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 2v20_1_A DATA FIRST_RESID 1 DATA SEQUENCE PETLVKVKDA EDQLcRTSHR PcRVGYIELD LNSGKILESF RPEERFPMMS DATA SEQUENCE TFKVLLcGAV LSRIDAGQEQ LGRRIHYSQN DLVKYSPVTE KHLTDGMTVR DATA SEQUENCE ELcSAAITMS DNTAANLLLT TIGGPKELTA FLHNMGDHVT RLDRWEPELN DATA SEQUENCE EAIPNDERDT TMPVAMATTL RKLLTGELLT LASRQQLIDW MEADKVAGPL DATA SEQUENCE LRSALPAGWF IADKSGAGRR GSRGIIAALG PDGKPSRIVV IYTTGSRKKT DATA SEQUENCE DERNRQIAEI GASLIKHWG 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.247 177.300 -0.088 0.000 1.155 1 P CA 0.000 63.080 63.100 -0.034 0.000 0.800 1 P CB 0.000 31.684 31.700 -0.026 0.000 0.726 2 E N 1.009 121.086 120.200 -0.205 0.000 2.085 2 E HA -0.100 4.277 4.350 0.044 0.000 0.194 2 E C 1.592 178.068 176.600 -0.207 0.000 0.994 2 E CA 2.283 58.510 56.400 -0.289 0.000 0.801 2 E CB -0.637 28.650 29.700 -0.689 0.000 0.743 2 E HN 0.433 nan 8.360 nan 0.000 0.453 3 T N 0.833 115.281 114.554 -0.177 0.000 2.867 3 T HA -0.059 4.317 4.350 0.044 0.000 0.268 3 T C 1.797 176.414 174.700 -0.139 0.000 1.057 3 T CA 0.743 62.776 62.100 -0.111 0.000 1.136 3 T CB -0.133 68.713 68.868 -0.036 0.000 0.874 3 T HN 0.073 nan 8.240 nan 0.000 0.466 4 L N 0.640 121.835 121.223 -0.046 0.000 2.109 4 L HA -0.039 4.327 4.340 0.044 0.000 0.207 4 L C 2.624 179.458 176.870 -0.060 0.000 1.086 4 L CA 0.652 55.492 54.840 -0.000 0.000 0.760 4 L CB -0.697 41.444 42.059 0.136 0.000 0.910 4 L HN 0.143 nan 8.230 nan 0.000 0.437 5 V N 0.248 120.130 119.914 -0.054 0.000 2.287 5 V HA -0.299 3.848 4.120 0.044 0.000 0.248 5 V C 2.605 178.637 176.094 -0.102 0.000 1.053 5 V CA 1.970 64.238 62.300 -0.053 0.000 1.027 5 V CB -0.514 31.282 31.823 -0.044 0.000 0.646 5 V HN 0.373 nan 8.190 nan 0.000 0.447 6 K N 0.500 120.822 120.400 -0.129 0.000 2.057 6 K HA -0.132 4.214 4.320 0.044 0.000 0.207 6 K C 1.859 178.315 176.600 -0.240 0.000 1.049 6 K CA 1.724 57.919 56.287 -0.154 0.000 0.931 6 K CB -0.792 31.627 32.500 -0.135 0.000 0.714 6 K HN 0.288 nan 8.250 nan 0.000 0.440 7 V N 0.958 120.657 119.914 -0.359 0.000 2.343 7 V HA -0.224 3.923 4.120 0.044 0.000 0.247 7 V C 2.336 178.058 176.094 -0.619 0.000 1.051 7 V CA 2.104 64.076 62.300 -0.547 0.000 1.036 7 V CB -0.540 30.842 31.823 -0.736 0.000 0.654 7 V HN 0.352 nan 8.190 nan 0.000 0.451 8 K N 0.945 121.028 120.400 -0.530 0.000 2.097 8 K HA -0.198 4.149 4.320 0.044 0.000 0.205 8 K C 1.780 178.309 176.600 -0.118 0.000 1.050 8 K CA 1.978 58.107 56.287 -0.262 0.000 0.938 8 K CB -0.641 31.874 32.500 0.026 0.000 0.718 8 K HN 0.531 nan 8.250 nan 0.000 0.442 9 D N -0.400 119.931 120.400 -0.116 0.000 2.117 9 D HA -0.106 4.560 4.640 0.044 0.000 0.197 9 D C 1.642 177.895 176.300 -0.078 0.000 0.987 9 D CA 1.563 55.520 54.000 -0.072 0.000 0.829 9 D CB -0.192 40.568 40.800 -0.066 0.000 0.961 9 D HN 0.259 nan 8.370 nan 0.000 0.460 10 A N 0.432 123.180 122.820 -0.121 0.000 1.883 10 A HA -0.258 4.089 4.320 0.044 0.000 0.217 10 A C 2.217 179.759 177.584 -0.070 0.000 1.186 10 A CA 2.006 53.979 52.037 -0.106 0.000 0.624 10 A CB -0.964 17.944 19.000 -0.153 0.000 0.822 10 A HN 0.463 nan 8.150 nan 0.000 0.444 11 E N -0.451 119.701 120.200 -0.081 0.000 2.077 11 E HA -0.243 4.133 4.350 0.044 0.000 0.193 11 E C 1.410 178.023 176.600 0.023 0.000 0.989 11 E CA 1.366 57.769 56.400 0.006 0.000 0.800 11 E CB -0.149 29.597 29.700 0.076 0.000 0.746 11 E HN 0.539 nan 8.360 nan 0.000 0.452 12 D N 0.316 120.723 120.400 0.011 0.000 2.104 12 D HA -0.213 4.454 4.640 0.044 0.000 0.194 12 D C 1.908 178.206 176.300 -0.004 0.000 0.994 12 D CA 1.105 55.113 54.000 0.012 0.000 0.830 12 D CB -0.359 40.447 40.800 0.010 0.000 0.959 12 D HN 0.287 nan 8.370 nan 0.000 0.452 13 Q N -0.101 119.690 119.800 -0.015 0.000 2.050 13 Q HA -0.079 4.288 4.340 0.044 0.000 0.202 13 Q C 2.305 178.296 176.000 -0.015 0.000 0.980 13 Q CA 0.856 56.648 55.803 -0.018 0.000 0.840 13 Q CB -0.043 28.680 28.738 -0.025 0.000 0.898 13 Q HN 0.280 nan 8.270 nan 0.000 0.424 14 L N -0.785 120.432 121.223 -0.010 0.000 2.291 14 L HA -0.117 4.250 4.340 0.044 0.000 0.214 14 L C 1.907 178.776 176.870 -0.002 0.000 1.120 14 L CA 0.319 55.157 54.840 -0.002 0.000 0.799 14 L CB 0.082 42.148 42.059 0.011 0.000 0.925 14 L HN 0.389 nan 8.230 nan 0.000 0.446 15 c N -1.763 116.834 118.600 -0.004 0.000 3.230 15 c HA 0.128 4.725 4.570 0.044 0.000 0.300 15 c C 2.591 176.644 174.090 -0.061 0.000 1.292 15 c CA -0.596 55.724 56.329 -0.016 0.000 1.707 15 c CB -0.237 42.282 42.510 0.017 0.000 2.181 15 c HN 0.390 nan 8.230 nan 0.000 0.655 16 R N 1.700 122.167 120.500 -0.054 0.000 2.119 16 R HA -0.175 4.191 4.340 0.044 0.000 0.246 16 R C 1.843 178.043 176.300 -0.167 0.000 1.146 16 R CA 2.170 58.225 56.100 -0.075 0.000 0.962 16 R CB -0.615 29.660 30.300 -0.040 0.000 0.863 16 R HN 0.689 nan 8.270 nan 0.000 0.442 17 T N -2.505 111.948 114.554 -0.169 0.000 3.186 17 T HA 0.102 4.479 4.350 0.044 0.000 0.257 17 T C 1.447 175.939 174.700 -0.347 0.000 1.029 17 T CA 0.288 62.243 62.100 -0.242 0.000 0.916 17 T CB 0.507 69.339 68.868 -0.060 0.000 1.041 17 T HN 0.177 nan 8.240 nan 0.000 0.562 18 S N 1.241 116.742 115.700 -0.331 0.000 2.395 18 S HA -0.114 4.383 4.470 0.044 0.000 0.225 18 S C 1.079 175.598 174.600 -0.134 0.000 1.027 18 S CA 0.406 58.503 58.200 -0.172 0.000 0.965 18 S CB -0.833 62.320 63.200 -0.078 0.000 0.812 18 S HN 0.673 nan 8.310 nan 0.000 0.482 19 H N 2.519 121.599 119.070 0.016 0.000 2.690 19 H HA -0.157 4.426 4.556 0.044 0.000 0.309 19 H C 0.292 175.627 175.328 0.011 0.000 1.138 19 H CA 1.532 57.587 56.048 0.012 0.000 1.142 19 H CB -1.964 27.804 29.762 0.010 0.000 1.410 19 H HN 0.874 nan 8.280 nan 0.000 0.409 20 R N -2.316 118.217 120.500 0.056 0.000 2.728 20 R HA 0.544 4.911 4.340 0.044 0.000 0.274 20 R C -3.492 172.817 176.300 0.015 0.000 1.030 20 R CA -1.928 54.196 56.100 0.040 0.000 0.876 20 R CB 0.863 31.188 30.300 0.041 0.000 1.259 20 R HN -0.201 nan 8.270 nan 0.000 0.468 21 P HA 0.104 nan 4.420 nan 0.000 0.264 21 P C -0.859 176.442 177.300 0.001 0.000 1.193 21 P CA -0.316 62.780 63.100 -0.006 0.000 0.763 21 P CB 0.529 32.214 31.700 -0.025 0.000 0.810 22 c N 4.811 123.418 118.600 0.012 0.000 2.891 22 c HA 0.798 5.394 4.570 0.044 0.000 0.342 22 c C -1.275 172.865 174.090 0.084 0.000 1.126 22 c CA -0.352 56.004 56.329 0.046 0.000 1.322 22 c CB 0.724 43.254 42.510 0.033 0.000 1.763 22 c HN 0.890 nan 8.230 nan 0.000 0.491 23 R N 3.786 124.383 120.500 0.163 0.000 2.712 23 R HA 0.850 5.216 4.340 0.044 0.000 0.272 23 R C -2.151 174.422 176.300 0.455 0.000 1.032 23 R CA -0.836 55.428 56.100 0.274 0.000 0.874 23 R CB 1.231 31.651 30.300 0.200 0.000 1.256 23 R HN 0.397 nan 8.270 nan 0.000 0.468 24 V N 0.119 120.328 119.914 0.492 0.000 2.680 24 V HA 0.816 4.963 4.120 0.044 0.000 0.309 24 V C -0.054 176.352 176.094 0.519 0.000 1.052 24 V CA -0.427 62.095 62.300 0.370 0.000 0.908 24 V CB 2.075 33.968 31.823 0.116 0.000 1.001 24 V HN 0.944 nan 8.190 nan 0.000 0.431 25 G N 2.027 110.861 108.800 0.056 0.000 2.542 25 G HA2 0.662 4.649 3.960 0.044 0.000 0.311 25 G HA3 0.662 4.649 3.960 0.044 0.000 0.311 25 G C -2.109 172.863 174.900 0.119 0.000 1.298 25 G CA -0.499 44.662 45.100 0.102 0.000 0.973 25 G HN 0.684 nan 8.290 nan 0.000 0.487 26 Y N 1.733 122.102 120.300 0.115 0.000 2.479 26 Y HA 0.742 5.319 4.550 0.045 0.000 0.338 26 Y C -1.620 174.329 175.900 0.082 0.000 1.055 26 Y CA -1.441 56.687 58.100 0.047 0.000 1.023 26 Y CB 1.817 40.292 38.460 0.026 0.000 1.287 26 Y HN 0.670 nan 8.280 nan 0.000 0.447 27 I N 4.658 124.908 120.570 -0.534 0.000 2.802 27 I HA 0.478 4.674 4.170 0.044 0.000 0.298 27 I C -1.774 173.913 176.117 -0.717 0.000 1.176 27 I CA -0.587 60.325 61.300 -0.645 0.000 1.025 27 I CB 2.154 40.019 38.000 -0.226 0.000 1.243 27 I HN 0.815 nan 8.210 nan 0.000 0.424 28 E N 7.238 127.086 120.200 -0.587 0.000 2.218 28 E HA 0.547 4.923 4.350 0.044 0.000 0.263 28 E C -1.974 174.516 176.600 -0.183 0.000 0.879 28 E CA -0.615 55.611 56.400 -0.289 0.000 0.762 28 E CB 1.564 31.146 29.700 -0.196 0.000 1.166 28 E HN 0.544 nan 8.360 nan 0.000 0.415 29 L N 3.137 124.291 121.223 -0.116 0.000 2.342 29 L HA 0.412 4.778 4.340 0.044 0.000 0.271 29 L C -0.232 176.591 176.870 -0.078 0.000 1.008 29 L CA -1.152 53.637 54.840 -0.085 0.000 0.818 29 L CB 1.832 43.861 42.059 -0.051 0.000 1.296 29 L HN 0.637 nan 8.230 nan 0.000 0.427 30 D N 0.864 121.217 120.400 -0.079 0.000 2.383 30 D HA 0.090 4.756 4.640 0.044 0.000 0.252 30 D C 0.760 177.039 176.300 -0.034 0.000 1.166 30 D CA -0.344 53.615 54.000 -0.068 0.000 0.879 30 D CB 1.207 41.965 40.800 -0.069 0.000 1.164 30 D HN 0.387 nan 8.370 nan 0.000 0.462 31 L N 4.899 126.112 121.223 -0.015 0.000 2.093 31 L HA -0.091 4.275 4.340 0.044 0.000 0.208 31 L C 1.686 178.548 176.870 -0.013 0.000 1.085 31 L CA 1.667 56.506 54.840 -0.002 0.000 0.755 31 L CB -0.818 41.249 42.059 0.013 0.000 0.904 31 L HN 0.690 nan 8.230 nan 0.000 0.435 32 N N -1.244 117.445 118.700 -0.020 0.000 2.080 32 N HA -0.191 4.575 4.740 0.044 0.000 0.189 32 N C 1.784 177.282 175.510 -0.021 0.000 1.036 32 N CA 1.723 54.759 53.050 -0.022 0.000 0.846 32 N CB 0.006 38.478 38.487 -0.025 0.000 1.015 32 N HN 0.540 nan 8.380 nan 0.000 0.423 33 S N -1.283 114.402 115.700 -0.025 0.000 2.458 33 S HA 0.241 4.737 4.470 0.044 0.000 0.223 33 S C 1.552 176.138 174.600 -0.023 0.000 1.019 33 S CA 0.922 59.107 58.200 -0.024 0.000 0.937 33 S CB 0.200 63.383 63.200 -0.027 0.000 0.788 33 S HN 0.605 nan 8.310 nan 0.000 0.511 34 G N 1.447 110.232 108.800 -0.025 0.000 2.176 34 G HA2 -0.317 3.670 3.960 0.044 0.000 0.253 34 G HA3 -0.317 3.670 3.960 0.044 0.000 0.253 34 G C 0.028 174.909 174.900 -0.032 0.000 0.979 34 G CA 0.314 45.399 45.100 -0.025 0.000 0.641 34 G HN 0.765 nan 8.290 nan 0.000 0.530 35 K N 0.926 121.304 120.400 -0.037 0.000 2.472 35 K HA 0.300 4.647 4.320 0.044 0.000 0.280 35 K C 0.798 177.365 176.600 -0.054 0.000 1.028 35 K CA -0.311 55.951 56.287 -0.042 0.000 1.045 35 K CB -0.014 32.460 32.500 -0.044 0.000 0.902 35 K HN 0.317 nan 8.250 nan 0.000 0.478 36 I N 7.170 127.709 120.570 -0.052 0.000 2.505 36 I HA -0.091 4.106 4.170 0.044 0.000 0.287 36 I C 1.194 177.269 176.117 -0.070 0.000 1.104 36 I CA -0.077 61.183 61.300 -0.066 0.000 1.387 36 I CB 0.492 38.459 38.000 -0.056 0.000 1.404 36 I HN 0.676 nan 8.210 nan 0.000 0.528 37 L N 6.000 127.167 121.223 -0.093 0.000 2.168 37 L HA 0.114 4.481 4.340 0.044 0.000 0.203 37 L C 0.545 177.377 176.870 -0.063 0.000 1.078 37 L CA 0.783 55.571 54.840 -0.087 0.000 0.780 37 L CB -0.186 41.799 42.059 -0.124 0.000 0.939 37 L HN 0.710 nan 8.230 nan 0.000 0.451 38 E N -0.955 119.193 120.200 -0.087 0.000 2.388 38 E HA 0.506 4.883 4.350 0.044 0.000 0.281 38 E C -1.195 175.328 176.600 -0.128 0.000 1.046 38 E CA -0.798 55.579 56.400 -0.038 0.000 0.825 38 E CB 1.781 31.521 29.700 0.067 0.000 1.243 38 E HN -0.022 nan 8.360 nan 0.000 0.438 39 S N 0.901 116.599 115.700 -0.002 0.000 2.565 39 S HA 0.767 5.264 4.470 0.044 0.000 0.269 39 S C -1.646 173.095 174.600 0.236 0.000 1.153 39 S CA -0.953 57.252 58.200 0.008 0.000 0.835 39 S CB 1.580 64.764 63.200 -0.027 0.000 1.122 39 S HN 0.652 nan 8.310 nan 0.000 0.462 40 F N 2.113 122.131 119.950 0.112 0.000 2.653 40 F HA 0.599 5.152 4.527 0.043 0.000 0.327 40 F C 0.234 176.127 175.800 0.155 0.000 1.195 40 F CA -0.402 57.690 58.000 0.152 0.000 0.993 40 F CB 1.426 40.554 39.000 0.213 0.000 1.259 40 F HN 0.927 nan 8.300 nan 0.000 0.478 41 R N 4.298 124.702 120.500 -0.159 0.000 3.333 41 R HA -0.151 4.216 4.340 0.044 0.000 0.256 41 R C -2.191 174.199 176.300 0.150 0.000 1.010 41 R CA 0.603 56.697 56.100 -0.010 0.000 0.680 41 R CB -1.309 29.054 30.300 0.105 0.000 1.102 41 R HN 0.503 nan 8.270 nan 0.000 0.440 42 P HA -0.171 nan 4.420 nan 0.000 0.220 42 P C 0.196 177.557 177.300 0.102 0.000 1.148 42 P CA 1.340 64.496 63.100 0.092 0.000 0.803 42 P CB 0.249 31.970 31.700 0.036 0.000 0.782 43 E N -0.156 120.088 120.200 0.073 0.000 2.585 43 E HA 0.165 4.541 4.350 0.044 0.000 0.206 43 E C -0.023 176.606 176.600 0.047 0.000 1.007 43 E CA -0.134 56.299 56.400 0.055 0.000 1.028 43 E CB 0.437 30.149 29.700 0.019 0.000 1.087 43 E HN 0.474 nan 8.360 nan 0.000 0.455 44 E N 1.192 121.447 120.200 0.092 0.000 2.248 44 E HA 0.354 4.731 4.350 0.044 0.000 0.272 44 E C -0.125 176.461 176.600 -0.024 0.000 1.008 44 E CA -0.623 55.771 56.400 -0.010 0.000 0.856 44 E CB 1.631 31.291 29.700 -0.066 0.000 1.120 44 E HN -0.047 nan 8.360 nan 0.000 0.397 45 R N 1.387 121.767 120.500 -0.200 0.000 2.357 45 R HA 0.422 4.788 4.340 0.044 0.000 0.296 45 R C -0.868 175.170 176.300 -0.437 0.000 1.052 45 R CA -0.112 55.884 56.100 -0.174 0.000 0.988 45 R CB 0.555 30.779 30.300 -0.126 0.000 1.025 45 R HN 0.329 nan 8.270 nan 0.000 0.469 46 F N 2.290 122.137 119.950 -0.172 0.000 2.578 46 F HA 0.353 4.906 4.527 0.043 0.000 0.311 46 F C -2.068 173.559 175.800 -0.288 0.000 1.094 46 F CA -2.845 55.023 58.000 -0.221 0.000 0.923 46 F CB 1.956 40.759 39.000 -0.329 0.000 1.230 46 F HN 0.315 nan 8.300 nan 0.000 0.450 47 P HA 0.167 nan 4.420 nan 0.000 0.268 47 P C 0.567 177.835 177.300 -0.054 0.000 1.204 47 P CA 0.119 63.209 63.100 -0.015 0.000 0.768 47 P CB 0.620 32.344 31.700 0.041 0.000 0.842 48 M N 2.093 121.675 119.600 -0.029 0.000 2.175 48 M HA -0.132 4.374 4.480 0.044 0.000 0.264 48 M C 0.990 177.443 176.300 0.255 0.000 1.063 48 M CA 1.597 56.959 55.300 0.103 0.000 1.119 48 M CB -0.455 32.232 32.600 0.146 0.000 1.377 48 M HN 0.451 nan 8.290 nan 0.000 0.415 49 M N -1.739 117.976 119.600 0.191 0.000 7.319 49 M HA -0.361 4.145 4.480 0.044 0.000 0.104 49 M C 1.012 177.508 176.300 0.327 0.000 0.480 49 M CA 1.294 56.722 55.300 0.213 0.000 1.311 49 M CB -1.393 31.315 32.600 0.180 0.000 0.421 49 M HN 0.016 nan 8.290 nan 0.000 0.263 50 S N -0.125 115.714 115.700 0.232 0.000 2.603 50 S HA -0.052 4.444 4.470 0.044 0.000 0.229 50 S C 1.583 176.232 174.600 0.082 0.000 0.972 50 S CA 1.278 59.572 58.200 0.156 0.000 0.935 50 S CB -0.707 62.535 63.200 0.069 0.000 0.769 50 S HN 0.780 nan 8.310 nan 0.000 0.536 51 T N 0.337 114.995 114.554 0.174 0.000 2.962 51 T HA -0.128 4.249 4.350 0.044 0.000 0.270 51 T C 1.569 176.361 174.700 0.154 0.000 1.088 51 T CA 0.858 63.049 62.100 0.151 0.000 1.127 51 T CB -0.844 68.170 68.868 0.243 0.000 0.883 51 T HN 0.566 nan 8.240 nan 0.000 0.493 52 F N 1.910 121.914 119.950 0.090 0.000 2.373 52 F HA 0.192 4.745 4.527 0.042 0.000 0.300 52 F C 1.863 177.686 175.800 0.039 0.000 1.080 52 F CA 0.439 58.476 58.000 0.061 0.000 1.417 52 F CB -0.519 38.499 39.000 0.030 0.000 1.070 52 F HN 0.061 nan 8.300 nan 0.000 0.546 53 K N 0.709 120.690 120.400 -0.698 0.000 2.217 53 K HA -0.029 4.318 4.320 0.044 0.000 0.202 53 K C 2.048 178.465 176.600 -0.305 0.000 1.051 53 K CA 1.100 56.920 56.287 -0.777 0.000 0.952 53 K CB -0.237 31.894 32.500 -0.615 0.000 0.736 53 K HN 0.276 nan 8.250 nan 0.000 0.453 54 V N 1.219 121.053 119.914 -0.133 0.000 2.307 54 V HA -0.233 3.914 4.120 0.044 0.000 0.245 54 V C 1.983 178.101 176.094 0.041 0.000 1.045 54 V CA 1.461 63.760 62.300 -0.001 0.000 1.024 54 V CB -0.326 31.529 31.823 0.053 0.000 0.651 54 V HN 0.177 nan 8.190 nan 0.000 0.449 55 L N -0.722 120.544 121.223 0.072 0.000 2.046 55 L HA -0.159 4.207 4.340 0.044 0.000 0.208 55 L C 2.247 179.164 176.870 0.079 0.000 1.077 55 L CA 1.639 56.566 54.840 0.145 0.000 0.747 55 L CB -1.300 40.885 42.059 0.210 0.000 0.896 55 L HN 0.313 nan 8.230 nan 0.000 0.432 56 L N -0.732 120.499 121.223 0.013 0.000 1.989 56 L HA -0.248 4.119 4.340 0.044 0.000 0.211 56 L C 2.500 179.302 176.870 -0.115 0.000 1.071 56 L CA 1.840 56.651 54.840 -0.049 0.000 0.749 56 L CB -0.940 41.056 42.059 -0.104 0.000 0.890 56 L HN 0.303 nan 8.230 nan 0.000 0.431 57 c N 0.264 118.806 118.600 -0.097 0.000 2.419 57 c HA -0.033 4.564 4.570 0.044 0.000 0.281 57 c C 2.778 176.884 174.090 0.026 0.000 1.336 57 c CA 0.445 56.750 56.329 -0.040 0.000 1.770 57 c CB -2.023 40.467 42.510 -0.033 0.000 1.929 57 c HN 0.800 nan 8.230 nan 0.000 0.509 58 G N 0.715 109.526 108.800 0.018 0.000 2.446 58 G HA2 -0.139 3.847 3.960 0.044 0.000 0.217 58 G HA3 -0.139 3.847 3.960 0.044 0.000 0.217 58 G C 1.894 176.627 174.900 -0.279 0.000 1.168 58 G CA 1.137 46.247 45.100 0.017 0.000 0.771 58 G HN 0.605 nan 8.290 nan 0.000 0.551 59 A N -0.077 122.325 122.820 -0.697 0.000 1.902 59 A HA 0.076 4.422 4.320 0.044 0.000 0.217 59 A C 2.622 179.910 177.584 -0.493 0.000 1.181 59 A CA 1.900 53.213 52.037 -1.207 0.000 0.623 59 A CB -0.619 17.800 19.000 -0.968 0.000 0.818 59 A HN 0.283 nan 8.150 nan 0.000 0.443 60 V N 0.006 119.763 119.914 -0.260 0.000 2.343 60 V HA -0.247 3.900 4.120 0.044 0.000 0.247 60 V C 2.554 178.616 176.094 -0.053 0.000 1.051 60 V CA 1.951 64.180 62.300 -0.118 0.000 1.036 60 V CB -0.733 31.051 31.823 -0.065 0.000 0.654 60 V HN 0.569 nan 8.190 nan 0.000 0.451 61 L N -0.167 121.047 121.223 -0.015 0.000 2.093 61 L HA -0.154 4.212 4.340 0.044 0.000 0.208 61 L C 2.719 179.598 176.870 0.015 0.000 1.085 61 L CA 1.704 56.565 54.840 0.035 0.000 0.755 61 L CB -0.639 41.463 42.059 0.071 0.000 0.904 61 L HN 0.386 nan 8.230 nan 0.000 0.435 62 S N 0.044 115.735 115.700 -0.015 0.000 2.370 62 S HA -0.211 4.286 4.470 0.044 0.000 0.226 62 S C 2.150 176.766 174.600 0.027 0.000 1.033 62 S CA 1.403 59.629 58.200 0.044 0.000 1.011 62 S CB -0.073 63.212 63.200 0.141 0.000 0.852 62 S HN 0.339 nan 8.310 nan 0.000 0.457 63 R N 0.214 120.703 120.500 -0.018 0.000 2.075 63 R HA 0.069 4.435 4.340 0.044 0.000 0.232 63 R C 2.320 178.628 176.300 0.013 0.000 1.126 63 R CA 1.679 57.779 56.100 -0.001 0.000 0.963 63 R CB -0.469 29.818 30.300 -0.021 0.000 0.858 63 R HN 0.469 nan 8.270 nan 0.000 0.435 64 I N 1.070 121.649 120.570 0.014 0.000 2.208 64 I HA -0.290 3.907 4.170 0.044 0.000 0.245 64 I C 1.498 177.629 176.117 0.024 0.000 1.097 64 I CA 1.274 62.587 61.300 0.023 0.000 1.363 64 I CB -0.322 37.697 38.000 0.032 0.000 1.051 64 I HN 0.119 nan 8.210 nan 0.000 0.413 65 D N 1.114 121.531 120.400 0.027 0.000 2.144 65 D HA -0.115 4.551 4.640 0.044 0.000 0.199 65 D C 2.043 178.361 176.300 0.029 0.000 0.984 65 D CA 1.449 55.466 54.000 0.029 0.000 0.834 65 D CB -0.109 40.714 40.800 0.038 0.000 0.955 65 D HN 0.350 nan 8.370 nan 0.000 0.465 66 A N -0.144 122.695 122.820 0.033 0.000 2.238 66 A HA 0.374 4.720 4.320 0.044 0.000 0.208 66 A C 1.701 179.301 177.584 0.026 0.000 1.177 66 A CA 0.921 52.977 52.037 0.033 0.000 0.804 66 A CB -0.470 18.554 19.000 0.040 0.000 0.823 66 A HN 0.227 nan 8.150 nan 0.000 0.482 67 G N -0.704 108.110 108.800 0.023 0.000 2.225 67 G HA2 -0.332 3.655 3.960 0.044 0.000 0.267 67 G HA3 -0.332 3.655 3.960 0.044 0.000 0.267 67 G C 0.514 175.426 174.900 0.021 0.000 1.024 67 G CA 0.771 45.883 45.100 0.020 0.000 0.784 67 G HN 0.649 nan 8.290 nan 0.000 0.507 68 Q N -1.110 118.702 119.800 0.021 0.000 2.282 68 Q HA 0.369 4.735 4.340 0.044 0.000 0.206 68 Q C 0.708 176.719 176.000 0.018 0.000 0.878 68 Q CA 0.826 56.641 55.803 0.020 0.000 0.944 68 Q CB 0.761 29.512 28.738 0.021 0.000 1.100 68 Q HN 0.562 nan 8.270 nan 0.000 0.509 69 E N 0.062 120.272 120.200 0.018 0.000 2.407 69 E HA 0.275 4.652 4.350 0.044 0.000 0.279 69 E C -1.852 174.762 176.600 0.023 0.000 1.012 69 E CA -0.482 55.929 56.400 0.019 0.000 0.800 69 E CB 1.394 31.102 29.700 0.013 0.000 1.276 69 E HN -0.149 nan 8.360 nan 0.000 0.452 70 Q N 1.789 121.605 119.800 0.026 0.000 2.347 70 Q HA 0.461 4.827 4.340 0.044 0.000 0.271 70 Q C 0.319 176.342 176.000 0.039 0.000 1.064 70 Q CA -0.434 55.387 55.803 0.030 0.000 0.800 70 Q CB 1.967 30.721 28.738 0.026 0.000 1.304 70 Q HN 0.636 nan 8.270 nan 0.000 0.438 71 L N 0.525 121.778 121.223 0.051 0.000 2.079 71 L HA -0.142 4.225 4.340 0.044 0.000 0.210 71 L C 1.639 178.543 176.870 0.057 0.000 1.081 71 L CA 1.773 56.658 54.840 0.075 0.000 0.752 71 L CB -0.164 41.945 42.059 0.084 0.000 0.896 71 L HN 0.947 nan 8.230 nan 0.000 0.433 72 G N -0.842 107.982 108.800 0.039 0.000 2.920 72 G HA2 -0.094 3.893 3.960 0.044 0.000 0.208 72 G HA3 -0.094 3.893 3.960 0.044 0.000 0.208 72 G C 0.829 175.742 174.900 0.022 0.000 1.159 72 G CA -0.442 44.675 45.100 0.028 0.000 0.784 72 G HN 0.182 nan 8.290 nan 0.000 0.535 73 R N 0.754 121.269 120.500 0.024 0.000 2.449 73 R HA 0.233 4.600 4.340 0.044 0.000 0.296 73 R C 0.166 176.477 176.300 0.018 0.000 1.047 73 R CA -0.468 55.646 56.100 0.024 0.000 1.018 73 R CB 0.280 30.595 30.300 0.026 0.000 0.962 73 R HN 0.133 nan 8.270 nan 0.000 0.428 74 R N 4.708 125.220 120.500 0.019 0.000 2.297 74 R HA 0.289 4.655 4.340 0.044 0.000 0.308 74 R C -0.733 175.582 176.300 0.025 0.000 1.029 74 R CA -0.351 55.751 56.100 0.003 0.000 0.929 74 R CB 0.722 31.018 30.300 -0.006 0.000 1.046 74 R HN 0.584 nan 8.270 nan 0.000 0.461 75 I N 3.998 124.576 120.570 0.014 0.000 2.355 75 I HA 0.228 4.424 4.170 0.044 0.000 0.288 75 I C -0.545 175.598 176.117 0.043 0.000 0.999 75 I CA -0.757 60.588 61.300 0.076 0.000 1.163 75 I CB 1.562 39.627 38.000 0.107 0.000 1.316 75 I HN 0.634 nan 8.210 nan 0.000 0.454 76 H N 5.539 124.649 119.070 0.066 0.000 2.527 76 H HA 0.474 5.057 4.556 0.044 0.000 0.321 76 H C -0.952 174.400 175.328 0.040 0.000 1.087 76 H CA 0.045 56.066 56.048 -0.046 0.000 1.337 76 H CB 0.911 30.631 29.762 -0.071 0.000 1.440 76 H HN 0.465 nan 8.280 nan 0.000 0.490 77 Y N -0.384 119.982 120.300 0.111 0.000 2.634 77 Y HA 0.619 5.195 4.550 0.044 0.000 0.340 77 Y C -0.199 175.737 175.900 0.061 0.000 1.058 77 Y CA -1.458 56.681 58.100 0.064 0.000 1.081 77 Y CB 0.944 39.423 38.460 0.031 0.000 1.295 77 Y HN 0.495 nan 8.280 nan 0.000 0.487 78 S N -0.089 115.744 115.700 0.222 0.000 2.651 78 S HA 0.209 4.706 4.470 0.044 0.000 0.291 78 S C 0.763 175.450 174.600 0.145 0.000 1.141 78 S CA -0.288 57.980 58.200 0.114 0.000 1.027 78 S CB 1.356 64.600 63.200 0.072 0.000 1.043 78 S HN 0.839 nan 8.310 nan 0.000 0.530 79 Q N 3.067 122.915 119.800 0.081 0.000 2.234 79 Q HA -0.129 4.238 4.340 0.044 0.000 0.206 79 Q C 1.410 177.447 176.000 0.061 0.000 0.980 79 Q CA 2.323 58.172 55.803 0.076 0.000 0.869 79 Q CB -0.769 27.993 28.738 0.040 0.000 0.912 79 Q HN 0.727 nan 8.270 nan 0.000 0.436 80 N N 0.621 119.347 118.700 0.044 0.000 2.289 80 N HA -0.159 4.608 4.740 0.044 0.000 0.184 80 N C 0.678 176.197 175.510 0.015 0.000 1.016 80 N CA 1.496 54.558 53.050 0.020 0.000 0.872 80 N CB -0.219 38.272 38.487 0.006 0.000 0.973 80 N HN 0.353 nan 8.380 nan 0.000 0.433 81 D N -0.273 120.153 120.400 0.042 0.000 2.269 81 D HA -0.023 4.644 4.640 0.044 0.000 0.208 81 D C 0.142 176.447 176.300 0.008 0.000 0.963 81 D CA 0.261 54.273 54.000 0.019 0.000 0.864 81 D CB 0.095 40.923 40.800 0.047 0.000 0.936 81 D HN 0.331 nan 8.370 nan 0.000 0.505 82 L N 1.603 122.847 121.223 0.034 0.000 2.410 82 L HA 0.104 4.471 4.340 0.044 0.000 0.273 82 L C 0.554 177.433 176.870 0.016 0.000 1.152 82 L CA -0.339 54.514 54.840 0.022 0.000 0.855 82 L CB 0.951 43.038 42.059 0.046 0.000 1.129 82 L HN -0.162 nan 8.230 nan 0.000 0.463 83 V N 0.736 120.659 119.914 0.016 0.000 3.181 83 V HA 0.522 4.668 4.120 0.044 0.000 0.314 83 V C -0.330 175.793 176.094 0.047 0.000 1.173 83 V CA -1.375 60.946 62.300 0.034 0.000 1.052 83 V CB 1.674 33.527 31.823 0.050 0.000 1.123 83 V HN 0.775 nan 8.190 nan 0.000 0.454 84 K N 0.604 121.046 120.400 0.070 0.000 2.524 84 K HA 0.105 4.451 4.320 0.044 0.000 0.279 84 K C -0.417 176.284 176.600 0.168 0.000 0.993 84 K CA 0.258 56.605 56.287 0.101 0.000 1.030 84 K CB -0.276 32.285 32.500 0.101 0.000 0.891 84 K HN 1.337 nan 8.250 nan 0.000 0.488 85 Y N 1.239 121.552 120.300 0.021 0.000 2.908 85 Y HA -0.255 4.321 4.550 0.043 0.000 0.107 85 Y C -1.290 174.617 175.900 0.012 0.000 1.948 85 Y CA 0.792 58.903 58.100 0.018 0.000 1.029 85 Y CB -1.401 37.072 38.460 0.020 0.000 1.668 85 Y HN 0.721 nan 8.280 nan 0.000 0.326 86 S N 5.849 121.351 115.700 -0.330 0.000 2.399 86 S HA 0.233 4.729 4.470 0.044 0.000 0.198 86 S C -1.442 172.986 174.600 -0.287 0.000 1.294 86 S CA -0.110 57.925 58.200 -0.275 0.000 1.237 86 S CB 0.996 64.129 63.200 -0.112 0.000 1.286 86 S HN 0.505 nan 8.310 nan 0.000 0.404 87 P HA -0.030 nan 4.420 nan 0.000 0.220 87 P C 1.190 178.409 177.300 -0.136 0.000 1.148 87 P CA 0.821 63.747 63.100 -0.290 0.000 0.803 87 P CB 0.162 31.646 31.700 -0.359 0.000 0.782 88 V N 0.244 120.092 119.914 -0.110 0.000 2.521 88 V HA -0.101 4.045 4.120 0.044 0.000 0.239 88 V C 2.843 179.011 176.094 0.123 0.000 1.053 88 V CA 2.218 64.533 62.300 0.024 0.000 1.073 88 V CB -1.896 29.929 31.823 0.003 0.000 0.746 88 V HN 0.185 nan 8.190 nan 0.000 0.476 89 T N 0.776 115.351 114.554 0.035 0.000 2.759 89 T HA -0.271 4.106 4.350 0.044 0.000 0.269 89 T C 1.609 176.427 174.700 0.196 0.000 1.042 89 T CA 1.820 63.981 62.100 0.101 0.000 1.140 89 T CB -0.574 68.203 68.868 -0.151 0.000 0.864 89 T HN 0.778 nan 8.240 nan 0.000 0.455 90 E N 1.502 121.743 120.200 0.068 0.000 2.409 90 E HA -0.092 4.285 4.350 0.044 0.000 0.198 90 E C 1.740 178.344 176.600 0.007 0.000 1.024 90 E CA 0.616 57.051 56.400 0.057 0.000 0.861 90 E CB -0.285 29.418 29.700 0.005 0.000 0.788 90 E HN 0.503 nan 8.360 nan 0.000 0.521 91 K N 0.109 120.481 120.400 -0.046 0.000 2.444 91 K HA 0.072 4.419 4.320 0.044 0.000 0.193 91 K C 0.338 176.630 176.600 -0.512 0.000 1.024 91 K CA 0.217 56.347 56.287 -0.261 0.000 1.077 91 K CB 0.317 32.614 32.500 -0.339 0.000 0.833 91 K HN 0.289 nan 8.250 nan 0.000 0.517 92 H N 0.017 119.118 119.070 0.053 0.000 2.637 92 H HA 0.152 4.736 4.556 0.046 0.000 0.245 92 H C 1.117 176.369 175.328 -0.126 0.000 1.190 92 H CA -0.131 55.922 56.048 0.008 0.000 0.934 92 H CB 0.394 30.187 29.762 0.052 0.000 1.950 92 H HN 0.034 nan 8.280 nan 0.000 0.614 93 L N -0.031 121.151 121.223 -0.069 0.000 2.083 93 L HA -0.133 4.234 4.340 0.044 0.000 0.209 93 L C 2.224 179.015 176.870 -0.131 0.000 1.083 93 L CA 1.452 56.166 54.840 -0.209 0.000 0.752 93 L CB -0.209 41.800 42.059 -0.083 0.000 0.899 93 L HN 0.179 nan 8.230 nan 0.000 0.433 94 T N -0.793 113.739 114.554 -0.035 0.000 2.732 94 T HA -0.130 4.247 4.350 0.044 0.000 0.261 94 T C 1.390 176.186 174.700 0.161 0.000 1.040 94 T CA 1.503 63.624 62.100 0.034 0.000 1.145 94 T CB -0.214 68.663 68.868 0.015 0.000 0.866 94 T HN 0.509 nan 8.240 nan 0.000 0.427 95 D N 0.731 121.191 120.400 0.101 0.000 2.348 95 D HA 0.230 4.897 4.640 0.044 0.000 0.211 95 D C 1.298 177.471 176.300 -0.211 0.000 0.998 95 D CA 0.661 54.726 54.000 0.108 0.000 0.873 95 D CB -0.492 40.370 40.800 0.103 0.000 0.925 95 D HN 0.468 nan 8.370 nan 0.000 0.524 96 G N 0.564 109.104 108.800 -0.433 0.000 2.752 96 G HA2 -0.200 3.787 3.960 0.044 0.000 0.234 96 G HA3 -0.200 3.787 3.960 0.044 0.000 0.234 96 G C -0.619 174.145 174.900 -0.226 0.000 1.367 96 G CA 0.122 44.842 45.100 -0.634 0.000 0.879 96 G HN 0.299 nan 8.290 nan 0.000 0.563 97 M N 0.484 120.021 119.600 -0.104 0.000 2.421 97 M HA 0.438 4.945 4.480 0.044 0.000 0.287 97 M C 0.537 176.800 176.300 -0.061 0.000 1.183 97 M CA -0.304 54.950 55.300 -0.077 0.000 0.916 97 M CB 2.685 35.278 32.600 -0.013 0.000 1.701 97 M HN 1.116 nan 8.290 nan 0.000 0.470 98 T N -0.916 113.596 114.554 -0.071 0.000 2.868 98 T HA 0.280 4.657 4.350 0.044 0.000 0.292 98 T C 1.200 175.879 174.700 -0.034 0.000 1.028 98 T CA -0.860 61.219 62.100 -0.034 0.000 1.059 98 T CB 0.879 69.738 68.868 -0.015 0.000 0.991 98 T HN 0.423 nan 8.240 nan 0.000 0.531 99 V N 1.699 121.605 119.914 -0.012 0.000 2.278 99 V HA -0.254 3.892 4.120 0.044 0.000 0.251 99 V C 2.997 179.077 176.094 -0.024 0.000 1.062 99 V CA 2.528 64.816 62.300 -0.019 0.000 1.038 99 V CB -1.067 30.762 31.823 0.010 0.000 0.646 99 V HN 0.984 nan 8.190 nan 0.000 0.447 100 R N -0.018 120.519 120.500 0.062 0.000 2.083 100 R HA -0.233 4.133 4.340 0.044 0.000 0.237 100 R C 2.303 178.617 176.300 0.023 0.000 1.137 100 R CA 2.278 58.485 56.100 0.178 0.000 0.951 100 R CB -0.298 30.134 30.300 0.219 0.000 0.851 100 R HN 0.642 nan 8.270 nan 0.000 0.434 101 E N 0.255 120.436 120.200 -0.032 0.000 2.153 101 E HA -0.174 4.202 4.350 0.044 0.000 0.194 101 E C 2.081 178.565 176.600 -0.193 0.000 0.988 101 E CA 1.216 57.556 56.400 -0.101 0.000 0.811 101 E CB -0.021 29.605 29.700 -0.123 0.000 0.746 101 E HN 0.383 nan 8.360 nan 0.000 0.466 102 L N -0.049 121.054 121.223 -0.199 0.000 2.072 102 L HA -0.183 4.184 4.340 0.044 0.000 0.205 102 L C 2.533 179.187 176.870 -0.361 0.000 1.079 102 L CA 0.629 55.328 54.840 -0.234 0.000 0.752 102 L CB -0.282 41.670 42.059 -0.179 0.000 0.906 102 L HN 0.294 nan 8.230 nan 0.000 0.436 103 c N -1.233 117.051 118.600 -0.527 0.000 2.429 103 c HA -0.174 4.423 4.570 0.044 0.000 0.277 103 c C 3.344 176.754 174.090 -1.134 0.000 1.262 103 c CA 1.330 57.099 56.329 -0.934 0.000 1.733 103 c CB -0.559 41.066 42.510 -1.475 0.000 2.010 103 c HN 0.572 nan 8.230 nan 0.000 0.483 104 S N 0.543 115.616 115.700 -1.045 0.000 2.359 104 S HA -0.178 4.319 4.470 0.044 0.000 0.224 104 S C 2.031 176.419 174.600 -0.353 0.000 1.035 104 S CA 1.860 59.656 58.200 -0.672 0.000 1.018 104 S CB -0.327 62.752 63.200 -0.201 0.000 0.876 104 S HN 0.625 nan 8.310 nan 0.000 0.448 105 A N 1.261 123.910 122.820 -0.285 0.000 1.873 105 A HA 0.234 4.581 4.320 0.044 0.000 0.215 105 A C 2.482 179.957 177.584 -0.182 0.000 1.186 105 A CA 1.862 53.789 52.037 -0.183 0.000 0.616 105 A CB -1.416 17.488 19.000 -0.160 0.000 0.823 105 A HN 0.764 nan 8.150 nan 0.000 0.442 106 A N -0.227 122.445 122.820 -0.247 0.000 1.902 106 A HA -0.062 4.285 4.320 0.044 0.000 0.217 106 A C 2.138 179.606 177.584 -0.194 0.000 1.181 106 A CA 1.635 53.542 52.037 -0.217 0.000 0.623 106 A CB -0.531 18.305 19.000 -0.274 0.000 0.818 106 A HN 0.504 nan 8.150 nan 0.000 0.443 107 I N -0.493 119.933 120.570 -0.241 0.000 2.296 107 I HA -0.144 4.053 4.170 0.044 0.000 0.242 107 I C 2.825 178.906 176.117 -0.059 0.000 1.087 107 I CA 1.702 62.917 61.300 -0.142 0.000 1.393 107 I CB -0.456 37.477 38.000 -0.113 0.000 1.093 107 I HN 0.514 nan 8.210 nan 0.000 0.421 108 T N -1.552 112.967 114.554 -0.059 0.000 2.942 108 T HA 0.004 4.381 4.350 0.044 0.000 0.265 108 T C 1.575 176.283 174.700 0.013 0.000 1.062 108 T CA 0.735 62.833 62.100 -0.003 0.000 1.139 108 T CB 0.137 69.014 68.868 0.016 0.000 0.883 108 T HN 0.045 nan 8.240 nan 0.000 0.468 109 M N 0.341 119.945 119.600 0.007 0.000 2.308 109 M HA 0.427 4.934 4.480 0.044 0.000 0.269 109 M C 1.164 177.567 176.300 0.172 0.000 1.040 109 M CA 0.075 55.416 55.300 0.068 0.000 1.024 109 M CB -0.155 32.450 32.600 0.008 0.000 1.465 109 M HN 0.397 nan 8.290 nan 0.000 0.517 110 S N 2.396 118.154 115.700 0.097 0.000 3.587 110 S HA -0.138 4.359 4.470 0.044 0.000 0.337 110 S C 0.128 174.870 174.600 0.237 0.000 1.119 110 S CA 0.461 58.750 58.200 0.148 0.000 0.976 110 S CB -1.272 62.015 63.200 0.145 0.000 0.922 110 S HN 0.647 nan 8.310 nan 0.000 0.503 111 D N 0.829 121.257 120.400 0.047 0.000 2.434 111 D HA 0.085 4.751 4.640 0.044 0.000 0.252 111 D C 1.293 177.593 176.300 -0.001 0.000 1.185 111 D CA -0.064 53.901 54.000 -0.058 0.000 0.886 111 D CB 0.364 41.077 40.800 -0.145 0.000 1.148 111 D HN 0.373 nan 8.370 nan 0.000 0.483 112 N N 2.299 121.038 118.700 0.064 0.000 2.171 112 N HA -0.112 4.655 4.740 0.044 0.000 0.184 112 N C 1.561 177.101 175.510 0.049 0.000 1.021 112 N CA 1.012 54.120 53.050 0.098 0.000 0.854 112 N CB -0.203 38.377 38.487 0.155 0.000 0.994 112 N HN 0.446 nan 8.380 nan 0.000 0.426 113 T N 1.172 115.714 114.554 -0.020 0.000 2.788 113 T HA -0.047 4.330 4.350 0.044 0.000 0.268 113 T C 1.984 176.611 174.700 -0.122 0.000 1.044 113 T CA 1.228 63.287 62.100 -0.068 0.000 1.139 113 T CB -0.306 68.482 68.868 -0.134 0.000 0.867 113 T HN 0.315 nan 8.240 nan 0.000 0.454 114 A N 1.640 124.371 122.820 -0.148 0.000 1.883 114 A HA 0.047 4.393 4.320 0.044 0.000 0.217 114 A C 2.668 180.185 177.584 -0.112 0.000 1.186 114 A CA 2.004 53.936 52.037 -0.175 0.000 0.624 114 A CB -1.200 17.690 19.000 -0.183 0.000 0.822 114 A HN 0.521 nan 8.150 nan 0.000 0.444 115 A N 0.086 122.870 122.820 -0.061 0.000 1.877 115 A HA -0.211 4.135 4.320 0.044 0.000 0.216 115 A C 1.937 179.588 177.584 0.112 0.000 1.186 115 A CA 1.926 53.961 52.037 -0.003 0.000 0.620 115 A CB -0.673 18.344 19.000 0.028 0.000 0.822 115 A HN 0.544 nan 8.150 nan 0.000 0.443 116 N N 0.095 118.901 118.700 0.177 0.000 2.166 116 N HA -0.082 4.684 4.740 0.044 0.000 0.186 116 N C 1.603 177.275 175.510 0.270 0.000 1.019 116 N CA 1.269 54.522 53.050 0.338 0.000 0.856 116 N CB -0.523 38.161 38.487 0.329 0.000 0.993 116 N HN 0.507 nan 8.380 nan 0.000 0.426 117 L N 0.334 121.606 121.223 0.081 0.000 2.083 117 L HA -0.093 4.274 4.340 0.044 0.000 0.209 117 L C 2.112 179.010 176.870 0.046 0.000 1.083 117 L CA 0.709 55.571 54.840 0.035 0.000 0.752 117 L CB -0.333 41.666 42.059 -0.100 0.000 0.899 117 L HN 0.130 nan 8.230 nan 0.000 0.433 118 L N -0.850 120.377 121.223 0.007 0.000 2.056 118 L HA -0.220 4.146 4.340 0.044 0.000 0.207 118 L C 2.483 179.357 176.870 0.006 0.000 1.078 118 L CA 1.095 55.922 54.840 -0.021 0.000 0.749 118 L CB -0.426 41.586 42.059 -0.079 0.000 0.901 118 L HN 0.219 nan 8.230 nan 0.000 0.433 119 L N -0.726 120.516 121.223 0.032 0.000 2.042 119 L HA -0.248 4.118 4.340 0.044 0.000 0.210 119 L C 2.645 179.541 176.870 0.043 0.000 1.076 119 L CA 1.650 56.456 54.840 -0.056 0.000 0.749 119 L CB -0.834 41.028 42.059 -0.330 0.000 0.893 119 L HN 0.272 nan 8.230 nan 0.000 0.432 120 T N -1.253 113.449 114.554 0.246 0.000 2.720 120 T HA -0.233 4.144 4.350 0.044 0.000 0.268 120 T C 1.922 176.698 174.700 0.125 0.000 1.037 120 T CA 2.008 64.270 62.100 0.270 0.000 1.144 120 T CB -0.482 68.534 68.868 0.246 0.000 0.864 120 T HN 0.623 nan 8.240 nan 0.000 0.444 121 T N 1.622 116.221 114.554 0.075 0.000 2.803 121 T HA -0.107 4.270 4.350 0.044 0.000 0.269 121 T C 1.898 176.611 174.700 0.021 0.000 1.052 121 T CA 1.433 63.556 62.100 0.039 0.000 1.136 121 T CB -0.772 68.105 68.868 0.015 0.000 0.864 121 T HN 0.706 nan 8.240 nan 0.000 0.467 122 I N -2.917 117.656 120.570 0.005 0.000 3.968 122 I HA 0.612 4.809 4.170 0.044 0.000 0.328 122 I C 1.564 177.682 176.117 0.003 0.000 1.290 122 I CA 0.162 61.453 61.300 -0.015 0.000 1.163 122 I CB -0.111 37.852 38.000 -0.061 0.000 1.024 122 I HN 0.409 nan 8.210 nan 0.000 0.413 123 G N 0.926 109.744 108.800 0.031 0.000 2.148 123 G HA2 0.126 4.112 3.960 0.044 0.000 0.203 123 G HA3 0.126 4.112 3.960 0.044 0.000 0.203 123 G C 0.573 175.495 174.900 0.036 0.000 0.993 123 G CA -0.272 44.859 45.100 0.052 0.000 0.661 123 G HN 1.520 nan 8.290 nan 0.000 0.518 124 G N -1.323 107.444 108.800 -0.055 0.000 2.603 124 G HA2 0.285 4.271 3.960 0.044 0.000 0.686 124 G HA3 0.285 4.271 3.960 0.044 0.000 0.686 124 G C -1.133 173.556 174.900 -0.351 0.000 1.286 124 G CA 0.157 45.100 45.100 -0.261 0.000 0.871 124 G HN 0.468 nan 8.290 nan 0.000 0.568 125 P HA -0.070 nan 4.420 nan 0.000 0.216 125 P C 1.853 179.028 177.300 -0.209 0.000 1.150 125 P CA 1.832 64.682 63.100 -0.417 0.000 0.843 125 P CB 0.029 31.418 31.700 -0.518 0.000 0.787 126 K N -0.532 119.779 120.400 -0.148 0.000 2.147 126 K HA -0.144 4.202 4.320 0.044 0.000 0.205 126 K C 1.843 178.406 176.600 -0.061 0.000 1.049 126 K CA 0.993 57.227 56.287 -0.088 0.000 0.936 126 K CB -0.249 32.218 32.500 -0.054 0.000 0.722 126 K HN 0.179 nan 8.250 nan 0.000 0.446 127 E N 0.788 120.958 120.200 -0.051 0.000 2.158 127 E HA -0.120 4.257 4.350 0.044 0.000 0.191 127 E C 1.935 178.552 176.600 0.029 0.000 0.982 127 E CA 0.467 56.862 56.400 -0.007 0.000 0.823 127 E CB -0.112 29.585 29.700 -0.005 0.000 0.766 127 E HN 0.130 nan 8.360 nan 0.000 0.468 128 L N 1.192 122.412 121.223 -0.004 0.000 2.046 128 L HA -0.109 4.258 4.340 0.044 0.000 0.208 128 L C 2.037 178.992 176.870 0.141 0.000 1.077 128 L CA 1.833 56.714 54.840 0.069 0.000 0.747 128 L CB -0.936 41.137 42.059 0.023 0.000 0.896 128 L HN 0.002 nan 8.230 nan 0.000 0.432 129 T N -0.128 114.452 114.554 0.043 0.000 2.746 129 T HA -0.115 4.262 4.350 0.044 0.000 0.267 129 T C 1.908 176.623 174.700 0.024 0.000 1.039 129 T CA 1.253 63.374 62.100 0.035 0.000 1.142 129 T CB -0.484 68.344 68.868 -0.067 0.000 0.866 129 T HN 0.513 nan 8.240 nan 0.000 0.444 130 A N 1.086 123.905 122.820 -0.002 0.000 1.933 130 A HA -0.015 4.332 4.320 0.044 0.000 0.218 130 A C 1.988 179.632 177.584 0.101 0.000 1.175 130 A CA 1.256 53.297 52.037 0.006 0.000 0.628 130 A CB -0.940 18.064 19.000 0.008 0.000 0.814 130 A HN 0.502 nan 8.150 nan 0.000 0.444 131 F N 0.700 120.655 119.950 0.009 0.000 2.095 131 F HA -0.176 4.359 4.527 0.014 0.000 0.298 131 F C 1.851 177.666 175.800 0.025 0.000 1.104 131 F CA 1.864 59.876 58.000 0.020 0.000 1.232 131 F CB -0.368 38.643 39.000 0.018 0.000 0.987 131 F HN 0.149 nan 8.300 nan 0.000 0.475 132 L N -0.361 120.846 121.223 -0.026 0.000 2.012 132 L HA -0.281 4.086 4.340 0.044 0.000 0.210 132 L C 2.706 179.428 176.870 -0.246 0.000 1.073 132 L CA 1.696 56.436 54.840 -0.166 0.000 0.748 132 L CB -1.102 40.997 42.059 0.065 0.000 0.891 132 L HN 0.267 nan 8.230 nan 0.000 0.431 133 H N -0.349 118.550 119.070 -0.286 0.000 2.353 133 H HA -0.120 4.461 4.556 0.041 0.000 0.300 133 H C 1.932 177.029 175.328 -0.385 0.000 1.090 133 H CA 1.319 57.108 56.048 -0.431 0.000 1.327 133 H CB 0.060 29.715 29.762 -0.178 0.000 1.383 133 H HN 0.391 nan 8.280 nan 0.000 0.508 134 N N 1.180 119.812 118.700 -0.112 0.000 2.289 134 N HA -0.110 4.656 4.740 0.044 0.000 0.184 134 N C 1.874 177.263 175.510 -0.201 0.000 1.016 134 N CA 1.111 54.096 53.050 -0.109 0.000 0.872 134 N CB -0.145 38.304 38.487 -0.064 0.000 0.973 134 N HN 0.565 nan 8.380 nan 0.000 0.433 135 M N -3.177 116.208 119.600 -0.359 0.000 2.453 135 M HA 0.401 4.907 4.480 0.044 0.000 0.239 135 M C 0.798 176.950 176.300 -0.247 0.000 1.151 135 M CA 0.322 55.424 55.300 -0.330 0.000 0.989 135 M CB 0.656 32.952 32.600 -0.506 0.000 1.548 135 M HN -0.038 nan 8.290 nan 0.000 0.479 136 G N 0.764 109.390 108.800 -0.290 0.000 2.141 136 G HA2 -0.230 3.756 3.960 0.044 0.000 0.231 136 G HA3 -0.230 3.756 3.960 0.044 0.000 0.231 136 G C -0.579 174.140 174.900 -0.303 0.000 0.984 136 G CA 0.151 45.120 45.100 -0.219 0.000 0.660 136 G HN 0.606 nan 8.290 nan 0.000 0.525 137 D N 0.215 120.338 120.400 -0.462 0.000 2.473 137 D HA 0.394 5.061 4.640 0.044 0.000 0.226 137 D C 0.920 176.804 176.300 -0.693 0.000 1.089 137 D CA -0.597 53.181 54.000 -0.370 0.000 0.883 137 D CB -0.033 40.648 40.800 -0.199 0.000 1.029 137 D HN 0.388 nan 8.370 nan 0.000 0.517 138 H N 2.332 121.127 119.070 -0.458 0.000 2.517 138 H HA 0.135 4.719 4.556 0.046 0.000 0.282 138 H C 1.105 176.180 175.328 -0.421 0.000 1.023 138 H CA 0.077 55.646 56.048 -0.799 0.000 1.169 138 H CB 1.133 30.658 29.762 -0.396 0.000 1.454 138 H HN 0.250 nan 8.280 nan 0.000 0.556 139 V N -0.017 119.798 119.914 -0.164 0.000 2.854 139 V HA -0.023 4.124 4.120 0.044 0.000 0.236 139 V C 0.989 177.103 176.094 0.033 0.000 1.157 139 V CA 0.657 62.947 62.300 -0.017 0.000 1.187 139 V CB 0.388 32.206 31.823 -0.008 0.000 0.949 139 V HN 0.193 nan 8.190 nan 0.000 0.488 140 T N 4.158 118.723 114.554 0.018 0.000 2.916 140 T HA 0.376 4.752 4.350 0.044 0.000 0.303 140 T C -0.087 174.671 174.700 0.097 0.000 1.025 140 T CA 0.167 62.298 62.100 0.052 0.000 1.142 140 T CB 0.049 68.950 68.868 0.055 0.000 0.947 140 T HN 0.599 nan 8.240 nan 0.000 0.544 141 R N 1.810 122.343 120.500 0.055 0.000 2.584 141 R HA 0.698 5.064 4.340 0.044 0.000 0.276 141 R C -1.972 174.304 176.300 -0.040 0.000 1.046 141 R CA -1.084 55.034 56.100 0.029 0.000 0.906 141 R CB 0.993 31.309 30.300 0.026 0.000 1.215 141 R HN 0.414 nan 8.270 nan 0.000 0.449 142 L N 2.110 123.284 121.223 -0.083 0.000 2.322 142 L HA 0.449 4.815 4.340 0.044 0.000 0.281 142 L C -0.373 176.385 176.870 -0.187 0.000 1.014 142 L CA 0.089 54.813 54.840 -0.193 0.000 0.815 142 L CB 1.818 43.700 42.059 -0.295 0.000 1.247 142 L HN 0.841 nan 8.230 nan 0.000 0.421 143 D N 2.684 122.970 120.400 -0.190 0.000 2.403 143 D HA 0.180 4.846 4.640 0.044 0.000 0.280 143 D C 0.290 176.514 176.300 -0.126 0.000 1.091 143 D CA 0.162 54.082 54.000 -0.133 0.000 0.884 143 D CB 1.057 41.811 40.800 -0.076 0.000 1.427 143 D HN 0.420 nan 8.370 nan 0.000 0.504 144 R N -0.379 120.027 120.500 -0.157 0.000 2.939 144 R HA 0.469 4.836 4.340 0.044 0.000 0.254 144 R C -0.960 175.244 176.300 -0.159 0.000 1.123 144 R CA -0.776 55.295 56.100 -0.049 0.000 1.020 144 R CB 1.528 31.839 30.300 0.019 0.000 1.206 144 R HN -0.145 nan 8.270 nan 0.000 0.491 145 W N 0.258 121.510 121.300 -0.080 0.000 2.367 145 W HA 0.309 4.997 4.660 0.046 0.000 0.369 145 W C 0.259 176.760 176.519 -0.031 0.000 1.276 145 W CA -0.480 56.830 57.345 -0.058 0.000 1.415 145 W CB 0.350 29.799 29.460 -0.018 0.000 1.306 145 W HN 0.128 nan 8.180 nan 0.000 0.669 146 E N 2.293 122.665 120.200 0.287 0.000 2.360 146 E HA 0.055 4.432 4.350 0.044 0.000 0.269 146 E C -1.503 175.200 176.600 0.171 0.000 1.022 146 E CA -1.133 55.393 56.400 0.209 0.000 0.887 146 E CB 0.889 30.726 29.700 0.229 0.000 0.990 146 E HN 0.140 nan 8.360 nan 0.000 0.426 147 P HA 0.151 nan 4.420 nan 0.000 0.267 147 P C 0.470 177.820 177.300 0.084 0.000 1.289 147 P CA 0.209 63.373 63.100 0.107 0.000 0.866 147 P CB 0.588 32.341 31.700 0.089 0.000 1.309 148 E N 0.688 120.937 120.200 0.083 0.000 2.204 148 E HA -0.099 4.278 4.350 0.044 0.000 0.194 148 E C 1.727 178.349 176.600 0.037 0.000 0.989 148 E CA 0.865 57.300 56.400 0.059 0.000 0.824 148 E CB -0.431 29.308 29.700 0.065 0.000 0.756 148 E HN 0.293 nan 8.360 nan 0.000 0.477 149 L N -0.493 120.744 121.223 0.023 0.000 2.549 149 L HA -0.042 4.325 4.340 0.044 0.000 0.230 149 L C 1.167 178.035 176.870 -0.003 0.000 1.162 149 L CA 1.329 56.151 54.840 -0.031 0.000 0.834 149 L CB -0.307 41.668 42.059 -0.139 0.000 0.947 149 L HN -0.066 nan 8.230 nan 0.000 0.452 150 N N 0.370 119.090 118.700 0.032 0.000 2.322 150 N HA -0.068 4.699 4.740 0.044 0.000 0.194 150 N C 1.346 176.879 175.510 0.038 0.000 1.126 150 N CA 0.418 53.496 53.050 0.047 0.000 0.845 150 N CB 0.201 38.725 38.487 0.063 0.000 0.976 150 N HN 0.639 nan 8.380 nan 0.000 0.475 151 E N 1.672 121.888 120.200 0.027 0.000 2.097 151 E HA -0.179 4.198 4.350 0.044 0.000 0.196 151 E C 0.366 176.979 176.600 0.023 0.000 1.000 151 E CA 1.237 57.652 56.400 0.024 0.000 0.804 151 E CB -0.039 29.672 29.700 0.017 0.000 0.740 151 E HN 0.265 nan 8.360 nan 0.000 0.454 152 A N -0.109 122.722 122.820 0.019 0.000 2.791 152 A HA -0.207 4.139 4.320 0.044 0.000 0.292 152 A C 0.277 177.867 177.584 0.010 0.000 1.487 152 A CA 0.689 52.738 52.037 0.020 0.000 0.760 152 A CB -2.617 16.407 19.000 0.039 0.000 1.031 152 A HN 0.390 nan 8.150 nan 0.000 0.503 153 I N 0.549 121.121 120.570 0.003 0.000 2.741 153 I HA 0.060 4.256 4.170 0.044 0.000 0.288 153 I C -1.607 174.504 176.117 -0.010 0.000 1.192 153 I CA -1.235 60.065 61.300 -0.001 0.000 1.426 153 I CB 0.408 38.406 38.000 -0.003 0.000 1.367 153 I HN 0.174 nan 8.210 nan 0.000 0.563 154 P HA -0.061 nan 4.420 nan 0.000 0.260 154 P C -0.001 177.280 177.300 -0.031 0.000 1.172 154 P CA 0.470 63.559 63.100 -0.019 0.000 0.760 154 P CB 0.186 31.881 31.700 -0.009 0.000 0.773 155 N N -0.399 118.269 118.700 -0.054 0.000 2.690 155 N HA -0.225 4.541 4.740 0.044 0.000 0.249 155 N C 0.078 175.557 175.510 -0.051 0.000 1.125 155 N CA 1.224 54.236 53.050 -0.064 0.000 0.794 155 N CB -1.486 36.967 38.487 -0.057 0.000 1.152 155 N HN 0.536 nan 8.380 nan 0.000 0.571 156 D N 1.038 121.414 120.400 -0.040 0.000 2.425 156 D HA 0.075 4.742 4.640 0.044 0.000 0.247 156 D C 0.961 177.236 176.300 -0.042 0.000 1.147 156 D CA 0.388 54.368 54.000 -0.033 0.000 0.879 156 D CB 0.586 41.372 40.800 -0.023 0.000 1.179 156 D HN 0.232 nan 8.370 nan 0.000 0.456 157 E N 2.061 122.239 120.200 -0.037 0.000 2.474 157 E HA 0.052 4.429 4.350 0.044 0.000 0.194 157 E C 0.268 176.848 176.600 -0.034 0.000 1.041 157 E CA -0.142 56.235 56.400 -0.038 0.000 0.874 157 E CB 0.413 30.096 29.700 -0.029 0.000 0.914 157 E HN 0.308 nan 8.360 nan 0.000 0.498 158 R N 2.002 122.483 120.500 -0.032 0.000 2.640 158 R HA -0.048 4.318 4.340 0.044 0.000 0.270 158 R C -0.193 176.077 176.300 -0.051 0.000 1.024 158 R CA 0.464 56.540 56.100 -0.039 0.000 1.085 158 R CB 0.149 30.428 30.300 -0.034 0.000 0.963 158 R HN 0.093 nan 8.270 nan 0.000 0.426 159 D N -0.026 120.332 120.400 -0.071 0.000 2.870 159 D HA -0.156 4.511 4.640 0.044 0.000 0.228 159 D C -0.148 176.115 176.300 -0.062 0.000 1.147 159 D CA 1.775 55.719 54.000 -0.093 0.000 0.757 159 D CB -1.182 39.555 40.800 -0.106 0.000 1.091 159 D HN 0.740 nan 8.370 nan 0.000 0.429 160 T N -3.864 110.660 114.554 -0.050 0.000 2.942 160 T HA 0.707 5.083 4.350 0.044 0.000 0.289 160 T C 0.132 174.808 174.700 -0.041 0.000 1.044 160 T CA -0.499 61.567 62.100 -0.056 0.000 1.023 160 T CB 3.330 72.163 68.868 -0.057 0.000 1.123 160 T HN 0.011 nan 8.240 nan 0.000 0.512 161 T N -0.027 114.485 114.554 -0.071 0.000 2.804 161 T HA 0.689 5.066 4.350 0.044 0.000 0.290 161 T C -1.233 173.472 174.700 0.008 0.000 1.099 161 T CA -0.951 61.133 62.100 -0.025 0.000 1.011 161 T CB 1.348 70.213 68.868 -0.004 0.000 1.291 161 T HN 0.712 nan 8.240 nan 0.000 0.523 162 M N 1.964 121.603 119.600 0.064 0.000 2.508 162 M HA 0.367 4.873 4.480 0.044 0.000 0.327 162 M C -1.800 174.602 176.300 0.170 0.000 1.160 162 M CA -2.178 53.206 55.300 0.139 0.000 0.980 162 M CB 2.217 34.874 32.600 0.094 0.000 1.693 162 M HN 0.370 nan 8.290 nan 0.000 0.452 163 P HA -0.212 nan 4.420 nan 0.000 0.217 163 P C 1.480 178.847 177.300 0.113 0.000 1.162 163 P CA 1.174 64.394 63.100 0.201 0.000 0.901 163 P CB 0.134 31.932 31.700 0.162 0.000 0.793 164 V N -0.840 119.121 119.914 0.078 0.000 2.515 164 V HA -0.180 3.967 4.120 0.044 0.000 0.250 164 V C 2.102 178.218 176.094 0.038 0.000 1.058 164 V CA 2.182 64.503 62.300 0.036 0.000 1.064 164 V CB -1.311 30.524 31.823 0.020 0.000 0.675 164 V HN 0.051 nan 8.190 nan 0.000 0.461 165 A N -0.350 122.500 122.820 0.050 0.000 1.873 165 A HA -0.215 4.132 4.320 0.044 0.000 0.215 165 A C 2.167 179.782 177.584 0.052 0.000 1.186 165 A CA 2.308 54.366 52.037 0.035 0.000 0.616 165 A CB -0.667 18.349 19.000 0.026 0.000 0.823 165 A HN 0.561 nan 8.150 nan 0.000 0.442 166 M N 0.478 120.136 119.600 0.096 0.000 2.086 166 M HA -0.047 4.459 4.480 0.044 0.000 0.261 166 M C 2.128 178.485 176.300 0.095 0.000 1.067 166 M CA 1.855 57.232 55.300 0.128 0.000 1.116 166 M CB -0.735 32.010 32.600 0.240 0.000 1.348 166 M HN 0.367 nan 8.290 nan 0.000 0.407 167 A N -0.677 122.187 122.820 0.073 0.000 1.877 167 A HA -0.188 4.158 4.320 0.044 0.000 0.216 167 A C 2.305 179.906 177.584 0.029 0.000 1.186 167 A CA 2.734 54.795 52.037 0.040 0.000 0.620 167 A CB -1.737 17.267 19.000 0.007 0.000 0.822 167 A HN 0.713 nan 8.150 nan 0.000 0.443 168 T N -3.355 111.212 114.554 0.020 0.000 2.746 168 T HA -0.142 4.234 4.350 0.044 0.000 0.267 168 T C 1.836 176.543 174.700 0.012 0.000 1.039 168 T CA 2.123 64.228 62.100 0.009 0.000 1.142 168 T CB -1.095 67.772 68.868 -0.001 0.000 0.866 168 T HN 0.303 nan 8.240 nan 0.000 0.444 169 T N 2.168 116.733 114.554 0.019 0.000 2.708 169 T HA 0.007 4.384 4.350 0.044 0.000 0.266 169 T C 1.795 176.526 174.700 0.051 0.000 1.037 169 T CA 1.322 63.435 62.100 0.023 0.000 1.146 169 T CB -0.596 68.291 68.868 0.031 0.000 0.865 169 T HN 0.224 nan 8.240 nan 0.000 0.435 170 L N 1.465 122.728 121.223 0.065 0.000 2.012 170 L HA -0.027 4.339 4.340 0.044 0.000 0.210 170 L C 2.510 179.416 176.870 0.060 0.000 1.073 170 L CA 1.839 56.724 54.840 0.075 0.000 0.748 170 L CB -0.621 41.485 42.059 0.079 0.000 0.891 170 L HN 0.104 nan 8.230 nan 0.000 0.431 171 R N -0.423 120.102 120.500 0.043 0.000 2.083 171 R HA -0.206 4.160 4.340 0.044 0.000 0.237 171 R C 2.304 178.619 176.300 0.026 0.000 1.137 171 R CA 1.941 58.059 56.100 0.030 0.000 0.951 171 R CB -0.169 30.140 30.300 0.015 0.000 0.851 171 R HN 0.378 nan 8.270 nan 0.000 0.434 172 K N 0.265 120.677 120.400 0.021 0.000 2.057 172 K HA -0.130 4.216 4.320 0.044 0.000 0.207 172 K C 2.168 178.790 176.600 0.036 0.000 1.049 172 K CA 1.464 57.760 56.287 0.016 0.000 0.931 172 K CB -0.163 32.334 32.500 -0.005 0.000 0.714 172 K HN 0.246 nan 8.250 nan 0.000 0.440 173 L N 0.755 122.015 121.223 0.061 0.000 2.083 173 L HA -0.166 4.200 4.340 0.044 0.000 0.209 173 L C 2.176 179.088 176.870 0.070 0.000 1.083 173 L CA 1.050 55.944 54.840 0.090 0.000 0.752 173 L CB -0.223 41.910 42.059 0.123 0.000 0.899 173 L HN 0.186 nan 8.230 nan 0.000 0.433 174 L N -1.406 119.851 121.223 0.057 0.000 2.416 174 L HA 0.004 4.371 4.340 0.044 0.000 0.216 174 L C 2.023 178.906 176.870 0.021 0.000 1.098 174 L CA 1.245 56.112 54.840 0.045 0.000 0.840 174 L CB -0.187 41.905 42.059 0.055 0.000 0.981 174 L HN 0.393 nan 8.230 nan 0.000 0.462 175 T N -4.878 109.687 114.554 0.017 0.000 3.041 175 T HA 0.216 4.592 4.350 0.044 0.000 0.276 175 T C 0.924 175.626 174.700 0.003 0.000 0.948 175 T CA 0.258 62.360 62.100 0.003 0.000 0.885 175 T CB 0.223 69.089 68.868 -0.004 0.000 1.175 175 T HN 0.099 nan 8.240 nan 0.000 0.529 176 G N 0.848 109.654 108.800 0.011 0.000 2.611 176 G HA2 0.416 4.403 3.960 0.044 0.000 0.273 176 G HA3 0.416 4.403 3.960 0.044 0.000 0.273 176 G C 0.389 175.294 174.900 0.009 0.000 1.305 176 G CA -0.440 44.664 45.100 0.007 0.000 1.010 176 G HN 0.235 nan 8.290 nan 0.000 0.509 177 E N -0.171 120.034 120.200 0.008 0.000 2.463 177 E HA 0.061 4.438 4.350 0.044 0.000 0.193 177 E C 2.240 178.853 176.600 0.021 0.000 1.041 177 E CA -0.410 55.996 56.400 0.011 0.000 0.879 177 E CB 0.285 29.989 29.700 0.006 0.000 0.997 177 E HN 0.431 nan 8.360 nan 0.000 0.478 178 L N 0.293 121.531 121.223 0.024 0.000 1.997 178 L HA -0.155 4.212 4.340 0.044 0.000 0.216 178 L C 0.737 177.649 176.870 0.069 0.000 1.074 178 L CA 1.438 56.302 54.840 0.040 0.000 0.763 178 L CB 0.008 42.091 42.059 0.040 0.000 0.890 178 L HN 0.095 nan 8.230 nan 0.000 0.434 179 L N -0.716 120.548 121.223 0.068 0.000 2.344 179 L HA 0.232 4.599 4.340 0.044 0.000 0.272 179 L C 0.594 177.485 176.870 0.035 0.000 1.035 179 L CA -0.711 54.169 54.840 0.066 0.000 0.807 179 L CB 1.538 43.640 42.059 0.072 0.000 1.237 179 L HN 0.192 nan 8.230 nan 0.000 0.442 180 T N -1.122 113.448 114.554 0.027 0.000 2.855 180 T HA 0.001 4.377 4.350 0.044 0.000 0.322 180 T C 0.997 175.696 174.700 -0.001 0.000 1.088 180 T CA -0.472 61.634 62.100 0.011 0.000 1.104 180 T CB 0.734 69.606 68.868 0.006 0.000 0.996 180 T HN 0.499 nan 8.240 nan 0.000 0.549 181 L N 2.164 123.381 121.223 -0.009 0.000 2.079 181 L HA 0.059 4.426 4.340 0.044 0.000 0.210 181 L C 2.719 179.569 176.870 -0.034 0.000 1.081 181 L CA 2.314 57.142 54.840 -0.020 0.000 0.752 181 L CB -1.570 40.477 42.059 -0.021 0.000 0.896 181 L HN 0.949 nan 8.230 nan 0.000 0.433 182 A N -1.551 121.249 122.820 -0.035 0.000 1.908 182 A HA -0.207 4.139 4.320 0.044 0.000 0.218 182 A C 2.425 179.962 177.584 -0.079 0.000 1.181 182 A CA 2.105 54.110 52.037 -0.053 0.000 0.627 182 A CB -0.983 17.992 19.000 -0.041 0.000 0.818 182 A HN 0.525 nan 8.150 nan 0.000 0.445 183 S N -0.689 114.979 115.700 -0.054 0.000 2.368 183 S HA -0.117 4.380 4.470 0.044 0.000 0.224 183 S C 2.090 176.651 174.600 -0.066 0.000 1.029 183 S CA 1.218 59.385 58.200 -0.056 0.000 0.988 183 S CB -0.288 62.910 63.200 -0.004 0.000 0.838 183 S HN 0.604 nan 8.310 nan 0.000 0.462 184 R N 1.038 121.517 120.500 -0.035 0.000 2.096 184 R HA -0.074 4.292 4.340 0.044 0.000 0.235 184 R C 2.536 178.803 176.300 -0.055 0.000 1.127 184 R CA 1.236 57.323 56.100 -0.022 0.000 0.968 184 R CB -0.329 29.968 30.300 -0.006 0.000 0.861 184 R HN 0.505 nan 8.270 nan 0.000 0.440 185 Q N 0.284 120.036 119.800 -0.081 0.000 2.084 185 Q HA -0.234 4.132 4.340 0.044 0.000 0.202 185 Q C 2.190 178.078 176.000 -0.187 0.000 0.978 185 Q CA 1.543 57.286 55.803 -0.099 0.000 0.844 185 Q CB -0.028 28.654 28.738 -0.093 0.000 0.898 185 Q HN 0.165 nan 8.270 nan 0.000 0.426 186 Q N 0.679 120.303 119.800 -0.295 0.000 2.079 186 Q HA -0.155 4.211 4.340 0.044 0.000 0.200 186 Q C 1.830 177.401 176.000 -0.716 0.000 0.974 186 Q CA 1.085 56.512 55.803 -0.626 0.000 0.840 186 Q CB -0.341 27.936 28.738 -0.769 0.000 0.898 186 Q HN 0.305 nan 8.270 nan 0.000 0.430 187 L N 0.176 121.195 121.223 -0.339 0.000 1.989 187 L HA -0.113 4.254 4.340 0.044 0.000 0.211 187 L C 2.261 179.164 176.870 0.055 0.000 1.071 187 L CA 1.818 56.654 54.840 -0.008 0.000 0.749 187 L CB -0.804 41.308 42.059 0.090 0.000 0.890 187 L HN 0.492 nan 8.230 nan 0.000 0.431 188 I N -0.932 119.651 120.570 0.022 0.000 2.361 188 I HA -0.289 3.908 4.170 0.044 0.000 0.251 188 I C 1.717 177.888 176.117 0.089 0.000 1.133 188 I CA 1.375 62.733 61.300 0.097 0.000 1.413 188 I CB -0.181 37.895 38.000 0.127 0.000 1.073 188 I HN 0.342 nan 8.210 nan 0.000 0.424 189 D N 0.123 120.506 120.400 -0.028 0.000 2.144 189 D HA -0.198 4.468 4.640 0.044 0.000 0.200 189 D C 1.867 178.190 176.300 0.039 0.000 0.978 189 D CA 1.029 55.006 54.000 -0.039 0.000 0.833 189 D CB -0.227 40.473 40.800 -0.166 0.000 0.961 189 D HN 0.413 nan 8.370 nan 0.000 0.470 190 W N 0.861 122.168 121.300 0.013 0.000 2.355 190 W HA -0.013 4.669 4.660 0.037 0.000 0.309 190 W C 2.336 178.848 176.519 -0.011 0.000 1.206 190 W CA 0.507 57.848 57.345 -0.006 0.000 1.284 190 W CB -1.009 28.444 29.460 -0.012 0.000 1.145 190 W HN 0.082 nan 8.180 nan 0.000 0.502 191 M N -0.229 119.511 119.600 0.233 0.000 2.108 191 M HA -0.219 4.287 4.480 0.044 0.000 0.261 191 M C 1.958 178.282 176.300 0.040 0.000 1.066 191 M CA 1.888 57.260 55.300 0.120 0.000 1.107 191 M CB -0.886 31.785 32.600 0.118 0.000 1.356 191 M HN 0.003 nan 8.290 nan 0.000 0.406 192 E N 0.709 120.910 120.200 0.001 0.000 2.110 192 E HA -0.165 4.211 4.350 0.044 0.000 0.193 192 E C 1.663 178.218 176.600 -0.075 0.000 0.988 192 E CA 1.228 57.549 56.400 -0.131 0.000 0.804 192 E CB 0.046 29.633 29.700 -0.189 0.000 0.745 192 E HN 0.500 nan 8.360 nan 0.000 0.458 193 A N 1.053 123.878 122.820 0.008 0.000 2.238 193 A HA -0.040 4.306 4.320 0.044 0.000 0.208 193 A C 0.427 178.029 177.584 0.029 0.000 1.177 193 A CA 0.107 52.162 52.037 0.029 0.000 0.804 193 A CB -0.191 18.859 19.000 0.084 0.000 0.823 193 A HN 0.219 nan 8.150 nan 0.000 0.482 194 D N 0.552 120.963 120.400 0.018 0.000 2.581 194 D HA -0.012 4.654 4.640 0.044 0.000 0.238 194 D C 0.876 177.178 176.300 0.004 0.000 1.145 194 D CA 0.534 54.541 54.000 0.012 0.000 0.866 194 D CB 0.669 41.470 40.800 0.002 0.000 1.151 194 D HN 0.098 nan 8.370 nan 0.000 0.500 195 K N 2.733 123.142 120.400 0.015 0.000 2.354 195 K HA 0.063 4.409 4.320 0.044 0.000 0.194 195 K C 0.991 177.602 176.600 0.017 0.000 1.038 195 K CA 0.268 56.564 56.287 0.016 0.000 1.052 195 K CB 0.584 33.101 32.500 0.028 0.000 0.861 195 K HN 0.428 nan 8.250 nan 0.000 0.535 196 V N -2.578 117.346 119.914 0.018 0.000 3.085 196 V HA 0.518 4.665 4.120 0.044 0.000 0.345 196 V C 0.735 176.821 176.094 -0.012 0.000 1.397 196 V CA -0.074 62.233 62.300 0.011 0.000 1.165 196 V CB 0.341 32.185 31.823 0.035 0.000 1.153 196 V HN 0.001 nan 8.190 nan 0.000 0.495 197 A N 0.149 122.959 122.820 -0.016 0.000 2.606 197 A HA 0.674 5.020 4.320 0.044 0.000 0.290 197 A C 1.790 179.355 177.584 -0.031 0.000 1.174 197 A CA 0.497 52.518 52.037 -0.026 0.000 0.958 197 A CB -0.110 18.875 19.000 -0.025 0.000 1.194 197 A HN 0.657 nan 8.150 nan 0.000 0.526 198 G N 1.912 110.695 108.800 -0.028 0.000 2.469 198 G HA2 -0.164 3.823 3.960 0.044 0.000 0.219 198 G HA3 -0.164 3.823 3.960 0.044 0.000 0.219 198 G C -0.224 174.653 174.900 -0.038 0.000 1.150 198 G CA 1.459 46.539 45.100 -0.032 0.000 0.763 198 G HN 0.514 nan 8.290 nan 0.000 0.561 199 P HA 0.175 nan 4.420 nan 0.000 0.245 199 P C 0.958 178.230 177.300 -0.046 0.000 1.212 199 P CA 0.268 63.344 63.100 -0.040 0.000 0.774 199 P CB 0.143 31.822 31.700 -0.036 0.000 0.999 200 L N -1.338 119.856 121.223 -0.048 0.000 2.600 200 L HA 0.235 4.601 4.340 0.044 0.000 0.179 200 L C 2.364 179.199 176.870 -0.059 0.000 1.609 200 L CA -0.562 54.246 54.840 -0.053 0.000 3.107 200 L CB -1.134 40.895 42.059 -0.051 0.000 2.940 200 L HN -0.273 nan 8.230 nan 0.000 0.916 201 L N -0.177 121.014 121.223 -0.053 0.000 2.083 201 L HA -0.142 4.224 4.340 0.044 0.000 0.209 201 L C 2.780 179.606 176.870 -0.073 0.000 1.083 201 L CA 1.279 56.086 54.840 -0.055 0.000 0.752 201 L CB -0.498 41.548 42.059 -0.022 0.000 0.899 201 L HN 0.379 nan 8.230 nan 0.000 0.433 202 R N -0.095 120.367 120.500 -0.063 0.000 2.152 202 R HA -0.135 4.232 4.340 0.044 0.000 0.232 202 R C 2.560 178.809 176.300 -0.084 0.000 1.117 202 R CA 1.508 57.566 56.100 -0.072 0.000 0.981 202 R CB -0.342 29.924 30.300 -0.057 0.000 0.870 202 R HN 0.472 nan 8.270 nan 0.000 0.451 203 S N -0.099 115.555 115.700 -0.077 0.000 2.447 203 S HA -0.022 4.475 4.470 0.044 0.000 0.233 203 S C 1.801 176.340 174.600 -0.102 0.000 1.006 203 S CA 0.893 59.046 58.200 -0.079 0.000 0.957 203 S CB 0.253 63.415 63.200 -0.065 0.000 0.773 203 S HN 0.326 nan 8.310 nan 0.000 0.507 204 A N 0.059 122.804 122.820 -0.126 0.000 2.348 204 A HA 0.561 4.908 4.320 0.044 0.000 0.224 204 A C 0.474 177.906 177.584 -0.254 0.000 1.227 204 A CA -0.412 51.526 52.037 -0.164 0.000 0.885 204 A CB -0.146 18.765 19.000 -0.149 0.000 0.933 204 A HN 0.480 nan 8.150 nan 0.000 0.506 205 L N 1.850 122.923 121.223 -0.250 0.000 2.319 205 L HA 0.442 4.808 4.340 0.044 0.000 0.280 205 L C -2.416 174.233 176.870 -0.368 0.000 1.099 205 L CA -1.806 52.811 54.840 -0.372 0.000 0.828 205 L CB 0.582 42.508 42.059 -0.222 0.000 1.150 205 L HN 0.001 nan 8.230 nan 0.000 0.442 206 P HA 0.238 nan 4.420 nan 0.000 0.272 206 P C -1.045 176.196 177.300 -0.098 0.000 1.223 206 P CA -0.429 62.467 63.100 -0.339 0.000 0.784 206 P CB 0.553 32.005 31.700 -0.413 0.000 0.923 207 A N 1.548 124.359 122.820 -0.014 0.000 2.483 207 A HA 0.456 4.802 4.320 0.044 0.000 0.238 207 A C 1.482 179.148 177.584 0.137 0.000 1.070 207 A CA 0.759 52.822 52.037 0.043 0.000 0.770 207 A CB -1.129 17.882 19.000 0.019 0.000 1.008 207 A HN 0.869 nan 8.150 nan 0.000 0.497 208 G N 0.223 109.102 108.800 0.133 0.000 2.284 208 G HA2 -0.227 3.759 3.960 0.044 0.000 0.230 208 G HA3 -0.227 3.759 3.960 0.044 0.000 0.230 208 G C 0.061 175.069 174.900 0.180 0.000 1.021 208 G CA 0.152 45.332 45.100 0.133 0.000 0.619 208 G HN 0.782 nan 8.290 nan 0.000 0.510 209 W N 0.931 122.200 121.300 -0.051 0.000 2.137 209 W HA 0.639 5.325 4.660 0.044 0.000 0.344 209 W C 0.629 177.167 176.519 0.032 0.000 1.286 209 W CA -0.574 56.745 57.345 -0.042 0.000 1.240 209 W CB 0.057 29.447 29.460 -0.118 0.000 1.141 209 W HN 0.152 nan 8.180 nan 0.000 0.579 210 F N 4.537 124.541 119.950 0.091 0.000 2.384 210 F HA 0.579 5.132 4.527 0.042 0.000 0.338 210 F C -0.458 175.413 175.800 0.118 0.000 1.103 210 F CA -1.045 56.996 58.000 0.067 0.000 1.157 210 F CB 0.371 39.375 39.000 0.007 0.000 1.167 210 F HN 0.153 nan 8.300 nan 0.000 0.529 211 I N 4.927 125.263 120.570 -0.390 0.000 2.644 211 I HA 0.641 4.837 4.170 0.044 0.000 0.291 211 I C -1.751 174.096 176.117 -0.451 0.000 1.180 211 I CA -0.547 60.636 61.300 -0.195 0.000 1.040 211 I CB 1.614 39.594 38.000 -0.033 0.000 1.255 211 I HN 0.766 nan 8.210 nan 0.000 0.422 212 A N 5.718 128.457 122.820 -0.134 0.000 2.319 212 A HA 0.783 5.130 4.320 0.044 0.000 0.310 212 A C -1.485 176.129 177.584 0.049 0.000 1.152 212 A CA -0.396 51.615 52.037 -0.043 0.000 0.783 212 A CB 0.803 19.898 19.000 0.158 0.000 1.184 212 A HN 0.719 nan 8.150 nan 0.000 0.474 213 D N 0.950 121.362 120.400 0.020 0.000 2.610 213 D HA 0.747 5.413 4.640 0.044 0.000 0.271 213 D C -0.953 175.361 176.300 0.023 0.000 1.174 213 D CA -0.692 53.324 54.000 0.027 0.000 0.949 213 D CB 1.269 42.074 40.800 0.009 0.000 1.430 213 D HN 0.281 nan 8.370 nan 0.000 0.467 214 K N -0.176 120.232 120.400 0.013 0.000 2.565 214 K HA 0.520 4.866 4.320 0.044 0.000 0.251 214 K C -1.188 175.408 176.600 -0.007 0.000 0.956 214 K CA -0.363 55.928 56.287 0.006 0.000 0.809 214 K CB 1.603 34.111 32.500 0.013 0.000 1.267 214 K HN 0.618 nan 8.250 nan 0.000 0.438 215 S N 1.412 117.106 115.700 -0.010 0.000 2.730 215 S HA 0.929 5.425 4.470 0.044 0.000 0.284 215 S C 0.133 174.741 174.600 0.013 0.000 1.153 215 S CA -0.357 57.834 58.200 -0.016 0.000 0.995 215 S CB 1.614 64.799 63.200 -0.026 0.000 1.058 215 S HN 0.788 nan 8.310 nan 0.000 0.552 216 G N -0.974 107.843 108.800 0.028 0.000 2.718 216 G HA2 0.732 4.718 3.960 0.044 0.000 0.295 216 G HA3 0.732 4.718 3.960 0.044 0.000 0.295 216 G C -1.439 173.495 174.900 0.056 0.000 1.421 216 G CA -0.474 44.666 45.100 0.067 0.000 0.902 216 G HN 1.216 nan 8.290 nan 0.000 0.501 217 A N -0.273 122.576 122.820 0.047 0.000 2.449 217 A HA 1.021 5.367 4.320 0.044 0.000 0.302 217 A C 0.163 177.778 177.584 0.051 0.000 1.048 217 A CA 0.085 52.145 52.037 0.037 0.000 0.708 217 A CB 1.927 20.921 19.000 -0.010 0.000 1.274 217 A HN 2.053 nan 8.150 nan 0.000 0.410 218 G N 0.652 109.487 108.800 0.058 0.000 2.911 218 G HA2 0.595 4.581 3.960 0.044 0.000 0.299 218 G HA3 0.595 4.581 3.960 0.044 0.000 0.299 218 G C -0.948 173.981 174.900 0.047 0.000 1.283 218 G CA -0.798 44.336 45.100 0.057 0.000 0.805 218 G HN 0.647 nan 8.290 nan 0.000 0.548 219 R N -0.054 120.473 120.500 0.045 0.000 2.649 219 R HA 0.387 4.753 4.340 0.044 0.000 0.270 219 R C 0.382 176.708 176.300 0.042 0.000 1.105 219 R CA -0.410 55.713 56.100 0.038 0.000 1.193 219 R CB -0.094 30.226 30.300 0.033 0.000 1.120 219 R HN 0.757 nan 8.270 nan 0.000 0.561 220 R N -0.081 120.441 120.500 0.037 0.000 3.416 220 R HA -0.242 4.124 4.340 0.044 0.000 0.263 220 R C 0.714 177.042 176.300 0.048 0.000 1.053 220 R CA 0.605 56.728 56.100 0.039 0.000 0.705 220 R CB -2.201 28.120 30.300 0.035 0.000 1.124 220 R HN 1.133 nan 8.270 nan 0.000 0.444 221 G N -1.150 107.678 108.800 0.047 0.000 2.159 221 G HA2 -0.358 3.629 3.960 0.044 0.000 0.256 221 G HA3 -0.358 3.629 3.960 0.044 0.000 0.256 221 G C 0.134 175.078 174.900 0.074 0.000 0.977 221 G CA 0.280 45.411 45.100 0.052 0.000 0.652 221 G HN 0.437 nan 8.290 nan 0.000 0.531 222 S N -0.117 115.634 115.700 0.084 0.000 2.531 222 S HA 0.657 5.153 4.470 0.044 0.000 0.279 222 S C 0.344 175.010 174.600 0.111 0.000 1.305 222 S CA 0.281 58.554 58.200 0.122 0.000 1.058 222 S CB 1.780 65.053 63.200 0.123 0.000 0.899 222 S HN 0.779 nan 8.310 nan 0.000 0.493 223 R N 0.682 121.264 120.500 0.137 0.000 2.629 223 R HA 0.671 5.038 4.340 0.044 0.000 0.266 223 R C -0.575 175.789 176.300 0.106 0.000 1.051 223 R CA 0.020 56.176 56.100 0.093 0.000 0.895 223 R CB 1.447 31.774 30.300 0.045 0.000 1.246 223 R HN 0.878 nan 8.270 nan 0.000 0.459 224 G N 1.860 110.682 108.800 0.036 0.000 2.506 224 G HA2 0.569 4.555 3.960 0.044 0.000 0.292 224 G HA3 0.569 4.555 3.960 0.044 0.000 0.292 224 G C -1.890 172.895 174.900 -0.192 0.000 1.425 224 G CA -0.347 44.673 45.100 -0.133 0.000 0.788 224 G HN 0.659 nan 8.290 nan 0.000 0.490 225 I N -0.109 120.246 120.570 -0.358 0.000 2.842 225 I HA 0.664 4.860 4.170 0.044 0.000 0.297 225 I C -1.325 174.635 176.117 -0.261 0.000 1.380 225 I CA -1.383 59.788 61.300 -0.216 0.000 1.018 225 I CB 2.239 40.166 38.000 -0.120 0.000 1.311 225 I HN 0.761 nan 8.210 nan 0.000 0.439 226 I N 4.229 124.724 120.570 -0.125 0.000 2.509 226 I HA 0.984 5.180 4.170 0.044 0.000 0.293 226 I C -1.029 175.093 176.117 0.009 0.000 1.020 226 I CA -0.409 60.856 61.300 -0.058 0.000 1.088 226 I CB 1.906 39.905 38.000 -0.002 0.000 1.267 226 I HN 0.633 nan 8.210 nan 0.000 0.430 227 A N 4.206 127.055 122.820 0.048 0.000 2.574 227 A HA 0.898 5.244 4.320 0.044 0.000 0.297 227 A C -1.165 176.504 177.584 0.142 0.000 1.062 227 A CA -0.503 51.590 52.037 0.092 0.000 0.686 227 A CB 1.701 20.758 19.000 0.095 0.000 1.285 227 A HN 1.264 nan 8.150 nan 0.000 0.403 228 A N 1.641 124.576 122.820 0.190 0.000 2.303 228 A HA 0.811 5.157 4.320 0.044 0.000 0.320 228 A C -0.456 177.346 177.584 0.363 0.000 1.192 228 A CA -0.329 51.856 52.037 0.247 0.000 0.821 228 A CB 0.272 19.410 19.000 0.230 0.000 1.188 228 A HN 2.145 nan 8.150 nan 0.000 0.492 229 L N 0.438 121.893 121.223 0.386 0.000 2.540 229 L HA 1.066 5.433 4.340 0.044 0.000 0.256 229 L C -0.329 176.793 176.870 0.420 0.000 1.001 229 L CA -0.526 54.589 54.840 0.457 0.000 0.843 229 L CB 2.095 44.396 42.059 0.402 0.000 1.436 229 L HN 1.226 nan 8.230 nan 0.000 0.410 230 G N 0.415 109.358 108.800 0.240 0.000 2.466 230 G HA2 0.534 4.520 3.960 0.044 0.000 0.291 230 G HA3 0.534 4.520 3.960 0.044 0.000 0.291 230 G C -3.448 170.897 174.900 -0.925 0.000 1.460 230 G CA -0.727 44.216 45.100 -0.261 0.000 0.791 230 G HN 0.525 nan 8.290 nan 0.000 0.505 231 P HA 0.260 nan 4.420 nan 0.000 0.274 231 P C -0.656 176.187 177.300 -0.763 0.000 1.246 231 P CA 0.318 62.274 63.100 -1.907 0.000 0.795 231 P CB 0.640 31.446 31.700 -1.490 0.000 1.006 232 D N -0.124 119.966 120.400 -0.517 0.000 2.772 232 D HA -0.172 4.494 4.640 0.044 0.000 0.233 232 D C 0.978 177.194 176.300 -0.140 0.000 1.143 232 D CA 1.608 55.469 54.000 -0.231 0.000 0.700 232 D CB -2.062 38.617 40.800 -0.202 0.000 1.076 232 D HN 0.876 nan 8.370 nan 0.000 0.430 233 G N 0.361 109.116 108.800 -0.075 0.000 2.203 233 G HA2 -0.353 3.634 3.960 0.044 0.000 0.263 233 G HA3 -0.353 3.634 3.960 0.044 0.000 0.263 233 G C 0.196 175.107 174.900 0.017 0.000 1.012 233 G CA 1.241 46.381 45.100 0.067 0.000 0.749 233 G HN 0.802 nan 8.290 nan 0.000 0.512 234 K N -0.923 119.397 120.400 -0.134 0.000 2.508 234 K HA 0.726 5.073 4.320 0.044 0.000 0.260 234 K C -3.312 173.066 176.600 -0.369 0.000 0.949 234 K CA -2.411 53.644 56.287 -0.388 0.000 0.834 234 K CB 3.201 35.522 32.500 -0.298 0.000 1.365 234 K HN -0.004 nan 8.250 nan 0.000 0.437 235 P HA 0.031 nan 4.420 nan 0.000 0.275 235 P C -0.149 177.112 177.300 -0.066 0.000 1.228 235 P CA -0.316 62.669 63.100 -0.190 0.000 0.786 235 P CB 1.302 32.869 31.700 -0.221 0.000 0.927 236 S N 1.458 117.221 115.700 0.105 0.000 2.744 236 S HA 0.273 4.770 4.470 0.044 0.000 0.265 236 S C 0.486 175.163 174.600 0.128 0.000 1.065 236 S CA -0.476 57.789 58.200 0.108 0.000 1.191 236 S CB 0.339 63.621 63.200 0.136 0.000 1.150 236 S HN 0.411 nan 8.310 nan 0.000 0.646 237 R N 0.143 120.773 120.500 0.218 0.000 2.774 237 R HA 0.621 4.988 4.340 0.044 0.000 0.272 237 R C -1.540 174.856 176.300 0.161 0.000 1.000 237 R CA -0.686 55.486 56.100 0.120 0.000 0.906 237 R CB 1.657 31.949 30.300 -0.013 0.000 1.227 237 R HN 0.177 nan 8.270 nan 0.000 0.468 238 I N 1.866 122.486 120.570 0.083 0.000 2.392 238 I HA 0.379 4.575 4.170 0.044 0.000 0.295 238 I C -0.537 175.618 176.117 0.064 0.000 0.985 238 I CA -0.950 60.401 61.300 0.084 0.000 1.221 238 I CB 1.955 39.985 38.000 0.049 0.000 1.366 238 I HN 0.163 nan 8.210 nan 0.000 0.467 239 V N 7.085 127.055 119.914 0.095 0.000 2.588 239 V HA 0.454 4.600 4.120 0.044 0.000 0.304 239 V C -0.394 175.722 176.094 0.036 0.000 1.042 239 V CA -0.616 61.737 62.300 0.089 0.000 0.877 239 V CB 2.356 34.301 31.823 0.203 0.000 0.996 239 V HN 0.381 nan 8.190 nan 0.000 0.425 240 V N 6.399 126.307 119.914 -0.009 0.000 2.531 240 V HA 0.595 4.741 4.120 0.044 0.000 0.301 240 V C -0.582 175.467 176.094 -0.075 0.000 1.034 240 V CA -0.368 61.881 62.300 -0.084 0.000 0.865 240 V CB 1.872 33.669 31.823 -0.042 0.000 0.995 240 V HN 0.715 nan 8.190 nan 0.000 0.424 241 I N 5.143 125.561 120.570 -0.253 0.000 2.499 241 I HA 0.595 4.792 4.170 0.044 0.000 0.288 241 I C -1.373 174.425 176.117 -0.532 0.000 1.048 241 I CA -0.553 60.618 61.300 -0.216 0.000 1.062 241 I CB 2.086 40.027 38.000 -0.098 0.000 1.238 241 I HN 0.455 nan 8.210 nan 0.000 0.426 242 Y N 2.708 122.815 120.300 -0.322 0.000 2.553 242 Y HA 0.701 5.277 4.550 0.043 0.000 0.347 242 Y C 0.092 175.767 175.900 -0.375 0.000 1.019 242 Y CA -0.799 57.055 58.100 -0.410 0.000 1.032 242 Y CB 2.578 40.582 38.460 -0.760 0.000 1.284 242 Y HN 0.432 nan 8.280 nan 0.000 0.466 243 T N 0.629 115.272 114.554 0.149 0.000 2.932 243 T HA 0.622 4.998 4.350 0.044 0.000 0.318 243 T C -1.515 173.397 174.700 0.352 0.000 1.265 243 T CA -0.354 61.912 62.100 0.278 0.000 1.036 243 T CB 1.557 70.513 68.868 0.146 0.000 1.209 243 T HN 0.706 nan 8.240 nan 0.000 0.484 244 T N 1.173 115.945 114.554 0.363 0.000 2.894 244 T HA 0.623 4.999 4.350 0.044 0.000 0.309 244 T C 0.785 175.564 174.700 0.132 0.000 1.208 244 T CA 0.988 63.218 62.100 0.217 0.000 1.016 244 T CB 0.926 69.908 68.868 0.190 0.000 1.192 244 T HN 1.709 nan 8.240 nan 0.000 0.491 245 G N 1.907 110.758 108.800 0.085 0.000 2.213 245 G HA2 -0.194 3.793 3.960 0.044 0.000 0.226 245 G HA3 -0.194 3.793 3.960 0.044 0.000 0.226 245 G C 0.425 175.350 174.900 0.043 0.000 0.992 245 G CA 0.431 45.562 45.100 0.052 0.000 0.632 245 G HN 1.157 nan 8.290 nan 0.000 0.511 246 S N -0.012 115.719 115.700 0.050 0.000 2.562 246 S HA 0.484 4.980 4.470 0.044 0.000 0.281 246 S C 1.518 176.133 174.600 0.025 0.000 1.333 246 S CA 0.253 58.472 58.200 0.031 0.000 1.052 246 S CB 0.672 63.892 63.200 0.034 0.000 0.884 246 S HN 0.413 nan 8.310 nan 0.000 0.506 247 R N 1.562 122.070 120.500 0.014 0.000 2.334 247 R HA 0.145 4.511 4.340 0.044 0.000 0.216 247 R C 0.146 176.455 176.300 0.016 0.000 0.905 247 R CA -0.160 55.952 56.100 0.019 0.000 1.064 247 R CB 0.198 30.514 30.300 0.026 0.000 1.046 247 R HN 0.434 nan 8.270 nan 0.000 0.508 248 K N 1.941 122.348 120.400 0.010 0.000 2.276 248 K HA 0.079 4.426 4.320 0.044 0.000 0.259 248 K C 0.272 176.877 176.600 0.008 0.000 1.001 248 K CA 0.222 56.513 56.287 0.007 0.000 0.927 248 K CB 0.652 33.153 32.500 0.001 0.000 0.969 248 K HN -0.021 nan 8.250 nan 0.000 0.490 249 K N 0.613 121.015 120.400 0.004 0.000 2.168 249 K HA 0.045 4.392 4.320 0.044 0.000 0.258 249 K C 1.480 178.080 176.600 -0.000 0.000 1.010 249 K CA -0.191 56.098 56.287 0.003 0.000 0.929 249 K CB 0.364 32.865 32.500 0.001 0.000 0.998 249 K HN 0.427 nan 8.250 nan 0.000 0.479 250 T N 1.567 116.120 114.554 -0.001 0.000 2.624 250 T HA -0.218 4.159 4.350 0.044 0.000 0.266 250 T C 1.109 175.802 174.700 -0.012 0.000 1.050 250 T CA 1.925 64.022 62.100 -0.007 0.000 1.163 250 T CB -0.250 68.611 68.868 -0.011 0.000 0.861 250 T HN 0.577 nan 8.240 nan 0.000 0.443 251 D N 0.257 120.650 120.400 -0.012 0.000 2.144 251 D HA -0.066 4.601 4.640 0.044 0.000 0.199 251 D C 2.153 178.442 176.300 -0.018 0.000 0.984 251 D CA 0.884 54.874 54.000 -0.016 0.000 0.834 251 D CB -0.307 40.484 40.800 -0.015 0.000 0.955 251 D HN 0.567 nan 8.370 nan 0.000 0.465 252 E N 0.702 120.893 120.200 -0.015 0.000 2.072 252 E HA -0.124 4.253 4.350 0.044 0.000 0.191 252 E C 2.093 178.681 176.600 -0.020 0.000 0.985 252 E CA 0.491 56.881 56.400 -0.017 0.000 0.801 252 E CB 0.236 29.928 29.700 -0.012 0.000 0.750 252 E HN 0.130 nan 8.360 nan 0.000 0.452 253 R N 0.336 120.827 120.500 -0.014 0.000 2.083 253 R HA -0.119 4.247 4.340 0.044 0.000 0.237 253 R C 2.212 178.498 176.300 -0.024 0.000 1.137 253 R CA 1.530 57.622 56.100 -0.013 0.000 0.951 253 R CB -0.318 29.983 30.300 0.000 0.000 0.851 253 R HN 0.195 nan 8.270 nan 0.000 0.434 254 N N 0.703 119.387 118.700 -0.025 0.000 2.069 254 N HA -0.164 4.602 4.740 0.044 0.000 0.191 254 N C 1.718 177.203 175.510 -0.042 0.000 1.031 254 N CA 1.266 54.296 53.050 -0.034 0.000 0.852 254 N CB -0.321 38.147 38.487 -0.032 0.000 1.018 254 N HN 0.205 nan 8.380 nan 0.000 0.423 255 R N 0.543 121.020 120.500 -0.039 0.000 2.091 255 R HA -0.083 4.283 4.340 0.044 0.000 0.238 255 R C 1.988 178.257 176.300 -0.053 0.000 1.136 255 R CA 1.079 57.153 56.100 -0.044 0.000 0.959 255 R CB -0.086 30.192 30.300 -0.037 0.000 0.856 255 R HN 0.337 nan 8.270 nan 0.000 0.437 256 Q N 0.402 120.171 119.800 -0.052 0.000 2.084 256 Q HA -0.103 4.264 4.340 0.044 0.000 0.202 256 Q C 2.209 178.158 176.000 -0.085 0.000 0.978 256 Q CA 1.325 57.087 55.803 -0.067 0.000 0.844 256 Q CB -0.206 28.496 28.738 -0.059 0.000 0.898 256 Q HN 0.420 nan 8.270 nan 0.000 0.426 257 I N 0.604 121.128 120.570 -0.077 0.000 2.226 257 I HA -0.271 3.926 4.170 0.044 0.000 0.245 257 I C 2.329 178.393 176.117 -0.088 0.000 1.100 257 I CA 1.070 62.317 61.300 -0.089 0.000 1.374 257 I CB -0.436 37.519 38.000 -0.075 0.000 1.057 257 I HN 0.064 nan 8.210 nan 0.000 0.413 258 A N 0.423 123.198 122.820 -0.075 0.000 1.902 258 A HA -0.237 4.109 4.320 0.044 0.000 0.217 258 A C 2.224 179.758 177.584 -0.083 0.000 1.181 258 A CA 1.760 53.752 52.037 -0.075 0.000 0.623 258 A CB -0.594 18.366 19.000 -0.067 0.000 0.818 258 A HN 0.451 nan 8.150 nan 0.000 0.443 259 E N -0.439 119.712 120.200 -0.082 0.000 2.110 259 E HA -0.143 4.234 4.350 0.044 0.000 0.193 259 E C 1.876 178.416 176.600 -0.100 0.000 0.988 259 E CA 1.080 57.430 56.400 -0.083 0.000 0.804 259 E CB -0.293 29.361 29.700 -0.075 0.000 0.745 259 E HN 0.713 nan 8.360 nan 0.000 0.458 260 I N 0.903 121.393 120.570 -0.134 0.000 2.163 260 I HA -0.232 3.965 4.170 0.044 0.000 0.243 260 I C 2.581 178.613 176.117 -0.142 0.000 1.085 260 I CA 1.324 62.508 61.300 -0.194 0.000 1.347 260 I CB -0.607 37.228 38.000 -0.275 0.000 1.044 260 I HN 0.170 nan 8.210 nan 0.000 0.408 261 G N 0.442 109.182 108.800 -0.101 0.000 2.446 261 G HA2 -0.282 3.704 3.960 0.044 0.000 0.217 261 G HA3 -0.282 3.704 3.960 0.044 0.000 0.217 261 G C 1.848 176.705 174.900 -0.071 0.000 1.168 261 G CA 0.890 45.952 45.100 -0.062 0.000 0.771 261 G HN 0.510 nan 8.290 nan 0.000 0.551 262 A N 0.335 123.102 122.820 -0.088 0.000 1.972 262 A HA -0.008 4.339 4.320 0.044 0.000 0.219 262 A C 2.628 180.179 177.584 -0.055 0.000 1.169 262 A CA 2.328 54.307 52.037 -0.097 0.000 0.635 262 A CB -0.686 18.260 19.000 -0.090 0.000 0.810 262 A HN 0.438 nan 8.150 nan 0.000 0.446 263 S N -0.268 115.423 115.700 -0.015 0.000 2.371 263 S HA -0.105 4.392 4.470 0.044 0.000 0.224 263 S C 1.923 176.621 174.600 0.163 0.000 1.029 263 S CA 1.477 59.728 58.200 0.085 0.000 0.978 263 S CB -0.532 62.696 63.200 0.047 0.000 0.833 263 S HN 0.740 nan 8.310 nan 0.000 0.466 264 L N -0.097 121.195 121.223 0.116 0.000 2.240 264 L HA 0.227 4.593 4.340 0.044 0.000 0.211 264 L C 1.923 179.013 176.870 0.366 0.000 1.106 264 L CA 1.142 56.125 54.840 0.238 0.000 0.793 264 L CB -0.672 41.535 42.059 0.247 0.000 0.927 264 L HN 0.183 nan 8.230 nan 0.000 0.446 265 I N 0.788 121.459 120.570 0.170 0.000 2.163 265 I HA -0.204 3.992 4.170 0.044 0.000 0.240 265 I C 2.622 178.770 176.117 0.053 0.000 1.081 265 I CA 1.515 62.823 61.300 0.013 0.000 1.353 265 I CB -1.035 36.744 38.000 -0.368 0.000 1.054 265 I HN 0.489 nan 8.210 nan 0.000 0.407 266 K N 0.366 120.734 120.400 -0.053 0.000 2.044 266 K HA -0.205 4.142 4.320 0.044 0.000 0.210 266 K C 1.564 178.022 176.600 -0.236 0.000 1.049 266 K CA 1.516 57.685 56.287 -0.195 0.000 0.927 266 K CB -0.069 32.228 32.500 -0.339 0.000 0.713 266 K HN 0.413 nan 8.250 nan 0.000 0.443 267 H N -1.227 117.932 119.070 0.148 0.000 2.537 267 H HA -0.040 4.542 4.556 0.044 0.000 0.295 267 H C 0.977 176.439 175.328 0.223 0.000 1.054 267 H CA -0.149 55.989 56.048 0.150 0.000 1.156 267 H CB -0.052 29.764 29.762 0.091 0.000 1.468 267 H HN 0.451 nan 8.280 nan 0.000 0.551 268 W N 2.350 123.742 121.300 0.153 0.000 2.335 268 W HA -0.134 4.552 4.660 0.043 0.000 0.311 268 W C 0.751 177.358 176.519 0.147 0.000 1.213 268 W CA 2.500 59.959 57.345 0.189 0.000 1.274 268 W CB 0.196 29.831 29.460 0.291 0.000 1.148 268 W HN 0.438 nan 8.180 nan 0.000 0.498 269 G N 0.000 109.019 108.800 0.366 0.000 5.446 269 G HA2 0.000 3.986 3.960 0.044 0.000 0.244 269 G HA3 0.000 3.986 3.960 0.044 0.000 0.244 269 G CA 0.000 45.229 45.100 0.215 0.000 0.502 269 G HN 0.000 nan 8.290 nan 0.000 0.925