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 1jtd_1_A DATA FIRST_RESID 27 DATA SEQUENCE PETLVKVKDA EDQLGARVGY IELDLNSGKI LESFRPEERF PMMSTFKVLL DATA SEQUENCE cGAVLSRVDA GQEQLGRRIH YSQNDLVEYS PVTEKHLTDG MTVRELcSAA DATA SEQUENCE ITMSDNTAAN LLLTTIGGPK ELTAFLHNMG DHVTRLDRWE PELNEAIPND DATA SEQUENCE ERDTTMPVAM ATTLRKLLTG ELLTLASRQQ LIDWMEADKV AGPLLRSALP DATA SEQUENCE AGWFIADKSG AGERGSRGII AALGPDGKPS RIVVIYTTGS QATMDERNRQ DATA SEQUENCE IAEIGASLIK HW 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 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P C 0.000 177.194 177.300 -0.176 0.000 1.155 27 P CA 0.000 63.035 63.100 -0.107 0.000 0.800 27 P CB 0.000 31.662 31.700 -0.063 0.000 0.726 28 E N 0.253 120.272 120.200 -0.301 0.000 2.299 28 E HA -0.031 4.336 4.350 0.028 0.000 0.193 28 E C 0.948 177.351 176.600 -0.328 0.000 0.998 28 E CA 1.279 57.459 56.400 -0.366 0.000 0.851 28 E CB 0.359 29.649 29.700 -0.684 0.000 0.795 28 E HN 0.263 nan 8.360 nan 0.000 0.492 29 T N 1.517 115.884 114.554 -0.312 0.000 2.857 29 T HA -0.020 4.347 4.350 0.028 0.000 0.266 29 T C 1.910 176.415 174.700 -0.324 0.000 1.048 29 T CA 0.369 62.302 62.100 -0.277 0.000 1.139 29 T CB -0.066 68.673 68.868 -0.215 0.000 0.874 29 T HN 0.153 nan 8.240 nan 0.000 0.455 30 L N 1.067 122.135 121.223 -0.259 0.000 2.046 30 L HA -0.123 4.234 4.340 0.028 0.000 0.208 30 L C 2.485 179.174 176.870 -0.302 0.000 1.077 30 L CA 1.282 55.964 54.840 -0.264 0.000 0.747 30 L CB -0.391 41.574 42.059 -0.156 0.000 0.896 30 L HN 0.149 nan 8.230 nan 0.000 0.432 31 V N 0.190 119.964 119.914 -0.233 0.000 2.255 31 V HA -0.334 3.803 4.120 0.028 0.000 0.247 31 V C 2.525 178.494 176.094 -0.208 0.000 1.051 31 V CA 2.200 64.380 62.300 -0.200 0.000 1.018 31 V CB -0.612 31.122 31.823 -0.149 0.000 0.641 31 V HN 0.428 nan 8.190 nan 0.000 0.445 32 K N 0.393 120.669 120.400 -0.206 0.000 2.057 32 K HA -0.134 4.203 4.320 0.028 0.000 0.207 32 K C 1.837 178.308 176.600 -0.215 0.000 1.049 32 K CA 1.770 57.948 56.287 -0.181 0.000 0.931 32 K CB -0.755 31.645 32.500 -0.166 0.000 0.714 32 K HN 0.281 nan 8.250 nan 0.000 0.440 33 V N 1.205 120.935 119.914 -0.307 0.000 2.295 33 V HA -0.256 3.881 4.120 0.028 0.000 0.246 33 V C 2.143 178.059 176.094 -0.297 0.000 1.049 33 V CA 2.194 64.307 62.300 -0.312 0.000 1.024 33 V CB -0.435 31.139 31.823 -0.414 0.000 0.648 33 V HN 0.362 nan 8.190 nan 0.000 0.447 34 K N -0.113 120.024 120.400 -0.438 0.000 2.147 34 K HA -0.231 4.106 4.320 0.028 0.000 0.205 34 K C 1.908 178.406 176.600 -0.171 0.000 1.049 34 K CA 1.757 57.811 56.287 -0.389 0.000 0.936 34 K CB -0.287 31.961 32.500 -0.421 0.000 0.722 34 K HN 0.516 nan 8.250 nan 0.000 0.446 35 D N 0.577 120.887 120.400 -0.151 0.000 2.178 35 D HA -0.084 4.573 4.640 0.028 0.000 0.202 35 D C 1.712 177.977 176.300 -0.060 0.000 0.974 35 D CA 1.035 54.982 54.000 -0.089 0.000 0.841 35 D CB 0.109 40.857 40.800 -0.086 0.000 0.953 35 D HN 0.176 nan 8.370 nan 0.000 0.478 36 A N 0.404 123.183 122.820 -0.068 0.000 1.930 36 A HA -0.160 4.177 4.320 0.028 0.000 0.217 36 A C 2.119 179.709 177.584 0.009 0.000 1.175 36 A CA 1.364 53.383 52.037 -0.031 0.000 0.627 36 A CB -0.538 18.441 19.000 -0.036 0.000 0.815 36 A HN 0.294 nan 8.150 nan 0.000 0.443 37 E N -0.176 120.039 120.200 0.025 0.000 2.072 37 E HA -0.180 4.187 4.350 0.028 0.000 0.191 37 E C 1.421 178.049 176.600 0.046 0.000 0.985 37 E CA 1.155 57.599 56.400 0.074 0.000 0.801 37 E CB -0.206 29.575 29.700 0.134 0.000 0.750 37 E HN 0.535 nan 8.360 nan 0.000 0.452 38 D N 0.646 121.057 120.400 0.017 0.000 2.104 38 D HA -0.163 4.494 4.640 0.028 0.000 0.194 38 D C 2.072 178.378 176.300 0.011 0.000 0.994 38 D CA 1.000 55.007 54.000 0.011 0.000 0.830 38 D CB -0.198 40.598 40.800 -0.008 0.000 0.959 38 D HN 0.094 nan 8.370 nan 0.000 0.452 39 Q N -0.048 119.754 119.800 0.004 0.000 2.079 39 Q HA -0.001 4.356 4.340 0.028 0.000 0.200 39 Q C 2.481 178.490 176.000 0.014 0.000 0.974 39 Q CA 0.630 56.435 55.803 0.004 0.000 0.840 39 Q CB -0.228 28.507 28.738 -0.005 0.000 0.898 39 Q HN 0.386 nan 8.270 nan 0.000 0.430 40 L N -0.748 120.490 121.223 0.024 0.000 2.509 40 L HA 0.169 4.525 4.340 0.028 0.000 0.222 40 L C 0.925 177.820 176.870 0.042 0.000 1.123 40 L CA 0.341 55.202 54.840 0.034 0.000 0.856 40 L CB -0.255 41.830 42.059 0.044 0.000 0.985 40 L HN 0.296 nan 8.230 nan 0.000 0.456 41 G N 1.100 109.926 108.800 0.043 0.000 2.338 41 G HA2 -0.107 3.870 3.960 0.028 0.000 0.296 41 G HA3 -0.107 3.870 3.960 0.028 0.000 0.296 41 G C 0.057 174.994 174.900 0.061 0.000 1.040 41 G CA 0.381 45.509 45.100 0.047 0.000 1.004 41 G HN 0.612 nan 8.290 nan 0.000 0.509 42 A N -0.886 121.983 122.820 0.081 0.000 2.557 42 A HA 0.885 5.222 4.320 0.028 0.000 0.292 42 A C 0.048 177.722 177.584 0.149 0.000 1.139 42 A CA -0.727 51.373 52.037 0.105 0.000 0.665 42 A CB 0.960 20.024 19.000 0.107 0.000 1.285 42 A HN 0.492 nan 8.150 nan 0.000 0.433 43 R N -0.254 120.358 120.500 0.188 0.000 2.441 43 R HA 0.562 4.918 4.340 0.028 0.000 0.284 43 R C -1.283 175.234 176.300 0.362 0.000 1.070 43 R CA -0.216 56.046 56.100 0.270 0.000 1.047 43 R CB 1.226 31.679 30.300 0.256 0.000 1.016 43 R HN 0.419 nan 8.270 nan 0.000 0.477 44 V N 1.626 121.764 119.914 0.373 0.000 2.577 44 V HA 0.450 4.587 4.120 0.028 0.000 0.303 44 V C 0.157 176.425 176.094 0.290 0.000 1.042 44 V CA -0.866 61.593 62.300 0.264 0.000 0.872 44 V CB 2.070 34.029 31.823 0.228 0.000 0.998 44 V HN 0.958 nan 8.190 nan 0.000 0.423 45 G N 2.739 111.493 108.800 -0.077 0.000 2.379 45 G HA2 0.639 4.616 3.960 0.028 0.000 0.327 45 G HA3 0.639 4.616 3.960 0.028 0.000 0.327 45 G C -1.843 173.125 174.900 0.114 0.000 1.145 45 G CA -0.463 44.634 45.100 -0.005 0.000 0.905 45 G HN 0.640 nan 8.290 nan 0.000 0.466 46 Y N 1.819 122.176 120.300 0.094 0.000 2.470 46 Y HA 0.683 5.254 4.550 0.035 0.000 0.341 46 Y C -1.565 174.384 175.900 0.082 0.000 1.021 46 Y CA -1.353 56.791 58.100 0.074 0.000 1.025 46 Y CB 2.230 40.758 38.460 0.114 0.000 1.266 46 Y HN 0.604 nan 8.280 nan 0.000 0.448 47 I N 5.017 125.204 120.570 -0.639 0.000 2.644 47 I HA 0.383 4.570 4.170 0.028 0.000 0.291 47 I C -1.832 173.881 176.117 -0.673 0.000 1.180 47 I CA -0.232 60.779 61.300 -0.482 0.000 1.040 47 I CB 1.979 39.877 38.000 -0.170 0.000 1.255 47 I HN 0.727 nan 8.210 nan 0.000 0.422 48 E N 7.327 127.237 120.200 -0.483 0.000 2.182 48 E HA 0.518 4.885 4.350 0.028 0.000 0.258 48 E C -1.954 174.561 176.600 -0.143 0.000 0.879 48 E CA -0.653 55.570 56.400 -0.296 0.000 0.754 48 E CB 1.292 30.890 29.700 -0.170 0.000 1.162 48 E HN 0.572 nan 8.360 nan 0.000 0.419 49 L N 3.668 124.830 121.223 -0.102 0.000 2.331 49 L HA 0.335 4.692 4.340 0.028 0.000 0.275 49 L C -0.572 176.271 176.870 -0.045 0.000 1.022 49 L CA -0.472 54.332 54.840 -0.061 0.000 0.812 49 L CB 1.806 43.840 42.059 -0.041 0.000 1.257 49 L HN 0.598 nan 8.230 nan 0.000 0.435 50 D N 1.397 121.772 120.400 -0.042 0.000 2.316 50 D HA 0.130 4.787 4.640 0.028 0.000 0.245 50 D C 1.036 177.331 176.300 -0.008 0.000 1.171 50 D CA -0.284 53.696 54.000 -0.034 0.000 0.856 50 D CB 0.851 41.626 40.800 -0.040 0.000 1.090 50 D HN 0.415 nan 8.370 nan 0.000 0.476 51 L N 4.685 125.917 121.223 0.014 0.000 2.081 51 L HA -0.151 4.206 4.340 0.028 0.000 0.212 51 L C 1.364 178.237 176.870 0.006 0.000 1.080 51 L CA 1.877 56.728 54.840 0.020 0.000 0.754 51 L CB -0.914 41.167 42.059 0.037 0.000 0.893 51 L HN 0.522 nan 8.230 nan 0.000 0.433 52 N N -1.055 117.646 118.700 0.001 0.000 2.081 52 N HA -0.145 4.612 4.740 0.028 0.000 0.191 52 N C 1.993 177.499 175.510 -0.007 0.000 1.053 52 N CA 1.811 54.858 53.050 -0.005 0.000 0.846 52 N CB -0.346 38.137 38.487 -0.006 0.000 1.032 52 N HN 0.498 nan 8.380 nan 0.000 0.431 53 S N -1.092 114.603 115.700 -0.009 0.000 2.428 53 S HA 0.090 4.577 4.470 0.028 0.000 0.230 53 S C 1.524 176.119 174.600 -0.009 0.000 1.014 53 S CA 0.879 59.073 58.200 -0.010 0.000 0.957 53 S CB -0.446 62.747 63.200 -0.012 0.000 0.784 53 S HN 0.548 nan 8.310 nan 0.000 0.499 54 G N 1.420 110.214 108.800 -0.010 0.000 2.160 54 G HA2 -0.299 3.678 3.960 0.028 0.000 0.244 54 G HA3 -0.299 3.678 3.960 0.028 0.000 0.244 54 G C -0.163 174.730 174.900 -0.013 0.000 1.022 54 G CA 0.393 45.488 45.100 -0.009 0.000 0.741 54 G HN 0.831 nan 8.290 nan 0.000 0.508 55 K N 0.236 120.626 120.400 -0.017 0.000 2.174 55 K HA 0.594 4.931 4.320 0.028 0.000 0.275 55 K C 0.707 177.292 176.600 -0.025 0.000 1.015 55 K CA -1.016 55.261 56.287 -0.018 0.000 0.933 55 K CB 0.416 32.905 32.500 -0.019 0.000 1.025 55 K HN 0.189 nan 8.250 nan 0.000 0.463 56 I N 6.446 127.004 120.570 -0.019 0.000 2.436 56 I HA -0.042 4.145 4.170 0.028 0.000 0.289 56 I C 0.972 177.076 176.117 -0.022 0.000 1.083 56 I CA -0.036 61.251 61.300 -0.022 0.000 1.372 56 I CB 0.588 38.584 38.000 -0.008 0.000 1.408 56 I HN 0.657 nan 8.210 nan 0.000 0.516 57 L N 4.782 125.984 121.223 -0.035 0.000 2.416 57 L HA 0.235 4.592 4.340 0.028 0.000 0.216 57 L C 0.436 177.307 176.870 0.002 0.000 1.098 57 L CA 0.483 55.302 54.840 -0.034 0.000 0.840 57 L CB 0.028 42.041 42.059 -0.075 0.000 0.981 57 L HN 0.610 nan 8.230 nan 0.000 0.462 58 E N -0.454 119.764 120.200 0.030 0.000 2.401 58 E HA 0.410 4.777 4.350 0.028 0.000 0.283 58 E C -1.358 175.328 176.600 0.145 0.000 1.053 58 E CA -0.372 56.097 56.400 0.114 0.000 0.842 58 E CB 1.623 31.442 29.700 0.197 0.000 1.222 58 E HN 0.021 nan 8.360 nan 0.000 0.429 59 S N 1.745 117.581 115.700 0.227 0.000 2.587 59 S HA 0.827 5.314 4.470 0.028 0.000 0.269 59 S C -1.702 173.134 174.600 0.393 0.000 1.154 59 S CA -0.890 57.466 58.200 0.260 0.000 0.824 59 S CB 1.131 64.405 63.200 0.123 0.000 1.118 59 S HN 0.644 nan 8.310 nan 0.000 0.462 60 F N 1.735 121.803 119.950 0.196 0.000 2.651 60 F HA 0.569 5.113 4.527 0.028 0.000 0.329 60 F C 0.208 176.112 175.800 0.173 0.000 1.186 60 F CA -0.573 57.523 58.000 0.160 0.000 1.046 60 F CB 1.479 40.568 39.000 0.148 0.000 1.296 60 F HN 0.928 nan 8.300 nan 0.000 0.497 61 R N 3.747 123.995 120.500 -0.419 0.000 3.516 61 R HA -0.158 4.199 4.340 0.028 0.000 0.271 61 R C -2.030 174.284 176.300 0.023 0.000 1.098 61 R CA 0.707 56.652 56.100 -0.258 0.000 0.732 61 R CB -1.354 28.777 30.300 -0.281 0.000 1.152 61 R HN 0.519 nan 8.270 nan 0.000 0.455 62 P HA -0.191 nan 4.420 nan 0.000 0.219 62 P C 0.342 177.691 177.300 0.080 0.000 1.146 62 P CA 1.393 64.540 63.100 0.079 0.000 0.808 62 P CB 0.196 31.930 31.700 0.057 0.000 0.779 63 E N -0.608 119.619 120.200 0.045 0.000 2.501 63 E HA 0.117 4.484 4.350 0.028 0.000 0.200 63 E C 0.156 176.760 176.600 0.007 0.000 1.016 63 E CA -0.177 56.241 56.400 0.030 0.000 0.921 63 E CB 0.276 29.982 29.700 0.010 0.000 1.034 63 E HN 0.478 nan 8.360 nan 0.000 0.468 64 E N 1.198 121.409 120.200 0.018 0.000 2.283 64 E HA 0.297 4.664 4.350 0.028 0.000 0.271 64 E C -0.104 176.416 176.600 -0.132 0.000 1.031 64 E CA -0.466 55.871 56.400 -0.105 0.000 0.868 64 E CB 1.351 30.933 29.700 -0.198 0.000 1.094 64 E HN -0.028 nan 8.360 nan 0.000 0.401 65 R N 1.465 121.794 120.500 -0.286 0.000 2.410 65 R HA 0.455 4.812 4.340 0.028 0.000 0.288 65 R C -0.794 175.184 176.300 -0.536 0.000 1.051 65 R CA -0.108 55.840 56.100 -0.255 0.000 1.021 65 R CB 0.571 30.765 30.300 -0.177 0.000 1.032 65 R HN 0.343 nan 8.270 nan 0.000 0.481 66 F N 1.859 121.688 119.950 -0.203 0.000 2.591 66 F HA 0.327 4.870 4.527 0.026 0.000 0.309 66 F C -2.065 173.539 175.800 -0.326 0.000 1.098 66 F CA -2.574 55.279 58.000 -0.245 0.000 0.937 66 F CB 2.049 40.855 39.000 -0.322 0.000 1.250 66 F HN 0.344 nan 8.300 nan 0.000 0.447 67 P HA 0.132 nan 4.420 nan 0.000 0.267 67 P C 0.221 177.479 177.300 -0.070 0.000 1.205 67 P CA 0.065 63.148 63.100 -0.027 0.000 0.765 67 P CB 0.889 32.613 31.700 0.041 0.000 0.828 68 M N 2.054 121.629 119.600 -0.042 0.000 2.200 68 M HA -0.097 4.400 4.480 0.028 0.000 0.265 68 M C 1.218 177.676 176.300 0.263 0.000 1.066 68 M CA 1.363 56.724 55.300 0.102 0.000 1.127 68 M CB -0.523 32.174 32.600 0.161 0.000 1.379 68 M HN 0.395 nan 8.290 nan 0.000 0.420 69 M N -1.542 118.188 119.600 0.217 0.000 7.319 69 M HA -0.337 4.159 4.480 0.028 0.000 0.104 69 M C 1.054 177.550 176.300 0.327 0.000 0.480 69 M CA 1.096 56.541 55.300 0.240 0.000 1.311 69 M CB -1.338 31.383 32.600 0.202 0.000 0.421 69 M HN 0.043 nan 8.290 nan 0.000 0.175 70 S N -0.087 115.739 115.700 0.210 0.000 2.537 70 S HA -0.091 4.396 4.470 0.028 0.000 0.240 70 S C 1.570 176.161 174.600 -0.014 0.000 0.981 70 S CA 1.536 59.779 58.200 0.073 0.000 0.948 70 S CB -0.779 62.424 63.200 0.006 0.000 0.759 70 S HN 0.793 nan 8.310 nan 0.000 0.531 71 T N 0.420 115.048 114.554 0.124 0.000 2.977 71 T HA -0.130 4.237 4.350 0.028 0.000 0.271 71 T C 1.520 176.281 174.700 0.101 0.000 1.105 71 T CA 0.924 63.087 62.100 0.106 0.000 1.116 71 T CB -0.807 68.189 68.868 0.213 0.000 0.878 71 T HN 0.576 nan 8.240 nan 0.000 0.509 72 F N 1.844 121.835 119.950 0.069 0.000 2.365 72 F HA 0.296 4.836 4.527 0.021 0.000 0.300 72 F C 1.868 177.675 175.800 0.011 0.000 1.090 72 F CA 0.132 58.154 58.000 0.036 0.000 1.408 72 F CB -0.486 38.519 39.000 0.008 0.000 1.060 72 F HN 0.042 nan 8.300 nan 0.000 0.534 73 K N 0.790 120.631 120.400 -0.932 0.000 2.209 73 K HA -0.074 4.263 4.320 0.028 0.000 0.204 73 K C 2.004 178.418 176.600 -0.311 0.000 1.048 73 K CA 1.269 57.071 56.287 -0.809 0.000 0.940 73 K CB -0.349 31.734 32.500 -0.695 0.000 0.729 73 K HN 0.301 nan 8.250 nan 0.000 0.451 74 V N 1.479 121.303 119.914 -0.151 0.000 2.548 74 V HA -0.169 3.967 4.120 0.028 0.000 0.249 74 V C 1.972 178.084 176.094 0.029 0.000 1.055 74 V CA 1.381 63.668 62.300 -0.022 0.000 1.065 74 V CB -0.311 31.530 31.823 0.029 0.000 0.681 74 V HN 0.277 nan 8.190 nan 0.000 0.462 75 L N -0.869 120.388 121.223 0.055 0.000 2.072 75 L HA -0.108 4.249 4.340 0.028 0.000 0.205 75 L C 2.446 179.347 176.870 0.052 0.000 1.079 75 L CA 0.954 55.867 54.840 0.121 0.000 0.752 75 L CB -0.678 41.490 42.059 0.183 0.000 0.906 75 L HN 0.340 nan 8.230 nan 0.000 0.436 76 L N 0.119 121.361 121.223 0.031 0.000 1.989 76 L HA -0.230 4.127 4.340 0.028 0.000 0.211 76 L C 2.472 179.277 176.870 -0.107 0.000 1.071 76 L CA 1.918 56.742 54.840 -0.026 0.000 0.749 76 L CB -0.753 41.304 42.059 -0.003 0.000 0.890 76 L HN 0.235 nan 8.230 nan 0.000 0.431 77 c N 0.239 118.786 118.600 -0.089 0.000 2.432 77 c HA 0.027 4.614 4.570 0.028 0.000 0.280 77 c C 2.753 176.856 174.090 0.021 0.000 1.353 77 c CA 0.392 56.698 56.329 -0.037 0.000 1.766 77 c CB -1.964 40.525 42.510 -0.036 0.000 1.924 77 c HN 0.790 nan 8.230 nan 0.000 0.509 78 G N 0.622 109.422 108.800 0.000 0.000 2.418 78 G HA2 -0.068 3.909 3.960 0.028 0.000 0.217 78 G HA3 -0.068 3.909 3.960 0.028 0.000 0.217 78 G C 1.879 176.641 174.900 -0.229 0.000 1.158 78 G CA 0.995 46.103 45.100 0.013 0.000 0.771 78 G HN 0.587 nan 8.290 nan 0.000 0.545 79 A N 0.053 122.507 122.820 -0.609 0.000 1.933 79 A HA 0.105 4.442 4.320 0.028 0.000 0.218 79 A C 2.600 179.913 177.584 -0.452 0.000 1.175 79 A CA 1.758 53.122 52.037 -1.122 0.000 0.628 79 A CB -0.552 17.791 19.000 -1.096 0.000 0.814 79 A HN 0.252 nan 8.150 nan 0.000 0.444 80 V N 0.060 119.834 119.914 -0.233 0.000 2.295 80 V HA -0.254 3.883 4.120 0.028 0.000 0.246 80 V C 2.555 178.630 176.094 -0.031 0.000 1.049 80 V CA 1.973 64.215 62.300 -0.096 0.000 1.024 80 V CB -0.755 31.041 31.823 -0.044 0.000 0.648 80 V HN 0.573 nan 8.190 nan 0.000 0.447 81 L N -0.001 121.227 121.223 0.009 0.000 2.083 81 L HA -0.166 4.191 4.340 0.028 0.000 0.209 81 L C 2.722 179.607 176.870 0.025 0.000 1.083 81 L CA 1.758 56.626 54.840 0.047 0.000 0.752 81 L CB -0.647 41.458 42.059 0.076 0.000 0.899 81 L HN 0.412 nan 8.230 nan 0.000 0.433 82 S N 0.005 115.709 115.700 0.005 0.000 2.383 82 S HA -0.208 4.279 4.470 0.028 0.000 0.229 82 S C 2.145 176.771 174.600 0.044 0.000 1.030 82 S CA 1.358 59.595 58.200 0.062 0.000 1.002 82 S CB -0.075 63.212 63.200 0.144 0.000 0.829 82 S HN 0.342 nan 8.310 nan 0.000 0.467 83 R N -0.096 120.406 120.500 0.003 0.000 2.090 83 R HA 0.040 4.397 4.340 0.028 0.000 0.228 83 R C 2.287 178.601 176.300 0.023 0.000 1.110 83 R CA 1.331 57.440 56.100 0.014 0.000 0.973 83 R CB -0.444 29.852 30.300 -0.007 0.000 0.869 83 R HN 0.314 nan 8.270 nan 0.000 0.440 84 V N 1.382 121.310 119.914 0.023 0.000 2.295 84 V HA -0.244 3.893 4.120 0.028 0.000 0.246 84 V C 1.489 177.599 176.094 0.026 0.000 1.049 84 V CA 1.921 64.238 62.300 0.028 0.000 1.024 84 V CB -0.396 31.449 31.823 0.037 0.000 0.648 84 V HN 0.256 nan 8.190 nan 0.000 0.447 85 D N 0.662 121.079 120.400 0.029 0.000 2.123 85 D HA -0.135 4.522 4.640 0.028 0.000 0.196 85 D C 2.024 178.342 176.300 0.030 0.000 0.992 85 D CA 1.751 55.768 54.000 0.028 0.000 0.833 85 D CB -0.290 40.532 40.800 0.036 0.000 0.954 85 D HN 0.464 nan 8.370 nan 0.000 0.455 86 A N -0.564 122.278 122.820 0.036 0.000 2.235 86 A HA 0.380 4.717 4.320 0.028 0.000 0.208 86 A C 1.701 179.302 177.584 0.029 0.000 1.172 86 A CA 1.117 53.175 52.037 0.035 0.000 0.786 86 A CB -0.285 18.741 19.000 0.045 0.000 0.804 86 A HN 0.273 nan 8.150 nan 0.000 0.479 87 G N -0.996 107.820 108.800 0.026 0.000 2.147 87 G HA2 -0.296 3.681 3.960 0.028 0.000 0.244 87 G HA3 -0.296 3.681 3.960 0.028 0.000 0.244 87 G C 0.442 175.356 174.900 0.024 0.000 1.005 87 G CA 0.561 45.675 45.100 0.023 0.000 0.713 87 G HN 0.616 nan 8.290 nan 0.000 0.515 88 Q N -0.840 118.976 119.800 0.026 0.000 2.319 88 Q HA 0.410 4.767 4.340 0.028 0.000 0.202 88 Q C 0.618 176.632 176.000 0.023 0.000 0.896 88 Q CA 0.832 56.650 55.803 0.025 0.000 0.942 88 Q CB 0.786 29.541 28.738 0.028 0.000 1.083 88 Q HN 0.567 nan 8.270 nan 0.000 0.510 89 E N 0.168 120.382 120.200 0.023 0.000 2.412 89 E HA 0.271 4.638 4.350 0.028 0.000 0.279 89 E C -1.813 174.803 176.600 0.027 0.000 0.984 89 E CA -0.528 55.886 56.400 0.024 0.000 0.788 89 E CB 1.368 31.080 29.700 0.020 0.000 1.277 89 E HN -0.162 nan 8.360 nan 0.000 0.455 90 Q N 1.995 121.813 119.800 0.029 0.000 2.337 90 Q HA 0.452 4.809 4.340 0.028 0.000 0.270 90 Q C 0.205 176.229 176.000 0.040 0.000 1.043 90 Q CA -0.310 55.511 55.803 0.031 0.000 0.794 90 Q CB 1.909 30.663 28.738 0.027 0.000 1.281 90 Q HN 0.661 nan 8.270 nan 0.000 0.446 91 L N 0.585 121.839 121.223 0.051 0.000 2.275 91 L HA -0.038 4.319 4.340 0.028 0.000 0.215 91 L C 1.490 178.396 176.870 0.059 0.000 1.119 91 L CA 1.364 56.250 54.840 0.077 0.000 0.790 91 L CB 0.036 42.154 42.059 0.099 0.000 0.919 91 L HN 0.904 nan 8.230 nan 0.000 0.443 92 G N -0.837 107.987 108.800 0.039 0.000 2.939 92 G HA2 -0.048 3.929 3.960 0.028 0.000 0.210 92 G HA3 -0.048 3.929 3.960 0.028 0.000 0.210 92 G C 0.795 175.705 174.900 0.017 0.000 1.160 92 G CA -0.470 44.646 45.100 0.027 0.000 0.770 92 G HN 0.151 nan 8.290 nan 0.000 0.543 93 R N 0.989 121.501 120.500 0.020 0.000 2.484 93 R HA 0.177 4.534 4.340 0.028 0.000 0.293 93 R C 0.202 176.504 176.300 0.003 0.000 1.023 93 R CA -0.392 55.719 56.100 0.017 0.000 1.037 93 R CB 0.270 30.584 30.300 0.024 0.000 0.951 93 R HN 0.142 nan 8.270 nan 0.000 0.418 94 R N 5.141 125.638 120.500 -0.005 0.000 2.297 94 R HA 0.267 4.624 4.340 0.028 0.000 0.308 94 R C -0.710 175.564 176.300 -0.042 0.000 1.029 94 R CA -0.347 55.722 56.100 -0.050 0.000 0.929 94 R CB 0.663 30.914 30.300 -0.081 0.000 1.046 94 R HN 0.581 nan 8.270 nan 0.000 0.461 95 I N 4.631 125.170 120.570 -0.053 0.000 2.362 95 I HA 0.263 4.450 4.170 0.028 0.000 0.289 95 I C -0.120 175.997 176.117 -0.001 0.000 0.994 95 I CA -0.803 60.515 61.300 0.030 0.000 1.158 95 I CB 1.458 39.514 38.000 0.094 0.000 1.315 95 I HN 0.521 nan 8.210 nan 0.000 0.451 96 H N 6.149 125.267 119.070 0.081 0.000 2.473 96 H HA 0.437 5.010 4.556 0.029 0.000 0.327 96 H C -1.038 174.323 175.328 0.055 0.000 1.105 96 H CA -0.086 55.941 56.048 -0.034 0.000 1.280 96 H CB 1.749 31.477 29.762 -0.057 0.000 1.450 96 H HN 0.494 nan 8.280 nan 0.000 0.492 97 Y N -0.525 119.855 120.300 0.133 0.000 2.698 97 Y HA 0.565 5.133 4.550 0.030 0.000 0.332 97 Y C -0.060 175.881 175.900 0.070 0.000 1.119 97 Y CA -1.281 56.867 58.100 0.079 0.000 1.109 97 Y CB 0.759 39.249 38.460 0.050 0.000 1.308 97 Y HN 0.504 nan 8.280 nan 0.000 0.499 98 S N -0.838 114.990 115.700 0.213 0.000 2.709 98 S HA 0.315 4.802 4.470 0.028 0.000 0.302 98 S C 0.163 174.848 174.600 0.142 0.000 1.127 98 S CA -0.703 57.559 58.200 0.104 0.000 0.905 98 S CB 1.859 65.092 63.200 0.056 0.000 1.151 98 S HN 0.694 nan 8.310 nan 0.000 0.510 99 Q N 0.958 120.804 119.800 0.078 0.000 2.197 99 Q HA -0.101 4.256 4.340 0.028 0.000 0.207 99 Q C 1.619 177.652 176.000 0.056 0.000 0.984 99 Q CA 1.996 57.840 55.803 0.068 0.000 0.869 99 Q CB -0.587 28.171 28.738 0.033 0.000 0.906 99 Q HN 0.756 nan 8.270 nan 0.000 0.426 100 N N 0.059 118.785 118.700 0.044 0.000 2.453 100 N HA -0.121 4.636 4.740 0.028 0.000 0.183 100 N C 0.449 175.966 175.510 0.012 0.000 1.041 100 N CA 0.911 53.972 53.050 0.017 0.000 0.900 100 N CB 0.102 38.593 38.487 0.006 0.000 0.961 100 N HN 0.228 nan 8.380 nan 0.000 0.443 101 D N -0.565 119.865 120.400 0.051 0.000 2.333 101 D HA 0.038 4.695 4.640 0.028 0.000 0.208 101 D C 0.121 176.419 176.300 -0.003 0.000 0.984 101 D CA 0.089 54.101 54.000 0.020 0.000 0.873 101 D CB 0.463 41.298 40.800 0.060 0.000 0.935 101 D HN 0.275 nan 8.370 nan 0.000 0.521 102 L N 1.752 122.992 121.223 0.028 0.000 2.416 102 L HA 0.135 4.492 4.340 0.028 0.000 0.272 102 L C 0.441 177.302 176.870 -0.014 0.000 1.161 102 L CA -0.280 54.567 54.840 0.012 0.000 0.845 102 L CB 1.010 43.097 42.059 0.048 0.000 1.119 102 L HN -0.174 nan 8.230 nan 0.000 0.464 103 V N -0.100 119.798 119.914 -0.027 0.000 3.141 103 V HA 0.520 4.657 4.120 0.028 0.000 0.312 103 V C -0.247 175.802 176.094 -0.074 0.000 1.157 103 V CA -1.114 61.154 62.300 -0.053 0.000 1.041 103 V CB 1.751 33.544 31.823 -0.049 0.000 1.071 103 V HN 0.850 nan 8.190 nan 0.000 0.441 104 E N 0.668 120.769 120.200 -0.164 0.000 2.442 104 E HA 0.054 4.421 4.350 0.028 0.000 0.260 104 E C -0.879 175.611 176.600 -0.184 0.000 1.148 104 E CA -0.067 56.176 56.400 -0.261 0.000 0.976 104 E CB -0.157 29.186 29.700 -0.594 0.000 0.967 104 E HN 1.011 nan 8.360 nan 0.000 0.454 105 Y N -0.720 119.590 120.300 0.016 0.000 3.234 105 Y HA -0.187 4.379 4.550 0.027 0.000 0.207 105 Y C -0.486 175.417 175.900 0.006 0.000 1.316 105 Y CA 0.549 58.657 58.100 0.012 0.000 1.309 105 Y CB -2.593 35.878 38.460 0.017 0.000 1.408 105 Y HN 0.452 nan 8.280 nan 0.000 0.544 106 S N 0.606 116.386 115.700 0.134 0.000 2.139 106 S HA 0.223 4.710 4.470 0.028 0.000 0.183 106 S C -0.955 173.684 174.600 0.065 0.000 1.473 106 S CA -0.572 57.670 58.200 0.071 0.000 1.263 106 S CB 1.230 64.450 63.200 0.033 0.000 1.170 106 S HN 0.227 nan 8.310 nan 0.000 0.430 107 P HA -0.092 nan 4.420 nan 0.000 0.216 107 P C 1.295 178.627 177.300 0.052 0.000 1.150 107 P CA 1.010 64.140 63.100 0.050 0.000 0.837 107 P CB 0.151 31.873 31.700 0.038 0.000 0.786 108 V N 0.667 120.618 119.914 0.062 0.000 2.331 108 V HA -0.135 4.002 4.120 0.028 0.000 0.242 108 V C 2.932 179.138 176.094 0.187 0.000 1.034 108 V CA 2.526 64.893 62.300 0.112 0.000 1.027 108 V CB -2.035 29.841 31.823 0.088 0.000 0.667 108 V HN 0.230 nan 8.190 nan 0.000 0.457 109 T N 0.621 115.253 114.554 0.129 0.000 2.833 109 T HA -0.266 4.101 4.350 0.028 0.000 0.269 109 T C 1.650 176.505 174.700 0.258 0.000 1.054 109 T CA 1.717 63.925 62.100 0.179 0.000 1.135 109 T CB -0.581 68.242 68.868 -0.075 0.000 0.869 109 T HN 0.787 nan 8.240 nan 0.000 0.466 110 E N 1.628 121.913 120.200 0.142 0.000 2.333 110 E HA -0.169 4.198 4.350 0.028 0.000 0.198 110 E C 2.077 178.711 176.600 0.057 0.000 1.007 110 E CA 1.076 57.545 56.400 0.114 0.000 0.845 110 E CB -0.238 29.502 29.700 0.065 0.000 0.766 110 E HN 0.610 nan 8.360 nan 0.000 0.507 111 K N 0.145 120.543 120.400 -0.003 0.000 2.400 111 K HA -0.011 4.326 4.320 0.028 0.000 0.194 111 K C 0.654 177.024 176.600 -0.383 0.000 1.033 111 K CA 0.368 56.538 56.287 -0.195 0.000 1.021 111 K CB 0.360 32.691 32.500 -0.283 0.000 0.808 111 K HN 0.190 nan 8.250 nan 0.000 0.505 112 H N 0.767 119.896 119.070 0.098 0.000 2.490 112 H HA 0.129 4.702 4.556 0.029 0.000 0.285 112 H C 0.919 176.168 175.328 -0.132 0.000 1.127 112 H CA -0.118 55.953 56.048 0.039 0.000 0.993 112 H CB 0.446 30.266 29.762 0.096 0.000 1.653 112 H HN 0.151 nan 8.280 nan 0.000 0.557 113 L N -0.181 121.003 121.223 -0.065 0.000 2.083 113 L HA -0.152 4.205 4.340 0.028 0.000 0.209 113 L C 2.079 178.845 176.870 -0.174 0.000 1.083 113 L CA 1.372 56.089 54.840 -0.204 0.000 0.752 113 L CB -0.118 41.907 42.059 -0.057 0.000 0.899 113 L HN 0.227 nan 8.230 nan 0.000 0.433 114 T N -0.988 113.528 114.554 -0.062 0.000 2.814 114 T HA -0.102 4.265 4.350 0.028 0.000 0.254 114 T C 1.345 176.100 174.700 0.092 0.000 1.037 114 T CA 1.292 63.392 62.100 -0.000 0.000 1.143 114 T CB -0.182 68.687 68.868 0.002 0.000 0.866 114 T HN 0.467 nan 8.240 nan 0.000 0.431 115 D N 0.945 121.396 120.400 0.086 0.000 2.355 115 D HA 0.237 4.894 4.640 0.028 0.000 0.218 115 D C 1.274 177.516 176.300 -0.095 0.000 1.004 115 D CA 0.669 54.733 54.000 0.105 0.000 0.880 115 D CB -0.665 40.210 40.800 0.125 0.000 0.911 115 D HN 0.493 nan 8.370 nan 0.000 0.528 116 G N 0.143 108.833 108.800 -0.183 0.000 2.752 116 G HA2 -0.176 3.801 3.960 0.028 0.000 0.234 116 G HA3 -0.176 3.801 3.960 0.028 0.000 0.234 116 G C -0.603 174.212 174.900 -0.142 0.000 1.367 116 G CA 0.102 44.986 45.100 -0.361 0.000 0.879 116 G HN 0.307 nan 8.290 nan 0.000 0.563 117 M N 0.266 119.829 119.600 -0.060 0.000 2.470 117 M HA 0.472 4.969 4.480 0.028 0.000 0.285 117 M C 0.540 176.796 176.300 -0.074 0.000 1.213 117 M CA -0.297 54.946 55.300 -0.095 0.000 0.901 117 M CB 2.690 35.267 32.600 -0.037 0.000 1.718 117 M HN 1.126 nan 8.290 nan 0.000 0.469 118 T N -1.294 113.209 114.554 -0.084 0.000 2.816 118 T HA 0.341 4.708 4.350 0.028 0.000 0.282 118 T C 1.054 175.733 174.700 -0.035 0.000 0.993 118 T CA -0.879 61.194 62.100 -0.045 0.000 0.994 118 T CB 0.869 69.722 68.868 -0.025 0.000 1.025 118 T HN 0.407 nan 8.240 nan 0.000 0.529 119 V N 1.144 121.051 119.914 -0.011 0.000 2.343 119 V HA -0.143 3.994 4.120 0.028 0.000 0.247 119 V C 2.990 179.070 176.094 -0.024 0.000 1.051 119 V CA 2.221 64.511 62.300 -0.017 0.000 1.036 119 V CB -1.084 30.747 31.823 0.014 0.000 0.654 119 V HN 0.947 nan 8.190 nan 0.000 0.451 120 R N 0.293 120.826 120.500 0.056 0.000 2.083 120 R HA -0.220 4.136 4.340 0.028 0.000 0.237 120 R C 2.275 178.577 176.300 0.003 0.000 1.137 120 R CA 2.183 58.384 56.100 0.168 0.000 0.951 120 R CB -0.264 30.174 30.300 0.231 0.000 0.851 120 R HN 0.628 nan 8.270 nan 0.000 0.434 121 E N 0.399 120.577 120.200 -0.036 0.000 2.110 121 E HA -0.186 4.181 4.350 0.028 0.000 0.193 121 E C 2.134 178.626 176.600 -0.180 0.000 0.988 121 E CA 1.299 57.640 56.400 -0.097 0.000 0.804 121 E CB -0.082 29.550 29.700 -0.112 0.000 0.745 121 E HN 0.383 nan 8.360 nan 0.000 0.458 122 L N 0.225 121.341 121.223 -0.179 0.000 2.046 122 L HA -0.219 4.138 4.340 0.028 0.000 0.208 122 L C 2.599 179.266 176.870 -0.338 0.000 1.077 122 L CA 0.753 55.469 54.840 -0.207 0.000 0.747 122 L CB -0.344 41.621 42.059 -0.157 0.000 0.896 122 L HN 0.302 nan 8.230 nan 0.000 0.432 123 c N -1.294 117.001 118.600 -0.509 0.000 2.446 123 c HA -0.160 4.426 4.570 0.028 0.000 0.277 123 c C 3.373 176.818 174.090 -1.074 0.000 1.275 123 c CA 1.326 57.123 56.329 -0.886 0.000 1.727 123 c CB -0.508 41.126 42.510 -1.459 0.000 2.010 123 c HN 0.602 nan 8.230 nan 0.000 0.486 124 S N 0.652 115.740 115.700 -1.021 0.000 2.368 124 S HA -0.136 4.351 4.470 0.028 0.000 0.225 124 S C 2.007 176.397 174.600 -0.351 0.000 1.030 124 S CA 1.793 59.580 58.200 -0.689 0.000 0.999 124 S CB -0.295 62.763 63.200 -0.238 0.000 0.844 124 S HN 0.611 nan 8.310 nan 0.000 0.459 125 A N 1.229 123.884 122.820 -0.274 0.000 1.898 125 A HA 0.300 4.637 4.320 0.028 0.000 0.216 125 A C 2.480 179.958 177.584 -0.177 0.000 1.181 125 A CA 1.733 53.671 52.037 -0.166 0.000 0.620 125 A CB -1.359 17.573 19.000 -0.115 0.000 0.819 125 A HN 0.779 nan 8.150 nan 0.000 0.442 126 A N -0.174 122.499 122.820 -0.245 0.000 1.873 126 A HA -0.041 4.296 4.320 0.028 0.000 0.215 126 A C 2.136 179.583 177.584 -0.229 0.000 1.186 126 A CA 1.578 53.475 52.037 -0.234 0.000 0.616 126 A CB -0.523 18.305 19.000 -0.286 0.000 0.823 126 A HN 0.474 nan 8.150 nan 0.000 0.442 127 I N -0.263 120.146 120.570 -0.267 0.000 2.277 127 I HA -0.158 4.029 4.170 0.028 0.000 0.243 127 I C 2.759 178.813 176.117 -0.106 0.000 1.094 127 I CA 1.742 62.935 61.300 -0.179 0.000 1.393 127 I CB -0.253 37.660 38.000 -0.145 0.000 1.078 127 I HN 0.522 nan 8.210 nan 0.000 0.417 128 T N -1.993 112.499 114.554 -0.103 0.000 3.043 128 T HA 0.052 4.418 4.350 0.028 0.000 0.263 128 T C 1.368 176.038 174.700 -0.050 0.000 1.094 128 T CA 0.602 62.673 62.100 -0.049 0.000 1.127 128 T CB 0.222 69.080 68.868 -0.017 0.000 0.905 128 T HN 0.078 nan 8.240 nan 0.000 0.490 129 M N 0.387 119.948 119.600 -0.065 0.000 2.340 129 M HA 0.402 4.899 4.480 0.028 0.000 0.345 129 M C 0.575 176.848 176.300 -0.045 0.000 1.008 129 M CA -0.064 55.209 55.300 -0.046 0.000 0.987 129 M CB 0.076 32.656 32.600 -0.032 0.000 1.598 129 M HN 0.221 nan 8.290 nan 0.000 0.569 130 S N 2.577 118.238 115.700 -0.064 0.000 3.614 130 S HA -0.134 4.353 4.470 0.028 0.000 0.360 130 S C 0.175 174.767 174.600 -0.013 0.000 1.023 130 S CA 0.658 58.828 58.200 -0.050 0.000 1.114 130 S CB -1.356 61.828 63.200 -0.027 0.000 0.907 130 S HN 0.617 nan 8.310 nan 0.000 0.470 131 D N 0.798 121.176 120.400 -0.037 0.000 2.358 131 D HA 0.103 4.760 4.640 0.028 0.000 0.258 131 D C 1.235 177.533 176.300 -0.003 0.000 1.223 131 D CA -0.223 53.772 54.000 -0.009 0.000 0.886 131 D CB 0.357 41.133 40.800 -0.040 0.000 1.120 131 D HN 0.220 nan 8.370 nan 0.000 0.482 132 N N 2.205 120.937 118.700 0.054 0.000 2.084 132 N HA -0.126 4.631 4.740 0.028 0.000 0.190 132 N C 1.570 177.103 175.510 0.038 0.000 1.030 132 N CA 1.141 54.233 53.050 0.070 0.000 0.849 132 N CB -0.203 38.337 38.487 0.089 0.000 1.012 132 N HN 0.437 nan 8.380 nan 0.000 0.423 133 T N 1.135 115.684 114.554 -0.009 0.000 2.746 133 T HA -0.056 4.311 4.350 0.028 0.000 0.267 133 T C 1.956 176.590 174.700 -0.110 0.000 1.039 133 T CA 1.301 63.363 62.100 -0.064 0.000 1.142 133 T CB -0.351 68.444 68.868 -0.123 0.000 0.866 133 T HN 0.333 nan 8.240 nan 0.000 0.444 134 A N 1.614 124.358 122.820 -0.125 0.000 1.883 134 A HA 0.031 4.368 4.320 0.028 0.000 0.217 134 A C 2.663 180.189 177.584 -0.097 0.000 1.186 134 A CA 2.057 54.004 52.037 -0.149 0.000 0.624 134 A CB -1.214 17.696 19.000 -0.149 0.000 0.822 134 A HN 0.521 nan 8.150 nan 0.000 0.444 135 A N -0.046 122.739 122.820 -0.057 0.000 1.902 135 A HA -0.214 4.123 4.320 0.028 0.000 0.217 135 A C 1.949 179.601 177.584 0.113 0.000 1.181 135 A CA 1.947 53.982 52.037 -0.003 0.000 0.623 135 A CB -0.661 18.355 19.000 0.026 0.000 0.818 135 A HN 0.546 nan 8.150 nan 0.000 0.443 136 N N 0.112 118.905 118.700 0.155 0.000 2.120 136 N HA -0.078 4.679 4.740 0.028 0.000 0.188 136 N C 1.640 177.294 175.510 0.241 0.000 1.024 136 N CA 1.295 54.526 53.050 0.300 0.000 0.852 136 N CB -0.497 38.150 38.487 0.267 0.000 1.003 136 N HN 0.519 nan 8.380 nan 0.000 0.424 137 L N 0.347 121.610 121.223 0.067 0.000 2.046 137 L HA -0.113 4.244 4.340 0.028 0.000 0.208 137 L C 2.143 179.043 176.870 0.051 0.000 1.077 137 L CA 0.838 55.696 54.840 0.029 0.000 0.747 137 L CB -0.421 41.577 42.059 -0.102 0.000 0.896 137 L HN 0.137 nan 8.230 nan 0.000 0.432 138 L N -0.722 120.508 121.223 0.011 0.000 2.093 138 L HA -0.214 4.143 4.340 0.028 0.000 0.208 138 L C 2.508 179.385 176.870 0.013 0.000 1.085 138 L CA 0.963 55.797 54.840 -0.010 0.000 0.755 138 L CB -0.368 41.652 42.059 -0.065 0.000 0.904 138 L HN 0.246 nan 8.230 nan 0.000 0.435 139 L N -0.746 120.499 121.223 0.037 0.000 2.042 139 L HA -0.240 4.117 4.340 0.028 0.000 0.210 139 L C 2.604 179.486 176.870 0.021 0.000 1.076 139 L CA 1.546 56.354 54.840 -0.054 0.000 0.749 139 L CB -0.706 41.203 42.059 -0.250 0.000 0.893 139 L HN 0.264 nan 8.230 nan 0.000 0.432 140 T N -1.357 113.320 114.554 0.204 0.000 2.788 140 T HA -0.180 4.187 4.350 0.028 0.000 0.268 140 T C 1.874 176.645 174.700 0.119 0.000 1.044 140 T CA 1.834 64.081 62.100 0.244 0.000 1.139 140 T CB -0.337 68.676 68.868 0.241 0.000 0.867 140 T HN 0.588 nan 8.240 nan 0.000 0.454 141 T N 1.287 115.884 114.554 0.072 0.000 2.929 141 T HA -0.038 4.329 4.350 0.028 0.000 0.271 141 T C 1.783 176.498 174.700 0.025 0.000 1.085 141 T CA 1.055 63.181 62.100 0.043 0.000 1.125 141 T CB -0.749 68.132 68.868 0.022 0.000 0.874 141 T HN 0.701 nan 8.240 nan 0.000 0.494 142 I N -3.362 117.213 120.570 0.009 0.000 4.018 142 I HA 0.657 4.844 4.170 0.028 0.000 0.337 142 I C 1.518 177.641 176.117 0.009 0.000 1.327 142 I CA 0.032 61.327 61.300 -0.008 0.000 1.100 142 I CB -0.004 37.965 38.000 -0.053 0.000 1.025 142 I HN 0.338 nan 8.210 nan 0.000 0.396 143 G N 0.884 109.705 108.800 0.036 0.000 2.184 143 G HA2 0.112 4.089 3.960 0.028 0.000 0.206 143 G HA3 0.112 4.089 3.960 0.028 0.000 0.206 143 G C 0.587 175.518 174.900 0.051 0.000 0.995 143 G CA -0.306 44.828 45.100 0.057 0.000 0.651 143 G HN 1.513 nan 8.290 nan 0.000 0.511 144 G N -1.226 107.545 108.800 -0.049 0.000 2.479 144 G HA2 0.313 4.290 3.960 0.028 0.000 0.686 144 G HA3 0.313 4.290 3.960 0.028 0.000 0.686 144 G C -1.328 173.337 174.900 -0.391 0.000 1.295 144 G CA 0.170 45.109 45.100 -0.269 0.000 0.922 144 G HN 0.412 nan 8.290 nan 0.000 0.582 145 P HA -0.057 nan 4.420 nan 0.000 0.218 145 P C 1.889 179.054 177.300 -0.225 0.000 1.148 145 P CA 1.531 64.353 63.100 -0.462 0.000 0.822 145 P CB 0.118 31.473 31.700 -0.576 0.000 0.784 146 K N -0.288 120.029 120.400 -0.138 0.000 2.147 146 K HA -0.113 4.224 4.320 0.028 0.000 0.205 146 K C 1.768 178.361 176.600 -0.011 0.000 1.049 146 K CA 1.168 57.428 56.287 -0.046 0.000 0.936 146 K CB -0.689 31.810 32.500 -0.002 0.000 0.722 146 K HN 0.241 nan 8.250 nan 0.000 0.446 147 E N 0.872 121.058 120.200 -0.024 0.000 2.107 147 E HA -0.117 4.250 4.350 0.028 0.000 0.191 147 E C 2.011 178.639 176.600 0.046 0.000 0.982 147 E CA 0.419 56.832 56.400 0.021 0.000 0.809 147 E CB -0.306 29.399 29.700 0.008 0.000 0.756 147 E HN 0.121 nan 8.360 nan 0.000 0.459 148 L N 1.126 122.342 121.223 -0.012 0.000 2.056 148 L HA -0.085 4.272 4.340 0.028 0.000 0.207 148 L C 2.045 178.963 176.870 0.079 0.000 1.078 148 L CA 1.836 56.698 54.840 0.036 0.000 0.749 148 L CB -0.934 41.106 42.059 -0.031 0.000 0.901 148 L HN -0.011 nan 8.230 nan 0.000 0.433 149 T N 0.009 114.559 114.554 -0.006 0.000 2.788 149 T HA -0.125 4.242 4.350 0.028 0.000 0.268 149 T C 1.902 176.603 174.700 0.002 0.000 1.044 149 T CA 1.248 63.313 62.100 -0.058 0.000 1.139 149 T CB -0.468 68.360 68.868 -0.066 0.000 0.867 149 T HN 0.534 nan 8.240 nan 0.000 0.454 150 A N 0.898 123.786 122.820 0.113 0.000 1.930 150 A HA 0.003 4.340 4.320 0.028 0.000 0.217 150 A C 1.968 179.647 177.584 0.159 0.000 1.175 150 A CA 1.115 53.261 52.037 0.182 0.000 0.627 150 A CB -0.886 18.201 19.000 0.145 0.000 0.815 150 A HN 0.491 nan 8.150 nan 0.000 0.443 151 F N 0.724 120.683 119.950 0.014 0.000 2.134 151 F HA -0.137 4.394 4.527 0.006 0.000 0.299 151 F C 1.835 177.626 175.800 -0.016 0.000 1.097 151 F CA 1.692 59.696 58.000 0.007 0.000 1.264 151 F CB -0.294 38.706 39.000 -0.000 0.000 1.001 151 F HN 0.145 nan 8.300 nan 0.000 0.479 152 L N -0.740 120.446 121.223 -0.061 0.000 2.056 152 L HA -0.236 4.121 4.340 0.028 0.000 0.207 152 L C 2.455 179.156 176.870 -0.281 0.000 1.078 152 L CA 1.719 56.430 54.840 -0.216 0.000 0.749 152 L CB -1.116 40.849 42.059 -0.156 0.000 0.901 152 L HN 0.180 nan 8.230 nan 0.000 0.433 153 H N -0.160 118.823 119.070 -0.146 0.000 2.319 153 H HA -0.111 4.462 4.556 0.029 0.000 0.299 153 H C 1.764 176.988 175.328 -0.172 0.000 1.092 153 H CA 1.450 57.409 56.048 -0.148 0.000 1.302 153 H CB 0.115 29.917 29.762 0.066 0.000 1.373 153 H HN 0.299 nan 8.280 nan 0.000 0.497 154 N N 0.218 118.912 118.700 -0.011 0.000 2.571 154 N HA -0.082 4.674 4.740 0.028 0.000 0.189 154 N C 1.400 176.801 175.510 -0.181 0.000 1.154 154 N CA 0.602 53.615 53.050 -0.062 0.000 0.907 154 N CB 0.145 38.605 38.487 -0.044 0.000 0.977 154 N HN 0.491 nan 8.380 nan 0.000 0.449 155 M N -1.076 118.345 119.600 -0.298 0.000 2.382 155 M HA 0.177 4.673 4.480 0.028 0.000 0.247 155 M C 0.574 176.736 176.300 -0.229 0.000 1.104 155 M CA 0.435 55.542 55.300 -0.323 0.000 1.030 155 M CB 0.632 32.929 32.600 -0.505 0.000 1.424 155 M HN 0.130 nan 8.290 nan 0.000 0.486 156 G N 0.977 109.615 108.800 -0.270 0.000 2.163 156 G HA2 -0.200 3.776 3.960 0.028 0.000 0.213 156 G HA3 -0.200 3.776 3.960 0.028 0.000 0.213 156 G C -0.455 174.188 174.900 -0.428 0.000 0.991 156 G CA 0.171 45.098 45.100 -0.288 0.000 0.653 156 G HN 0.524 nan 8.290 nan 0.000 0.518 157 D N 0.391 120.517 120.400 -0.455 0.000 2.454 157 D HA 0.429 5.086 4.640 0.028 0.000 0.225 157 D C 0.873 176.935 176.300 -0.396 0.000 1.081 157 D CA -0.577 53.228 54.000 -0.325 0.000 0.864 157 D CB 0.078 40.758 40.800 -0.200 0.000 1.040 157 D HN 0.359 nan 8.370 nan 0.000 0.517 158 H N 2.368 121.462 119.070 0.040 0.000 2.517 158 H HA 0.134 4.717 4.556 0.045 0.000 0.282 158 H C 1.302 176.658 175.328 0.046 0.000 1.023 158 H CA 0.070 56.201 56.048 0.139 0.000 1.169 158 H CB 0.921 30.799 29.762 0.194 0.000 1.454 158 H HN 0.240 nan 8.280 nan 0.000 0.556 159 V N 0.243 120.178 119.914 0.034 0.000 2.599 159 V HA -0.037 4.099 4.120 0.028 0.000 0.237 159 V C 0.980 177.050 176.094 -0.040 0.000 1.081 159 V CA 0.749 63.058 62.300 0.016 0.000 1.107 159 V CB 0.002 31.834 31.823 0.015 0.000 0.808 159 V HN 0.215 nan 8.190 nan 0.000 0.486 160 T N 4.446 118.959 114.554 -0.069 0.000 2.871 160 T HA 0.272 4.639 4.350 0.028 0.000 0.296 160 T C -0.014 174.616 174.700 -0.117 0.000 0.998 160 T CA 0.340 62.396 62.100 -0.072 0.000 1.162 160 T CB -0.192 68.649 68.868 -0.045 0.000 0.947 160 T HN 0.600 nan 8.240 nan 0.000 0.536 161 R N 2.045 122.488 120.500 -0.095 0.000 2.604 161 R HA 0.736 5.092 4.340 0.028 0.000 0.281 161 R C -1.853 174.370 176.300 -0.129 0.000 1.020 161 R CA -1.183 54.850 56.100 -0.112 0.000 0.899 161 R CB 1.133 31.384 30.300 -0.081 0.000 1.205 161 R HN 0.406 nan 8.270 nan 0.000 0.450 162 L N 1.964 123.087 121.223 -0.166 0.000 2.333 162 L HA 0.450 4.807 4.340 0.028 0.000 0.280 162 L C -0.925 175.808 176.870 -0.229 0.000 1.004 162 L CA 0.147 54.828 54.840 -0.265 0.000 0.820 162 L CB 2.030 43.855 42.059 -0.390 0.000 1.247 162 L HN 0.850 nan 8.230 nan 0.000 0.416 163 D N 2.160 122.434 120.400 -0.209 0.000 2.482 163 D HA 0.241 4.898 4.640 0.028 0.000 0.251 163 D C 0.143 176.357 176.300 -0.142 0.000 1.073 163 D CA 0.243 54.157 54.000 -0.143 0.000 0.892 163 D CB 0.520 41.273 40.800 -0.078 0.000 1.202 163 D HN 0.401 nan 8.370 nan 0.000 0.496 164 R N -0.688 119.714 120.500 -0.163 0.000 2.943 164 R HA 0.575 4.932 4.340 0.028 0.000 0.246 164 R C -1.031 175.176 176.300 -0.155 0.000 1.201 164 R CA -0.884 55.185 56.100 -0.051 0.000 1.056 164 R CB 1.071 31.391 30.300 0.033 0.000 1.243 164 R HN -0.056 nan 8.270 nan 0.000 0.498 165 W N 0.143 121.390 121.300 -0.088 0.000 2.492 165 W HA 0.344 5.026 4.660 0.037 0.000 0.373 165 W C 0.164 176.662 176.519 -0.034 0.000 1.323 165 W CA -0.575 56.730 57.345 -0.065 0.000 1.406 165 W CB 0.323 29.763 29.460 -0.033 0.000 1.398 165 W HN 0.145 nan 8.180 nan 0.000 0.671 166 E N 2.212 122.583 120.200 0.284 0.000 2.354 166 E HA 0.075 4.442 4.350 0.028 0.000 0.269 166 E C -1.552 175.118 176.600 0.117 0.000 1.036 166 E CA -1.245 55.264 56.400 0.182 0.000 0.876 166 E CB 1.028 30.842 29.700 0.189 0.000 1.009 166 E HN 0.128 nan 8.360 nan 0.000 0.416 167 P HA 0.090 nan 4.420 nan 0.000 0.264 167 P C 0.357 177.688 177.300 0.052 0.000 1.259 167 P CA 0.293 63.417 63.100 0.040 0.000 0.841 167 P CB 0.653 32.318 31.700 -0.057 0.000 1.232 168 E N 1.340 121.571 120.200 0.053 0.000 2.130 168 E HA -0.183 4.184 4.350 0.028 0.000 0.196 168 E C 1.859 178.483 176.600 0.040 0.000 0.998 168 E CA 1.393 57.819 56.400 0.045 0.000 0.806 168 E CB -1.322 28.409 29.700 0.052 0.000 0.738 168 E HN 0.319 nan 8.360 nan 0.000 0.459 169 L N -0.523 120.722 121.223 0.037 0.000 2.450 169 L HA -0.031 4.326 4.340 0.028 0.000 0.224 169 L C 1.035 177.922 176.870 0.028 0.000 1.149 169 L CA 1.464 56.301 54.840 -0.005 0.000 0.816 169 L CB -0.355 41.649 42.059 -0.093 0.000 0.932 169 L HN -0.016 nan 8.230 nan 0.000 0.449 170 N N 0.419 119.159 118.700 0.067 0.000 2.336 170 N HA -0.074 4.683 4.740 0.028 0.000 0.189 170 N C 1.444 176.997 175.510 0.072 0.000 1.113 170 N CA 0.532 53.636 53.050 0.090 0.000 0.858 170 N CB 0.183 38.747 38.487 0.129 0.000 0.970 170 N HN 0.648 nan 8.380 nan 0.000 0.471 171 E N 1.625 121.854 120.200 0.050 0.000 2.171 171 E HA -0.148 4.219 4.350 0.028 0.000 0.197 171 E C 0.411 177.034 176.600 0.039 0.000 0.997 171 E CA 0.936 57.360 56.400 0.040 0.000 0.810 171 E CB -0.057 29.659 29.700 0.026 0.000 0.738 171 E HN 0.255 nan 8.360 nan 0.000 0.467 172 A N 0.282 123.123 122.820 0.035 0.000 2.704 172 A HA -0.228 4.109 4.320 0.028 0.000 0.299 172 A C 0.447 178.043 177.584 0.020 0.000 1.507 172 A CA 0.828 52.884 52.037 0.032 0.000 0.776 172 A CB -2.610 16.425 19.000 0.058 0.000 1.027 172 A HN 0.546 nan 8.150 nan 0.000 0.475 173 I N -1.166 119.409 120.570 0.009 0.000 2.556 173 I HA 0.571 4.758 4.170 0.028 0.000 0.284 173 I C -1.957 174.155 176.117 -0.009 0.000 1.114 173 I CA -2.067 59.236 61.300 0.004 0.000 1.418 173 I CB 0.095 38.096 38.000 0.001 0.000 1.394 173 I HN 0.155 nan 8.210 nan 0.000 0.552 174 P HA 0.051 nan 4.420 nan 0.000 0.263 174 P C -0.249 177.029 177.300 -0.038 0.000 1.175 174 P CA 0.480 63.565 63.100 -0.024 0.000 0.761 174 P CB 0.207 31.898 31.700 -0.015 0.000 0.794 175 N N -1.143 117.520 118.700 -0.061 0.000 2.929 175 N HA -0.202 4.555 4.740 0.028 0.000 0.234 175 N C 0.043 175.517 175.510 -0.059 0.000 0.908 175 N CA 1.332 54.342 53.050 -0.066 0.000 0.993 175 N CB -1.702 36.755 38.487 -0.049 0.000 1.075 175 N HN 0.543 nan 8.380 nan 0.000 0.603 176 D N 1.525 121.895 120.400 -0.049 0.000 2.351 176 D HA 0.138 4.795 4.640 0.028 0.000 0.251 176 D C 0.956 177.223 176.300 -0.055 0.000 1.137 176 D CA 0.254 54.229 54.000 -0.042 0.000 0.879 176 D CB 0.627 41.409 40.800 -0.029 0.000 1.181 176 D HN 0.189 nan 8.370 nan 0.000 0.448 177 E N 2.480 122.649 120.200 -0.052 0.000 2.474 177 E HA 0.049 4.416 4.350 0.028 0.000 0.194 177 E C 0.295 176.863 176.600 -0.055 0.000 1.041 177 E CA -0.120 56.245 56.400 -0.059 0.000 0.874 177 E CB 0.434 30.104 29.700 -0.051 0.000 0.914 177 E HN 0.319 nan 8.360 nan 0.000 0.498 178 R N 2.077 122.548 120.500 -0.047 0.000 2.640 178 R HA -0.036 4.320 4.340 0.028 0.000 0.270 178 R C -0.098 176.162 176.300 -0.067 0.000 1.024 178 R CA 0.351 56.419 56.100 -0.053 0.000 1.085 178 R CB 0.121 30.396 30.300 -0.041 0.000 0.963 178 R HN 0.079 nan 8.270 nan 0.000 0.426 179 D N 0.017 120.362 120.400 -0.092 0.000 2.772 179 D HA -0.167 4.490 4.640 0.028 0.000 0.233 179 D C -0.007 176.241 176.300 -0.086 0.000 1.143 179 D CA 1.763 55.694 54.000 -0.114 0.000 0.700 179 D CB -1.166 39.567 40.800 -0.112 0.000 1.076 179 D HN 0.750 nan 8.370 nan 0.000 0.430 180 T N -4.042 110.462 114.554 -0.084 0.000 2.910 180 T HA 0.758 5.125 4.350 0.028 0.000 0.287 180 T C 0.076 174.724 174.700 -0.087 0.000 1.050 180 T CA -0.438 61.606 62.100 -0.092 0.000 1.011 180 T CB 3.478 72.290 68.868 -0.092 0.000 1.195 180 T HN 0.047 nan 8.240 nan 0.000 0.540 181 T N -0.410 114.079 114.554 -0.109 0.000 2.739 181 T HA 0.604 4.971 4.350 0.028 0.000 0.303 181 T C -1.562 173.126 174.700 -0.021 0.000 1.389 181 T CA -0.848 61.216 62.100 -0.060 0.000 1.001 181 T CB 1.468 70.316 68.868 -0.034 0.000 1.436 181 T HN 0.745 nan 8.240 nan 0.000 0.500 182 M N 2.149 121.775 119.600 0.044 0.000 2.578 182 M HA 0.379 4.876 4.480 0.028 0.000 0.321 182 M C -1.824 174.573 176.300 0.162 0.000 1.182 182 M CA -2.203 53.166 55.300 0.115 0.000 0.965 182 M CB 2.158 34.802 32.600 0.073 0.000 1.694 182 M HN 0.362 nan 8.290 nan 0.000 0.461 183 P HA -0.164 nan 4.420 nan 0.000 0.215 183 P C 1.512 178.869 177.300 0.095 0.000 1.157 183 P CA 0.984 64.196 63.100 0.186 0.000 0.868 183 P CB 0.197 31.980 31.700 0.138 0.000 0.788 184 V N -0.468 119.488 119.914 0.069 0.000 2.427 184 V HA -0.234 3.903 4.120 0.028 0.000 0.248 184 V C 2.114 178.229 176.094 0.036 0.000 1.051 184 V CA 2.308 64.630 62.300 0.036 0.000 1.048 184 V CB -1.321 30.520 31.823 0.030 0.000 0.666 184 V HN 0.040 nan 8.190 nan 0.000 0.456 185 A N -0.363 122.485 122.820 0.046 0.000 1.855 185 A HA -0.244 4.093 4.320 0.028 0.000 0.215 185 A C 2.188 179.797 177.584 0.041 0.000 1.191 185 A CA 2.422 54.478 52.037 0.031 0.000 0.613 185 A CB -0.720 18.295 19.000 0.025 0.000 0.829 185 A HN 0.574 nan 8.150 nan 0.000 0.442 186 M N 0.540 120.189 119.600 0.081 0.000 2.108 186 M HA -0.067 4.430 4.480 0.028 0.000 0.261 186 M C 2.065 178.410 176.300 0.075 0.000 1.066 186 M CA 1.953 57.318 55.300 0.108 0.000 1.107 186 M CB -0.688 32.042 32.600 0.218 0.000 1.356 186 M HN 0.360 nan 8.290 nan 0.000 0.406 187 A N -1.273 121.579 122.820 0.054 0.000 1.930 187 A HA -0.121 4.216 4.320 0.028 0.000 0.217 187 A C 2.207 179.800 177.584 0.016 0.000 1.175 187 A CA 2.195 54.244 52.037 0.019 0.000 0.627 187 A CB -1.337 17.655 19.000 -0.014 0.000 0.815 187 A HN 0.589 nan 8.150 nan 0.000 0.443 188 T N -0.442 114.120 114.554 0.014 0.000 2.737 188 T HA -0.099 4.268 4.350 0.028 0.000 0.265 188 T C 2.035 176.738 174.700 0.005 0.000 1.038 188 T CA 1.893 63.996 62.100 0.005 0.000 1.144 188 T CB -0.501 68.367 68.868 -0.002 0.000 0.866 188 T HN 0.520 nan 8.240 nan 0.000 0.434 189 T N 2.448 117.007 114.554 0.009 0.000 2.788 189 T HA -0.039 4.328 4.350 0.028 0.000 0.268 189 T C 1.876 176.599 174.700 0.038 0.000 1.044 189 T CA 0.775 62.882 62.100 0.011 0.000 1.139 189 T CB -0.430 68.448 68.868 0.017 0.000 0.867 189 T HN 0.098 nan 8.240 nan 0.000 0.454 190 L N 1.535 122.787 121.223 0.048 0.000 2.046 190 L HA 0.026 4.383 4.340 0.028 0.000 0.208 190 L C 2.460 179.359 176.870 0.048 0.000 1.077 190 L CA 1.780 56.654 54.840 0.058 0.000 0.747 190 L CB -0.609 41.483 42.059 0.055 0.000 0.896 190 L HN 0.083 nan 8.230 nan 0.000 0.432 191 R N -0.441 120.078 120.500 0.033 0.000 2.081 191 R HA -0.178 4.178 4.340 0.028 0.000 0.235 191 R C 2.286 178.599 176.300 0.022 0.000 1.131 191 R CA 1.667 57.782 56.100 0.025 0.000 0.960 191 R CB -0.137 30.172 30.300 0.014 0.000 0.856 191 R HN 0.358 nan 8.270 nan 0.000 0.436 192 K N 0.239 120.649 120.400 0.016 0.000 2.097 192 K HA -0.111 4.226 4.320 0.028 0.000 0.206 192 K C 2.101 178.718 176.600 0.029 0.000 1.049 192 K CA 1.395 57.688 56.287 0.010 0.000 0.933 192 K CB -0.079 32.415 32.500 -0.010 0.000 0.717 192 K HN 0.227 nan 8.250 nan 0.000 0.442 193 L N 0.584 121.838 121.223 0.051 0.000 2.072 193 L HA -0.134 4.223 4.340 0.028 0.000 0.205 193 L C 2.142 179.048 176.870 0.060 0.000 1.079 193 L CA 0.973 55.860 54.840 0.078 0.000 0.752 193 L CB -0.235 41.891 42.059 0.112 0.000 0.906 193 L HN 0.174 nan 8.230 nan 0.000 0.436 194 L N -0.981 120.273 121.223 0.050 0.000 2.341 194 L HA -0.052 4.305 4.340 0.028 0.000 0.214 194 L C 2.123 179.004 176.870 0.019 0.000 1.115 194 L CA 1.415 56.278 54.840 0.039 0.000 0.820 194 L CB -0.406 41.682 42.059 0.049 0.000 0.944 194 L HN 0.448 nan 8.230 nan 0.000 0.452 195 T N -5.274 109.289 114.554 0.016 0.000 2.993 195 T HA 0.203 4.570 4.350 0.028 0.000 0.260 195 T C 1.068 175.770 174.700 0.003 0.000 0.939 195 T CA 0.336 62.438 62.100 0.003 0.000 0.886 195 T CB 0.062 68.930 68.868 0.000 0.000 1.209 195 T HN 0.129 nan 8.240 nan 0.000 0.518 196 G N 0.979 109.784 108.800 0.009 0.000 2.529 196 G HA2 0.351 4.328 3.960 0.028 0.000 0.277 196 G HA3 0.351 4.328 3.960 0.028 0.000 0.277 196 G C 0.390 175.294 174.900 0.007 0.000 1.383 196 G CA -0.327 44.776 45.100 0.005 0.000 1.050 196 G HN 0.237 nan 8.290 nan 0.000 0.526 197 E N -0.643 119.561 120.200 0.006 0.000 2.476 197 E HA 0.054 4.421 4.350 0.028 0.000 0.196 197 E C 2.176 178.787 176.600 0.018 0.000 1.029 197 E CA -0.417 55.988 56.400 0.009 0.000 0.896 197 E CB 0.479 30.181 29.700 0.004 0.000 1.012 197 E HN 0.283 nan 8.360 nan 0.000 0.475 198 L N 0.162 121.399 121.223 0.024 0.000 2.046 198 L HA -0.051 4.306 4.340 0.028 0.000 0.208 198 L C 0.722 177.634 176.870 0.070 0.000 1.077 198 L CA 1.477 56.343 54.840 0.044 0.000 0.747 198 L CB 0.104 42.191 42.059 0.047 0.000 0.896 198 L HN -0.001 nan 8.230 nan 0.000 0.432 199 L N -1.257 120.003 121.223 0.061 0.000 2.330 199 L HA 0.366 4.723 4.340 0.028 0.000 0.271 199 L C 0.503 177.389 176.870 0.027 0.000 1.013 199 L CA -0.795 54.079 54.840 0.056 0.000 0.816 199 L CB 1.547 43.642 42.059 0.060 0.000 1.287 199 L HN 0.059 nan 8.230 nan 0.000 0.435 200 T N -1.480 113.084 114.554 0.018 0.000 2.680 200 T HA 0.050 4.417 4.350 0.028 0.000 0.314 200 T C 0.963 175.657 174.700 -0.009 0.000 1.045 200 T CA -0.426 61.676 62.100 0.003 0.000 1.025 200 T CB 0.779 69.646 68.868 -0.001 0.000 1.000 200 T HN 0.479 nan 8.240 nan 0.000 0.535 201 L N 1.288 122.502 121.223 -0.016 0.000 2.046 201 L HA 0.093 4.450 4.340 0.028 0.000 0.208 201 L C 2.803 179.649 176.870 -0.040 0.000 1.077 201 L CA 2.312 57.136 54.840 -0.026 0.000 0.747 201 L CB -1.470 40.573 42.059 -0.026 0.000 0.896 201 L HN 0.931 nan 8.230 nan 0.000 0.432 202 A N -1.677 121.118 122.820 -0.042 0.000 1.902 202 A HA -0.193 4.144 4.320 0.028 0.000 0.217 202 A C 2.415 179.947 177.584 -0.087 0.000 1.181 202 A CA 2.061 54.061 52.037 -0.062 0.000 0.623 202 A CB -0.937 18.033 19.000 -0.051 0.000 0.818 202 A HN 0.504 nan 8.150 nan 0.000 0.443 203 S N -0.677 114.984 115.700 -0.063 0.000 2.383 203 S HA -0.112 4.375 4.470 0.028 0.000 0.227 203 S C 2.064 176.618 174.600 -0.077 0.000 1.026 203 S CA 1.254 59.410 58.200 -0.073 0.000 0.981 203 S CB -0.270 62.919 63.200 -0.020 0.000 0.818 203 S HN 0.607 nan 8.310 nan 0.000 0.472 204 R N 0.875 121.350 120.500 -0.043 0.000 2.091 204 R HA -0.111 4.246 4.340 0.028 0.000 0.238 204 R C 2.519 178.784 176.300 -0.059 0.000 1.136 204 R CA 1.438 57.521 56.100 -0.028 0.000 0.959 204 R CB -0.283 30.008 30.300 -0.015 0.000 0.856 204 R HN 0.262 nan 8.270 nan 0.000 0.437 205 Q N 0.663 120.413 119.800 -0.085 0.000 2.123 205 Q HA -0.187 4.170 4.340 0.028 0.000 0.199 205 Q C 1.998 177.886 176.000 -0.185 0.000 0.966 205 Q CA 1.555 57.297 55.803 -0.101 0.000 0.845 205 Q CB 0.009 28.693 28.738 -0.091 0.000 0.907 205 Q HN 0.146 nan 8.270 nan 0.000 0.439 206 Q N -0.504 119.122 119.800 -0.291 0.000 2.119 206 Q HA -0.097 4.260 4.340 0.028 0.000 0.201 206 Q C 1.742 177.314 176.000 -0.715 0.000 0.972 206 Q CA 1.263 56.706 55.803 -0.599 0.000 0.847 206 Q CB -0.482 27.826 28.738 -0.716 0.000 0.903 206 Q HN 0.454 nan 8.270 nan 0.000 0.433 207 L N -0.000 121.021 121.223 -0.337 0.000 1.994 207 L HA -0.052 4.304 4.340 0.028 0.000 0.208 207 L C 2.209 179.106 176.870 0.046 0.000 1.071 207 L CA 1.748 56.573 54.840 -0.025 0.000 0.745 207 L CB -0.761 41.340 42.059 0.071 0.000 0.892 207 L HN 0.463 nan 8.230 nan 0.000 0.431 208 I N -0.861 119.718 120.570 0.014 0.000 2.493 208 I HA -0.266 3.921 4.170 0.028 0.000 0.254 208 I C 1.725 177.892 176.117 0.085 0.000 1.160 208 I CA 1.169 62.523 61.300 0.090 0.000 1.445 208 I CB -0.185 37.884 38.000 0.114 0.000 1.086 208 I HN 0.341 nan 8.210 nan 0.000 0.433 209 D N 0.201 120.580 120.400 -0.034 0.000 2.117 209 D HA -0.207 4.449 4.640 0.028 0.000 0.197 209 D C 1.876 178.199 176.300 0.038 0.000 0.987 209 D CA 1.111 55.085 54.000 -0.044 0.000 0.829 209 D CB -0.236 40.453 40.800 -0.184 0.000 0.961 209 D HN 0.402 nan 8.370 nan 0.000 0.460 210 W N 0.854 122.159 121.300 0.008 0.000 2.355 210 W HA -0.012 4.658 4.660 0.016 0.000 0.309 210 W C 2.370 178.875 176.519 -0.023 0.000 1.206 210 W CA 0.494 57.831 57.345 -0.013 0.000 1.284 210 W CB -0.991 28.456 29.460 -0.021 0.000 1.145 210 W HN 0.080 nan 8.180 nan 0.000 0.502 211 M N -0.267 119.463 119.600 0.216 0.000 2.159 211 M HA -0.197 4.300 4.480 0.028 0.000 0.263 211 M C 1.966 178.281 176.300 0.025 0.000 1.063 211 M CA 1.811 57.173 55.300 0.104 0.000 1.110 211 M CB -0.791 31.870 32.600 0.101 0.000 1.374 211 M HN 0.003 nan 8.290 nan 0.000 0.411 212 E N 0.772 120.972 120.200 -0.000 0.000 2.204 212 E HA -0.139 4.228 4.350 0.028 0.000 0.194 212 E C 1.523 178.077 176.600 -0.076 0.000 0.989 212 E CA 1.101 57.422 56.400 -0.133 0.000 0.824 212 E CB 0.095 29.697 29.700 -0.163 0.000 0.756 212 E HN 0.479 nan 8.360 nan 0.000 0.477 213 A N 1.154 123.980 122.820 0.010 0.000 2.278 213 A HA -0.005 4.332 4.320 0.028 0.000 0.212 213 A C 0.372 177.964 177.584 0.014 0.000 1.213 213 A CA -0.033 52.018 52.037 0.024 0.000 0.840 213 A CB -0.166 18.885 19.000 0.084 0.000 0.866 213 A HN 0.220 nan 8.150 nan 0.000 0.489 214 D N 0.433 120.831 120.400 -0.002 0.000 2.583 214 D HA -0.006 4.651 4.640 0.028 0.000 0.232 214 D C 0.843 177.128 176.300 -0.025 0.000 1.128 214 D CA 0.562 54.553 54.000 -0.015 0.000 0.859 214 D CB 0.724 41.508 40.800 -0.027 0.000 1.169 214 D HN 0.080 nan 8.370 nan 0.000 0.481 215 K N 2.461 122.847 120.400 -0.025 0.000 2.391 215 K HA 0.069 4.406 4.320 0.028 0.000 0.197 215 K C 0.802 177.383 176.600 -0.032 0.000 1.087 215 K CA 0.223 56.495 56.287 -0.026 0.000 1.012 215 K CB 0.524 33.012 32.500 -0.019 0.000 0.925 215 K HN 0.408 nan 8.250 nan 0.000 0.547 216 V N -1.765 118.127 119.914 -0.036 0.000 2.933 216 V HA 0.593 4.730 4.120 0.028 0.000 0.374 216 V C 0.617 176.686 176.094 -0.041 0.000 1.321 216 V CA -0.030 62.246 62.300 -0.041 0.000 1.290 216 V CB 0.213 32.008 31.823 -0.046 0.000 1.346 216 V HN 0.028 nan 8.190 nan 0.000 0.560 217 A N -0.201 122.595 122.820 -0.040 0.000 2.628 217 A HA 0.622 4.959 4.320 0.028 0.000 0.267 217 A C 1.802 179.360 177.584 -0.042 0.000 1.159 217 A CA 0.544 52.557 52.037 -0.040 0.000 0.972 217 A CB 0.103 19.078 19.000 -0.041 0.000 1.211 217 A HN 0.754 nan 8.150 nan 0.000 0.576 218 G N 2.052 110.828 108.800 -0.041 0.000 2.469 218 G HA2 -0.173 3.804 3.960 0.028 0.000 0.220 218 G HA3 -0.173 3.804 3.960 0.028 0.000 0.220 218 G C -0.050 174.825 174.900 -0.042 0.000 1.136 218 G CA 1.593 46.668 45.100 -0.042 0.000 0.759 218 G HN 0.515 nan 8.290 nan 0.000 0.562 219 P HA 0.188 nan 4.420 nan 0.000 0.253 219 P C 0.813 178.091 177.300 -0.037 0.000 1.260 219 P CA 0.206 63.284 63.100 -0.036 0.000 0.800 219 P CB 0.187 31.868 31.700 -0.032 0.000 1.162 220 L N -1.239 119.960 121.223 -0.039 0.000 2.644 220 L HA 0.267 4.624 4.340 0.028 0.000 0.187 220 L C 2.465 179.311 176.870 -0.040 0.000 1.767 220 L CA -0.754 54.064 54.840 -0.037 0.000 3.065 220 L CB -0.995 41.042 42.059 -0.036 0.000 2.923 220 L HN -0.263 nan 8.230 nan 0.000 0.799 221 L N -0.111 121.092 121.223 -0.033 0.000 2.043 221 L HA -0.211 4.146 4.340 0.028 0.000 0.212 221 L C 2.773 179.606 176.870 -0.063 0.000 1.075 221 L CA 1.497 56.317 54.840 -0.033 0.000 0.752 221 L CB -0.581 41.475 42.059 -0.004 0.000 0.891 221 L HN 0.427 nan 8.230 nan 0.000 0.432 222 R N 0.047 120.511 120.500 -0.060 0.000 2.139 222 R HA -0.170 4.187 4.340 0.028 0.000 0.243 222 R C 2.511 178.760 176.300 -0.085 0.000 1.145 222 R CA 1.665 57.721 56.100 -0.074 0.000 0.976 222 R CB -0.438 29.824 30.300 -0.063 0.000 0.866 222 R HN 0.514 nan 8.270 nan 0.000 0.449 223 S N -0.377 115.279 115.700 -0.074 0.000 2.481 223 S HA 0.022 4.509 4.470 0.028 0.000 0.231 223 S C 1.743 176.286 174.600 -0.094 0.000 0.996 223 S CA 0.756 58.911 58.200 -0.074 0.000 0.942 223 S CB 0.354 63.520 63.200 -0.057 0.000 0.768 223 S HN 0.331 nan 8.310 nan 0.000 0.520 224 A N 0.126 122.875 122.820 -0.117 0.000 2.348 224 A HA 0.557 4.894 4.320 0.028 0.000 0.224 224 A C 0.357 177.790 177.584 -0.252 0.000 1.227 224 A CA -0.376 51.571 52.037 -0.151 0.000 0.885 224 A CB -0.108 18.817 19.000 -0.126 0.000 0.933 224 A HN 0.432 nan 8.150 nan 0.000 0.506 225 L N 2.513 123.580 121.223 -0.260 0.000 2.281 225 L HA 0.387 4.744 4.340 0.028 0.000 0.285 225 L C -1.852 174.818 176.870 -0.333 0.000 1.074 225 L CA -1.787 52.813 54.840 -0.399 0.000 0.817 225 L CB 0.767 42.671 42.059 -0.259 0.000 1.168 225 L HN 0.165 nan 8.230 nan 0.000 0.434 226 P HA 0.313 nan 4.420 nan 0.000 0.278 226 P C -1.015 176.273 177.300 -0.020 0.000 1.266 226 P CA -0.717 62.259 63.100 -0.207 0.000 0.807 226 P CB 0.752 32.339 31.700 -0.189 0.000 1.094 227 A N -0.180 122.672 122.820 0.052 0.000 2.507 227 A HA 0.398 4.735 4.320 0.028 0.000 0.235 227 A C 1.451 179.154 177.584 0.198 0.000 1.070 227 A CA 0.808 52.904 52.037 0.097 0.000 0.768 227 A CB -1.439 17.593 19.000 0.054 0.000 1.011 227 A HN 0.955 nan 8.150 nan 0.000 0.502 228 G N -0.710 108.174 108.800 0.141 0.000 2.212 228 G HA2 -0.261 3.716 3.960 0.028 0.000 0.266 228 G HA3 -0.261 3.716 3.960 0.028 0.000 0.266 228 G C -0.014 174.953 174.900 0.112 0.000 0.978 228 G CA 0.574 45.736 45.100 0.103 0.000 0.632 228 G HN 0.773 nan 8.290 nan 0.000 0.537 229 W N 0.057 121.327 121.300 -0.051 0.000 2.251 229 W HA 0.699 5.375 4.660 0.026 0.000 0.329 229 W C 0.386 176.912 176.519 0.012 0.000 1.234 229 W CA -0.910 56.401 57.345 -0.058 0.000 1.228 229 W CB 0.424 29.809 29.460 -0.125 0.000 1.135 229 W HN 0.125 nan 8.180 nan 0.000 0.576 230 F N 5.041 125.039 119.950 0.081 0.000 2.436 230 F HA 0.672 5.213 4.527 0.023 0.000 0.340 230 F C -0.821 175.033 175.800 0.089 0.000 1.113 230 F CA -1.120 56.910 58.000 0.049 0.000 1.022 230 F CB 0.547 39.538 39.000 -0.015 0.000 1.128 230 F HN 0.183 nan 8.300 nan 0.000 0.466 231 I N 5.324 125.593 120.570 -0.501 0.000 2.644 231 I HA 0.708 4.895 4.170 0.028 0.000 0.291 231 I C -1.792 174.025 176.117 -0.501 0.000 1.180 231 I CA -0.540 60.605 61.300 -0.258 0.000 1.040 231 I CB 1.761 39.715 38.000 -0.076 0.000 1.255 231 I HN 0.769 nan 8.210 nan 0.000 0.422 232 A N 5.649 128.362 122.820 -0.177 0.000 2.332 232 A HA 0.768 5.104 4.320 0.028 0.000 0.300 232 A C -1.496 176.095 177.584 0.011 0.000 1.153 232 A CA -0.415 51.569 52.037 -0.088 0.000 0.764 232 A CB 0.744 19.815 19.000 0.119 0.000 1.174 232 A HN 0.740 nan 8.150 nan 0.000 0.467 233 D N 0.940 121.332 120.400 -0.013 0.000 2.732 233 D HA 0.775 5.432 4.640 0.028 0.000 0.292 233 D C -0.882 175.415 176.300 -0.004 0.000 1.135 233 D CA -0.736 53.264 54.000 -0.001 0.000 1.071 233 D CB 1.032 41.822 40.800 -0.017 0.000 1.457 233 D HN 0.232 nan 8.370 nan 0.000 0.547 234 K N -0.075 120.316 120.400 -0.016 0.000 2.656 234 K HA 0.471 4.808 4.320 0.028 0.000 0.253 234 K C -1.201 175.378 176.600 -0.034 0.000 1.002 234 K CA -0.334 55.939 56.287 -0.023 0.000 0.880 234 K CB 1.274 33.764 32.500 -0.017 0.000 1.232 234 K HN 0.611 nan 8.250 nan 0.000 0.456 235 S N 1.307 116.987 115.700 -0.034 0.000 2.707 235 S HA 0.914 5.400 4.470 0.028 0.000 0.276 235 S C 0.241 174.840 174.600 -0.003 0.000 1.179 235 S CA -0.349 57.832 58.200 -0.031 0.000 0.992 235 S CB 1.593 64.774 63.200 -0.033 0.000 1.030 235 S HN 0.745 nan 8.310 nan 0.000 0.554 236 G N -1.000 107.813 108.800 0.021 0.000 2.746 236 G HA2 0.706 4.683 3.960 0.028 0.000 0.297 236 G HA3 0.706 4.683 3.960 0.028 0.000 0.297 236 G C -1.408 173.536 174.900 0.073 0.000 1.426 236 G CA -0.459 44.683 45.100 0.070 0.000 0.989 236 G HN 1.169 nan 8.290 nan 0.000 0.520 237 A N 0.109 122.976 122.820 0.077 0.000 2.449 237 A HA 1.018 5.355 4.320 0.028 0.000 0.302 237 A C 0.194 177.841 177.584 0.106 0.000 1.048 237 A CA 0.052 52.131 52.037 0.069 0.000 0.708 237 A CB 1.939 20.948 19.000 0.015 0.000 1.274 237 A HN 1.969 nan 8.150 nan 0.000 0.410 238 G N 0.095 108.960 108.800 0.108 0.000 3.021 238 G HA2 0.618 4.595 3.960 0.028 0.000 0.290 238 G HA3 0.618 4.595 3.960 0.028 0.000 0.290 238 G C -0.812 174.151 174.900 0.104 0.000 1.291 238 G CA -0.591 44.582 45.100 0.121 0.000 0.834 238 G HN 0.729 nan 8.290 nan 0.000 0.564 239 E N -0.285 119.973 120.200 0.096 0.000 2.322 239 E HA 0.435 4.802 4.350 0.028 0.000 0.257 239 E C -0.243 176.399 176.600 0.071 0.000 1.155 239 E CA -0.605 55.843 56.400 0.080 0.000 0.936 239 E CB 0.662 30.403 29.700 0.069 0.000 1.130 239 E HN 0.444 nan 8.360 nan 0.000 0.465 240 R N -0.065 120.471 120.500 0.060 0.000 3.322 240 R HA -0.257 4.100 4.340 0.028 0.000 0.253 240 R C 0.729 177.068 176.300 0.065 0.000 0.987 240 R CA 0.308 56.441 56.100 0.055 0.000 0.666 240 R CB -2.337 27.991 30.300 0.048 0.000 1.072 240 R HN 1.037 nan 8.270 nan 0.000 0.447 241 G N -0.695 108.144 108.800 0.066 0.000 2.189 241 G HA2 -0.424 3.553 3.960 0.028 0.000 0.267 241 G HA3 -0.424 3.553 3.960 0.028 0.000 0.267 241 G C 0.210 175.164 174.900 0.091 0.000 0.975 241 G CA 0.522 45.664 45.100 0.071 0.000 0.644 241 G HN 0.945 nan 8.290 nan 0.000 0.537 242 S N -0.595 115.167 115.700 0.104 0.000 2.537 242 S HA 0.616 5.103 4.470 0.028 0.000 0.286 242 S C 0.088 174.762 174.600 0.123 0.000 1.299 242 S CA 0.493 58.775 58.200 0.135 0.000 1.067 242 S CB 2.044 65.328 63.200 0.139 0.000 0.864 242 S HN 1.063 nan 8.310 nan 0.000 0.494 243 R N 1.137 121.718 120.500 0.136 0.000 2.604 243 R HA 0.730 5.087 4.340 0.028 0.000 0.270 243 R C -0.496 175.865 176.300 0.101 0.000 1.052 243 R CA 0.290 56.448 56.100 0.097 0.000 0.902 243 R CB 1.602 31.937 30.300 0.057 0.000 1.233 243 R HN 1.128 nan 8.270 nan 0.000 0.455 244 G N 2.148 110.979 108.800 0.052 0.000 2.576 244 G HA2 0.622 4.599 3.960 0.028 0.000 0.290 244 G HA3 0.622 4.599 3.960 0.028 0.000 0.290 244 G C -1.843 172.959 174.900 -0.163 0.000 1.442 244 G CA -0.423 44.628 45.100 -0.082 0.000 0.792 244 G HN 0.669 nan 8.290 nan 0.000 0.491 245 I N 0.081 120.451 120.570 -0.334 0.000 2.787 245 I HA 0.597 4.783 4.170 0.028 0.000 0.294 245 I C -1.366 174.589 176.117 -0.271 0.000 1.365 245 I CA -1.317 59.850 61.300 -0.221 0.000 1.029 245 I CB 2.083 40.013 38.000 -0.118 0.000 1.313 245 I HN 0.731 nan 8.210 nan 0.000 0.431 246 I N 4.627 125.101 120.570 -0.159 0.000 2.509 246 I HA 0.995 5.182 4.170 0.028 0.000 0.293 246 I C -0.821 175.275 176.117 -0.034 0.000 1.020 246 I CA -0.337 60.899 61.300 -0.106 0.000 1.088 246 I CB 1.843 39.812 38.000 -0.051 0.000 1.267 246 I HN 0.630 nan 8.210 nan 0.000 0.430 247 A N 4.234 127.053 122.820 -0.002 0.000 2.606 247 A HA 0.929 5.266 4.320 0.028 0.000 0.293 247 A C -1.324 176.317 177.584 0.095 0.000 1.082 247 A CA -0.518 51.547 52.037 0.047 0.000 0.685 247 A CB 1.755 20.785 19.000 0.049 0.000 1.284 247 A HN 1.313 nan 8.150 nan 0.000 0.408 248 A N 1.273 124.180 122.820 0.146 0.000 2.332 248 A HA 0.734 5.071 4.320 0.028 0.000 0.300 248 A C -0.545 177.219 177.584 0.299 0.000 1.153 248 A CA -0.287 51.872 52.037 0.203 0.000 0.764 248 A CB 0.162 19.284 19.000 0.203 0.000 1.174 248 A HN 2.064 nan 8.150 nan 0.000 0.467 249 L N 0.292 121.714 121.223 0.332 0.000 2.403 249 L HA 1.108 5.465 4.340 0.028 0.000 0.253 249 L C -0.149 176.935 176.870 0.357 0.000 1.045 249 L CA -0.765 54.307 54.840 0.387 0.000 0.845 249 L CB 2.113 44.374 42.059 0.335 0.000 1.447 249 L HN 1.143 nan 8.230 nan 0.000 0.411 250 G N -0.080 108.837 108.800 0.194 0.000 2.387 250 G HA2 0.532 4.509 3.960 0.028 0.000 0.294 250 G HA3 0.532 4.509 3.960 0.028 0.000 0.294 250 G C -3.465 171.010 174.900 -0.708 0.000 1.509 250 G CA -0.643 44.319 45.100 -0.230 0.000 0.806 250 G HN 0.547 nan 8.290 nan 0.000 0.546 251 P HA 0.382 nan 4.420 nan 0.000 0.280 251 P C -0.865 175.999 177.300 -0.725 0.000 1.272 251 P CA 0.038 62.104 63.100 -1.724 0.000 0.819 251 P CB 1.071 31.568 31.700 -2.005 0.000 1.122 252 D N -0.635 119.450 120.400 -0.526 0.000 2.746 252 D HA -0.152 4.504 4.640 0.028 0.000 0.236 252 D C 1.012 177.214 176.300 -0.163 0.000 1.129 252 D CA 1.651 55.495 54.000 -0.259 0.000 0.691 252 D CB -2.185 38.477 40.800 -0.229 0.000 1.077 252 D HN 0.861 nan 8.370 nan 0.000 0.432 253 G N -0.550 108.198 108.800 -0.086 0.000 2.269 253 G HA2 -0.360 3.617 3.960 0.028 0.000 0.277 253 G HA3 -0.360 3.617 3.960 0.028 0.000 0.277 253 G C 0.261 175.107 174.900 -0.091 0.000 1.008 253 G CA 1.179 46.307 45.100 0.046 0.000 0.774 253 G HN 0.558 nan 8.290 nan 0.000 0.511 254 K N 0.382 120.669 120.400 -0.188 0.000 2.482 254 K HA 0.583 4.920 4.320 0.028 0.000 0.251 254 K C -2.541 173.893 176.600 -0.275 0.000 0.936 254 K CA -2.271 53.806 56.287 -0.350 0.000 0.791 254 K CB 2.735 35.094 32.500 -0.236 0.000 1.213 254 K HN -0.028 nan 8.250 nan 0.000 0.428 255 P HA 0.132 nan 4.420 nan 0.000 0.275 255 P C -0.538 176.765 177.300 0.006 0.000 1.227 255 P CA -0.207 62.860 63.100 -0.054 0.000 0.781 255 P CB 1.363 33.029 31.700 -0.057 0.000 0.906 256 S N 1.742 117.533 115.700 0.153 0.000 2.820 256 S HA 0.282 4.769 4.470 0.028 0.000 0.265 256 S C 0.416 175.132 174.600 0.194 0.000 1.043 256 S CA -0.508 57.791 58.200 0.164 0.000 1.245 256 S CB 0.320 63.643 63.200 0.205 0.000 1.187 256 S HN 0.437 nan 8.310 nan 0.000 0.673 257 R N 0.408 121.064 120.500 0.261 0.000 2.643 257 R HA 0.544 4.901 4.340 0.028 0.000 0.269 257 R C -1.753 174.648 176.300 0.168 0.000 1.037 257 R CA -0.720 55.484 56.100 0.173 0.000 0.894 257 R CB 1.360 31.736 30.300 0.126 0.000 1.238 257 R HN 0.157 nan 8.270 nan 0.000 0.459 258 I N 2.608 123.225 120.570 0.078 0.000 2.377 258 I HA 0.420 4.607 4.170 0.028 0.000 0.293 258 I C -0.292 175.825 176.117 0.000 0.000 0.987 258 I CA -0.729 60.603 61.300 0.053 0.000 1.185 258 I CB 1.788 39.801 38.000 0.021 0.000 1.341 258 I HN 0.290 nan 8.210 nan 0.000 0.455 259 V N 6.994 126.906 119.914 -0.003 0.000 2.577 259 V HA 0.496 4.633 4.120 0.028 0.000 0.303 259 V C -0.306 175.716 176.094 -0.120 0.000 1.042 259 V CA -0.655 61.593 62.300 -0.087 0.000 0.872 259 V CB 2.718 34.560 31.823 0.032 0.000 0.998 259 V HN 0.430 nan 8.190 nan 0.000 0.423 260 V N 6.351 126.133 119.914 -0.219 0.000 2.588 260 V HA 0.614 4.751 4.120 0.028 0.000 0.304 260 V C -0.552 175.397 176.094 -0.242 0.000 1.042 260 V CA -0.404 61.761 62.300 -0.225 0.000 0.877 260 V CB 1.943 33.680 31.823 -0.144 0.000 0.996 260 V HN 0.717 nan 8.190 nan 0.000 0.425 261 I N 4.945 125.317 120.570 -0.329 0.000 2.534 261 I HA 0.557 4.744 4.170 0.028 0.000 0.288 261 I C -1.425 174.405 176.117 -0.478 0.000 1.077 261 I CA -0.521 60.651 61.300 -0.214 0.000 1.051 261 I CB 2.105 40.084 38.000 -0.035 0.000 1.234 261 I HN 0.493 nan 8.210 nan 0.000 0.425 262 Y N 2.777 122.888 120.300 -0.315 0.000 2.545 262 Y HA 0.667 5.230 4.550 0.022 0.000 0.348 262 Y C 0.137 175.742 175.900 -0.493 0.000 1.002 262 Y CA -0.705 57.124 58.100 -0.452 0.000 1.039 262 Y CB 2.675 40.680 38.460 -0.759 0.000 1.271 262 Y HN 0.437 nan 8.280 nan 0.000 0.467 263 T N 0.790 115.350 114.554 0.011 0.000 2.923 263 T HA 0.630 4.997 4.350 0.028 0.000 0.311 263 T C -1.479 173.375 174.700 0.257 0.000 1.183 263 T CA -0.334 61.846 62.100 0.133 0.000 1.020 263 T CB 1.744 70.670 68.868 0.098 0.000 1.165 263 T HN 0.690 nan 8.240 nan 0.000 0.482 264 T N 0.906 115.642 114.554 0.302 0.000 2.885 264 T HA 0.590 4.957 4.350 0.028 0.000 0.322 264 T C 0.736 175.530 174.700 0.156 0.000 1.387 264 T CA 0.961 63.198 62.100 0.228 0.000 1.041 264 T CB 0.850 69.872 68.868 0.257 0.000 1.287 264 T HN 1.756 nan 8.240 nan 0.000 0.491 265 G N 1.781 110.645 108.800 0.106 0.000 2.217 265 G HA2 -0.218 3.759 3.960 0.028 0.000 0.246 265 G HA3 -0.218 3.759 3.960 0.028 0.000 0.246 265 G C 0.448 175.389 174.900 0.068 0.000 0.990 265 G CA 0.639 45.785 45.100 0.076 0.000 0.627 265 G HN 1.219 nan 8.290 nan 0.000 0.522 266 S N -0.230 115.515 115.700 0.075 0.000 2.585 266 S HA 0.487 4.973 4.470 0.028 0.000 0.273 266 S C 1.245 175.874 174.600 0.048 0.000 1.339 266 S CA 0.307 58.543 58.200 0.060 0.000 1.028 266 S CB 1.043 64.279 63.200 0.061 0.000 0.906 266 S HN 0.255 nan 8.310 nan 0.000 0.528 267 Q N 1.405 121.228 119.800 0.039 0.000 2.319 267 Q HA 0.298 4.655 4.340 0.028 0.000 0.202 267 Q C 0.624 176.641 176.000 0.028 0.000 0.896 267 Q CA 0.049 55.871 55.803 0.032 0.000 0.942 267 Q CB 0.183 28.937 28.738 0.027 0.000 1.083 267 Q HN 0.734 nan 8.270 nan 0.000 0.510 268 A N 1.523 124.360 122.820 0.029 0.000 2.366 268 A HA 0.303 4.640 4.320 0.028 0.000 0.249 268 A C 0.755 178.352 177.584 0.021 0.000 1.084 268 A CA -0.072 51.979 52.037 0.023 0.000 0.794 268 A CB 0.074 19.087 19.000 0.021 0.000 1.034 268 A HN 0.299 nan 8.150 nan 0.000 0.491 269 T N -0.341 114.222 114.554 0.015 0.000 2.795 269 T HA 0.138 4.505 4.350 0.028 0.000 0.314 269 T C 1.078 175.784 174.700 0.010 0.000 1.069 269 T CA 0.676 62.783 62.100 0.011 0.000 1.071 269 T CB 0.129 69.001 68.868 0.006 0.000 0.988 269 T HN 0.631 nan 8.240 nan 0.000 0.543 270 M N 0.821 120.424 119.600 0.006 0.000 2.117 270 M HA -0.038 4.459 4.480 0.028 0.000 0.262 270 M C 1.571 177.869 176.300 -0.003 0.000 1.065 270 M CA 1.648 56.949 55.300 0.002 0.000 1.114 270 M CB -1.175 31.421 32.600 -0.007 0.000 1.361 270 M HN 0.714 nan 8.290 nan 0.000 0.408 271 D N 0.124 120.520 120.400 -0.006 0.000 2.123 271 D HA -0.177 4.479 4.640 0.028 0.000 0.196 271 D C 1.925 178.221 176.300 -0.007 0.000 0.992 271 D CA 1.620 55.614 54.000 -0.009 0.000 0.833 271 D CB -0.318 40.476 40.800 -0.010 0.000 0.954 271 D HN 0.560 nan 8.370 nan 0.000 0.455 272 E N 0.312 120.511 120.200 -0.002 0.000 2.110 272 E HA -0.129 4.238 4.350 0.028 0.000 0.193 272 E C 2.255 178.855 176.600 0.001 0.000 0.988 272 E CA 0.701 57.101 56.400 -0.001 0.000 0.804 272 E CB 0.069 29.771 29.700 0.004 0.000 0.745 272 E HN 0.201 nan 8.360 nan 0.000 0.458 273 R N 0.469 120.972 120.500 0.005 0.000 2.073 273 R HA -0.045 4.312 4.340 0.028 0.000 0.229 273 R C 2.077 178.376 176.300 -0.001 0.000 1.120 273 R CA 1.023 57.129 56.100 0.009 0.000 0.967 273 R CB -0.105 30.207 30.300 0.019 0.000 0.862 273 R HN 0.121 nan 8.270 nan 0.000 0.436 274 N N 0.782 119.478 118.700 -0.007 0.000 2.069 274 N HA -0.196 4.561 4.740 0.028 0.000 0.191 274 N C 1.723 177.222 175.510 -0.018 0.000 1.031 274 N CA 1.194 54.235 53.050 -0.015 0.000 0.852 274 N CB -0.308 38.168 38.487 -0.019 0.000 1.018 274 N HN 0.042 nan 8.380 nan 0.000 0.423 275 R N 1.319 121.809 120.500 -0.017 0.000 2.103 275 R HA -0.076 4.281 4.340 0.028 0.000 0.242 275 R C 1.916 178.203 176.300 -0.022 0.000 1.142 275 R CA 1.437 57.525 56.100 -0.020 0.000 0.960 275 R CB -0.411 29.879 30.300 -0.017 0.000 0.858 275 R HN 0.225 nan 8.270 nan 0.000 0.439 276 Q N 0.062 119.851 119.800 -0.018 0.000 2.084 276 Q HA -0.088 4.269 4.340 0.028 0.000 0.202 276 Q C 2.303 178.286 176.000 -0.029 0.000 0.978 276 Q CA 1.695 57.485 55.803 -0.023 0.000 0.844 276 Q CB -0.209 28.521 28.738 -0.013 0.000 0.898 276 Q HN 0.464 nan 8.270 nan 0.000 0.426 277 I N 0.504 121.061 120.570 -0.022 0.000 2.315 277 I HA -0.253 3.934 4.170 0.028 0.000 0.248 277 I C 2.304 178.406 176.117 -0.025 0.000 1.117 277 I CA 0.919 62.206 61.300 -0.022 0.000 1.404 277 I CB -0.406 37.583 38.000 -0.020 0.000 1.071 277 I HN 0.059 nan 8.210 nan 0.000 0.419 278 A N 0.574 123.377 122.820 -0.029 0.000 1.883 278 A HA -0.251 4.086 4.320 0.028 0.000 0.217 278 A C 2.214 179.775 177.584 -0.039 0.000 1.186 278 A CA 1.828 53.844 52.037 -0.036 0.000 0.624 278 A CB -0.636 18.341 19.000 -0.038 0.000 0.822 278 A HN 0.435 nan 8.150 nan 0.000 0.444 279 E N -0.552 119.625 120.200 -0.039 0.000 2.153 279 E HA -0.130 4.237 4.350 0.028 0.000 0.194 279 E C 1.847 178.417 176.600 -0.049 0.000 0.988 279 E CA 0.998 57.373 56.400 -0.041 0.000 0.811 279 E CB -0.250 29.426 29.700 -0.040 0.000 0.746 279 E HN 0.712 nan 8.360 nan 0.000 0.466 280 I N 0.561 121.095 120.570 -0.060 0.000 2.252 280 I HA -0.167 4.020 4.170 0.028 0.000 0.245 280 I C 2.512 178.605 176.117 -0.039 0.000 1.102 280 I CA 1.025 62.269 61.300 -0.093 0.000 1.385 280 I CB -0.437 37.491 38.000 -0.119 0.000 1.064 280 I HN 0.160 nan 8.210 nan 0.000 0.414 281 G N 0.569 109.362 108.800 -0.012 0.000 2.418 281 G HA2 -0.255 3.721 3.960 0.028 0.000 0.217 281 G HA3 -0.255 3.721 3.960 0.028 0.000 0.217 281 G C 1.864 176.757 174.900 -0.012 0.000 1.158 281 G CA 0.824 45.929 45.100 0.009 0.000 0.771 281 G HN 0.486 nan 8.290 nan 0.000 0.545 282 A N 0.642 123.442 122.820 -0.033 0.000 1.933 282 A HA -0.042 4.295 4.320 0.028 0.000 0.218 282 A C 2.649 180.247 177.584 0.024 0.000 1.175 282 A CA 2.382 54.397 52.037 -0.038 0.000 0.628 282 A CB -0.814 18.163 19.000 -0.038 0.000 0.814 282 A HN 0.482 nan 8.150 nan 0.000 0.444 283 S N -0.694 115.031 115.700 0.042 0.000 2.368 283 S HA -0.156 4.331 4.470 0.028 0.000 0.225 283 S C 1.957 176.670 174.600 0.187 0.000 1.030 283 S CA 1.540 59.806 58.200 0.110 0.000 0.999 283 S CB -0.480 62.709 63.200 -0.018 0.000 0.844 283 S HN 0.538 nan 8.310 nan 0.000 0.459 284 L N 1.575 122.882 121.223 0.140 0.000 2.017 284 L HA -0.014 4.343 4.340 0.028 0.000 0.208 284 L C 2.045 179.143 176.870 0.379 0.000 1.073 284 L CA 1.752 56.739 54.840 0.245 0.000 0.745 284 L CB -0.624 41.603 42.059 0.280 0.000 0.894 284 L HN 0.314 nan 8.230 nan 0.000 0.432 285 I N -0.433 120.263 120.570 0.210 0.000 2.202 285 I HA -0.206 3.981 4.170 0.028 0.000 0.242 285 I C 2.388 178.599 176.117 0.156 0.000 1.091 285 I CA 1.167 62.513 61.300 0.077 0.000 1.368 285 I CB -1.359 36.458 38.000 -0.305 0.000 1.058 285 I HN 0.221 nan 8.210 nan 0.000 0.410 286 K N 0.226 120.685 120.400 0.098 0.000 2.209 286 K HA -0.154 4.183 4.320 0.028 0.000 0.204 286 K C 1.590 178.143 176.600 -0.078 0.000 1.048 286 K CA 1.192 57.478 56.287 -0.003 0.000 0.940 286 K CB -0.459 31.999 32.500 -0.071 0.000 0.729 286 K HN 0.471 nan 8.250 nan 0.000 0.451 287 H N -2.445 116.711 119.070 0.143 0.000 2.755 287 H HA 0.104 4.677 4.556 0.028 0.000 0.273 287 H C 0.162 175.605 175.328 0.193 0.000 1.055 287 H CA -0.774 55.351 56.048 0.130 0.000 1.191 287 H CB 0.055 29.857 29.762 0.066 0.000 1.536 287 H HN 0.148 nan 8.280 nan 0.000 0.529 288 W N 0.000 121.420 121.300 0.199 0.000 2.388 288 W HA 0.000 4.674 4.660 0.024 0.000 0.303 288 W CA 0.000 57.474 57.345 0.216 0.000 1.226 288 W CB 0.000 29.671 29.460 0.351 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535