64 H HA 0.206 4.763 4.556 0.001 0.000 0.282 64 H C 1.445 176.712 175.328 -0.101 0.000 1.020 64 H CA 1.166 57.205 56.048 -0.016 0.000 1.243 64 H CB -0.596 29.154 29.762 -0.020 0.000 1.377 64 H HN 0.009 nan 8.280 nan 0.000 0.581 65 S N -0.299 115.215 115.700 -0.309 0.000 2.474 65 S HA 0.030 4.500 4.470 0.001 0.000 0.235 65 S C -0.222 174.043 174.600 -0.558 0.000 0.997 65 S CA 0.287 58.211 58.200 -0.460 0.000 0.949 65 S CB -0.210 62.502 63.200 -0.814 0.000 0.766 65 S HN 0.295 nan 8.310 nan 0.000 0.517 66 F N 1.458 121.350 119.950 -0.097 0.000 2.411 66 F HA 0.453 4.981 4.527 0.001 0.000 0.352 66 F C -0.042 175.717 175.800 -0.069 0.000 1.123 66 F CA -0.987 56.956 58.000 -0.094 0.000 1.044 66 F CB 0.850 39.776 39.000 -0.125 0.000 1.135 66 F HN -0.007 nan 8.300 nan 0.000 0.461 67 L N 5.696 126.971 121.223 0.085 0.000 2.264 67 L HA 0.575 4.915 4.340 0.001 0.000 0.287 67 L C -1.208 175.662 176.870 0.001 0.000 1.039 67 L CA -0.526 54.330 54.840 0.026 0.000 0.829 67 L CB 0.752 42.812 42.059 0.002 0.000 1.211 67 L HN 0.336 nan 8.230 nan 0.000 0.427 68 V N 5.263 125.151 119.914 -0.044 0.000 2.435 68 V HA 0.441 4.562 4.120 0.001 0.000 0.290 68 V C -0.345 175.663 176.094 -0.143 0.000 1.030 68 V CA -0.558 61.673 62.300 -0.114 0.000 0.881 68 V CB 1.813 33.521 31.823 -0.192 0.000 0.983 68 V HN 0.745 nan 8.190 nan 0.000 0.445 69 Q N 2.625 122.346 119.800 -0.132 0.000 2.323 69 Q HA 0.741 5.081 4.340 0.001 0.000 0.271 69 Q C -0.744 175.188 176.000 -0.114 0.000 1.048 69 Q CA -0.607 55.128 55.803 -0.114 0.000 0.792 69 Q CB 2.623 31.328 28.738 -0.055 0.000 1.280 69 Q HN 0.884 nan 8.270 nan 0.000 0.441 70 A N 2.066 124.813 122.820 -0.121 0.000 2.256 70 A HA 0.757 5.077 4.320 0.001 0.000 0.317 70 A C 0.738 178.332 177.584 0.016 0.000 1.318 70 A CA 0.445 52.463 52.037 -0.032 0.000 0.894 70 A CB 0.008 19.003 19.000 -0.008 0.000 1.165 70 A HN 0.935 nan 8.150 nan 0.000 0.525 71 G N 2.827 111.647 108.800 0.034 0.000 2.591 71 G HA2 -0.377 3.584 3.960 0.001 0.000 0.298 71 G HA3 -0.377 3.584 3.960 0.001 0.000 0.298 71 G C 0.692 175.601 174.900 0.015 0.000 1.195 71 G CA 0.544 45.664 45.100 0.033 0.000 0.989 71 G HN 1.513 nan 8.290 nan 0.000 0.551 72 N N 0.377 119.085 118.700 0.014 0.000 2.214 72 N HA 0.226 4.966 4.740 0.001 0.000 0.214 72 N C 0.157 175.664 175.510 -0.004 0.000 1.132 72 N CA 0.596 53.649 53.050 0.005 0.000 0.856 72 N CB 0.981 39.474 38.487 0.010 0.000 1.020 72 N HN 0.539 nan 8.380 nan 0.000 0.509 73 V N 1.678 121.586 119.914 -0.010 0.000 2.364 73 V HA 0.155 4.275 4.120 0.001 0.000 0.272 73 V C 0.363 176.423 176.094 -0.057 0.000 1.036 73 V CA -0.731 61.557 62.300 -0.020 0.000 0.880 73 V CB 1.344 33.164 31.823 -0.004 0.000 0.991 73 V HN 0.294 nan 8.190 nan 0.000 0.460 74 Q N 4.036 123.803 119.800 -0.054 0.000 2.332 74 Q HA 0.319 4.659 4.340 0.001 0.000 0.263 74 Q C -1.364 174.571 176.000 -0.109 0.000 0.979 74 Q CA -0.561 55.196 55.803 -0.077 0.000 0.885 74 Q CB 0.950 29.660 28.738 -0.047 0.000 1.218 74 Q HN 0.533 nan 8.270 nan 0.000 0.405 75 L N 5.083 126.202 121.223 -0.174 0.000 2.262 75 L HA 0.349 4.690 4.340 0.001 0.000 0.288 75 L C 0.008 176.794 176.870 -0.140 0.000 1.035 75 L CA -0.007 54.703 54.840 -0.217 0.000 0.820 75 L CB 1.153 42.945 42.059 -0.445 0.000 1.204 75 L HN 0.647 nan 8.230 nan 0.000 0.424 76 R N 3.265 123.716 120.500 -0.081 0.000 2.401 76 R HA 0.343 4.683 4.340 0.001 0.000 0.299 76 R C -1.021 175.256 176.300 -0.038 0.000 1.064 76 R CA -0.511 55.567 56.100 -0.037 0.000 1.000 76 R CB 0.528 30.822 30.300 -0.010 0.000 0.973 76 R HN 0.309 nan 8.270 nan 0.000 0.438 77 V N 7.272 127.180 119.914 -0.010 0.000 2.455 77 V HA 0.061 4.182 4.120 0.001 0.000 0.273 77 V C 1.350 177.463 176.094 0.031 0.000 1.045 77 V CA -0.184 62.114 62.300 -0.003 0.000 0.976 77 V CB 0.830 32.674 31.823 0.036 0.000 0.993 77 V HN 0.891 nan 8.190 nan 0.000 0.475 78 I N 1.810 122.387 120.570 0.011 0.000 4.082 78 I HA 0.700 4.871 4.170 0.001 0.000 0.337 78 I C 0.600 176.725 176.117 0.013 0.000 1.352 78 I CA 0.051 61.363 61.300 0.020 0.000 1.097 78 I CB 0.573 38.578 38.000 0.008 0.000 1.048 78 I HN 0.623 nan 8.210 nan 0.000 0.393 79 G N 1.574 110.380 108.800 0.011 0.000 2.519 79 G HA2 0.476 4.436 3.960 0.001 0.000 0.292 79 G HA3 0.476 4.436 3.960 0.001 0.000 0.292 79 G C -1.726 173.163 174.900 -0.018 0.000 1.507 79 G CA -0.518 44.563 45.100 -0.031 0.000 0.806 79 G HN 0.485 nan 8.290 nan 0.000 0.523 80 H N -1.622 117.388 119.070 -0.100 0.000 2.996 80 H HA 0.860 5.416 4.556 0.001 0.000 0.368 80 H C -0.722 174.540 175.328 -0.111 0.000 1.185 80 H CA -0.439 55.508 56.048 -0.168 0.000 1.160 80 H CB 1.728 31.363 29.762 -0.212 0.000 1.820 80 H HN 1.228 nan 8.280 nan 0.000 0.547 81 S N 2.125 117.795 115.700 -0.050 0.000 2.615 81 S HA 0.502 4.972 4.470 0.001 0.000 0.269 81 S C -0.856 173.730 174.600 -0.023 0.000 1.161 81 S CA -1.108 57.070 58.200 -0.037 0.000 0.817 81 S CB 2.501 65.659 63.200 -0.071 0.000 1.131 81 S HN 0.777 nan 8.310 nan 0.000 0.467 82 M N 1.583 121.183 119.600 0.000 0.000 2.436 82 M HA 0.526 5.007 4.480 0.001 0.000 0.331 82 M C -1.218 175.075 176.300 -0.012 0.000 1.135 82 M CA -0.233 55.062 55.300 -0.008 0.000 0.987 82 M CB 1.808 34.421 32.600 0.022 0.000 1.687 82 M HN 0.866 nan 8.290 nan 0.000 0.445 83 Q N 4.798 124.586 119.800 -0.019 0.000 2.337 83 Q HA 0.309 4.649 4.340 0.001 0.000 0.264 83 Q C -0.611 175.371 176.000 -0.030 0.000 1.007 83 Q CA -0.501 55.297 55.803 -0.008 0.000 0.727 83 Q CB 0.847 29.600 28.738 0.024 0.000 1.256 83 Q HN 1.086 nan 8.270 nan 0.000 0.467 84 N N 1.436 120.116 118.700 -0.033 0.000 1.188 84 N HA -0.288 4.452 4.740 0.001 0.000 0.128 84 N C 0.158 175.619 175.510 -0.082 0.000 0.759 84 N CA 1.885 54.904 53.050 -0.051 0.000 0.905 84 N CB -1.171 37.278 38.487 -0.062 0.000 1.156 84 N HN 0.729 nan 8.380 nan 0.000 0.553 85 C N 1.743 120.982 119.300 -0.101 0.000 2.559 85 C HA 0.442 4.902 4.460 0.001 0.000 0.300 85 C C 0.913 175.873 174.990 -0.052 0.000 1.288 85 C CA -0.386 58.567 59.018 -0.109 0.000 1.699 85 C CB -1.781 25.906 27.740 -0.088 0.000 1.819 85 C HN 0.156 nan 8.230 nan 0.000 0.600 86 L N 0.337 121.518 121.223 -0.070 0.000 2.333 86 L HA 0.575 4.915 4.340 0.001 0.000 0.269 86 L C -0.329 176.495 176.870 -0.078 0.000 1.010 86 L CA -0.579 54.223 54.840 -0.063 0.000 0.818 86 L CB 1.377 43.415 42.059 -0.034 0.000 1.306 86 L HN 0.002 nan 8.230 nan 0.000 0.430 87 L N 1.951 123.107 121.223 -0.112 0.000 2.325 87 L HA 0.510 4.851 4.340 0.001 0.000 0.279 87 L C -0.334 176.416 176.870 -0.201 0.000 1.054 87 L CA -0.629 54.120 54.840 -0.151 0.000 0.804 87 L CB 1.529 43.460 42.059 -0.214 0.000 1.200 87 L HN 0.547 nan 8.230 nan 0.000 0.436 88 R N 3.263 123.626 120.500 -0.228 0.000 2.360 88 R HA 0.538 4.879 4.340 0.001 0.000 0.318 88 R C -1.428 174.680 176.300 -0.320 0.000 0.950 88 R CA -0.878 55.014 56.100 -0.347 0.000 0.837 88 R CB 1.521 31.648 30.300 -0.289 0.000 1.165 88 R HN 0.243 nan 8.270 nan 0.000 0.458 89 L N 3.147 124.149 121.223 -0.368 0.000 2.296 89 L HA 0.386 4.726 4.340 0.001 0.000 0.286 89 L C 0.085 176.817 176.870 -0.229 0.000 1.023 89 L CA -0.521 54.130 54.840 -0.315 0.000 0.812 89 L CB 1.307 43.137 42.059 -0.381 0.000 1.223 89 L HN 0.427 nan 8.230 nan 0.000 0.421 90 K N 2.816 123.125 120.400 -0.152 0.000 2.234 90 K HA 0.630 4.951 4.320 0.001 0.000 0.282 90 K C -0.526 176.031 176.600 -0.072 0.000 1.039 90 K CA -0.496 55.735 56.287 -0.094 0.000 0.928 90 K CB 1.052 33.513 32.500 -0.065 0.000 1.039 90 K HN 0.486 nan 8.250 nan 0.000 0.470 91 V N 0.542 120.427 119.914 -0.048 0.000 3.103 91 V HA 0.407 4.528 4.120 0.001 0.000 0.318 91 V C 0.215 176.315 176.094 0.010 0.000 1.114 91 V CA -0.579 61.688 62.300 -0.054 0.000 1.020 91 V CB 1.749 33.477 31.823 -0.159 0.000 1.085 91 V HN 0.922 nan 8.190 nan 0.000 0.446 92 D N -0.143 120.260 120.400 0.004 0.000 2.328 92 D HA 0.123 4.764 4.640 0.001 0.000 0.221 92 D C 0.417 176.757 176.300 0.067 0.000 1.072 92 D CA 0.277 54.295 54.000 0.030 0.000 0.850 92 D CB -0.160 40.650 40.800 0.016 0.000 0.922 92 D HN 0.771 nan 8.370 nan 0.000 0.516 93 T N -1.526 113.100 114.554 0.119 0.000 2.900 93 T HA 0.466 4.816 4.350 0.001 0.000 0.295 93 T C -0.621 174.297 174.700 0.363 0.000 1.044 93 T CA -0.885 61.342 62.100 0.211 0.000 0.995 93 T CB 1.983 71.001 68.868 0.250 0.000 1.072 93 T HN -0.047 nan 8.240 nan 0.000 0.473 94 S N 1.316 117.165 115.700 0.249 0.000 2.585 94 S HA 0.417 4.888 4.470 0.001 0.000 0.277 94 S C -0.124 174.444 174.600 -0.054 0.000 1.241 94 S CA -0.716 57.570 58.200 0.143 0.000 1.041 94 S CB 0.338 63.562 63.200 0.039 0.000 0.987 94 S HN 0.675 nan 8.310 nan 0.000 0.512 95 N N 3.745 122.098 118.700 -0.579 0.000 2.406 95 N HA 0.331 5.072 4.740 0.001 0.000 0.251 95 N C -1.615 173.591 175.510 -0.507 0.000 1.069 95 N CA -2.177 50.202 53.050 -1.118 0.000 0.947 95 N CB 1.336 38.651 38.487 -1.952 0.000 1.111 95 N HN 0.354 nan 8.380 nan 0.000 0.497 96 P HA -0.027 nan 4.420 nan 0.000 0.233 96 P C 0.071 177.282 177.300 -0.149 0.000 1.167 96 P CA 0.872 63.874 63.100 -0.164 0.000 0.770 96 P CB 0.363 32.009 31.700 -0.090 0.000 0.837 97 K N -0.417 119.862 120.400 -0.202 0.000 2.458 97 K HA 0.109 4.429 4.320 0.001 0.000 0.194 97 K C 0.280 176.799 176.600 -0.136 0.000 1.024 97 K CA 0.086 56.289 56.287 -0.140 0.000 1.108 97 K CB -0.255 32.173 32.500 -0.119 0.000 0.846 97 K HN 0.059 nan 8.250 nan 0.000 0.518 98 T N 4.705 119.152 114.554 -0.178 0.000 2.831 98 T HA 0.031 4.381 4.350 0.001 0.000 0.291 98 T C -1.841 172.864 174.700 0.007 0.000 0.981 98 T CA -0.789 61.252 62.100 -0.098 0.000 1.174 98 T CB 0.399 69.217 68.868 -0.084 0.000 0.929 98 T HN 0.181 nan 8.240 nan 0.000 0.532 99 P HA 0.293 nan 4.420 nan 0.000 0.279 99 P C -0.399 176.995 177.300 0.156 0.000 1.282 99 P CA -0.824 62.321 63.100 0.076 0.000 0.788 99 P CB 0.884 32.613 31.700 0.047 0.000 1.139 100 K N 0.277 120.722 120.400 0.075 0.000 2.401 100 K HA 0.211 4.531 4.320 0.001 0.000 0.278 100 K C -0.212 176.449 176.600 0.102 0.000 1.018 100 K CA 0.540 56.846 56.287 0.032 0.000 0.981 100 K CB -0.185 32.304 32.500 -0.019 0.000 0.933 100 K HN 0.531 nan 8.250 nan 0.000 0.477 101 Y N -0.451 119.826 120.300 -0.037 0.000 2.638 101 Y HA 0.509 5.059 4.550 0.001 0.000 0.335 101 Y C -1.446 174.424 175.900 -0.049 0.000 1.155 101 Y CA -1.446 56.638 58.100 -0.027 0.000 1.046 101 Y CB 1.287 39.831 38.460 0.141 0.000 1.303 101 Y HN 0.526 nan 8.280 nan 0.000 0.460 102 K N 0.799 121.291 120.400 0.154 0.000 2.495 102 K HA 0.665 4.985 4.320 0.001 0.000 0.268 102 K C -2.083 174.761 176.600 0.407 0.000 1.008 102 K CA -0.849 55.483 56.287 0.075 0.000 0.882 102 K CB 2.201 34.688 32.500 -0.023 0.000 1.443 102 K HN 0.417 nan 8.250 nan 0.000 0.447 103 F N 0.968 121.026 119.950 0.180 0.000 2.411 103 F HA 0.445 4.972 4.527 0.001 0.000 0.352 103 F C -0.258 175.585 175.800 0.072 0.000 1.123 103 F CA -1.300 56.782 58.000 0.136 0.000 1.044 103 F CB 1.800 40.838 39.000 0.064 0.000 1.135 103 F HN 0.181 nan 8.300 nan 0.000 0.461 104 V N 3.883 123.945 119.914 0.248 0.000 2.680 104 V HA 0.496 4.616 4.120 0.001 0.000 0.309 104 V C -0.214 175.959 176.094 0.133 0.000 1.052 104 V CA -1.165 61.222 62.300 0.145 0.000 0.908 104 V CB 2.409 34.291 31.823 0.098 0.000 1.001 104 V HN 0.618 nan 8.190 nan 0.000 0.431 105 R N 4.142 124.714 120.500 0.120 0.000 2.207 105 R HA 0.585 4.925 4.340 0.001 0.000 0.334 105 R C -0.236 176.197 176.300 0.222 0.000 1.013 105 R CA -0.434 55.768 56.100 0.169 0.000 0.858 105 R CB 0.635 30.975 30.300 0.068 0.000 1.094 105 R HN 0.807 nan 8.270 nan 0.000 0.457 106 I N 0.195 120.942 120.570 0.296 0.000 2.834 106 I HA 0.316 4.486 4.170 0.001 0.000 0.305 106 I C -0.241 175.998 176.117 0.203 0.000 1.008 106 I CA -0.948 60.446 61.300 0.155 0.000 1.273 106 I CB 1.141 39.156 38.000 0.025 0.000 1.432 106 I HN 0.356 nan 8.210 nan 0.000 0.557 107 Q N 2.431 122.308 119.800 0.128 0.000 2.214 107 Q HA 0.485 4.825 4.340 0.001 0.000 0.251 107 Q C -2.391 173.652 176.000 0.071 0.000 0.936 107 Q CA -1.940 53.940 55.803 0.127 0.000 0.894 107 Q CB 0.984 29.784 28.738 0.102 0.000 1.252 107 Q HN 0.443 nan 8.270 nan 0.000 0.448 108 P HA -0.015 nan 4.420 nan 0.000 0.265 108 P C 0.632 177.919 177.300 -0.022 0.000 1.187 108 P CA 1.225 64.297 63.100 -0.046 0.000 0.766 108 P CB 0.369 31.973 31.700 -0.159 0.000 0.820 109 G N 0.965 109.744 108.800 -0.036 0.000 2.241 109 G HA2 -0.232 3.728 3.960 0.001 0.000 0.244 109 G HA3 -0.232 3.728 3.960 0.001 0.000 0.244 109 G C 0.122 175.016 174.900 -0.011 0.000 0.998 109 G CA -0.294 44.783 45.100 -0.038 0.000 0.621 109 G HN 0.583 nan 8.290 nan 0.000 0.519 110 Q N 1.210 121.024 119.800 0.024 0.000 2.306 110 Q HA 0.533 4.874 4.340 0.001 0.000 0.241 110 Q C 0.553 176.603 176.000 0.084 0.000 0.948 110 Q CA 0.508 56.346 55.803 0.060 0.000 0.886 110 Q CB 1.057 29.840 28.738 0.074 0.000 1.227 110 Q HN 0.528 nan 8.270 nan 0.000 0.457 111 T N -1.176 113.427 114.554 0.081 0.000 2.945 111 T HA 0.790 5.140 4.350 0.001 0.000 0.286 111 T C -0.520 174.273 174.700 0.155 0.000 1.025 111 T CA -0.722 61.374 62.100 -0.008 0.000 1.039 111 T CB 0.749 69.567 68.868 -0.084 0.000 1.068 111 T HN 0.536 nan 8.240 nan 0.000 0.497 112 F N -2.085 117.796 119.950 -0.115 0.000 2.773 112 F HA 0.743 5.271 4.527 0.001 0.000 0.314 112 F C -0.992 174.652 175.800 -0.260 0.000 1.160 112 F CA -1.298 56.618 58.000 -0.141 0.000 0.920 112 F CB 0.891 39.807 39.000 -0.141 0.000 1.323 112 F HN 0.567 nan 8.300 nan 0.000 0.457 113 S N 0.937 116.483 115.700 -0.255 0.000 2.541 113 S HA 0.746 5.217 4.470 0.001 0.000 0.283 113 S C -0.839 173.491 174.600 -0.451 0.000 1.196 113 S CA -0.705 57.179 58.200 -0.527 0.000 1.062 113 S CB 1.754 64.517 63.200 -0.729 0.000 1.009 113 S HN 0.548 nan 8.310 nan 0.000 0.502 114 V N 3.465 123.098 119.914 -0.467 0.000 2.448 114 V HA 0.396 4.516 4.120 0.001 0.000 0.295 114 V C -0.686 175.293 176.094 -0.191 0.000 1.025 114 V CA -0.734 61.398 62.300 -0.281 0.000 0.859 114 V CB 1.531 32.971 31.823 -0.637 0.000 0.988 114 V HN 0.692 nan 8.190 nan 0.000 0.431 115 L N 5.601 126.935 121.223 0.186 0.000 2.272 115 L HA 0.725 5.065 4.340 0.001 0.000 0.284 115 L C 0.591 177.531 176.870 0.118 0.000 1.045 115 L CA -0.110 54.835 54.840 0.174 0.000 0.842 115 L CB 0.586 42.800 42.059 0.258 0.000 1.224 115 L HN 0.745 nan 8.230 nan 0.000 0.430 116 A N 4.693 127.557 122.820 0.074 0.000 2.454 116 A HA 0.520 4.841 4.320 0.001 0.000 0.260 116 A C -0.246 177.356 177.584 0.030 0.000 1.106 116 A CA -0.188 51.895 52.037 0.076 0.000 0.780 116 A CB -0.206 18.875 19.000 0.136 0.000 1.044 116 A HN 0.800 nan 8.150 nan 0.000 0.498 117 C N 1.255 120.468 119.300 -0.145 0.000 2.802 117 C HA 0.740 5.201 4.460 0.001 0.000 0.307 117 C C -1.086 173.597 174.990 -0.511 0.000 1.222 117 C CA -0.646 58.289 59.018 -0.137 0.000 1.580 117 C CB 0.895 28.614 27.740 -0.035 0.000 2.119 117 C HN 0.792 nan 8.230 nan 0.000 0.479 118 Y N 1.457 121.814 120.300 0.095 0.000 2.373 118 Y HA 0.384 4.935 4.550 0.001 0.000 0.336 118 Y C 0.695 176.631 175.900 0.060 0.000 0.979 118 Y CA -0.541 57.608 58.100 0.082 0.000 1.080 118 Y CB 0.921 39.428 38.460 0.078 0.000 1.190 118 Y HN 0.793 nan 8.280 nan 0.000 0.446 119 N N 2.218 121.007 118.700 0.148 0.000 2.735 119 N HA -0.210 4.530 4.740 0.001 0.000 0.248 119 N C 1.012 176.562 175.510 0.066 0.000 1.083 119 N CA 1.431 54.538 53.050 0.096 0.000 0.703 119 N CB -0.994 37.555 38.487 0.105 0.000 1.005 119 N HN 1.261 nan 8.380 nan 0.000 0.550 120 G N -1.115 107.714 108.800 0.047 0.000 2.162 120 G HA2 -0.315 3.646 3.960 0.001 0.000 0.260 120 G HA3 -0.315 3.646 3.960 0.001 0.000 0.260 120 G C -0.038 174.898 174.900 0.059 0.000 0.976 120 G CA 0.762 45.885 45.100 0.038 0.000 0.655 120 G HN 0.875 nan 8.290 nan 0.000 0.533 121 S N 0.967 116.716 115.700 0.082 0.000 2.456 121 S HA 0.668 5.138 4.470 0.001 0.000 0.316 121 S C -2.458 172.209 174.600 0.112 0.000 1.089 121 S CA -1.396 56.860 58.200 0.095 0.000 1.101 121 S CB 1.637 64.899 63.200 0.103 0.000 0.995 121 S HN 0.062 nan 8.310 nan 0.000 0.468 122 P HA 0.099 nan 4.420 nan 0.000 0.263 122 P C -0.009 177.371 177.300 0.134 0.000 1.195 122 P CA 0.191 63.355 63.100 0.106 0.000 0.762 122 P CB 0.991 32.744 31.700 0.089 0.000 0.799 123 S N 2.249 118.052 115.700 0.171 0.000 2.566 123 S HA 0.415 4.885 4.470 0.001 0.000 0.234 123 S C 0.658 175.348 174.600 0.151 0.000 1.075 123 S CA 0.798 59.115 58.200 0.195 0.000 0.926 123 S CB -0.105 63.299 63.200 0.340 0.000 0.811 123 S HN 0.569 nan 8.310 nan 0.000 0.518 124 G N -0.109 108.785 108.800 0.156 0.000 2.576 124 G HA2 0.537 4.497 3.960 0.001 0.000 0.290 124 G HA3 0.537 4.497 3.960 0.001 0.000 0.290 124 G C -2.134 172.848 174.900 0.137 0.000 1.442 124 G CA -0.135 45.048 45.100 0.139 0.000 0.792 124 G HN 0.508 nan 8.290 nan 0.000 0.491 125 V N 0.691 120.680 119.914 0.125 0.000 2.709 125 V HA 0.905 5.026 4.120 0.001 0.000 0.308 125 V C -1.385 174.761 176.094 0.086 0.000 1.062 125 V CA -0.785 61.554 62.300 0.066 0.000 0.901 125 V CB 1.373 33.254 31.823 0.098 0.000 1.003 125 V HN 1.272 nan 8.190 nan 0.000 0.425 126 Y N 2.907 123.156 120.300 -0.085 0.000 2.625 126 Y HA 0.818 5.369 4.550 0.001 0.000 0.338 126 Y C -0.852 174.913 175.900 -0.224 0.000 1.123 126 Y CA -1.316 56.692 58.100 -0.155 0.000 1.046 126 Y CB 1.598 39.950 38.460 -0.180 0.000 1.299 126 Y HN 0.570 nan 8.280 nan 0.000 0.464 127 Q N 1.788 121.522 119.800 -0.110 0.000 2.256 127 Q HA 0.738 5.078 4.340 0.001 0.000 0.257 127 Q C -0.871 174.959 176.000 -0.282 0.000 0.936 127 Q CA -0.337 55.298 55.803 -0.281 0.000 0.903 127 Q CB 1.427 29.993 28.738 -0.286 0.000 1.263 127 Q HN 1.021 nan 8.270 nan 0.000 0.440 128 C N 0.542 119.538 119.300 -0.506 0.000 3.318 128 C HA 1.052 5.512 4.460 0.001 0.000 0.329 128 C C -0.719 173.880 174.990 -0.652 0.000 1.449 128 C CA -0.742 57.971 59.018 -0.510 0.000 1.397 128 C CB 0.930 28.421 27.740 -0.415 0.000 1.810 128 C HN 0.954 nan 8.230 nan 0.000 0.449 129 A N 0.907 123.452 122.820 -0.458 0.000 2.355 129 A HA 0.771 5.091 4.320 0.001 0.000 0.324 129 A C -0.486 176.975 177.584 -0.206 0.000 1.117 129 A CA -0.530 51.317 52.037 -0.316 0.000 0.785 129 A CB 1.125 19.997 19.000 -0.214 0.000 1.254 129 A HN 1.331 nan 8.150 nan 0.000 0.453 130 M N 3.236 122.820 119.600 -0.026 0.000 2.194 130 M HA 0.254 4.735 4.480 0.001 0.000 0.347 130 M C 0.149 176.429 176.300 -0.034 0.000 1.439 130 M CA -0.276 55.045 55.300 0.035 0.000 1.131 130 M CB 0.204 32.834 32.600 0.050 0.000 1.733 130 M HN 0.648 nan 8.290 nan 0.000 0.467 131 R N 5.121 125.604 120.500 -0.027 0.000 2.738 131 R HA 0.157 4.497 4.340 0.001 0.000 0.268 131 R C -1.879 174.368 176.300 -0.087 0.000 1.062 131 R CA -1.917 54.154 56.100 -0.048 0.000 1.158 131 R CB -0.748 29.544 30.300 -0.014 0.000 1.046 131 R HN 0.494 nan 8.270 nan 0.000 0.493 132 P HA -0.171 nan 4.420 nan 0.000 0.217 132 P C 0.548 177.731 177.300 -0.195 0.000 1.148 132 P CA 1.524 64.546 63.100 -0.130 0.000 0.834 132 P CB 0.100 31.760 31.700 -0.067 0.000 0.783 133 N N -1.839 116.826 118.700 -0.060 0.000 2.370 133 N HA -0.088 4.653 4.740 0.001 0.000 0.198 133 N C -0.245 175.437 175.510 0.287 0.000 1.156 133 N CA 0.049 53.154 53.050 0.092 0.000 0.839 133 N CB -1.407 37.169 38.487 0.148 0.000 0.989 133 N HN 0.228 nan 8.380 nan 0.000 0.468 134 H N -2.377 116.813 119.070 0.200 0.000 3.080 134 H HA -0.167 4.389 4.556 0.001 0.000 0.254 134 H C -0.194 175.346 175.328 0.352 0.000 1.179 134 H CA 1.231 57.447 56.048 0.281 0.000 1.144 134 H CB -2.452 27.534 29.762 0.374 0.000 1.261 134 H HN 0.625 nan 8.280 nan 0.000 0.333 135 T N -1.764 112.993 114.554 0.338 0.000 2.912 135 T HA 0.683 5.033 4.350 0.001 0.000 0.280 135 T C 0.276 175.069 174.700 0.155 0.000 0.989 135 T CA -0.964 61.284 62.100 0.246 0.000 0.995 135 T CB 2.233 71.194 68.868 0.156 0.000 1.077 135 T HN 0.162 nan 8.240 nan 0.000 0.531 136 I N 0.785 121.452 120.570 0.162 0.000 2.474 136 I HA 0.350 4.521 4.170 0.001 0.000 0.294 136 I C 0.222 176.425 176.117 0.143 0.000 1.005 136 I CA -0.769 60.594 61.300 0.106 0.000 1.113 136 I CB 2.085 40.130 38.000 0.074 0.000 1.289 136 I HN 0.622 nan 8.210 nan 0.000 0.436 137 K N 4.693 125.124 120.400 0.051 0.000 2.142 137 K HA 0.425 4.746 4.320 0.001 0.000 0.250 137 K C 0.381 177.023 176.600 0.070 0.000 1.148 137 K CA -0.271 56.042 56.287 0.043 0.000 1.040 137 K CB 0.165 32.639 32.500 -0.043 0.000 1.569 137 K HN 0.857 nan 8.250 nan 0.000 0.361 138 G N 0.004 108.997 108.800 0.322 0.000 2.642 138 G HA2 0.264 4.225 3.960 0.001 0.000 0.291 138 G HA3 0.264 4.225 3.960 0.001 0.000 0.291 138 G C -0.968 173.849 174.900 -0.138 0.000 1.345 138 G CA -0.526 44.619 45.100 0.076 0.000 1.043 138 G HN 0.278 nan 8.290 nan 0.000 0.528 139 S N -0.579 114.737 115.700 -0.639 0.000 2.745 139 S HA 0.670 5.140 4.470 0.001 0.000 0.283 139 S C -1.609 172.612 174.600 -0.632 0.000 1.170 139 S CA -0.681 57.220 58.200 -0.498 0.000 1.119 139 S CB -0.254 62.586 63.200 -0.600 0.000 1.035 139 S HN 0.330 nan 8.310 nan 0.000 0.483 140 F N 4.658 124.512 119.950 -0.160 0.000 2.617 140 F HA 0.477 5.004 4.527 0.001 0.000 0.325 140 F C -0.097 175.780 175.800 0.129 0.000 1.179 140 F CA -0.824 57.115 58.000 -0.103 0.000 0.965 140 F CB 1.438 40.138 39.000 -0.501 0.000 1.232 140 F HN 0.292 nan 8.300 nan 0.000 0.461 141 L N 1.770 123.288 121.223 0.491 0.000 2.431 141 L HA 0.442 4.782 4.340 0.001 0.000 0.260 141 L C 0.096 177.241 176.870 0.458 0.000 1.098 141 L CA -1.209 53.859 54.840 0.380 0.000 0.800 141 L CB 0.540 42.709 42.059 0.183 0.000 1.210 141 L HN 0.478 nan 8.230 nan 0.000 0.465 142 N N 1.036 119.914 118.700 0.296 0.000 2.292 142 N HA 0.152 4.892 4.740 0.001 0.000 0.258 142 N C 0.840 176.562 175.510 0.354 0.000 1.261 142 N CA 1.402 54.608 53.050 0.260 0.000 0.845 142 N CB 0.436 39.020 38.487 0.162 0.000 1.064 142 N HN 0.859 nan 8.380 nan 0.000 0.471 143 G N 0.094 109.067 108.800 0.289 0.000 2.175 143 G HA2 -0.315 3.646 3.960 0.001 0.000 0.244 143 G HA3 -0.315 3.646 3.960 0.001 0.000 0.244 143 G C 0.846 175.834 174.900 0.147 0.000 0.982 143 G CA 0.585 45.845 45.100 0.268 0.000 0.641 143 G HN 0.739 nan 8.290 nan 0.000 0.527 144 S N -0.986 114.776 115.700 0.103 0.000 2.562 144 S HA 0.274 4.744 4.470 0.001 0.000 0.221 144 S C 1.310 175.923 174.600 0.022 0.000 0.975 144 S CA 0.585 58.697 58.200 -0.147 0.000 0.918 144 S CB -0.255 62.978 63.200 0.055 0.000 0.772 144 S HN 0.818 nan 8.310 nan 0.000 0.531 145 C N 2.203 121.527 119.300 0.040 0.000 2.634 145 C HA 0.532 4.993 4.460 0.001 0.000 0.417 145 C C 1.990 176.892 174.990 -0.146 0.000 1.334 145 C CA 0.719 59.685 59.018 -0.088 0.000 1.829 145 C CB -0.584 27.096 27.740 -0.099 0.000 2.665 145 C HN 0.933 nan 8.230 nan 0.000 0.614 146 G N 2.716 111.379 108.800 -0.228 0.000 2.225 146 G HA2 -0.235 3.726 3.960 0.001 0.000 0.254 146 G HA3 -0.235 3.726 3.960 0.001 0.000 0.254 146 G C 0.293 175.137 174.900 -0.092 0.000 0.988 146 G CA 0.278 45.254 45.100 -0.206 0.000 0.625 146 G HN 0.808 nan 8.290 nan 0.000 0.527 147 S N 0.021 115.718 115.700 -0.005 0.000 2.563 147 S HA 0.442 4.913 4.470 0.001 0.000 0.284 147 S C 0.666 175.373 174.600 0.178 0.000 1.331 147 S CA 0.348 58.615 58.200 0.112 0.000 1.047 147 S CB 1.647 64.994 63.200 0.244 0.000 0.859 147 S HN 1.654 nan 8.310 nan 0.000 0.514 148 V N -0.130 119.926 119.914 0.237 0.000 2.960 148 V HA 1.017 5.138 4.120 0.001 0.000 0.315 148 V C 0.283 176.683 176.094 0.509 0.000 1.087 148 V CA -0.870 61.613 62.300 0.306 0.000 0.982 148 V CB 1.591 33.537 31.823 0.205 0.000 1.039 148 V HN 0.855 nan 8.190 nan 0.000 0.437 149 G N 1.877 110.992 108.800 0.525 0.000 2.420 149 G HA2 0.857 4.818 3.960 0.001 0.000 0.331 149 G HA3 0.857 4.818 3.960 0.001 0.000 0.331 149 G C -1.242 173.908 174.900 0.417 0.000 1.168 149 G CA -0.645 44.746 45.100 0.484 0.000 0.936 149 G HN 1.586 nan 8.290 nan 0.000 0.479 150 F N -0.810 119.257 119.950 0.195 0.000 2.741 150 F HA 0.612 5.140 4.527 0.001 0.000 0.311 150 F C -1.108 174.689 175.800 -0.005 0.000 1.149 150 F CA -1.539 56.462 58.000 0.002 0.000 0.930 150 F CB 1.305 40.216 39.000 -0.149 0.000 1.312 150 F HN 0.351 nan 8.300 nan 0.000 0.450 151 N N 1.125 119.757 118.700 -0.112 0.000 2.328 151 N HA 0.699 5.440 4.740 0.001 0.000 0.299 151 N C -1.624 173.513 175.510 -0.621 0.000 1.179 151 N CA -0.599 52.153 53.050 -0.496 0.000 0.793 151 N CB 2.919 41.262 38.487 -0.240 0.000 1.366 151 N HN 0.644 nan 8.380 nan 0.000 0.493 152 I N 0.675 120.478 120.570 -1.278 0.000 2.468 152 I HA 0.164 4.335 4.170 0.001 0.000 0.285 152 I C -0.970 174.902 176.117 -0.409 0.000 1.039 152 I CA -0.621 60.295 61.300 -0.640 0.000 1.074 152 I CB 1.979 39.734 38.000 -0.408 0.000 1.228 152 I HN 0.303 nan 8.210 nan 0.000 0.436 153 D N 5.685 125.988 120.400 -0.162 0.000 2.412 153 D HA 0.419 5.059 4.640 0.001 0.000 0.224 153 D C -0.066 176.309 176.300 0.125 0.000 1.093 153 D CA 0.443 54.423 54.000 -0.033 0.000 0.850 153 D CB 0.523 41.360 40.800 0.062 0.000 1.046 153 D HN 0.365 nan 8.370 nan 0.000 0.507 154 Y N 1.535 121.866 120.300 0.051 0.000 2.850 154 Y HA -0.410 4.141 4.550 0.001 0.000 0.469 154 Y C 1.350 177.258 175.900 0.012 0.000 1.165 154 Y CA 1.342 59.467 58.100 0.041 0.000 2.638 154 Y CB -1.019 37.459 38.460 0.030 0.000 1.196 154 Y HN 0.420 nan 8.280 nan 0.000 0.625 155 D N -0.314 120.215 120.400 0.216 0.000 2.342 155 D HA 0.175 4.815 4.640 0.001 0.000 0.221 155 D C -0.504 175.819 176.300 0.039 0.000 1.101 155 D CA 0.356 54.411 54.000 0.091 0.000 0.837 155 D CB 0.048 40.890 40.800 0.069 0.000 0.938 155 D HN 0.354 nan 8.370 nan 0.000 0.508 156 C N 1.048 120.370 119.300 0.038 0.000 2.303 156 C HA 0.527 4.987 4.460 0.001 0.000 0.326 156 C C -0.034 174.909 174.990 -0.078 0.000 1.285 156 C CA -0.546 58.466 59.018 -0.011 0.000 1.675 156 C CB -0.117 27.623 27.740 -0.001 0.000 2.289 156 C HN -0.084 nan 8.230 nan 0.000 0.512 157 V N 6.732 126.576 119.914 -0.118 0.000 2.383 157 V HA 0.336 4.457 4.120 0.001 0.000 0.275 157 V C 0.418 176.343 176.094 -0.282 0.000 1.036 157 V CA 0.100 62.225 62.300 -0.291 0.000 0.889 157 V CB 1.527 33.035 31.823 -0.524 0.000 0.985 157 V HN 0.957 nan 8.190 nan 0.000 0.459 158 S N 5.655 121.212 115.700 -0.238 0.000 2.404 158 S HA 0.554 5.025 4.470 0.001 0.000 0.309 158 S C -0.434 174.108 174.600 -0.097 0.000 1.076 158 S CA -0.325 57.820 58.200 -0.093 0.000 1.095 158 S CB -0.041 63.130 63.200 -0.050 0.000 0.972 158 S HN 0.447 nan 8.310 nan 0.000 0.484 159 F N 2.072 122.138 119.950 0.193 0.000 2.438 159 F HA 0.219 4.747 4.527 0.001 0.000 0.356 159 F C 1.551 177.378 175.800 0.046 0.000 1.099 159 F CA -0.870 57.204 58.000 0.124 0.000 1.185 159 F CB 0.409 39.443 39.000 0.057 0.000 1.115 159 F HN 0.717 nan 8.300 nan 0.000 0.526 160 C N 1.578 120.972 119.300 0.155 0.000 3.580 160 C HA 0.405 4.866 4.460 0.001 0.000 0.337 160 C C -0.369 174.658 174.990 0.062 0.000 1.412 160 C CA -0.681 58.364 59.018 0.044 0.000 1.797 160 C CB -1.103 26.577 27.740 -0.100 0.000 2.470 160 C HN 0.700 nan 8.230 nan 0.000 0.691 161 Y N 1.218 121.437 120.300 -0.136 0.000 2.470 161 Y HA 0.688 5.239 4.550 0.001 0.000 0.341 161 Y C -0.991 174.901 175.900 -0.013 0.000 1.021 161 Y CA -1.094 56.947 58.100 -0.097 0.000 1.025 161 Y CB 1.562 39.811 38.460 -0.352 0.000 1.266 161 Y HN 0.261 nan 8.280 nan 0.000 0.448 162 M N 5.828 125.098 119.600 -0.550 0.000 2.259 162 M HA 0.335 4.816 4.480 0.001 0.000 0.304 162 M C -1.770 174.093 176.300 -0.729 0.000 1.019 162 M CA -0.828 54.188 55.300 -0.473 0.000 0.922 162 M CB 0.970 33.380 32.600 -0.317 0.000 1.600 162 M HN 0.928 nan 8.290 nan 0.000 0.433 163 H N 2.251 120.995 119.070 -0.543 0.000 2.722 163 H HA 0.247 4.803 4.556 0.001 0.000 0.328 163 H C -0.611 174.542 175.328 -0.290 0.000 1.067 163 H CA 1.136 56.924 56.048 -0.434 0.000 1.447 163 H CB 0.609 30.044 29.762 -0.544 0.000 1.469 163 H HN 0.779 nan 8.280 nan 0.000 0.544 164 H N 2.987 121.559 119.070 -0.831 0.000 2.521 164 H HA 0.255 4.811 4.556 0.001 0.000 0.267 164 H C 0.005 175.072 175.328 -0.435 0.000 0.963 164 H CA 0.965 56.760 56.048 -0.421 0.000 1.175 164 H CB 0.474 30.177 29.762 -0.099 0.000 1.450 164 H HN 0.650 nan 8.280 nan 0.000 0.472 165 M N -1.140 118.270 119.600 -0.317 0.000 2.644 165 M HA 0.433 4.913 4.480 0.001 0.000 0.273 165 M C -1.568 174.836 176.300 0.173 0.000 1.253 165 M CA -0.894 54.372 55.300 -0.057 0.000 0.852 165 M CB 3.185 35.794 32.600 0.014 0.000 1.708 165 M HN -0.060 nan 8.290 nan 0.000 0.471 166 E N 1.646 121.966 120.200 0.199 0.000 2.166 166 E HA 0.652 5.002 4.350 0.001 0.000 0.275 166 E C -1.685 174.933 176.600 0.030 0.000 0.941 166 E CA -0.677 55.849 56.400 0.209 0.000 0.784 166 E CB 1.701 31.567 29.700 0.276 0.000 1.115 166 E HN 0.713 nan 8.360 nan 0.000 0.399 167 L N 5.320 126.509 121.223 -0.057 0.000 2.439 167 L HA 0.275 4.616 4.340 0.001 0.000 0.259 167 L C -1.562 175.281 176.870 -0.044 0.000 1.129 167 L CA -1.920 52.873 54.840 -0.078 0.000 0.803 167 L CB 0.609 42.582 42.059 -0.142 0.000 1.161 167 L HN 0.574 nan 8.230 nan 0.000 0.462 168 P HA -0.152 nan 4.420 nan 0.000 0.218 168 P C 1.106 178.398 177.300 -0.014 0.000 1.146 168 P CA 1.201 64.297 63.100 -0.007 0.000 0.813 168 P CB -0.017 31.686 31.700 0.006 0.000 0.778 169 T N -5.607 108.932 114.554 -0.025 0.000 3.148 169 T HA 0.295 4.646 4.350 0.001 0.000 0.253 169 T C 1.554 176.219 174.700 -0.059 0.000 1.134 169 T CA 0.485 62.567 62.100 -0.030 0.000 1.051 169 T CB -0.710 68.147 68.868 -0.020 0.000 0.959 169 T HN 0.241 nan 8.240 nan 0.000 0.525 170 G N 1.011 109.757 108.800 -0.090 0.000 2.176 170 G HA2 -0.242 3.719 3.960 0.001 0.000 0.253 170 G HA3 -0.242 3.719 3.960 0.001 0.000 0.253 170 G C 0.196 174.890 174.900 -0.343 0.000 0.979 170 G CA 0.085 45.101 45.100 -0.139 0.000 0.641 170 G HN 1.268 nan 8.290 nan 0.000 0.530 171 V N -2.236 117.494 119.914 -0.308 0.000 3.295 171 V HA 0.873 4.994 4.120 0.001 0.000 0.308 171 V C 0.431 176.255 176.094 -0.450 0.000 1.068 171 V CA -1.139 60.941 62.300 -0.366 0.000 1.062 171 V CB 1.361 33.115 31.823 -0.116 0.000 1.162 171 V HN 0.327 nan 8.190 nan 0.000 0.456 172 H N 0.500 119.660 119.070 0.150 0.000 2.679 172 H HA 0.885 5.442 4.556 0.001 0.000 0.367 172 H C -0.165 175.307 175.328 0.240 0.000 1.162 172 H CA 0.106 56.311 56.048 0.263 0.000 1.181 172 H CB 1.997 32.003 29.762 0.407 0.000 1.693 172 H HN 1.144 nan 8.280 nan 0.000 0.538 173 A N 0.677 123.736 122.820 0.398 0.000 2.556 173 A HA 0.822 5.143 4.320 0.001 0.000 0.294 173 A C -0.571 177.268 177.584 0.425 0.000 1.091 173 A CA -0.184 52.069 52.037 0.360 0.000 0.704 173 A CB 2.320 21.273 19.000 -0.078 0.000 1.300 173 A HN 0.855 nan 8.150 nan 0.000 0.406 174 G N -0.465 108.531 108.800 0.327 0.000 2.616 174 G HA2 0.681 4.641 3.960 0.001 0.000 0.294 174 G HA3 0.681 4.641 3.960 0.001 0.000 0.294 174 G C -0.683 173.944 174.900 -0.455 0.000 1.489 174 G CA 0.324 45.334 45.100 -0.150 0.000 0.836 174 G HN 1.560 nan 8.290 nan 0.000 0.527 175 T N -1.479 112.626 114.554 -0.748 0.000 2.940 175 T HA 0.716 5.066 4.350 0.001 0.000 0.288 175 T C 0.023 174.526 174.700 -0.328 0.000 1.045 175 T CA -0.338 61.363 62.100 -0.665 0.000 1.018 175 T CB 1.900 70.254 68.868 -0.857 0.000 1.151 175 T HN 0.750 nan 8.240 nan 0.000 0.529 176 D N 0.456 120.593 120.400 -0.437 0.000 2.414 176 D HA 0.096 4.737 4.640 0.001 0.000 0.259 176 D C 1.033 177.126 176.300 -0.345 0.000 1.269 176 D CA -0.950 52.890 54.000 -0.266 0.000 1.028 176 D CB 0.185 40.794 40.800 -0.319 0.000 1.093 176 D HN 0.286 nan 8.370 nan 0.000 0.545 177 L N -0.444 120.515 121.223 -0.440 0.000 2.599 177 L HA 0.070 4.411 4.340 0.001 0.000 0.230 177 L C 1.255 177.761 176.870 -0.607 0.000 1.141 177 L CA 0.848 55.195 54.840 -0.822 0.000 0.877 177 L CB -1.045 39.962 42.059 -1.752 0.000 1.009 177 L HN 0.523 nan 8.230 nan 0.000 0.447 178 E N -0.416 119.613 120.200 -0.285 0.000 2.474 178 E HA 0.132 4.482 4.350 0.001 0.000 0.195 178 E C 1.281 177.801 176.600 -0.133 0.000 1.039 178 E CA 0.442 56.776 56.400 -0.111 0.000 0.881 178 E CB 0.389 30.066 29.700 -0.039 0.000 0.970 178 E HN 0.475 nan 8.360 nan 0.000 0.486 179 G N 2.268 110.939 108.800 -0.215 0.000 2.143 179 G HA2 -0.260 3.700 3.960 0.001 0.000 0.249 179 G HA3 -0.260 3.700 3.960 0.001 0.000 0.249 179 G C 0.201 174.943 174.900 -0.263 0.000 0.981 179 G CA -0.023 44.943 45.100 -0.224 0.000 0.665 179 G HN 0.037 nan 8.290 nan 0.000 0.528 180 K N 0.142 120.379 120.400 -0.271 0.000 2.276 180 K HA 0.409 4.730 4.320 0.001 0.000 0.285 180 K C 0.263 176.655 176.600 -0.346 0.000 1.062 180 K CA -0.675 55.471 56.287 -0.235 0.000 0.918 180 K CB 0.501 32.879 32.500 -0.203 0.000 1.055 180 K HN 0.112 nan 8.250 nan 0.000 0.477 181 F N 2.220 122.010 119.950 -0.267 0.000 2.602 181 F HA -0.093 4.434 4.527 0.001 0.000 0.367 181 F C 0.714 176.393 175.800 -0.203 0.000 1.126 181 F CA 0.441 58.325 58.000 -0.193 0.000 1.321 181 F CB 0.184 39.139 39.000 -0.076 0.000 1.094 181 F HN 0.381 nan 8.300 nan 0.000 0.594 182 Y N 2.423 122.846 120.300 0.204 0.000 2.436 182 Y HA 0.429 4.979 4.550 0.001 0.000 0.336 182 Y C 0.846 176.877 175.900 0.218 0.000 1.049 182 Y CA 0.335 58.564 58.100 0.216 0.000 1.294 182 Y CB 0.293 38.962 38.460 0.347 0.000 1.179 182 Y HN 0.854 nan 8.280 nan 0.000 0.520 183 G N 4.398 113.083 108.800 -0.191 0.000 2.728 183 G HA2 -0.176 3.785 3.960 0.001 0.000 0.294 183 G HA3 -0.176 3.785 3.960 0.001 0.000 0.294 183 G C -2.357 172.255 174.900 -0.481 0.000 1.342 183 G CA -0.731 44.067 45.100 -0.503 0.000 0.866 183 G HN 0.507 nan 8.290 nan 0.000 0.534 184 P HA 0.294 nan 4.420 nan 0.000 0.255 184 P C 0.021 176.969 177.300 -0.586 0.000 1.427 184 P CA 0.041 62.791 63.100 -0.583 0.000 0.863 184 P CB -0.276 31.130 31.700 -0.490 0.000 1.444 185 F N 1.000 120.823 119.950 -0.212 0.000 2.370 185 F HA 0.346 4.874 4.527 0.001 0.000 0.324 185 F C 1.199 176.516 175.800 -0.805 0.000 1.116 185 F CA -0.995 56.753 58.000 -0.420 0.000 1.123 185 F CB 0.588 39.368 39.000 -0.366 0.000 1.238 185 F HN -0.236 nan 8.300 nan 0.000 0.536 186 V N -1.631 117.965 119.914 -0.529 0.000 2.962 186 V HA 0.523 4.644 4.120 0.001 0.000 0.313 186 V C -1.125 174.732 176.094 -0.394 0.000 1.099 186 V CA -1.178 60.824 62.300 -0.498 0.000 0.971 186 V CB 1.937 33.648 31.823 -0.188 0.000 1.028 186 V HN 0.695 nan 8.190 nan 0.000 0.430 187 D N 2.628 122.938 120.400 -0.151 0.000 2.741 187 D HA 0.367 5.008 4.640 0.001 0.000 0.233 187 D C 0.233 176.628 176.300 0.158 0.000 1.160 187 D CA -0.250 53.805 54.000 0.092 0.000 1.003 187 D CB -0.230 40.770 40.800 0.333 0.000 1.064 187 D HN 0.860 nan 8.370 nan 0.000 0.503 188 R N -0.868 119.661 120.500 0.048 0.000 2.734 188 R HA 0.459 4.799 4.340 0.001 0.000 0.271 188 R C -0.982 175.318 176.300 0.001 0.000 1.021 188 R CA -1.096 55.033 56.100 0.048 0.000 0.893 188 R CB 0.633 30.967 30.300 0.057 0.000 1.244 188 R HN -0.058 nan 8.270 nan 0.000 0.464 189 Q N 1.643 121.441 119.800 -0.003 0.000 2.381 189 Q HA 0.240 4.580 4.340 0.001 0.000 0.243 189 Q C -1.089 174.908 176.000 -0.005 0.000 1.154 189 Q CA 0.434 56.232 55.803 -0.008 0.000 0.899 189 Q CB 0.538 29.271 28.738 -0.009 0.000 1.396 189 Q HN 0.710 nan 8.270 nan 0.000 0.485 190 T N -1.145 113.407 114.554 -0.003 0.000 2.816 190 T HA 0.658 5.009 4.350 0.001 0.000 0.299 190 T C -0.121 174.584 174.700 0.009 0.000 1.230 190 T CA -0.563 61.538 62.100 0.001 0.000 1.007 190 T CB 1.209 70.076 68.868 -0.002 0.000 1.289 190 T HN 0.277 nan 8.240 nan 0.000 0.508 191 A N 1.383 124.210 122.820 0.012 0.000 2.728 191 A HA 0.287 4.607 4.320 0.001 0.000 0.258 191 A C 0.948 178.553 177.584 0.034 0.000 1.454 191 A CA -0.563 51.486 52.037 0.019 0.000 1.146 191 A CB -1.209 17.800 19.000 0.014 0.000 0.985 191 A HN 0.717 nan 8.150 nan 0.000 0.603 192 Q N -0.397 119.433 119.800 0.050 0.000 2.394 192 Q HA 0.643 4.983 4.340 0.001 0.000 0.248 192 Q C -0.246 175.833 176.000 0.130 0.000 0.992 192 Q CA 0.059 55.922 55.803 0.099 0.000 0.888 192 Q CB 0.922 29.749 28.738 0.149 0.000 1.257 192 Q HN 0.417 nan 8.270 nan 0.000 0.462 193 A N 0.942 123.871 122.820 0.183 0.000 2.515 193 A HA 0.712 5.033 4.320 0.001 0.000 0.298 193 A C -0.980 176.773 177.584 0.281 0.000 1.059 193 A CA -0.499 51.637 52.037 0.165 0.000 0.698 193 A CB 1.611 20.668 19.000 0.095 0.000 1.289 193 A HN 0.956 nan 8.150 nan 0.000 0.404 194 A N 0.788 123.748 122.820 0.233 0.000 2.511 194 A HA 0.532 4.852 4.320 0.001 0.000 0.242 194 A C 0.944 178.645 177.584 0.196 0.000 1.069 194 A CA 0.553 52.764 52.037 0.290 0.000 0.763 194 A CB -0.281 18.818 19.000 0.165 0.000 1.001 194 A HN 1.961 nan 8.150 nan 0.000 0.498 195 G N 0.838 109.758 108.800 0.199 0.000 2.621 195 G HA2 0.452 4.412 3.960 0.001 0.000 0.271 195 G HA3 0.452 4.412 3.960 0.001 0.000 0.271 195 G C 0.523 175.479 174.900 0.092 0.000 1.236 195 G CA 0.254 45.423 45.100 0.115 0.000 0.958 195 G HN 1.342 nan 8.290 nan 0.000 0.512 196 T N -1.329 113.263 114.554 0.063 0.000 2.934 196 T HA 0.252 4.603 4.350 0.001 0.000 0.306 196 T C -0.352 174.375 174.700 0.045 0.000 1.042 196 T CA -0.136 61.992 62.100 0.046 0.000 1.145 196 T CB 1.237 70.126 68.868 0.035 0.000 0.982 196 T HN 0.414 nan 8.240 nan 0.000 0.544 197 D N 0.929 121.347 120.400 0.029 0.000 2.299 197 D HA 0.657 5.297 4.640 0.001 0.000 0.243 197 D C -0.159 176.137 176.300 -0.007 0.000 0.982 197 D CA -0.334 53.672 54.000 0.011 0.000 0.924 197 D CB 2.058 42.861 40.800 0.005 0.000 1.238 197 D HN 0.887 nan 8.370 nan 0.000 0.484 198 T N -1.974 112.561 114.554 -0.032 0.000 2.901 198 T HA 0.583 4.934 4.350 0.001 0.000 0.293 198 T C -0.301 174.317 174.700 -0.136 0.000 1.084 198 T CA -0.825 61.243 62.100 -0.055 0.000 1.008 198 T CB 1.183 70.038 68.868 -0.021 0.000 1.170 198 T HN 0.175 nan 8.240 nan 0.000 0.509 199 T N 1.808 116.206 114.554 -0.259 0.000 2.869 199 T HA 0.394 4.744 4.350 0.001 0.000 0.295 199 T C 0.394 174.860 174.700 -0.389 0.000 0.987 199 T CA -0.391 61.434 62.100 -0.459 0.000 1.109 199 T CB -0.062 68.215 68.868 -0.986 0.000 0.932 199 T HN 0.506 nan 8.240 nan 0.000 0.518 200 I N 3.965 124.374 120.570 -0.269 0.000 2.293 200 I HA 0.059 4.230 4.170 0.001 0.000 0.299 200 I C 1.752 177.804 176.117 -0.108 0.000 1.153 200 I CA -0.227 60.982 61.300 -0.152 0.000 1.302 200 I CB 0.038 37.967 38.000 -0.118 0.000 1.460 200 I HN 0.735 nan 8.210 nan 0.000 0.552 201 T N 4.577 119.117 114.554 -0.023 0.000 2.665 201 T HA -0.234 4.116 4.350 0.001 0.000 0.268 201 T C 1.858 176.635 174.700 0.129 0.000 1.035 201 T CA 1.433 63.650 62.100 0.194 0.000 1.151 201 T CB -0.125 68.969 68.868 0.376 0.000 0.862 201 T HN 0.504 nan 8.240 nan 0.000 0.438 202 L N 1.946 123.170 121.223 0.001 0.000 2.042 202 L HA -0.110 4.231 4.340 0.001 0.000 0.210 202 L C 1.848 178.749 176.870 0.052 0.000 1.076 202 L CA 1.803 56.625 54.840 -0.029 0.000 0.749 202 L CB -0.908 41.016 42.059 -0.225 0.000 0.893 202 L HN 0.112 nan 8.230 nan 0.000 0.432 203 N N -0.882 117.842 118.700 0.040 0.000 2.216 203 N HA -0.101 4.639 4.740 0.001 0.000 0.183 203 N C 1.891 177.493 175.510 0.153 0.000 1.017 203 N CA 1.519 54.627 53.050 0.097 0.000 0.861 203 N CB -0.511 38.000 38.487 0.041 0.000 0.986 203 N HN 0.260 nan 8.380 nan 0.000 0.428 204 V N 1.554 121.537 119.914 0.116 0.000 2.287 204 V HA -0.193 3.927 4.120 0.001 0.000 0.248 204 V C 2.315 178.540 176.094 0.218 0.000 1.053 204 V CA 1.284 63.691 62.300 0.177 0.000 1.027 204 V CB -0.616 31.337 31.823 0.217 0.000 0.646 204 V HN 0.232 nan 8.190 nan 0.000 0.447 205 L N 0.115 121.435 121.223 0.161 0.000 2.042 205 L HA -0.196 4.145 4.340 0.001 0.000 0.210 205 L C 2.773 179.755 176.870 0.187 0.000 1.076 205 L CA 1.664 56.566 54.840 0.104 0.000 0.749 205 L CB -0.901 41.214 42.059 0.095 0.000 0.893 205 L HN 0.361 nan 8.230 nan 0.000 0.432 206 A N -0.545 122.420 122.820 0.241 0.000 1.917 206 A HA -0.303 4.018 4.320 0.001 0.000 0.219 206 A C 2.031 179.732 177.584 0.194 0.000 1.182 206 A CA 2.078 54.271 52.037 0.260 0.000 0.633 206 A CB -1.169 17.967 19.000 0.227 0.000 0.819 206 A HN 0.671 nan 8.150 nan 0.000 0.448 207 W N 0.381 121.657 121.300 -0.041 0.000 2.418 207 W HA -0.018 4.642 4.660 0.001 0.000 0.292 207 W C 1.704 178.052 176.519 -0.284 0.000 1.213 207 W CA 1.436 58.657 57.345 -0.206 0.000 1.283 207 W CB -0.228 29.186 29.460 -0.078 0.000 1.119 207 W HN 0.245 nan 8.180 nan 0.000 0.542 208 L N -0.611 120.502 121.223 -0.182 0.000 2.083 208 L HA -0.258 4.083 4.340 0.001 0.000 0.209 208 L C 2.294 178.949 176.870 -0.358 0.000 1.083 208 L CA 1.443 55.998 54.840 -0.475 0.000 0.752 208 L CB -1.154 40.638 42.059 -0.446 0.000 0.899 208 L HN 0.009 nan 8.230 nan 0.000 0.433 209 Y N -0.136 120.062 120.300 -0.171 0.000 2.165 209 Y HA -0.310 4.240 4.550 0.001 0.000 0.286 209 Y C 2.699 178.436 175.900 -0.271 0.000 1.155 209 Y CA 1.090 59.095 58.100 -0.159 0.000 1.164 209 Y CB -0.445 37.953 38.460 -0.103 0.000 0.978 209 Y HN 0.171 nan 8.280 nan 0.000 0.513 210 A N 0.308 122.955 122.820 -0.289 0.000 1.892 210 A HA -0.282 4.039 4.320 0.001 0.000 0.218 210 A C 2.427 179.656 177.584 -0.592 0.000 1.188 210 A CA 2.152 53.815 52.037 -0.624 0.000 0.631 210 A CB -1.379 16.808 19.000 -1.354 0.000 0.822 210 A HN 0.463 nan 8.150 nan 0.000 0.447 211 A N -0.726 121.704 122.820 -0.649 0.000 1.883 211 A HA -0.047 4.274 4.320 0.001 0.000 0.217 211 A C 2.261 179.713 177.584 -0.220 0.000 1.186 211 A CA 1.984 53.741 52.037 -0.467 0.000 0.624 211 A CB -1.042 17.647 19.000 -0.518 0.000 0.822 211 A HN 0.464 nan 8.150 nan 0.000 0.444 212 V N 0.232 120.057 119.914 -0.148 0.000 2.343 212 V HA -0.272 3.848 4.120 0.001 0.000 0.247 212 V C 2.414 178.445 176.094 -0.106 0.000 1.051 212 V CA 2.024 64.249 62.300 -0.126 0.000 1.036 212 V CB -0.732 31.035 31.823 -0.093 0.000 0.654 212 V HN 0.581 nan 8.190 nan 0.000 0.451 213 I N 0.550 121.060 120.570 -0.101 0.000 2.264 213 I HA -0.267 3.903 4.170 0.001 0.000 0.248 213 I C 1.881 177.945 176.117 -0.088 0.000 1.111 213 I CA 1.883 63.133 61.300 -0.083 0.000 1.382 213 I CB -0.504 37.446 38.000 -0.084 0.000 1.060 213 I HN 0.367 nan 8.210 nan 0.000 0.418 214 N N 0.111 118.736 118.700 -0.124 0.000 2.461 214 N HA 0.085 4.826 4.740 0.001 0.000 0.188 214 N C 1.040 176.507 175.510 -0.071 0.000 1.134 214 N CA 0.791 53.786 53.050 -0.091 0.000 0.878 214 N CB 0.696 39.113 38.487 -0.117 0.000 0.972 214 N HN 0.429 nan 8.380 nan 0.000 0.456 215 G N -0.193 108.558 108.800 -0.082 0.000 2.159 215 G HA2 -0.213 3.747 3.960 0.001 0.000 0.227 215 G HA3 -0.213 3.747 3.960 0.001 0.000 0.227 215 G C -0.632 174.227 174.900 -0.067 0.000 0.986 215 G CA -0.440 44.619 45.100 -0.068 0.000 0.651 215 G HN 0.252 nan 8.290 nan 0.000 0.523 216 D N 0.331 120.683 120.400 -0.080 0.000 2.347 216 D HA 0.526 5.167 4.640 0.001 0.000 0.235 216 D C 1.414 177.534 176.300 -0.299 0.000 1.149 216 D CA -0.195 53.774 54.000 -0.052 0.000 0.850 216 D CB 0.534 41.357 40.800 0.038 0.000 1.061 216 D HN 0.486 nan 8.370 nan 0.000 0.487 217 R N 2.548 122.812 120.500 -0.393 0.000 2.531 217 R HA 0.103 4.444 4.340 0.001 0.000 0.316 217 R C 1.757 177.593 176.300 -0.773 0.000 0.955 217 R CA -0.362 55.305 56.100 -0.722 0.000 1.120 217 R CB 0.457 30.530 30.300 -0.379 0.000 1.361 217 R HN 0.549 nan 8.270 nan 0.000 0.534 218 W N 1.328 122.347 121.300 -0.469 0.000 2.421 218 W HA -0.151 4.510 4.660 0.001 0.000 0.270 218 W C 0.612 177.008 176.519 -0.206 0.000 1.233 218 W CA 0.575 57.777 57.345 -0.239 0.000 1.226 218 W CB -0.641 28.774 29.460 -0.075 0.000 1.121 218 W HN 0.026 nan 8.180 nan 0.000 0.579 219 F N 0.502 119.999 119.950 -0.756 0.000 2.789 219 F HA 0.398 4.926 4.527 0.001 0.000 0.300 219 F C 0.994 176.594 175.800 -0.333 0.000 1.132 219 F CA -0.878 56.677 58.000 -0.742 0.000 1.404 219 F CB -1.372 36.914 39.000 -1.190 0.000 1.114 219 F HN -0.342 nan 8.300 nan 0.000 0.584 220 L N 2.310 123.204 121.223 -0.548 0.000 2.464 220 L HA 0.217 4.558 4.340 0.001 0.000 0.264 220 L C -0.254 176.534 176.870 -0.136 0.000 1.199 220 L CA -0.395 54.270 54.840 -0.291 0.000 0.818 220 L CB 0.526 42.363 42.059 -0.369 0.000 1.102 220 L HN 0.391 nan 8.230 nan 0.000 0.473 221 N N -0.544 118.102 118.700 -0.090 0.000 3.039 221 N HA 0.270 5.011 4.740 0.001 0.000 0.257 221 N C -0.384 175.021 175.510 -0.175 0.000 1.497 221 N CA -1.119 51.869 53.050 -0.104 0.000 0.861 221 N CB 0.761 39.260 38.487 0.020 0.000 1.479 221 N HN 0.474 nan 8.380 nan 0.000 0.547 222 R N -0.854 119.416 120.500 -0.384 0.000 2.334 222 R HA 0.329 4.669 4.340 0.001 0.000 0.220 222 R C -0.701 175.381 176.300 -0.364 0.000 0.917 222 R CA -0.053 55.811 56.100 -0.394 0.000 1.073 222 R CB -0.460 29.552 30.300 -0.480 0.000 1.056 222 R HN 0.266 nan 8.270 nan 0.000 0.506 223 F N 0.258 120.204 119.950 -0.007 0.000 2.408 223 F HA 0.477 5.004 4.527 0.000 0.000 0.325 223 F C 0.885 176.686 175.800 0.002 0.000 1.082 223 F CA -0.680 57.322 58.000 0.002 0.000 1.032 223 F CB 1.625 40.631 39.000 0.009 0.000 1.259 223 F HN -0.199 nan 8.300 nan 0.000 0.503 224 T N -0.845 113.853 114.554 0.240 0.000 2.864 224 T HA 0.633 4.984 4.350 0.001 0.000 0.289 224 T C -0.984 173.784 174.700 0.115 0.000 1.082 224 T CA -0.341 61.838 62.100 0.131 0.000 1.009 224 T CB 1.772 70.690 68.868 0.083 0.000 1.234 224 T HN 0.756 nan 8.240 nan 0.000 0.526 225 T N 0.393 114.997 114.554 0.084 0.000 2.864 225 T HA 0.661 5.011 4.350 0.001 0.000 0.299 225 T C -0.480 174.262 174.700 0.071 0.000 1.166 225 T CA -0.300 61.850 62.100 0.083 0.000 1.007 225 T CB 1.323 70.266 68.868 0.124 0.000 1.219 225 T HN 0.966 nan 8.240 nan 0.000 0.506 226 T N 1.642 116.240 114.554 0.074 0.000 2.899 226 T HA 0.420 4.770 4.350 0.001 0.000 0.284 226 T C 1.722 176.484 174.700 0.104 0.000 1.004 226 T CA -0.876 61.266 62.100 0.070 0.000 1.043 226 T CB 0.670 69.573 68.868 0.058 0.000 1.013 226 T HN 0.555 nan 8.240 nan 0.000 0.518 227 L N 0.929 122.205 121.223 0.088 0.000 2.013 227 L HA -0.176 4.165 4.340 0.001 0.000 0.212 227 L C 2.677 179.650 176.870 0.171 0.000 1.073 227 L CA 1.991 56.905 54.840 0.122 0.000 0.753 227 L CB -0.596 41.511 42.059 0.081 0.000 0.890 227 L HN 0.805 nan 8.230 nan 0.000 0.432 228 N N -0.133 118.634 118.700 0.112 0.000 2.084 228 N HA -0.208 4.533 4.740 0.001 0.000 0.190 228 N C 1.452 177.018 175.510 0.092 0.000 1.030 228 N CA 1.613 54.719 53.050 0.093 0.000 0.849 228 N CB -0.022 38.501 38.487 0.059 0.000 1.012 228 N HN 0.230 nan 8.380 nan 0.000 0.423 229 D N -0.686 119.769 120.400 0.090 0.000 2.178 229 D HA -0.138 4.502 4.640 0.001 0.000 0.201 229 D C 1.579 177.928 176.300 0.083 0.000 0.980 229 D CA 0.489 54.530 54.000 0.067 0.000 0.842 229 D CB -0.369 40.464 40.800 0.054 0.000 0.948 229 D HN 0.294 nan 8.370 nan 0.000 0.472 230 F N 2.053 122.009 119.950 0.011 0.000 2.075 230 F HA -0.193 4.335 4.527 0.001 0.000 0.297 230 F C 1.922 177.735 175.800 0.021 0.000 1.113 230 F CA 1.292 59.297 58.000 0.009 0.000 1.218 230 F CB -0.271 38.740 39.000 0.019 0.000 0.984 230 F HN -0.151 nan 8.300 nan 0.000 0.472 231 N N 0.897 119.647 118.700 0.083 0.000 2.166 231 N HA -0.157 4.583 4.740 0.001 0.000 0.186 231 N C 2.087 177.549 175.510 -0.081 0.000 1.019 231 N CA 1.440 54.486 53.050 -0.008 0.000 0.856 231 N CB -0.579 37.989 38.487 0.135 0.000 0.993 231 N HN 0.376 nan 8.380 nan 0.000 0.426 232 L N 0.201 121.397 121.223 -0.045 0.000 2.042 232 L HA -0.163 4.177 4.340 0.001 0.000 0.210 232 L C 2.128 178.954 176.870 -0.073 0.000 1.076 232 L CA 0.983 55.798 54.840 -0.041 0.000 0.749 232 L CB -0.440 41.608 42.059 -0.018 0.000 0.893 232 L HN 0.007 nan 8.230 nan 0.000 0.432 233 V N -0.286 119.546 119.914 -0.137 0.000 2.273 233 V HA -0.167 3.953 4.120 0.001 0.000 0.242 233 V C 2.706 178.732 176.094 -0.114 0.000 1.035 233 V CA 1.622 63.854 62.300 -0.112 0.000 1.013 233 V CB -0.819 30.901 31.823 -0.171 0.000 0.652 233 V HN 0.431 nan 8.190 nan 0.000 0.452 234 A N -0.325 122.227 122.820 -0.446 0.000 1.940 234 A HA -0.271 4.050 4.320 0.001 0.000 0.219 234 A C 2.217 179.773 177.584 -0.046 0.000 1.176 234 A CA 2.374 54.148 52.037 -0.440 0.000 0.631 234 A CB -0.616 17.887 19.000 -0.829 0.000 0.814 234 A HN 0.523 nan 8.150 nan 0.000 0.446 235 M N -0.676 118.902 119.600 -0.037 0.000 2.358 235 M HA -0.116 4.364 4.480 0.001 0.000 0.264 235 M C 1.580 177.894 176.300 0.023 0.000 1.064 235 M CA 1.080 56.402 55.300 0.038 0.000 1.093 235 M CB -0.162 32.450 32.600 0.020 0.000 1.401 235 M HN 0.175 nan 8.290 nan 0.000 0.440 236 K N -0.419 119.969 120.400 -0.021 0.000 2.439 236 K HA -0.059 4.261 4.320 0.001 0.000 0.197 236 K C 0.479 176.901 176.600 -0.298 0.000 1.041 236 K CA 1.094 57.282 56.287 -0.165 0.000 0.970 236 K CB -0.045 32.304 32.500 -0.252 0.000 0.773 236 K HN 0.456 nan 8.250 nan 0.000 0.479 237 Y N 0.466 120.756 120.300 -0.016 0.000 2.658 237 Y HA 0.109 4.660 4.550 0.000 0.000 0.276 237 Y C 0.348 176.359 175.900 0.185 0.000 1.167 237 Y CA -0.671 57.458 58.100 0.047 0.000 1.230 237 Y CB -0.016 38.418 38.460 -0.044 0.000 1.144 237 Y HN 0.092 nan 8.280 nan 0.000 0.529 238 N N -0.207 118.620 118.700 0.211 0.000 2.754 238 N HA -0.270 4.471 4.740 0.001 0.000 0.248 238 N C -1.327 174.311 175.510 0.212 0.000 1.093 238 N CA 0.387 53.536 53.050 0.166 0.000 0.699 238 N CB -1.691 36.858 38.487 0.102 0.000 1.016 238 N HN 0.307 nan 8.380 nan 0.000 0.552 239 Y N 0.570 120.905 120.300 0.058 0.000 2.352 239 Y HA 0.392 4.942 4.550 0.001 0.000 0.326 239 Y C 1.033 176.971 175.900 0.064 0.000 1.166 239 Y CA -0.821 57.315 58.100 0.059 0.000 1.182 239 Y CB 0.938 39.433 38.460 0.058 0.000 1.216 239 Y HN 0.130 nan 8.280 nan 0.000 0.474 240 E N 4.477 124.762 120.200 0.142 0.000 2.414 240 E HA 0.145 4.495 4.350 0.001 0.000 0.263 240 E C -2.551 174.183 176.600 0.223 0.000 1.000 240 E CA -1.495 54.990 56.400 0.141 0.000 0.914 240 E CB 0.407 30.162 29.700 0.090 0.000 0.948 240 E HN 0.207 nan 8.360 nan 0.000 0.444 241 P HA -0.017 nan 4.420 nan 0.000 0.265 241 P C -1.120 176.355 177.300 0.291 0.000 1.193 241 P CA -0.127 63.101 63.100 0.213 0.000 0.765 241 P CB 0.437 32.223 31.700 0.144 0.000 0.823 242 L N 4.113 125.541 121.223 0.341 0.000 2.289 242 L HA 0.472 4.813 4.340 0.001 0.000 0.285 242 L C 0.398 177.377 176.870 0.182 0.000 1.049 242 L CA 0.271 55.336 54.840 0.375 0.000 0.804 242 L CB 0.766 43.037 42.059 0.354 0.000 1.195 242 L HN 0.462 nan 8.230 nan 0.000 0.428 243 T N 0.601 115.156 114.554 0.001 0.000 2.937 243 T HA 0.296 4.646 4.350 0.001 0.000 0.283 243 T C 0.607 175.251 174.700 -0.094 0.000 1.012 243 T CA -0.431 61.581 62.100 -0.146 0.000 0.997 243 T CB 1.278 69.922 68.868 -0.373 0.000 1.136 243 T HN 0.533 nan 8.240 nan 0.000 0.551 244 Q N 0.141 119.902 119.800 -0.065 0.000 2.170 244 Q HA -0.099 4.241 4.340 0.001 0.000 0.203 244 Q C 1.488 177.474 176.000 -0.023 0.000 0.976 244 Q CA 1.891 57.680 55.803 -0.024 0.000 0.858 244 Q CB -0.723 28.007 28.738 -0.012 0.000 0.907 244 Q HN 0.751 nan 8.270 nan 0.000 0.433 245 D N -1.021 119.334 120.400 -0.076 0.000 2.117 245 D HA -0.141 4.499 4.640 0.001 0.000 0.197 245 D C 1.574 177.916 176.300 0.069 0.000 0.987 245 D CA 1.349 55.333 54.000 -0.026 0.000 0.829 245 D CB -0.233 40.537 40.800 -0.050 0.000 0.961 245 D HN 0.586 nan 8.370 nan 0.000 0.460 246 H N -0.416 118.681 119.070 0.045 0.000 2.353 246 H HA -0.038 4.518 4.556 0.001 0.000 0.300 246 H C 2.249 177.600 175.328 0.037 0.000 1.090 246 H CA 0.609 56.687 56.048 0.050 0.000 1.327 246 H CB 0.157 29.955 29.762 0.060 0.000 1.383 246 H HN -0.057 nan 8.280 nan 0.000 0.508 247 V N 1.392 121.388 119.914 0.137 0.000 2.332 247 V HA -0.268 3.852 4.120 0.001 0.000 0.248 247 V C 1.641 177.769 176.094 0.057 0.000 1.055 247 V CA 2.019 64.362 62.300 0.071 0.000 1.038 247 V CB -0.295 31.549 31.823 0.035 0.000 0.651 247 V HN 0.505 nan 8.190 nan 0.000 0.450 248 D N -0.275 120.157 120.400 0.055 0.000 2.149 248 D HA -0.058 4.582 4.640 0.001 0.000 0.201 248 D C 2.042 178.369 176.300 0.046 0.000 0.972 248 D CA 1.043 55.067 54.000 0.040 0.000 0.835 248 D CB -0.172 40.649 40.800 0.035 0.000 0.966 248 D HN 0.406 nan 8.370 nan 0.000 0.476 249 I N 0.590 121.206 120.570 0.076 0.000 2.361 249 I HA -0.214 3.957 4.170 0.001 0.000 0.251 249 I C 1.991 178.135 176.117 0.046 0.000 1.133 249 I CA 0.720 62.068 61.300 0.080 0.000 1.413 249 I CB -0.052 38.019 38.000 0.120 0.000 1.073 249 I HN -0.049 nan 8.210 nan 0.000 0.424 250 L N 0.367 121.610 121.223 0.033 0.000 2.610 250 L HA 0.032 4.373 4.340 0.001 0.000 0.232 250 L C 2.410 179.207 176.870 -0.121 0.000 1.149 250 L CA 0.264 55.083 54.840 -0.034 0.000 0.872 250 L CB -0.790 41.291 42.059 0.037 0.000 0.992 250 L HN 0.271 nan 8.230 nan 0.000 0.447 251 G N 1.562 110.327 108.800 -0.059 0.000 2.545 251 G HA2 -0.232 3.728 3.960 0.001 0.000 0.217 251 G HA3 -0.232 3.728 3.960 0.001 0.000 0.217 251 G C -0.595 174.239 174.900 -0.110 0.000 1.218 251 G CA 0.748 45.807 45.100 -0.067 0.000 0.787 251 G HN 0.296 nan 8.290 nan 0.000 0.571 252 P HA -0.103 nan 4.420 nan 0.000 0.216 252 P C 2.051 179.245 177.300 -0.176 0.000 1.154 252 P CA 0.939 63.980 63.100 -0.100 0.000 0.865 252 P CB -0.175 31.487 31.700 -0.063 0.000 0.789 253 L N -1.444 119.605 121.223 -0.289 0.000 2.109 253 L HA -0.109 4.232 4.340 0.001 0.000 0.207 253 L C 2.615 179.106 176.870 -0.631 0.000 1.086 253 L CA 1.426 55.980 54.840 -0.477 0.000 0.760 253 L CB -1.003 40.655 42.059 -0.669 0.000 0.910 253 L HN 0.040 nan 8.230 nan 0.000 0.437 254 S N -0.167 115.172 115.700 -0.601 0.000 2.382 254 S HA -0.176 4.294 4.470 0.001 0.000 0.228 254 S C 2.111 176.636 174.600 -0.123 0.000 1.027 254 S CA 1.300 59.319 58.200 -0.303 0.000 0.991 254 S CB -0.042 63.079 63.200 -0.131 0.000 0.823 254 S HN 0.439 nan 8.310 nan 0.000 0.469 255 A N 0.645 123.392 122.820 -0.122 0.000 1.929 255 A HA -0.057 4.264 4.320 0.001 0.000 0.216 255 A C 2.129 179.673 177.584 -0.066 0.000 1.176 255 A CA 1.552 53.547 52.037 -0.070 0.000 0.628 255 A CB -0.850 18.115 19.000 -0.059 0.000 0.816 255 A HN 0.705 nan 8.150 nan 0.000 0.444 256 Q N -0.200 119.544 119.800 -0.093 0.000 2.061 256 Q HA -0.186 4.155 4.340 0.001 0.000 0.204 256 Q C 2.018 177.991 176.000 -0.046 0.000 0.984 256 Q CA 2.470 58.230 55.803 -0.071 0.000 0.846 256 Q CB -0.200 28.485 28.738 -0.088 0.000 0.902 256 Q HN 0.753 nan 8.270 nan 0.000 0.421 257 T N -4.681 109.853 114.554 -0.034 0.000 3.057 257 T HA 0.251 4.601 4.350 0.001 0.000 0.254 257 T C 1.270 175.982 174.700 0.020 0.000 1.094 257 T CA 0.551 62.663 62.100 0.020 0.000 1.088 257 T CB 0.400 69.348 68.868 0.133 0.000 0.934 257 T HN 0.519 nan 8.240 nan 0.000 0.497 258 G N 1.612 110.419 108.800 0.011 0.000 2.153 258 G HA2 -0.210 3.750 3.960 0.001 0.000 0.252 258 G HA3 -0.210 3.750 3.960 0.001 0.000 0.252 258 G C -0.029 174.890 174.900 0.031 0.000 0.994 258 G CA 0.264 45.370 45.100 0.009 0.000 0.698 258 G HN 0.676 nan 8.290 nan 0.000 0.521 259 I N 1.171 121.796 120.570 0.093 0.000 2.330 259 I HA 0.566 4.737 4.170 0.001 0.000 0.289 259 I C 0.965 177.175 176.117 0.155 0.000 1.001 259 I CA -0.674 60.690 61.300 0.106 0.000 1.193 259 I CB 1.623 39.689 38.000 0.110 0.000 1.345 259 I HN 0.270 nan 8.210 nan 0.000 0.461 260 A N 5.582 128.451 122.820 0.082 0.000 2.531 260 A HA 0.157 4.478 4.320 0.001 0.000 0.236 260 A C 1.347 179.001 177.584 0.117 0.000 1.062 260 A CA -0.215 51.866 52.037 0.075 0.000 0.760 260 A CB 0.443 19.466 19.000 0.039 0.000 0.995 260 A HN 0.664 nan 8.150 nan 0.000 0.501 261 V N 2.919 122.906 119.914 0.122 0.000 2.282 261 V HA -0.285 3.836 4.120 0.001 0.000 0.249 261 V C 2.356 178.465 176.094 0.026 0.000 1.057 261 V CA 2.410 64.791 62.300 0.134 0.000 1.032 261 V CB -0.877 30.996 31.823 0.083 0.000 0.645 261 V HN 0.813 nan 8.190 nan 0.000 0.447 262 L N -0.402 120.824 121.223 0.005 0.000 2.291 262 L HA -0.119 4.222 4.340 0.001 0.000 0.214 262 L C 2.180 179.046 176.870 -0.006 0.000 1.120 262 L CA 1.010 55.836 54.840 -0.024 0.000 0.799 262 L CB -0.585 41.476 42.059 0.002 0.000 0.925 262 L HN 0.364 nan 8.230 nan 0.000 0.446 263 D N -0.354 120.053 120.400 0.012 0.000 2.149 263 D HA -0.178 4.463 4.640 0.001 0.000 0.201 263 D C 2.043 178.331 176.300 -0.020 0.000 0.972 263 D CA 1.017 55.025 54.000 0.014 0.000 0.835 263 D CB 0.032 40.838 40.800 0.009 0.000 0.966 263 D HN 0.128 nan 8.370 nan 0.000 0.476 264 M N 0.216 119.780 119.600 -0.060 0.000 2.159 264 M HA -0.106 4.375 4.480 0.001 0.000 0.263 264 M C 1.953 178.179 176.300 -0.123 0.000 1.063 264 M CA 1.178 56.387 55.300 -0.152 0.000 1.110 264 M CB -0.407 31.983 32.600 -0.351 0.000 1.374 264 M HN 0.020 nan 8.290 nan 0.000 0.411 265 C N -0.175 119.032 119.300 -0.156 0.000 2.413 265 C HA -0.093 4.367 4.460 0.001 0.000 0.276 265 C C 2.867 177.880 174.990 0.038 0.000 1.248 265 C CA 0.928 59.792 59.018 -0.258 0.000 1.742 265 C CB -1.801 25.616 27.740 -0.538 0.000 2.017 265 C HN 0.711 nan 8.230 nan 0.000 0.481 266 A N 0.583 123.438 122.820 0.057 0.000 1.908 266 A HA -0.013 4.307 4.320 0.001 0.000 0.218 266 A C 2.366 180.014 177.584 0.107 0.000 1.181 266 A CA 2.236 54.344 52.037 0.118 0.000 0.627 266 A CB -0.891 18.196 19.000 0.145 0.000 0.818 266 A HN 0.595 nan 8.150 nan 0.000 0.445 267 A N -0.504 122.357 122.820 0.067 0.000 1.877 267 A HA -0.046 4.275 4.320 0.001 0.000 0.216 267 A C 2.142 179.742 177.584 0.026 0.000 1.186 267 A CA 1.793 53.867 52.037 0.062 0.000 0.620 267 A CB -0.672 18.376 19.000 0.080 0.000 0.822 267 A HN 0.740 nan 8.150 nan 0.000 0.443 268 L N 0.071 121.305 121.223 0.018 0.000 2.017 268 L HA -0.152 4.188 4.340 0.001 0.000 0.208 268 L C 2.266 179.125 176.870 -0.019 0.000 1.073 268 L CA 2.665 57.510 54.840 0.009 0.000 0.745 268 L CB -0.710 41.410 42.059 0.101 0.000 0.894 268 L HN 0.471 nan 8.230 nan 0.000 0.432 269 K N -0.457 119.990 120.400 0.078 0.000 2.059 269 K HA -0.306 4.015 4.320 0.001 0.000 0.212 269 K C 2.186 178.722 176.600 -0.106 0.000 1.050 269 K CA 2.227 58.483 56.287 -0.052 0.000 0.927 269 K CB -0.269 32.261 32.500 0.049 0.000 0.714 269 K HN 0.570 nan 8.250 nan 0.000 0.447 270 E N 0.385 120.570 120.200 -0.025 0.000 2.077 270 E HA -0.193 4.157 4.350 0.001 0.000 0.193 270 E C 2.164 178.747 176.600 -0.028 0.000 0.989 270 E CA 1.094 57.492 56.400 -0.003 0.000 0.800 270 E CB -0.036 29.708 29.700 0.074 0.000 0.746 270 E HN 0.319 nan 8.360 nan 0.000 0.452 271 L N 0.527 121.721 121.223 -0.047 0.000 2.046 271 L HA -0.205 4.136 4.340 0.001 0.000 0.208 271 L C 2.537 179.327 176.870 -0.133 0.000 1.077 271 L CA 0.848 55.661 54.840 -0.045 0.000 0.747 271 L CB -0.295 41.719 42.059 -0.074 0.000 0.896 271 L HN 0.251 nan 8.230 nan 0.000 0.432 272 L N -0.978 120.062 121.223 -0.305 0.000 2.046 272 L HA -0.231 4.110 4.340 0.001 0.000 0.208 272 L C 2.617 179.132 176.870 -0.591 0.000 1.077 272 L CA 1.347 55.811 54.840 -0.626 0.000 0.747 272 L CB -0.435 40.979 42.059 -1.075 0.000 0.896 272 L HN 0.349 nan 8.230 nan 0.000 0.432 273 Q N -0.344 119.253 119.800 -0.339 0.000 2.187 273 Q HA -0.102 4.238 4.340 0.001 0.000 0.199 273 Q C 1.394 177.394 176.000 0.000 0.000 0.957 273 Q CA 1.377 57.126 55.803 -0.089 0.000 0.857 273 Q CB 0.077 28.791 28.738 -0.040 0.000 0.929 273 Q HN 0.627 nan 8.270 nan 0.000 0.453 274 N N -0.948 117.749 118.700 -0.005 0.000 2.227 274 N HA 0.181 4.922 4.740 0.001 0.000 0.196 274 N C 0.223 175.769 175.510 0.061 0.000 1.142 274 N CA 0.147 53.224 53.050 0.044 0.000 0.887 274 N CB 1.290 39.817 38.487 0.067 0.000 1.022 274 N HN 0.175 nan 8.380 nan 0.000 0.500 275 G N 1.592 110.421 108.800 0.049 0.000 2.796 275 G HA2 -0.276 3.685 3.960 0.001 0.000 0.226 275 G HA3 -0.276 3.685 3.960 0.001 0.000 0.226 275 G C -0.531 174.463 174.900 0.156 0.000 1.381 275 G CA -0.572 44.577 45.100 0.082 0.000 0.867 275 G HN 0.041 nan 8.290 nan 0.000 0.552 276 M N 2.405 122.110 119.600 0.174 0.000 2.131 276 M HA 0.218 4.699 4.480 0.001 0.000 0.345 276 M C 0.281 176.634 176.300 0.089 0.000 1.060 276 M CA -0.707 54.744 55.300 0.252 0.000 1.011 276 M CB 0.932 33.697 32.600 0.275 0.000 1.328 276 M HN 0.661 nan 8.290 nan 0.000 0.396 277 N N 1.698 120.422 118.700 0.039 0.000 2.406 277 N HA 0.173 4.914 4.740 0.001 0.000 0.251 277 N C 0.061 175.517 175.510 -0.090 0.000 1.069 277 N CA -0.302 52.742 53.050 -0.011 0.000 0.947 277 N CB 1.209 39.699 38.487 0.006 0.000 1.111 277 N HN 0.666 nan 8.380 nan 0.000 0.497 278 G N 2.976 111.726 108.800 -0.083 0.000 3.714 278 G HA2 0.144 4.105 3.960 0.001 0.000 0.276 278 G HA3 0.144 4.105 3.960 0.001 0.000 0.276 278 G C 0.379 175.228 174.900 -0.084 0.000 1.058 278 G CA -0.648 44.424 45.100 -0.047 0.000 1.700 278 G HN 0.482 nan 8.290 nan 0.000 0.605 279 R N -0.040 120.362 120.500 -0.163 0.000 2.531 279 R HA 0.628 4.968 4.340 0.001 0.000 0.260 279 R C 0.290 176.599 176.300 0.016 0.000 1.144 279 R CA -0.301 55.640 56.100 -0.264 0.000 1.171 279 R CB 0.865 30.616 30.300 -0.914 0.000 1.199 279 R HN 0.424 nan 8.270 nan 0.000 0.594 280 T N -2.022 112.592 114.554 0.099 0.000 2.907 280 T HA 0.633 4.984 4.350 0.001 0.000 0.292 280 T C -0.075 174.893 174.700 0.446 0.000 1.043 280 T CA -0.803 61.453 62.100 0.260 0.000 1.003 280 T CB 1.165 70.131 68.868 0.162 0.000 1.084 280 T HN 0.355 nan 8.240 nan 0.000 0.483 281 I N 2.691 123.475 120.570 0.356 0.000 2.418 281 I HA 0.336 4.506 4.170 0.001 0.000 0.287 281 I C 0.219 176.354 176.117 0.030 0.000 1.008 281 I CA -1.152 60.233 61.300 0.142 0.000 1.104 281 I CB 1.598 39.498 38.000 -0.167 0.000 1.264 281 I HN 0.780 nan 8.210 nan 0.000 0.438 282 L N 6.805 127.989 121.223 -0.065 0.000 3.742 282 L HA -0.315 4.026 4.340 0.001 0.000 0.431 282 L C 1.294 178.255 176.870 0.153 0.000 1.220 282 L CA 0.836 55.662 54.840 -0.024 0.000 0.863 282 L CB -1.573 40.368 42.059 -0.197 0.000 1.751 282 L HN 1.169 nan 8.230 nan 0.000 0.922 283 G N -1.228 107.662 108.800 0.150 0.000 2.220 283 G HA2 -0.372 3.589 3.960 0.001 0.000 0.269 283 G HA3 -0.372 3.589 3.960 0.001 0.000 0.269 283 G C 0.341 175.355 174.900 0.190 0.000 0.977 283 G CA 0.666 45.858 45.100 0.154 0.000 0.634 283 G HN 0.725 nan 8.290 nan 0.000 0.539 284 S N -0.172 115.698 115.700 0.282 0.000 2.585 284 S HA 0.599 5.070 4.470 0.001 0.000 0.277 284 S C 1.628 176.380 174.600 0.253 0.000 1.241 284 S CA 0.888 59.257 58.200 0.281 0.000 1.041 284 S CB 1.310 64.749 63.200 0.399 0.000 0.987 284 S HN 1.010 nan 8.310 nan 0.000 0.512 285 T N 1.822 116.476 114.554 0.167 0.000 3.081 285 T HA 0.264 4.614 4.350 0.001 0.000 0.250 285 T C 0.699 175.478 174.700 0.132 0.000 1.100 285 T CA 0.060 62.246 62.100 0.143 0.000 1.038 285 T CB -0.805 68.117 68.868 0.089 0.000 0.962 285 T HN 0.674 nan 8.240 nan 0.000 0.516 286 I N -1.712 118.919 120.570 0.103 0.000 2.957 286 I HA 0.632 4.802 4.170 0.001 0.000 0.310 286 I C -0.905 175.188 176.117 -0.041 0.000 1.063 286 I CA -2.052 59.270 61.300 0.037 0.000 1.033 286 I CB 1.813 39.800 38.000 -0.021 0.000 1.230 286 I HN -0.186 nan 8.210 nan 0.000 0.447 287 L N 2.627 123.803 121.223 -0.080 0.000 2.315 287 L HA 0.352 4.692 4.340 0.001 0.000 0.283 287 L C 0.052 176.607 176.870 -0.525 0.000 1.089 287 L CA -0.062 54.637 54.840 -0.235 0.000 0.833 287 L CB 0.461 42.541 42.059 0.033 0.000 1.170 287 L HN 0.630 nan 8.230 nan 0.000 0.442 288 E N 2.991 122.455 120.200 -1.226 0.000 2.259 288 E HA 0.075 4.426 4.350 0.001 0.000 0.281 288 E C -0.206 176.053 176.600 -0.568 0.000 1.027 288 E CA -0.375 55.447 56.400 -0.963 0.000 0.838 288 E CB 0.959 29.814 29.700 -1.409 0.000 1.066 288 E HN 0.558 nan 8.360 nan 0.000 0.401 289 D N 2.976 123.184 120.400 -0.320 0.000 2.535 289 D HA 0.028 4.669 4.640 0.001 0.000 0.229 289 D C -0.215 175.994 176.300 -0.152 0.000 1.238 289 D CA -0.069 53.822 54.000 -0.182 0.000 0.824 289 D CB 0.088 40.768 40.800 -0.200 0.000 1.045 289 D HN 0.542 nan 8.370 nan 0.000 0.500 290 E N 0.013 120.082 120.200 -0.218 0.000 2.496 290 E HA 0.180 4.531 4.350 0.001 0.000 0.200 290 E C -0.729 175.611 176.600 -0.432 0.000 1.016 290 E CA -0.275 55.934 56.400 -0.318 0.000 0.962 290 E CB 0.315 29.757 29.700 -0.430 0.000 1.071 290 E HN 0.198 nan 8.360 nan 0.000 0.457 291 F N 0.994 120.949 119.950 0.009 0.000 2.467 291 F HA 0.174 4.701 4.527 0.001 0.000 0.336 291 F C 0.976 176.844 175.800 0.113 0.000 1.123 291 F CA -1.065 57.002 58.000 0.111 0.000 0.964 291 F CB 1.473 40.650 39.000 0.295 0.000 1.136 291 F HN -0.210 nan 8.300 nan 0.000 0.447 292 T N 0.239 114.956 114.554 0.273 0.000 2.849 292 T HA 0.257 4.608 4.350 0.001 0.000 0.284 292 T C -2.030 172.824 174.700 0.256 0.000 1.004 292 T CA -1.782 60.451 62.100 0.221 0.000 1.021 292 T CB 1.465 70.452 68.868 0.198 0.000 1.013 292 T HN 0.253 nan 8.240 nan 0.000 0.527 293 P HA -0.080 nan 4.420 nan 0.000 0.216 293 P C 1.191 178.600 177.300 0.181 0.000 1.153 293 P CA 0.867 64.067 63.100 0.168 0.000 0.858 293 P CB -0.140 31.640 31.700 0.133 0.000 0.789 294 F N 0.679 120.683 119.950 0.090 0.000 2.171 294 F HA -0.195 4.333 4.527 0.001 0.000 0.300 294 F C 1.700 177.562 175.800 0.104 0.000 1.090 294 F CA 1.625 59.676 58.000 0.085 0.000 1.293 294 F CB -0.574 38.477 39.000 0.085 0.000 1.013 294 F HN -0.161 nan 8.300 nan 0.000 0.486 295 D N 0.032 120.602 120.400 0.283 0.000 2.104 295 D HA -0.182 4.458 4.640 0.001 0.000 0.194 295 D C 2.543 178.937 176.300 0.156 0.000 0.994 295 D CA 1.799 55.931 54.000 0.219 0.000 0.830 295 D CB -0.728 40.274 40.800 0.337 0.000 0.959 295 D HN 0.230 nan 8.370 nan 0.000 0.452 296 V N 0.764 120.806 119.914 0.213 0.000 2.295 296 V HA -0.205 3.915 4.120 0.001 0.000 0.246 296 V C 2.712 178.834 176.094 0.047 0.000 1.049 296 V CA 1.050 63.470 62.300 0.200 0.000 1.024 296 V CB -0.535 31.363 31.823 0.126 0.000 0.648 296 V HN 0.051 nan 8.190 nan 0.000 0.447 297 V N 0.171 120.048 119.914 -0.061 0.000 2.332 297 V HA -0.297 3.823 4.120 0.001 0.000 0.248 297 V C 2.588 178.564 176.094 -0.196 0.000 1.055 297 V CA 2.517 64.729 62.300 -0.146 0.000 1.038 297 V CB -0.822 30.876 31.823 -0.208 0.000 0.651 297 V HN 0.523 nan 8.190 nan 0.000 0.450 298 R N -0.183 120.143 120.500 -0.291 0.000 2.066 298 R HA -0.205 4.136 4.340 0.001 0.000 0.232 298 R C 2.425 178.643 176.300 -0.135 0.000 1.131 298 R CA 2.077 58.016 56.100 -0.269 0.000 0.955 298 R CB -0.275 29.841 30.300 -0.307 0.000 0.851 298 R HN 0.600 nan 8.270 nan 0.000 0.432 299 Q N -0.481 119.268 119.800 -0.086 0.000 2.172 299 Q HA -0.106 4.235 4.340 0.001 0.000 0.200 299 Q C 1.221 177.214 176.000 -0.011 0.000 0.964 299 Q CA 1.464 57.222 55.803 -0.075 0.000 0.855 299 Q CB 0.208 28.850 28.738 -0.160 0.000 0.918 299 Q HN 0.476 nan 8.270 nan 0.000 0.444 300 C N 0.276 119.592 119.300 0.028 0.000 2.906 300 C HA 0.396 4.856 4.460 0.001 0.000 0.274 300 C C 0.381 175.358 174.990 -0.021 0.000 1.257 300 C CA -0.558 58.474 59.018 0.024 0.000 1.695 300 C CB -0.487 27.275 27.740 0.038 0.000 1.958 300 C HN 0.246 nan 8.230 nan 0.000 0.619 301 S N 0.000 115.672 115.700 -0.047 0.000 2.498 301 S HA 0.000 4.470 4.470 0.001 0.000 0.327 301 S CA 0.000 58.168 58.200 -0.054 0.000 1.107 301 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 301 S HN 0.000 nan 8.310 nan 0.000 0.517