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 3ez4_1_G DATA FIRST_RESID 1 DATA SEQUENCE MVTVPKLQAM REAGEKIAML TSYDASFAAL LDRANVDVQL IGDSLGNVLQ DATA SEQUENCE GQATTLPVTL DDIAYHTACV ARAQPRGLVV ADLPFGTYGT PADAFASAVK DATA SEQUENCE LMRAGAQMVK LEGGEWLAET VRFLVERAVP VCAHVGLXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXAAQ LLRDARAVEE AGAQLIVLEA VPTLVAAEVT RELSIPTIGI DATA SEQUENCE GAGAECSGQV LVLHDMLGVF PGKRPRFVKD FMQGQPSIFA AVEAYVRAVK DATA SEQUENCE DGSFPGPEHS F 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 V N 4.310 124.224 119.914 0.000 0.000 2.389 2 V HA 0.726 4.847 4.120 0.001 0.000 0.264 2 V C 0.903 176.997 176.094 -0.001 0.000 1.049 2 V CA 0.325 62.625 62.300 -0.001 0.000 0.932 2 V CB 0.791 32.613 31.823 -0.001 0.000 1.011 2 V HN 1.181 nan 8.190 nan 0.000 0.475 3 T N 1.575 116.128 114.554 -0.002 0.000 2.938 3 T HA 0.504 4.854 4.350 0.001 0.000 0.285 3 T C 1.108 175.807 174.700 -0.003 0.000 1.028 3 T CA -0.588 61.511 62.100 -0.001 0.000 1.005 3 T CB 1.674 70.541 68.868 -0.001 0.000 1.157 3 T HN 0.051 nan 8.240 nan 0.000 0.550 4 V N 1.385 121.298 119.914 -0.002 0.000 2.343 4 V HA -0.038 4.082 4.120 0.001 0.000 0.247 4 V C -0.635 175.456 176.094 -0.005 0.000 1.051 4 V CA 1.530 63.828 62.300 -0.004 0.000 1.036 4 V CB -1.786 30.035 31.823 -0.002 0.000 0.654 4 V HN 0.731 nan 8.190 nan 0.000 0.451 5 P HA -0.157 nan 4.420 nan 0.000 0.218 5 P C 1.612 178.908 177.300 -0.007 0.000 1.149 5 P CA 1.206 64.303 63.100 -0.006 0.000 0.817 5 P CB -0.017 31.680 31.700 -0.005 0.000 0.785 6 K N 0.173 120.569 120.400 -0.006 0.000 2.152 6 K HA -0.108 4.213 4.320 0.001 0.000 0.206 6 K C 1.864 178.459 176.600 -0.009 0.000 1.048 6 K CA 1.413 57.696 56.287 -0.007 0.000 0.933 6 K CB -1.229 31.268 32.500 -0.006 0.000 0.721 6 K HN 0.085 nan 8.250 nan 0.000 0.447 7 L N 0.061 121.279 121.223 -0.009 0.000 2.056 7 L HA -0.149 4.192 4.340 0.001 0.000 0.207 7 L C 2.607 179.469 176.870 -0.012 0.000 1.078 7 L CA 1.323 56.156 54.840 -0.011 0.000 0.749 7 L CB -0.522 41.531 42.059 -0.011 0.000 0.901 7 L HN 0.281 nan 8.230 nan 0.000 0.433 8 Q N 0.455 120.248 119.800 -0.011 0.000 2.061 8 Q HA -0.205 4.135 4.340 0.001 0.000 0.204 8 Q C 2.188 178.181 176.000 -0.012 0.000 0.984 8 Q CA 2.304 58.099 55.803 -0.012 0.000 0.846 8 Q CB -0.336 28.396 28.738 -0.011 0.000 0.902 8 Q HN 0.440 nan 8.270 nan 0.000 0.421 9 A N -0.210 122.604 122.820 -0.011 0.000 1.933 9 A HA -0.178 4.142 4.320 0.001 0.000 0.218 9 A C 2.110 179.687 177.584 -0.012 0.000 1.175 9 A CA 1.722 53.753 52.037 -0.010 0.000 0.628 9 A CB -0.559 18.435 19.000 -0.009 0.000 0.814 9 A HN 0.517 nan 8.150 nan 0.000 0.444 10 M N -1.429 118.163 119.600 -0.013 0.000 2.159 10 M HA -0.134 4.346 4.480 0.001 0.000 0.263 10 M C 2.401 178.690 176.300 -0.017 0.000 1.063 10 M CA 1.659 56.950 55.300 -0.015 0.000 1.110 10 M CB -0.292 32.298 32.600 -0.017 0.000 1.374 10 M HN 0.473 nan 8.290 nan 0.000 0.411 11 R N 0.539 121.028 120.500 -0.017 0.000 2.066 11 R HA -0.144 4.197 4.340 0.001 0.000 0.232 11 R C 1.908 178.198 176.300 -0.017 0.000 1.131 11 R CA 1.410 57.498 56.100 -0.018 0.000 0.955 11 R CB -0.032 30.257 30.300 -0.018 0.000 0.851 11 R HN 0.261 nan 8.270 nan 0.000 0.432 12 E N 0.436 120.627 120.200 -0.015 0.000 2.110 12 E HA -0.146 4.204 4.350 0.001 0.000 0.193 12 E C 1.693 178.286 176.600 -0.013 0.000 0.988 12 E CA 1.328 57.721 56.400 -0.013 0.000 0.804 12 E CB -0.266 29.427 29.700 -0.012 0.000 0.745 12 E HN 0.439 nan 8.360 nan 0.000 0.458 13 A N 0.147 122.959 122.820 -0.013 0.000 2.209 13 A HA 0.194 4.515 4.320 0.001 0.000 0.212 13 A C 1.758 179.333 177.584 -0.015 0.000 1.158 13 A CA 1.121 53.151 52.037 -0.013 0.000 0.742 13 A CB -0.517 18.475 19.000 -0.012 0.000 0.790 13 A HN 0.287 nan 8.150 nan 0.000 0.472 14 G N -0.537 108.253 108.800 -0.017 0.000 2.168 14 G HA2 -0.308 3.652 3.960 0.001 0.000 0.257 14 G HA3 -0.308 3.652 3.960 0.001 0.000 0.257 14 G C 0.020 174.908 174.900 -0.021 0.000 0.997 14 G CA 0.540 45.629 45.100 -0.019 0.000 0.708 14 G HN 0.774 nan 8.290 nan 0.000 0.520 15 E N 0.790 120.977 120.200 -0.021 0.000 2.180 15 E HA 0.314 4.664 4.350 0.001 0.000 0.283 15 E C 0.384 176.967 176.600 -0.030 0.000 1.061 15 E CA -0.724 55.661 56.400 -0.025 0.000 0.861 15 E CB 0.332 30.019 29.700 -0.022 0.000 1.056 15 E HN 0.060 nan 8.360 nan 0.000 0.407 16 K N 4.103 124.480 120.400 -0.037 0.000 2.350 16 K HA 0.199 4.520 4.320 0.001 0.000 0.279 16 K C 0.091 176.662 176.600 -0.049 0.000 1.027 16 K CA -0.108 56.153 56.287 -0.044 0.000 0.969 16 K CB 0.550 33.018 32.500 -0.052 0.000 0.954 16 K HN 0.533 nan 8.250 nan 0.000 0.474 17 I N 2.031 122.577 120.570 -0.040 0.000 2.352 17 I HA 0.109 4.279 4.170 0.001 0.000 0.290 17 I C 0.390 176.485 176.117 -0.036 0.000 1.036 17 I CA -0.438 60.843 61.300 -0.032 0.000 1.336 17 I CB 1.188 39.176 38.000 -0.019 0.000 1.407 17 I HN 0.460 nan 8.210 nan 0.000 0.497 18 A N 8.414 131.209 122.820 -0.042 0.000 2.252 18 A HA 0.662 4.983 4.320 0.001 0.000 0.309 18 A C -0.375 177.261 177.584 0.087 0.000 1.285 18 A CA -0.481 51.543 52.037 -0.023 0.000 0.900 18 A CB 0.633 19.567 19.000 -0.111 0.000 1.157 18 A HN 0.813 nan 8.150 nan 0.000 0.536 19 M N 3.590 123.280 119.600 0.150 0.000 2.456 19 M HA 0.770 5.251 4.480 0.001 0.000 0.324 19 M C -1.864 174.485 176.300 0.083 0.000 1.124 19 M CA -0.594 54.761 55.300 0.091 0.000 0.959 19 M CB 1.364 33.992 32.600 0.047 0.000 1.692 19 M HN 0.632 nan 8.290 nan 0.000 0.444 20 L N 2.174 123.380 121.223 -0.028 0.000 2.424 20 L HA 0.554 4.894 4.340 0.001 0.000 0.258 20 L C -0.177 176.596 176.870 -0.161 0.000 0.995 20 L CA -0.918 53.834 54.840 -0.147 0.000 0.821 20 L CB 2.929 44.849 42.059 -0.232 0.000 1.383 20 L HN 0.833 nan 8.230 nan 0.000 0.410 21 T N -1.208 113.224 114.554 -0.204 0.000 2.860 21 T HA 0.453 4.804 4.350 0.001 0.000 0.299 21 T C -0.115 174.252 174.700 -0.555 0.000 1.045 21 T CA -0.483 61.410 62.100 -0.346 0.000 1.071 21 T CB 1.630 70.309 68.868 -0.315 0.000 0.985 21 T HN 0.487 nan 8.240 nan 0.000 0.537 22 S N 0.916 116.127 115.700 -0.815 0.000 2.543 22 S HA 0.519 4.989 4.470 0.001 0.000 0.273 22 S C -1.393 172.829 174.600 -0.631 0.000 1.152 22 S CA -0.792 57.053 58.200 -0.592 0.000 0.910 22 S CB 0.788 63.850 63.200 -0.230 0.000 1.105 22 S HN 0.759 nan 8.310 nan 0.000 0.465 23 Y N 1.906 122.242 120.300 0.060 0.000 2.540 23 Y HA 0.318 4.868 4.550 0.001 0.000 0.257 23 Y C 0.203 176.224 175.900 0.201 0.000 1.090 23 Y CA -0.479 57.669 58.100 0.080 0.000 1.242 23 Y CB 0.426 38.836 38.460 -0.084 0.000 1.325 23 Y HN 0.736 nan 8.280 nan 0.000 0.544 24 D N -1.615 118.952 120.400 0.279 0.000 2.626 24 D HA 0.593 5.233 4.640 0.001 0.000 0.278 24 D C 0.809 177.197 176.300 0.147 0.000 1.211 24 D CA -0.421 53.710 54.000 0.218 0.000 0.903 24 D CB 1.010 41.982 40.800 0.287 0.000 1.408 24 D HN -0.108 nan 8.370 nan 0.000 0.454 25 A N 0.091 122.960 122.820 0.082 0.000 1.929 25 A HA -0.032 4.288 4.320 0.001 0.000 0.216 25 A C 1.979 179.582 177.584 0.033 0.000 1.176 25 A CA 1.648 53.709 52.037 0.040 0.000 0.628 25 A CB -0.958 18.047 19.000 0.008 0.000 0.816 25 A HN 0.417 nan 8.150 nan 0.000 0.444 26 S N -0.903 114.808 115.700 0.018 0.000 2.355 26 S HA -0.045 4.425 4.470 0.001 0.000 0.222 26 S C 1.600 176.125 174.600 -0.125 0.000 1.031 26 S CA 1.316 59.463 58.200 -0.088 0.000 0.993 26 S CB -0.475 62.619 63.200 -0.176 0.000 0.859 26 S HN 0.537 nan 8.310 nan 0.000 0.453 27 F N 1.913 121.874 119.950 0.018 0.000 2.186 27 F HA 0.017 4.544 4.527 0.001 0.000 0.299 27 F C 2.515 178.310 175.800 -0.009 0.000 1.090 27 F CA 0.689 58.690 58.000 0.001 0.000 1.307 27 F CB -0.802 38.192 39.000 -0.010 0.000 1.019 27 F HN 0.163 nan 8.300 nan 0.000 0.489 28 A N 0.053 122.970 122.820 0.162 0.000 1.908 28 A HA -0.147 4.173 4.320 0.001 0.000 0.218 28 A C 2.407 180.024 177.584 0.056 0.000 1.181 28 A CA 1.966 54.051 52.037 0.080 0.000 0.627 28 A CB -1.285 17.745 19.000 0.050 0.000 0.818 28 A HN 0.315 nan 8.150 nan 0.000 0.445 29 A N -0.611 122.232 122.820 0.037 0.000 1.929 29 A HA 0.046 4.366 4.320 0.001 0.000 0.216 29 A C 2.199 179.804 177.584 0.036 0.000 1.176 29 A CA 1.379 53.428 52.037 0.019 0.000 0.628 29 A CB -0.565 18.430 19.000 -0.009 0.000 0.816 29 A HN 0.659 nan 8.150 nan 0.000 0.444 30 L N -0.856 120.392 121.223 0.042 0.000 2.017 30 L HA -0.148 4.192 4.340 0.001 0.000 0.208 30 L C 2.223 179.192 176.870 0.165 0.000 1.073 30 L CA 1.328 56.231 54.840 0.104 0.000 0.745 30 L CB -0.261 41.841 42.059 0.072 0.000 0.894 30 L HN 0.282 nan 8.230 nan 0.000 0.432 31 L N 0.145 121.443 121.223 0.125 0.000 2.042 31 L HA -0.268 4.072 4.340 0.001 0.000 0.210 31 L C 2.196 179.112 176.870 0.076 0.000 1.076 31 L CA 2.006 56.897 54.840 0.086 0.000 0.749 31 L CB -1.012 41.075 42.059 0.047 0.000 0.893 31 L HN 0.361 nan 8.230 nan 0.000 0.432 32 D N -0.849 119.592 120.400 0.068 0.000 2.144 32 D HA -0.146 4.495 4.640 0.001 0.000 0.199 32 D C 2.335 178.684 176.300 0.082 0.000 0.984 32 D CA 0.907 54.940 54.000 0.056 0.000 0.834 32 D CB 0.119 40.941 40.800 0.036 0.000 0.955 32 D HN 0.140 nan 8.370 nan 0.000 0.465 33 R N -0.311 120.260 120.500 0.119 0.000 2.148 33 R HA 0.053 4.394 4.340 0.001 0.000 0.227 33 R C 1.795 178.284 176.300 0.316 0.000 1.103 33 R CA 1.023 57.223 56.100 0.167 0.000 0.983 33 R CB -0.077 30.297 30.300 0.123 0.000 0.874 33 R HN 0.098 nan 8.270 nan 0.000 0.451 34 A N 0.761 123.755 122.820 0.291 0.000 2.259 34 A HA 0.020 4.341 4.320 0.001 0.000 0.208 34 A C 0.011 177.616 177.584 0.036 0.000 1.201 34 A CA 0.159 52.262 52.037 0.111 0.000 0.824 34 A CB -0.430 18.497 19.000 -0.122 0.000 0.838 34 A HN 0.559 nan 8.150 nan 0.000 0.485 35 N N -1.682 117.054 118.700 0.061 0.000 2.776 35 N HA -0.134 4.606 4.740 0.001 0.000 0.250 35 N C -0.420 175.096 175.510 0.010 0.000 1.112 35 N CA 0.287 53.353 53.050 0.028 0.000 0.733 35 N CB -1.705 36.792 38.487 0.016 0.000 1.097 35 N HN 0.219 nan 8.380 nan 0.000 0.558 36 V N 0.971 120.897 119.914 0.019 0.000 2.617 36 V HA -0.091 4.029 4.120 0.001 0.000 0.304 36 V C 1.380 177.482 176.094 0.014 0.000 1.040 36 V CA 0.657 62.971 62.300 0.022 0.000 1.149 36 V CB 0.861 32.699 31.823 0.025 0.000 0.914 36 V HN 0.241 nan 8.190 nan 0.000 0.487 37 D N 2.780 123.186 120.400 0.010 0.000 2.162 37 D HA 0.040 4.681 4.640 0.001 0.000 0.205 37 D C 0.229 176.531 176.300 0.003 0.000 0.964 37 D CA 1.136 55.138 54.000 0.003 0.000 0.847 37 D CB 0.546 41.343 40.800 -0.004 0.000 0.988 37 D HN 0.380 nan 8.370 nan 0.000 0.480 38 V N 1.387 121.304 119.914 0.006 0.000 2.623 38 V HA 0.236 4.356 4.120 0.001 0.000 0.304 38 V C -0.614 175.473 176.094 -0.011 0.000 1.054 38 V CA -0.785 61.515 62.300 -0.001 0.000 0.882 38 V CB 2.343 34.166 31.823 -0.000 0.000 1.002 38 V HN -0.110 nan 8.190 nan 0.000 0.424 39 Q N 3.459 123.247 119.800 -0.021 0.000 2.307 39 Q HA 0.617 4.958 4.340 0.001 0.000 0.262 39 Q C -1.236 174.733 176.000 -0.052 0.000 0.961 39 Q CA -0.809 54.965 55.803 -0.049 0.000 0.882 39 Q CB 2.855 31.567 28.738 -0.044 0.000 1.264 39 Q HN 0.585 nan 8.270 nan 0.000 0.446 40 L N 3.942 125.116 121.223 -0.083 0.000 2.287 40 L HA 0.432 4.772 4.340 0.001 0.000 0.287 40 L C -1.209 175.608 176.870 -0.088 0.000 1.022 40 L CA -0.359 54.449 54.840 -0.054 0.000 0.814 40 L CB 1.068 43.111 42.059 -0.026 0.000 1.217 40 L HN 0.538 nan 8.230 nan 0.000 0.420 41 I N 5.852 126.421 120.570 -0.002 0.000 2.269 41 I HA 0.469 4.640 4.170 0.001 0.000 0.293 41 I C 0.867 177.083 176.117 0.164 0.000 1.106 41 I CA 0.318 61.674 61.300 0.093 0.000 1.248 41 I CB 0.501 38.586 38.000 0.140 0.000 1.444 41 I HN 0.706 nan 8.210 nan 0.000 0.497 42 G N 3.089 112.035 108.800 0.244 0.000 2.454 42 G HA2 0.350 4.311 3.960 0.001 0.000 0.329 42 G HA3 0.350 4.311 3.960 0.001 0.000 0.329 42 G C 0.400 175.426 174.900 0.210 0.000 1.177 42 G CA -0.501 44.726 45.100 0.212 0.000 0.951 42 G HN 0.622 nan 8.290 nan 0.000 0.485 43 D N -0.588 119.901 120.400 0.149 0.000 2.378 43 D HA -0.144 4.497 4.640 0.001 0.000 0.227 43 D C 2.161 178.487 176.300 0.043 0.000 1.012 43 D CA 0.952 55.009 54.000 0.094 0.000 0.905 43 D CB -0.216 40.647 40.800 0.105 0.000 0.895 43 D HN 0.328 nan 8.370 nan 0.000 0.532 44 S N 1.057 116.803 115.700 0.077 0.000 2.423 44 S HA -0.297 4.173 4.470 0.001 0.000 0.238 44 S C 2.033 176.547 174.600 -0.143 0.000 1.028 44 S CA 1.291 59.509 58.200 0.030 0.000 1.000 44 S CB -1.096 62.185 63.200 0.136 0.000 0.797 44 S HN 0.500 nan 8.310 nan 0.000 0.487 45 L N 1.114 122.161 121.223 -0.293 0.000 2.261 45 L HA 0.257 4.597 4.340 0.001 0.000 0.216 45 L C 2.277 178.934 176.870 -0.354 0.000 1.114 45 L CA 1.544 55.986 54.840 -0.664 0.000 0.777 45 L CB -1.627 39.940 42.059 -0.821 0.000 0.910 45 L HN 0.233 nan 8.230 nan 0.000 0.440 46 G N 0.193 108.886 108.800 -0.179 0.000 2.440 46 G HA2 -0.291 3.669 3.960 0.001 0.000 0.218 46 G HA3 -0.291 3.669 3.960 0.001 0.000 0.218 46 G C 1.274 176.103 174.900 -0.118 0.000 1.154 46 G CA 1.245 46.279 45.100 -0.109 0.000 0.767 46 G HN 0.637 nan 8.290 nan 0.000 0.552 47 N N -0.101 118.521 118.700 -0.129 0.000 2.182 47 N HA 0.002 4.742 4.740 0.001 0.000 0.186 47 N C 2.324 177.732 175.510 -0.170 0.000 1.036 47 N CA 1.448 54.428 53.050 -0.116 0.000 0.850 47 N CB -0.206 38.231 38.487 -0.082 0.000 1.010 47 N HN 0.265 nan 8.380 nan 0.000 0.432 48 V N -0.678 119.076 119.914 -0.266 0.000 2.488 48 V HA 0.041 4.161 4.120 0.001 0.000 0.246 48 V C 1.617 177.443 176.094 -0.446 0.000 1.046 48 V CA 1.316 63.387 62.300 -0.382 0.000 1.053 48 V CB -0.685 30.815 31.823 -0.539 0.000 0.679 48 V HN 0.217 nan 8.190 nan 0.000 0.458 49 L N -0.800 120.150 121.223 -0.456 0.000 2.286 49 L HA 0.152 4.493 4.340 0.001 0.000 0.203 49 L C 2.734 179.508 176.870 -0.160 0.000 1.068 49 L CA 0.902 55.551 54.840 -0.317 0.000 0.811 49 L CB -0.411 41.413 42.059 -0.391 0.000 0.989 49 L HN 0.256 nan 8.230 nan 0.000 0.467 50 Q N 0.162 119.870 119.800 -0.153 0.000 2.408 50 Q HA 0.118 4.458 4.340 0.001 0.000 0.205 50 Q C 1.130 177.091 176.000 -0.065 0.000 0.919 50 Q CA 0.524 56.280 55.803 -0.078 0.000 0.932 50 Q CB 0.528 29.230 28.738 -0.060 0.000 1.058 50 Q HN 0.573 nan 8.270 nan 0.000 0.517 51 G N 1.534 110.284 108.800 -0.083 0.000 2.198 51 G HA2 -0.249 3.711 3.960 0.001 0.000 0.260 51 G HA3 -0.249 3.711 3.960 0.001 0.000 0.260 51 G C -0.046 174.825 174.900 -0.048 0.000 1.025 51 G CA 0.103 45.167 45.100 -0.060 0.000 0.769 51 G HN 0.186 nan 8.290 nan 0.000 0.507 52 Q N -1.039 118.729 119.800 -0.054 0.000 2.256 52 Q HA 0.655 4.995 4.340 0.001 0.000 0.232 52 Q C 1.490 177.463 176.000 -0.045 0.000 0.965 52 Q CA 0.044 55.821 55.803 -0.043 0.000 0.908 52 Q CB 1.285 29.998 28.738 -0.041 0.000 1.209 52 Q HN 0.508 nan 8.270 nan 0.000 0.489 53 A N 1.024 123.820 122.820 -0.041 0.000 2.016 53 A HA -0.022 4.299 4.320 0.001 0.000 0.217 53 A C 1.040 178.596 177.584 -0.047 0.000 1.162 53 A CA 1.627 53.639 52.037 -0.042 0.000 0.662 53 A CB -0.003 18.974 19.000 -0.038 0.000 0.812 53 A HN 0.767 nan 8.150 nan 0.000 0.450 54 T N -5.276 109.247 114.554 -0.051 0.000 2.831 54 T HA 0.428 4.779 4.350 0.001 0.000 0.287 54 T C 0.630 175.300 174.700 -0.051 0.000 1.070 54 T CA 0.383 62.448 62.100 -0.058 0.000 1.010 54 T CB 1.215 70.036 68.868 -0.078 0.000 1.264 54 T HN 0.289 nan 8.240 nan 0.000 0.532 55 T N -0.822 113.702 114.554 -0.050 0.000 3.086 55 T HA 0.246 4.596 4.350 0.001 0.000 0.250 55 T C 1.863 176.556 174.700 -0.012 0.000 1.074 55 T CA -0.134 61.951 62.100 -0.025 0.000 0.988 55 T CB -0.551 68.315 68.868 -0.003 0.000 0.988 55 T HN 0.493 nan 8.240 nan 0.000 0.530 56 L N 0.867 122.055 121.223 -0.058 0.000 2.131 56 L HA 0.051 4.392 4.340 0.001 0.000 0.210 56 L C -0.477 176.418 176.870 0.041 0.000 1.092 56 L CA 1.015 55.821 54.840 -0.057 0.000 0.759 56 L CB -1.463 40.481 42.059 -0.192 0.000 0.903 56 L HN 0.266 nan 8.230 nan 0.000 0.435 57 P HA -0.013 nan 4.420 nan 0.000 0.237 57 P C 0.323 177.653 177.300 0.050 0.000 1.178 57 P CA 0.424 63.545 63.100 0.034 0.000 0.766 57 P CB 0.067 31.772 31.700 0.008 0.000 0.876 58 V N 1.347 121.296 119.914 0.058 0.000 2.529 58 V HA 0.071 4.191 4.120 0.001 0.000 0.292 58 V C 1.129 177.281 176.094 0.096 0.000 1.028 58 V CA 0.365 62.707 62.300 0.070 0.000 1.074 58 V CB 0.058 31.921 31.823 0.067 0.000 0.958 58 V HN 0.229 nan 8.190 nan 0.000 0.481 59 T N 2.575 117.181 114.554 0.087 0.000 2.923 59 T HA 0.456 4.806 4.350 0.001 0.000 0.281 59 T C 0.835 175.593 174.700 0.096 0.000 0.995 59 T CA -0.677 61.473 62.100 0.083 0.000 0.985 59 T CB 1.391 70.294 68.868 0.058 0.000 1.114 59 T HN 0.278 nan 8.240 nan 0.000 0.548 60 L N 0.583 121.856 121.223 0.084 0.000 2.046 60 L HA 0.018 4.359 4.340 0.001 0.000 0.208 60 L C 2.004 178.926 176.870 0.087 0.000 1.077 60 L CA 1.937 56.829 54.840 0.086 0.000 0.747 60 L CB -1.009 41.090 42.059 0.066 0.000 0.896 60 L HN 0.707 nan 8.230 nan 0.000 0.432 61 D N -0.251 120.192 120.400 0.071 0.000 2.149 61 D HA -0.190 4.450 4.640 0.001 0.000 0.198 61 D C 1.729 178.096 176.300 0.112 0.000 0.990 61 D CA 1.409 55.452 54.000 0.071 0.000 0.839 61 D CB -0.218 40.604 40.800 0.036 0.000 0.948 61 D HN 0.416 nan 8.370 nan 0.000 0.460 62 D N 0.600 121.073 120.400 0.121 0.000 2.092 62 D HA -0.128 4.513 4.640 0.001 0.000 0.193 62 D C 2.220 178.708 176.300 0.314 0.000 0.994 62 D CA 0.470 54.592 54.000 0.203 0.000 0.828 62 D CB -0.175 40.736 40.800 0.186 0.000 0.963 62 D HN 0.185 nan 8.370 nan 0.000 0.450 63 I N 1.225 121.934 120.570 0.232 0.000 2.226 63 I HA -0.183 3.988 4.170 0.001 0.000 0.245 63 I C 2.505 178.743 176.117 0.201 0.000 1.100 63 I CA 0.688 62.126 61.300 0.230 0.000 1.374 63 I CB -1.259 36.840 38.000 0.164 0.000 1.057 63 I HN -0.115 nan 8.210 nan 0.000 0.413 64 A N 0.149 123.061 122.820 0.153 0.000 1.940 64 A HA -0.291 4.029 4.320 0.001 0.000 0.219 64 A C 2.355 180.014 177.584 0.125 0.000 1.176 64 A CA 1.661 53.767 52.037 0.116 0.000 0.631 64 A CB -1.090 17.963 19.000 0.089 0.000 0.814 64 A HN 0.494 nan 8.150 nan 0.000 0.446 65 Y N 0.210 120.513 120.300 0.005 0.000 2.114 65 Y HA -0.233 4.317 4.550 0.001 0.000 0.284 65 Y C 2.520 178.359 175.900 -0.102 0.000 1.143 65 Y CA 2.188 60.235 58.100 -0.089 0.000 1.135 65 Y CB -0.499 37.843 38.460 -0.196 0.000 0.980 65 Y HN 0.499 nan 8.280 nan 0.000 0.499 66 H N -1.253 117.837 119.070 0.034 0.000 2.423 66 H HA -0.079 4.478 4.556 0.001 0.000 0.297 66 H C 2.079 177.392 175.328 -0.024 0.000 1.075 66 H CA 1.667 57.692 56.048 -0.038 0.000 1.342 66 H CB -0.469 29.390 29.762 0.163 0.000 1.395 66 H HN 0.367 nan 8.280 nan 0.000 0.530 67 T N 0.993 115.616 114.554 0.115 0.000 2.708 67 T HA -0.117 4.234 4.350 0.001 0.000 0.266 67 T C 2.363 177.065 174.700 0.004 0.000 1.037 67 T CA 1.250 63.388 62.100 0.064 0.000 1.146 67 T CB -0.334 68.575 68.868 0.068 0.000 0.865 67 T HN 0.448 nan 8.240 nan 0.000 0.435 68 A N 0.568 123.366 122.820 -0.037 0.000 1.902 68 A HA -0.122 4.199 4.320 0.001 0.000 0.217 68 A C 2.714 180.242 177.584 -0.093 0.000 1.181 68 A CA 1.530 53.532 52.037 -0.058 0.000 0.623 68 A CB -1.310 17.656 19.000 -0.056 0.000 0.818 68 A HN 0.641 nan 8.150 nan 0.000 0.443 69 C N -1.357 117.839 119.300 -0.174 0.000 2.432 69 C HA -0.074 4.386 4.460 0.001 0.000 0.277 69 C C 2.725 177.691 174.990 -0.041 0.000 1.249 69 C CA 1.064 59.996 59.018 -0.143 0.000 1.725 69 C CB -1.310 26.306 27.740 -0.207 0.000 2.028 69 C HN 0.456 nan 8.230 nan 0.000 0.477 70 V N 1.390 121.301 119.914 -0.006 0.000 2.343 70 V HA -0.211 3.909 4.120 0.001 0.000 0.247 70 V C 2.712 178.808 176.094 0.003 0.000 1.051 70 V CA 2.218 64.527 62.300 0.015 0.000 1.036 70 V CB -1.228 30.608 31.823 0.021 0.000 0.654 70 V HN 0.608 nan 8.190 nan 0.000 0.451 71 A N -0.221 122.597 122.820 -0.004 0.000 1.972 71 A HA -0.250 4.071 4.320 0.001 0.000 0.219 71 A C 2.324 179.904 177.584 -0.007 0.000 1.169 71 A CA 1.950 53.984 52.037 -0.004 0.000 0.635 71 A CB -0.539 18.458 19.000 -0.004 0.000 0.810 71 A HN 0.475 nan 8.150 nan 0.000 0.446 72 R N -0.445 120.046 120.500 -0.014 0.000 2.189 72 R HA 0.024 4.364 4.340 0.001 0.000 0.223 72 R C 1.961 178.256 176.300 -0.008 0.000 1.092 72 R CA 1.051 57.143 56.100 -0.013 0.000 0.989 72 R CB -0.334 29.953 30.300 -0.022 0.000 0.876 72 R HN 0.450 nan 8.270 nan 0.000 0.457 73 A N 0.127 122.945 122.820 -0.004 0.000 2.168 73 A HA -0.076 4.245 4.320 0.001 0.000 0.215 73 A C 0.271 177.855 177.584 -0.000 0.000 1.152 73 A CA 0.443 52.479 52.037 -0.001 0.000 0.716 73 A CB -0.124 18.880 19.000 0.007 0.000 0.794 73 A HN 0.502 nan 8.150 nan 0.000 0.465 74 Q N -0.873 118.927 119.800 -0.000 0.000 2.453 74 Q HA -0.125 4.215 4.340 0.001 0.000 0.330 74 Q C -2.243 173.758 176.000 0.003 0.000 1.417 74 Q CA 0.356 56.160 55.803 0.000 0.000 0.902 74 Q CB -1.569 27.168 28.738 -0.002 0.000 1.154 74 Q HN 0.633 nan 8.270 nan 0.000 0.395 75 P HA 0.042 nan 4.420 nan 0.000 0.274 75 P C -0.021 177.283 177.300 0.007 0.000 1.231 75 P CA -0.049 63.056 63.100 0.008 0.000 0.790 75 P CB 0.802 32.508 31.700 0.009 0.000 0.951 76 R N 0.995 121.500 120.500 0.008 0.000 2.148 76 R HA 0.071 4.411 4.340 0.001 0.000 0.223 76 R C 1.564 177.868 176.300 0.006 0.000 1.088 76 R CA 0.996 57.100 56.100 0.007 0.000 0.985 76 R CB -0.622 29.683 30.300 0.008 0.000 0.880 76 R HN 0.620 nan 8.270 nan 0.000 0.451 77 G N 0.471 109.275 108.800 0.007 0.000 2.634 77 G HA2 0.227 4.187 3.960 0.001 0.000 0.255 77 G HA3 0.227 4.187 3.960 0.001 0.000 0.255 77 G C -0.824 174.077 174.900 0.002 0.000 1.205 77 G CA -0.623 44.480 45.100 0.005 0.000 0.884 77 G HN 0.055 nan 8.290 nan 0.000 0.549 78 L N 0.627 121.850 121.223 0.001 0.000 2.367 78 L HA 0.396 4.737 4.340 0.001 0.000 0.275 78 L C 0.098 176.967 176.870 -0.001 0.000 1.129 78 L CA -0.033 54.807 54.840 0.000 0.000 0.839 78 L CB 1.363 43.422 42.059 -0.001 0.000 1.133 78 L HN 0.158 nan 8.230 nan 0.000 0.453 79 V N 6.504 126.419 119.914 0.002 0.000 2.364 79 V HA 0.391 4.512 4.120 0.001 0.000 0.272 79 V C -0.111 175.987 176.094 0.006 0.000 1.036 79 V CA -0.483 61.818 62.300 0.002 0.000 0.880 79 V CB 1.334 33.160 31.823 0.005 0.000 0.991 79 V HN 0.550 nan 8.190 nan 0.000 0.460 80 V N 4.243 124.161 119.914 0.006 0.000 2.555 80 V HA 0.870 4.991 4.120 0.001 0.000 0.302 80 V C 0.201 176.311 176.094 0.027 0.000 1.038 80 V CA -0.506 61.802 62.300 0.013 0.000 0.887 80 V CB 1.905 33.734 31.823 0.010 0.000 0.991 80 V HN 0.944 nan 8.190 nan 0.000 0.434 81 A N 2.692 125.534 122.820 0.036 0.000 2.356 81 A HA 0.729 5.049 4.320 0.001 0.000 0.310 81 A C -0.876 176.745 177.584 0.061 0.000 1.075 81 A CA -0.657 51.415 52.037 0.058 0.000 0.746 81 A CB 1.005 20.042 19.000 0.062 0.000 1.221 81 A HN 0.739 nan 8.150 nan 0.000 0.443 82 D N 1.444 121.897 120.400 0.088 0.000 2.389 82 D HA 0.326 4.966 4.640 0.001 0.000 0.247 82 D C -0.044 176.311 176.300 0.091 0.000 1.128 82 D CA 0.488 54.544 54.000 0.092 0.000 0.884 82 D CB 0.789 41.667 40.800 0.130 0.000 1.194 82 D HN 0.421 nan 8.370 nan 0.000 0.441 83 L N 4.736 125.995 121.223 0.061 0.000 2.313 83 L HA 0.278 4.618 4.340 0.001 0.000 0.282 83 L C -1.883 175.144 176.870 0.262 0.000 1.092 83 L CA -1.673 53.239 54.840 0.120 0.000 0.831 83 L CB 0.740 42.824 42.059 0.040 0.000 1.159 83 L HN 0.145 nan 8.230 nan 0.000 0.442 84 P HA 0.027 nan 4.420 nan 0.000 0.274 84 P C -0.468 177.015 177.300 0.305 0.000 1.246 84 P CA -0.511 62.745 63.100 0.259 0.000 0.795 84 P CB 0.501 32.313 31.700 0.187 0.000 1.006 85 F N 0.746 120.769 119.950 0.122 0.000 2.602 85 F HA 0.302 4.829 4.527 0.001 0.000 0.367 85 F C 1.419 177.188 175.800 -0.052 0.000 1.126 85 F CA 1.629 59.634 58.000 0.008 0.000 1.321 85 F CB -0.228 38.772 39.000 -0.000 0.000 1.094 85 F HN 0.708 nan 8.300 nan 0.000 0.594 86 G N 2.969 111.140 108.800 -1.049 0.000 2.179 86 G HA2 -0.347 3.613 3.960 0.001 0.000 0.260 86 G HA3 -0.347 3.613 3.960 0.001 0.000 0.260 86 G C 0.693 175.365 174.900 -0.382 0.000 0.977 86 G CA 0.674 45.267 45.100 -0.844 0.000 0.641 86 G HN 1.412 nan 8.290 nan 0.000 0.533 87 T N -2.227 112.203 114.554 -0.206 0.000 3.105 87 T HA 0.480 4.831 4.350 0.001 0.000 0.253 87 T C 0.795 175.588 174.700 0.155 0.000 1.047 87 T CA 0.959 63.068 62.100 0.015 0.000 0.944 87 T CB -0.141 68.796 68.868 0.116 0.000 1.016 87 T HN 1.319 nan 8.240 nan 0.000 0.544 88 Y N -1.701 118.597 120.300 -0.005 0.000 2.685 88 Y HA 0.758 5.308 4.550 0.001 0.000 0.284 88 Y C 1.230 177.187 175.900 0.094 0.000 0.944 88 Y CA -1.841 56.284 58.100 0.042 0.000 1.107 88 Y CB 0.013 38.506 38.460 0.056 0.000 1.188 88 Y HN -0.050 nan 8.280 nan 0.000 0.635 89 G N 0.872 109.657 108.800 -0.026 0.000 2.448 89 G HA2 0.139 4.100 3.960 0.001 0.000 0.218 89 G HA3 0.139 4.100 3.960 0.001 0.000 0.218 89 G C 0.530 175.467 174.900 0.061 0.000 1.135 89 G CA 1.144 46.223 45.100 -0.034 0.000 0.784 89 G HN 0.541 nan 8.290 nan 0.000 0.543 90 T N -4.104 110.477 114.554 0.045 0.000 2.906 90 T HA 0.567 4.918 4.350 0.001 0.000 0.295 90 T C -2.349 172.317 174.700 -0.056 0.000 1.075 90 T CA -1.613 60.489 62.100 0.004 0.000 1.005 90 T CB 2.678 71.521 68.868 -0.042 0.000 1.136 90 T HN -0.210 nan 8.240 nan 0.000 0.498 91 P HA -0.008 nan 4.420 nan 0.000 0.215 91 P C 1.703 178.666 177.300 -0.563 0.000 1.153 91 P CA 1.587 64.376 63.100 -0.517 0.000 0.853 91 P CB -0.265 30.827 31.700 -1.013 0.000 0.788 92 A N -0.139 122.397 122.820 -0.473 0.000 1.933 92 A HA -0.226 4.095 4.320 0.001 0.000 0.218 92 A C 2.056 179.699 177.584 0.099 0.000 1.175 92 A CA 1.974 53.977 52.037 -0.056 0.000 0.628 92 A CB -1.358 17.649 19.000 0.012 0.000 0.814 92 A HN 0.111 nan 8.150 nan 0.000 0.444 93 D N 0.046 120.469 120.400 0.037 0.000 2.117 93 D HA -0.059 4.581 4.640 0.001 0.000 0.198 93 D C 2.311 178.679 176.300 0.114 0.000 0.982 93 D CA 1.409 55.450 54.000 0.068 0.000 0.828 93 D CB -0.384 40.438 40.800 0.036 0.000 0.967 93 D HN 0.416 nan 8.370 nan 0.000 0.464 94 A N 0.934 123.836 122.820 0.136 0.000 1.892 94 A HA -0.229 4.092 4.320 0.001 0.000 0.218 94 A C 2.091 179.799 177.584 0.207 0.000 1.188 94 A CA 1.246 53.392 52.037 0.183 0.000 0.631 94 A CB -1.028 18.072 19.000 0.168 0.000 0.822 94 A HN 0.238 nan 8.150 nan 0.000 0.447 95 F N 0.857 120.885 119.950 0.131 0.000 2.102 95 F HA -0.032 4.495 4.527 0.001 0.000 0.298 95 F C 2.550 178.420 175.800 0.117 0.000 1.105 95 F CA 0.990 59.097 58.000 0.179 0.000 1.239 95 F CB -0.661 38.547 39.000 0.347 0.000 0.991 95 F HN 0.250 nan 8.300 nan 0.000 0.474 96 A N -0.620 122.213 122.820 0.022 0.000 1.902 96 A HA -0.166 4.154 4.320 0.001 0.000 0.217 96 A C 2.386 179.920 177.584 -0.084 0.000 1.181 96 A CA 2.088 54.075 52.037 -0.082 0.000 0.623 96 A CB -1.255 17.759 19.000 0.023 0.000 0.818 96 A HN 0.426 nan 8.150 nan 0.000 0.443 97 S N -0.074 115.622 115.700 -0.007 0.000 2.368 97 S HA -0.025 4.446 4.470 0.001 0.000 0.225 97 S C 2.324 176.915 174.600 -0.015 0.000 1.030 97 S CA 1.160 59.368 58.200 0.013 0.000 0.999 97 S CB -0.506 62.738 63.200 0.074 0.000 0.844 97 S HN 0.805 nan 8.310 nan 0.000 0.459 98 A N 1.186 123.990 122.820 -0.027 0.000 1.902 98 A HA -0.056 4.264 4.320 0.001 0.000 0.217 98 A C 2.346 179.867 177.584 -0.106 0.000 1.181 98 A CA 1.502 53.516 52.037 -0.038 0.000 0.623 98 A CB -0.939 18.070 19.000 0.015 0.000 0.818 98 A HN 0.335 nan 8.150 nan 0.000 0.443 99 V N 0.301 120.068 119.914 -0.245 0.000 2.295 99 V HA -0.300 3.820 4.120 0.001 0.000 0.246 99 V C 2.559 178.574 176.094 -0.132 0.000 1.049 99 V CA 2.483 64.619 62.300 -0.273 0.000 1.024 99 V CB -0.676 30.868 31.823 -0.465 0.000 0.648 99 V HN 0.754 nan 8.190 nan 0.000 0.447 100 K N -0.061 120.280 120.400 -0.098 0.000 2.044 100 K HA -0.212 4.109 4.320 0.001 0.000 0.210 100 K C 2.052 178.642 176.600 -0.016 0.000 1.049 100 K CA 1.891 58.153 56.287 -0.042 0.000 0.927 100 K CB -0.265 32.223 32.500 -0.020 0.000 0.713 100 K HN 0.420 nan 8.250 nan 0.000 0.443 101 L N 0.047 121.264 121.223 -0.010 0.000 2.109 101 L HA -0.096 4.245 4.340 0.001 0.000 0.207 101 L C 2.580 179.452 176.870 0.003 0.000 1.086 101 L CA 0.951 55.798 54.840 0.013 0.000 0.760 101 L CB -0.271 41.804 42.059 0.026 0.000 0.910 101 L HN 0.296 nan 8.230 nan 0.000 0.437 102 M N -0.987 118.604 119.600 -0.014 0.000 2.254 102 M HA -0.114 4.366 4.480 0.001 0.000 0.265 102 M C 2.367 178.661 176.300 -0.010 0.000 1.066 102 M CA 1.348 56.642 55.300 -0.010 0.000 1.123 102 M CB -0.283 32.309 32.600 -0.014 0.000 1.388 102 M HN 0.124 nan 8.290 nan 0.000 0.425 103 R N 0.385 120.873 120.500 -0.019 0.000 2.105 103 R HA -0.089 4.252 4.340 0.001 0.000 0.239 103 R C 2.130 178.429 176.300 -0.001 0.000 1.135 103 R CA 1.601 57.694 56.100 -0.012 0.000 0.967 103 R CB -0.540 29.750 30.300 -0.017 0.000 0.861 103 R HN 0.355 nan 8.270 nan 0.000 0.442 104 A N -0.226 122.597 122.820 0.005 0.000 2.209 104 A HA 0.116 4.437 4.320 0.001 0.000 0.212 104 A C 1.398 178.986 177.584 0.008 0.000 1.158 104 A CA 1.214 53.257 52.037 0.011 0.000 0.742 104 A CB 0.008 19.022 19.000 0.023 0.000 0.790 104 A HN 0.515 nan 8.150 nan 0.000 0.472 105 G N -2.817 105.987 108.800 0.006 0.000 2.205 105 G HA2 0.217 4.178 3.960 0.001 0.000 0.180 105 G HA3 0.217 4.178 3.960 0.001 0.000 0.180 105 G C 0.313 175.218 174.900 0.009 0.000 1.004 105 G CA 0.022 45.125 45.100 0.006 0.000 0.670 105 G HN 1.401 nan 8.290 nan 0.000 0.496 106 A N -0.060 122.767 122.820 0.013 0.000 2.371 106 A HA 0.701 5.021 4.320 0.001 0.000 0.257 106 A C 1.014 178.605 177.584 0.011 0.000 1.089 106 A CA 0.788 52.834 52.037 0.015 0.000 0.794 106 A CB 0.437 19.450 19.000 0.021 0.000 1.029 106 A HN 0.418 nan 8.150 nan 0.000 0.488 107 Q N 0.199 120.006 119.800 0.011 0.000 2.317 107 Q HA 0.341 4.682 4.340 0.001 0.000 0.220 107 Q C 0.011 176.018 176.000 0.011 0.000 0.873 107 Q CA 0.312 56.120 55.803 0.009 0.000 0.936 107 Q CB 0.608 29.350 28.738 0.007 0.000 1.105 107 Q HN 0.805 nan 8.270 nan 0.000 0.520 108 M N 0.719 120.326 119.600 0.011 0.000 2.534 108 M HA 0.384 4.865 4.480 0.001 0.000 0.280 108 M C -1.885 174.422 176.300 0.011 0.000 1.217 108 M CA -0.934 54.372 55.300 0.010 0.000 0.893 108 M CB 2.237 34.840 32.600 0.006 0.000 1.730 108 M HN -0.094 nan 8.290 nan 0.000 0.483 109 V N 0.743 120.661 119.914 0.007 0.000 2.715 109 V HA 0.741 4.861 4.120 0.001 0.000 0.310 109 V C -1.187 174.897 176.094 -0.016 0.000 1.054 109 V CA -0.681 61.619 62.300 0.000 0.000 0.928 109 V CB 1.815 33.635 31.823 -0.004 0.000 1.007 109 V HN 0.985 nan 8.190 nan 0.000 0.437 110 K N 3.147 123.539 120.400 -0.014 0.000 2.244 110 K HA 0.767 5.087 4.320 0.001 0.000 0.260 110 K C -1.810 174.737 176.600 -0.088 0.000 0.951 110 K CA -0.707 55.571 56.287 -0.015 0.000 0.826 110 K CB 1.561 34.093 32.500 0.053 0.000 1.108 110 K HN 0.733 nan 8.250 nan 0.000 0.433 111 L N 3.222 124.349 121.223 -0.162 0.000 2.356 111 L HA 0.380 4.721 4.340 0.001 0.000 0.277 111 L C -0.387 176.379 176.870 -0.172 0.000 0.996 111 L CA -0.378 54.221 54.840 -0.402 0.000 0.822 111 L CB 1.793 43.477 42.059 -0.626 0.000 1.256 111 L HN 0.672 nan 8.230 nan 0.000 0.413 112 E N 1.803 121.978 120.200 -0.043 0.000 2.227 112 E HA 0.688 5.038 4.350 0.001 0.000 0.282 112 E C -0.244 176.468 176.600 0.188 0.000 1.015 112 E CA -0.227 56.210 56.400 0.060 0.000 0.823 112 E CB 1.160 30.819 29.700 -0.068 0.000 1.081 112 E HN 0.796 nan 8.360 nan 0.000 0.396 113 G N 1.741 110.622 108.800 0.135 0.000 2.350 113 G HA2 0.298 4.258 3.960 0.001 0.000 0.305 113 G HA3 0.298 4.258 3.960 0.001 0.000 0.305 113 G C -0.311 174.620 174.900 0.051 0.000 1.479 113 G CA -0.473 44.749 45.100 0.203 0.000 0.949 113 G HN 0.699 nan 8.290 nan 0.000 0.651 114 G N -0.936 107.947 108.800 0.138 0.000 2.829 114 G HA2 0.507 4.468 3.960 0.001 0.000 0.173 114 G HA3 0.507 4.468 3.960 0.001 0.000 0.173 114 G C 0.877 175.769 174.900 -0.014 0.000 1.476 114 G CA 0.666 45.818 45.100 0.087 0.000 1.072 114 G HN 0.724 nan 8.290 nan 0.000 0.577 115 E N 0.148 120.396 120.200 0.079 0.000 2.171 115 E HA -0.166 4.184 4.350 0.001 0.000 0.197 115 E C 2.071 178.700 176.600 0.049 0.000 0.997 115 E CA 1.559 57.990 56.400 0.053 0.000 0.810 115 E CB -0.207 29.553 29.700 0.100 0.000 0.738 115 E HN 0.711 nan 8.360 nan 0.000 0.467 116 W N 0.794 122.121 121.300 0.046 0.000 2.468 116 W HA -0.098 4.562 4.660 0.001 0.000 0.262 116 W C 1.093 177.643 176.519 0.051 0.000 1.241 116 W CA 0.420 57.791 57.345 0.043 0.000 1.232 116 W CB -0.570 28.915 29.460 0.042 0.000 1.124 116 W HN 0.032 nan 8.180 nan 0.000 0.597 117 L N 1.512 122.257 121.223 -0.796 0.000 2.610 117 L HA 0.027 4.368 4.340 0.001 0.000 0.232 117 L C 2.844 179.508 176.870 -0.345 0.000 1.149 117 L CA 0.567 54.882 54.840 -0.874 0.000 0.872 117 L CB -0.642 40.901 42.059 -0.860 0.000 0.992 117 L HN -0.009 nan 8.230 nan 0.000 0.447 118 A N -0.040 122.673 122.820 -0.179 0.000 1.902 118 A HA -0.254 4.067 4.320 0.001 0.000 0.217 118 A C 2.269 179.828 177.584 -0.041 0.000 1.181 118 A CA 1.745 53.732 52.037 -0.084 0.000 0.623 118 A CB -0.365 18.616 19.000 -0.031 0.000 0.818 118 A HN 0.438 nan 8.150 nan 0.000 0.443 119 E N -0.722 119.470 120.200 -0.013 0.000 2.110 119 E HA -0.157 4.193 4.350 0.001 0.000 0.193 119 E C 1.972 178.597 176.600 0.041 0.000 0.988 119 E CA 1.653 58.072 56.400 0.031 0.000 0.804 119 E CB -0.124 29.605 29.700 0.048 0.000 0.745 119 E HN 0.586 nan 8.360 nan 0.000 0.458 120 T N 0.619 115.161 114.554 -0.020 0.000 2.737 120 T HA -0.117 4.234 4.350 0.001 0.000 0.265 120 T C 2.013 176.736 174.700 0.039 0.000 1.038 120 T CA 1.303 63.395 62.100 -0.014 0.000 1.144 120 T CB -0.236 68.582 68.868 -0.083 0.000 0.866 120 T HN 0.017 nan 8.240 nan 0.000 0.434 121 V N 1.667 121.562 119.914 -0.031 0.000 2.287 121 V HA -0.215 3.905 4.120 0.001 0.000 0.248 121 V C 2.643 178.756 176.094 0.031 0.000 1.053 121 V CA 1.891 64.181 62.300 -0.017 0.000 1.027 121 V CB -0.634 31.153 31.823 -0.060 0.000 0.646 121 V HN 0.379 nan 8.190 nan 0.000 0.447 122 R N -0.855 119.668 120.500 0.038 0.000 2.081 122 R HA -0.208 4.132 4.340 0.001 0.000 0.235 122 R C 2.299 178.638 176.300 0.065 0.000 1.131 122 R CA 2.071 58.195 56.100 0.040 0.000 0.960 122 R CB -0.424 29.899 30.300 0.038 0.000 0.856 122 R HN 0.485 nan 8.270 nan 0.000 0.436 123 F N 1.253 121.174 119.950 -0.049 0.000 2.095 123 F HA -0.204 4.324 4.527 0.001 0.000 0.298 123 F C 1.942 177.683 175.800 -0.098 0.000 1.104 123 F CA 1.592 59.548 58.000 -0.074 0.000 1.232 123 F CB -0.154 38.817 39.000 -0.049 0.000 0.987 123 F HN -0.014 nan 8.300 nan 0.000 0.475 124 L N -0.930 120.418 121.223 0.208 0.000 2.005 124 L HA -0.211 4.129 4.340 0.001 0.000 0.207 124 L C 2.376 179.268 176.870 0.037 0.000 1.072 124 L CA 1.051 55.988 54.840 0.161 0.000 0.744 124 L CB -0.973 41.202 42.059 0.192 0.000 0.895 124 L HN -0.013 nan 8.230 nan 0.000 0.433 125 V N 0.031 119.955 119.914 0.016 0.000 2.332 125 V HA -0.318 3.803 4.120 0.001 0.000 0.248 125 V C 2.476 178.540 176.094 -0.049 0.000 1.055 125 V CA 1.997 64.292 62.300 -0.007 0.000 1.038 125 V CB -0.490 31.328 31.823 -0.009 0.000 0.651 125 V HN 0.493 nan 8.190 nan 0.000 0.450 126 E N 0.144 120.286 120.200 -0.097 0.000 2.130 126 E HA -0.243 4.107 4.350 0.001 0.000 0.196 126 E C 1.983 178.467 176.600 -0.193 0.000 0.998 126 E CA 1.289 57.598 56.400 -0.151 0.000 0.806 126 E CB -0.004 29.568 29.700 -0.214 0.000 0.738 126 E HN 0.524 nan 8.360 nan 0.000 0.459 127 R N -0.967 119.381 120.500 -0.253 0.000 2.449 127 R HA 0.275 4.615 4.340 0.001 0.000 0.262 127 R C 0.342 176.634 176.300 -0.014 0.000 1.006 127 R CA 0.490 56.437 56.100 -0.256 0.000 1.104 127 R CB 0.688 30.561 30.300 -0.712 0.000 1.206 127 R HN 0.194 nan 8.270 nan 0.000 0.538 128 A N -0.420 122.397 122.820 -0.004 0.000 3.031 128 A HA -0.142 4.179 4.320 0.001 0.000 0.244 128 A C 0.144 177.774 177.584 0.076 0.000 1.341 128 A CA 0.529 52.586 52.037 0.034 0.000 0.943 128 A CB -1.938 17.082 19.000 0.034 0.000 1.122 128 A HN 0.109 nan 8.150 nan 0.000 0.760 129 V N 1.742 121.720 119.914 0.107 0.000 2.348 129 V HA 0.417 4.538 4.120 0.001 0.000 0.270 129 V C -1.983 174.147 176.094 0.059 0.000 1.037 129 V CA -1.223 61.143 62.300 0.109 0.000 0.872 129 V CB 1.144 33.079 31.823 0.188 0.000 1.002 129 V HN 0.374 nan 8.190 nan 0.000 0.464 130 P HA 0.215 nan 4.420 nan 0.000 0.271 130 P C -0.731 176.577 177.300 0.013 0.000 1.216 130 P CA -0.026 63.085 63.100 0.018 0.000 0.771 130 P CB 0.820 32.527 31.700 0.012 0.000 0.864 131 V N 3.518 123.433 119.914 0.002 0.000 2.448 131 V HA 0.267 4.387 4.120 0.001 0.000 0.295 131 V C 0.077 176.160 176.094 -0.018 0.000 1.025 131 V CA -0.540 61.753 62.300 -0.012 0.000 0.859 131 V CB 1.854 33.664 31.823 -0.021 0.000 0.988 131 V HN 0.705 nan 8.190 nan 0.000 0.431 132 C N 5.687 124.975 119.300 -0.019 0.000 2.295 132 C HA 0.843 5.304 4.460 0.001 0.000 0.331 132 C C 0.817 175.797 174.990 -0.017 0.000 1.280 132 C CA -0.331 58.677 59.018 -0.016 0.000 1.746 132 C CB -0.301 27.434 27.740 -0.008 0.000 2.328 132 C HN 1.064 nan 8.230 nan 0.000 0.521 133 A N 4.385 127.196 122.820 -0.014 0.000 2.264 133 A HA 0.659 4.980 4.320 0.001 0.000 0.304 133 A C -0.697 176.926 177.584 0.066 0.000 1.100 133 A CA -0.203 51.834 52.037 -0.000 0.000 0.839 133 A CB 0.357 19.346 19.000 -0.018 0.000 1.121 133 A HN 1.061 nan 8.150 nan 0.000 0.496 134 H N -0.709 118.350 119.070 -0.018 0.000 3.277 134 H HA 0.493 5.049 4.556 0.001 0.000 0.329 134 H C -1.166 174.184 175.328 0.037 0.000 1.034 134 H CA -0.616 55.442 56.048 0.016 0.000 1.530 134 H CB 1.214 30.995 29.762 0.032 0.000 1.837 134 H HN 0.752 nan 8.280 nan 0.000 0.493 135 V N 2.322 122.402 119.914 0.277 0.000 3.074 135 V HA 1.043 5.164 4.120 0.001 0.000 0.314 135 V C -0.091 176.125 176.094 0.202 0.000 1.117 135 V CA 0.001 62.419 62.300 0.198 0.000 1.014 135 V CB 1.695 33.580 31.823 0.103 0.000 1.057 135 V HN 0.827 nan 8.190 nan 0.000 0.438 136 G N 0.414 109.310 108.800 0.159 0.000 2.606 136 G HA2 0.608 4.569 3.960 0.001 0.000 0.300 136 G HA3 0.608 4.569 3.960 0.001 0.000 0.300 136 G C -1.938 173.035 174.900 0.120 0.000 1.360 136 G CA -0.707 44.478 45.100 0.142 0.000 0.783 136 G HN 0.938 nan 8.290 nan 0.000 0.484 159 A N -0.289 122.542 122.820 0.018 0.000 1.970 159 A HA 0.081 4.402 4.320 0.001 0.000 0.216 159 A C 1.932 179.530 177.584 0.024 0.000 1.170 159 A CA 2.120 54.167 52.037 0.017 0.000 0.645 159 A CB -0.297 18.713 19.000 0.016 0.000 0.816 159 A HN 0.448 nan 8.150 nan 0.000 0.447 160 Q N -0.386 119.434 119.800 0.032 0.000 2.119 160 Q HA -0.096 4.245 4.340 0.001 0.000 0.201 160 Q C 1.838 177.865 176.000 0.045 0.000 0.972 160 Q CA 1.601 57.429 55.803 0.042 0.000 0.847 160 Q CB -0.531 28.237 28.738 0.051 0.000 0.903 160 Q HN 0.510 nan 8.270 nan 0.000 0.433 161 L N -0.424 120.824 121.223 0.041 0.000 2.046 161 L HA -0.079 4.262 4.340 0.001 0.000 0.208 161 L C 2.049 178.935 176.870 0.027 0.000 1.077 161 L CA 1.495 56.359 54.840 0.040 0.000 0.747 161 L CB -0.727 41.352 42.059 0.034 0.000 0.896 161 L HN 0.383 nan 8.230 nan 0.000 0.432 162 L N -0.553 120.680 121.223 0.017 0.000 2.093 162 L HA -0.170 4.171 4.340 0.001 0.000 0.208 162 L C 2.749 179.627 176.870 0.014 0.000 1.085 162 L CA 1.592 56.438 54.840 0.010 0.000 0.755 162 L CB -0.468 41.594 42.059 0.004 0.000 0.904 162 L HN 0.241 nan 8.230 nan 0.000 0.435 163 R N -0.651 119.862 120.500 0.021 0.000 2.081 163 R HA -0.164 4.177 4.340 0.001 0.000 0.235 163 R C 1.916 178.231 176.300 0.026 0.000 1.131 163 R CA 1.704 57.818 56.100 0.024 0.000 0.960 163 R CB -0.197 30.121 30.300 0.031 0.000 0.856 163 R HN 0.401 nan 8.270 nan 0.000 0.436 164 D N 0.049 120.469 120.400 0.034 0.000 2.078 164 D HA -0.157 4.484 4.640 0.001 0.000 0.193 164 D C 1.748 178.056 176.300 0.015 0.000 0.990 164 D CA 1.711 55.731 54.000 0.034 0.000 0.827 164 D CB -0.422 40.410 40.800 0.054 0.000 0.975 164 D HN 0.325 nan 8.370 nan 0.000 0.451 165 A N 0.635 123.464 122.820 0.015 0.000 1.908 165 A HA -0.220 4.100 4.320 0.001 0.000 0.218 165 A C 2.242 179.824 177.584 -0.003 0.000 1.181 165 A CA 1.936 53.975 52.037 0.004 0.000 0.627 165 A CB -0.497 18.504 19.000 0.002 0.000 0.818 165 A HN 0.087 nan 8.150 nan 0.000 0.445 166 R N -0.688 119.812 120.500 0.000 0.000 2.090 166 R HA 0.061 4.401 4.340 0.001 0.000 0.228 166 R C 2.301 178.599 176.300 -0.004 0.000 1.110 166 R CA 1.322 57.421 56.100 -0.002 0.000 0.973 166 R CB -0.430 29.870 30.300 0.001 0.000 0.869 166 R HN 0.472 nan 8.270 nan 0.000 0.440 167 A N 0.072 122.891 122.820 -0.002 0.000 1.898 167 A HA -0.119 4.202 4.320 0.001 0.000 0.216 167 A C 2.177 179.749 177.584 -0.021 0.000 1.181 167 A CA 1.662 53.696 52.037 -0.006 0.000 0.620 167 A CB -0.787 18.213 19.000 0.001 0.000 0.819 167 A HN 0.275 nan 8.150 nan 0.000 0.442 168 V N -1.630 118.267 119.914 -0.029 0.000 2.453 168 V HA -0.194 3.927 4.120 0.001 0.000 0.247 168 V C 2.118 178.194 176.094 -0.030 0.000 1.048 168 V CA 2.354 64.628 62.300 -0.044 0.000 1.049 168 V CB -0.891 30.899 31.823 -0.055 0.000 0.672 168 V HN 0.676 nan 8.190 nan 0.000 0.457 169 E N 1.081 121.268 120.200 -0.021 0.000 2.051 169 E HA -0.311 4.040 4.350 0.001 0.000 0.192 169 E C 2.317 178.908 176.600 -0.015 0.000 0.991 169 E CA 1.643 58.032 56.400 -0.017 0.000 0.799 169 E CB -0.373 29.318 29.700 -0.014 0.000 0.748 169 E HN 0.844 nan 8.360 nan 0.000 0.449 170 E N 0.553 120.745 120.200 -0.013 0.000 2.118 170 E HA -0.217 4.134 4.350 0.001 0.000 0.195 170 E C 1.772 178.366 176.600 -0.010 0.000 0.992 170 E CA 1.345 57.739 56.400 -0.009 0.000 0.804 170 E CB -0.200 29.496 29.700 -0.006 0.000 0.741 170 E HN 0.301 nan 8.360 nan 0.000 0.458 171 A N 0.163 122.975 122.820 -0.014 0.000 2.168 171 A HA 0.192 4.512 4.320 0.001 0.000 0.215 171 A C 1.836 179.412 177.584 -0.014 0.000 1.152 171 A CA 1.281 53.310 52.037 -0.013 0.000 0.716 171 A CB -0.223 18.764 19.000 -0.021 0.000 0.794 171 A HN 0.596 nan 8.150 nan 0.000 0.465 172 G N -2.682 106.108 108.800 -0.016 0.000 2.198 172 G HA2 0.239 4.199 3.960 0.001 0.000 0.156 172 G HA3 0.239 4.199 3.960 0.001 0.000 0.156 172 G C 0.321 175.212 174.900 -0.016 0.000 1.012 172 G CA -0.024 45.067 45.100 -0.015 0.000 0.692 172 G HN 1.402 nan 8.290 nan 0.000 0.492 173 A N 0.087 122.894 122.820 -0.021 0.000 2.546 173 A HA 0.550 4.871 4.320 0.001 0.000 0.243 173 A C 1.034 178.607 177.584 -0.018 0.000 1.063 173 A CA 1.227 53.251 52.037 -0.022 0.000 0.757 173 A CB 0.232 19.214 19.000 -0.029 0.000 0.991 173 A HN 0.503 nan 8.150 nan 0.000 0.503 174 Q N 0.162 119.953 119.800 -0.015 0.000 2.247 174 Q HA 0.381 4.721 4.340 0.001 0.000 0.211 174 Q C -0.701 175.290 176.000 -0.015 0.000 0.861 174 Q CA 0.020 55.815 55.803 -0.014 0.000 0.949 174 Q CB 0.572 29.304 28.738 -0.010 0.000 1.115 174 Q HN 0.641 nan 8.270 nan 0.000 0.507 175 L N -0.025 121.187 121.223 -0.018 0.000 2.518 175 L HA 0.607 4.948 4.340 0.001 0.000 0.257 175 L C -2.069 174.786 176.870 -0.025 0.000 0.980 175 L CA -0.832 53.996 54.840 -0.021 0.000 0.837 175 L CB 2.395 44.443 42.059 -0.018 0.000 1.410 175 L HN -0.001 nan 8.230 nan 0.000 0.410 176 I N 2.894 123.444 120.570 -0.032 0.000 2.610 176 I HA 0.527 4.698 4.170 0.001 0.000 0.289 176 I C -1.519 174.559 176.117 -0.066 0.000 1.163 176 I CA -0.638 60.639 61.300 -0.037 0.000 1.044 176 I CB 2.093 40.078 38.000 -0.025 0.000 1.251 176 I HN 0.350 nan 8.210 nan 0.000 0.424 177 V N 7.738 127.585 119.914 -0.113 0.000 2.407 177 V HA 0.374 4.494 4.120 0.001 0.000 0.278 177 V C 0.032 176.013 176.094 -0.188 0.000 1.037 177 V CA -0.439 61.730 62.300 -0.219 0.000 0.900 177 V CB 1.392 32.940 31.823 -0.458 0.000 0.983 177 V HN 0.462 nan 8.190 nan 0.000 0.459 178 L N 5.158 126.303 121.223 -0.129 0.000 2.265 178 L HA 0.609 4.950 4.340 0.001 0.000 0.289 178 L C 0.033 176.859 176.870 -0.073 0.000 1.033 178 L CA -0.197 54.601 54.840 -0.070 0.000 0.814 178 L CB 1.268 43.291 42.059 -0.059 0.000 1.203 178 L HN 0.678 nan 8.230 nan 0.000 0.423 179 E N 3.530 123.733 120.200 0.004 0.000 2.187 179 E HA 0.545 4.896 4.350 0.001 0.000 0.268 179 E C -0.089 176.552 176.600 0.067 0.000 0.896 179 E CA -0.519 55.905 56.400 0.040 0.000 0.766 179 E CB 1.737 31.561 29.700 0.205 0.000 1.142 179 E HN 0.730 nan 8.360 nan 0.000 0.408 180 A N 2.420 125.223 122.820 -0.029 0.000 2.416 180 A HA -0.122 4.199 4.320 0.001 0.000 0.293 180 A C -0.891 176.882 177.584 0.316 0.000 1.452 180 A CA 0.795 52.922 52.037 0.150 0.000 0.738 180 A CB -1.833 17.344 19.000 0.295 0.000 1.123 180 A HN 0.320 nan 8.150 nan 0.000 0.389 181 V N 2.227 122.223 119.914 0.136 0.000 2.638 181 V HA 0.537 4.658 4.120 0.001 0.000 0.306 181 V C -2.153 173.664 176.094 -0.462 0.000 1.052 181 V CA -1.637 60.631 62.300 -0.054 0.000 0.885 181 V CB 2.208 33.994 31.823 -0.061 0.000 0.999 181 V HN 0.463 nan 8.190 nan 0.000 0.424 182 P HA 0.045 nan 4.420 nan 0.000 0.264 182 P C 1.002 178.044 177.300 -0.429 0.000 1.179 182 P CA 0.394 62.994 63.100 -0.833 0.000 0.763 182 P CB 0.439 31.840 31.700 -0.498 0.000 0.806 183 T N 2.100 116.442 114.554 -0.354 0.000 2.746 183 T HA -0.121 4.229 4.350 0.001 0.000 0.267 183 T C 1.726 176.334 174.700 -0.154 0.000 1.039 183 T CA 1.369 63.342 62.100 -0.212 0.000 1.142 183 T CB -0.569 68.205 68.868 -0.157 0.000 0.866 183 T HN 0.319 nan 8.240 nan 0.000 0.444 184 L N 0.595 121.732 121.223 -0.143 0.000 2.093 184 L HA -0.052 4.288 4.340 0.001 0.000 0.208 184 L C 2.626 179.440 176.870 -0.094 0.000 1.085 184 L CA 0.686 55.466 54.840 -0.100 0.000 0.755 184 L CB -0.627 41.382 42.059 -0.084 0.000 0.904 184 L HN 0.148 nan 8.230 nan 0.000 0.435 185 V N 0.044 119.888 119.914 -0.117 0.000 2.307 185 V HA -0.252 3.869 4.120 0.001 0.000 0.245 185 V C 2.801 178.845 176.094 -0.083 0.000 1.045 185 V CA 1.694 63.938 62.300 -0.092 0.000 1.024 185 V CB -0.912 30.851 31.823 -0.101 0.000 0.651 185 V HN 0.457 nan 8.190 nan 0.000 0.449 186 A N 0.373 123.128 122.820 -0.108 0.000 1.903 186 A HA -0.263 4.058 4.320 0.001 0.000 0.219 186 A C 2.456 179.996 177.584 -0.073 0.000 1.191 186 A CA 2.667 54.648 52.037 -0.092 0.000 0.638 186 A CB -1.040 17.890 19.000 -0.116 0.000 0.823 186 A HN 0.618 nan 8.150 nan 0.000 0.451 187 A N -0.761 122.014 122.820 -0.076 0.000 1.908 187 A HA -0.207 4.114 4.320 0.001 0.000 0.218 187 A C 1.991 179.546 177.584 -0.047 0.000 1.181 187 A CA 2.332 54.333 52.037 -0.060 0.000 0.627 187 A CB -0.513 18.452 19.000 -0.060 0.000 0.818 187 A HN 0.545 nan 8.150 nan 0.000 0.445 188 E N -0.273 119.899 120.200 -0.046 0.000 2.106 188 E HA -0.087 4.264 4.350 0.001 0.000 0.192 188 E C 1.867 178.448 176.600 -0.031 0.000 0.984 188 E CA 1.295 57.674 56.400 -0.036 0.000 0.806 188 E CB -0.347 29.332 29.700 -0.034 0.000 0.750 188 E HN 0.270 nan 8.360 nan 0.000 0.458 189 V N 0.105 119.999 119.914 -0.034 0.000 2.343 189 V HA -0.255 3.865 4.120 0.001 0.000 0.247 189 V C 2.241 178.319 176.094 -0.028 0.000 1.051 189 V CA 2.168 64.452 62.300 -0.027 0.000 1.036 189 V CB -0.819 30.988 31.823 -0.028 0.000 0.654 189 V HN 0.330 nan 8.190 nan 0.000 0.451 190 T N -0.510 114.024 114.554 -0.034 0.000 2.788 190 T HA -0.223 4.127 4.350 0.001 0.000 0.268 190 T C 2.052 176.735 174.700 -0.027 0.000 1.044 190 T CA 1.723 63.804 62.100 -0.033 0.000 1.139 190 T CB -0.237 68.608 68.868 -0.038 0.000 0.867 190 T HN 0.396 nan 8.240 nan 0.000 0.454 191 R N 0.727 121.211 120.500 -0.027 0.000 2.090 191 R HA -0.056 4.285 4.340 0.001 0.000 0.228 191 R C 2.118 178.407 176.300 -0.019 0.000 1.110 191 R CA 1.033 57.120 56.100 -0.023 0.000 0.973 191 R CB 0.038 30.324 30.300 -0.023 0.000 0.869 191 R HN 0.225 nan 8.270 nan 0.000 0.440 192 E N 0.408 120.597 120.200 -0.018 0.000 2.152 192 E HA -0.075 4.275 4.350 0.001 0.000 0.192 192 E C 0.174 176.766 176.600 -0.014 0.000 0.983 192 E CA 0.449 56.840 56.400 -0.015 0.000 0.818 192 E CB -0.033 29.660 29.700 -0.013 0.000 0.758 192 E HN 0.132 nan 8.360 nan 0.000 0.467 193 L N 0.434 121.647 121.223 -0.016 0.000 2.375 193 L HA 0.075 4.415 4.340 0.001 0.000 0.271 193 L C 1.513 178.373 176.870 -0.016 0.000 1.107 193 L CA 0.384 55.215 54.840 -0.015 0.000 0.806 193 L CB 1.407 43.456 42.059 -0.018 0.000 1.146 193 L HN -0.159 nan 8.230 nan 0.000 0.447 194 S N 2.864 118.556 115.700 -0.014 0.000 2.458 194 S HA 0.144 4.614 4.470 0.001 0.000 0.223 194 S C 0.780 175.371 174.600 -0.015 0.000 1.019 194 S CA -0.239 57.952 58.200 -0.014 0.000 0.937 194 S CB -0.232 62.961 63.200 -0.012 0.000 0.788 194 S HN 0.428 nan 8.310 nan 0.000 0.511 195 I N 0.244 120.805 120.570 -0.016 0.000 2.823 195 I HA 0.486 4.656 4.170 0.001 0.000 0.290 195 I C -2.731 173.375 176.117 -0.020 0.000 1.091 195 I CA -2.649 58.640 61.300 -0.017 0.000 1.365 195 I CB 0.052 38.042 38.000 -0.017 0.000 1.427 195 I HN -0.069 nan 8.210 nan 0.000 0.583 196 P HA 0.137 nan 4.420 nan 0.000 0.271 196 P C -0.635 176.649 177.300 -0.027 0.000 1.216 196 P CA -0.102 62.984 63.100 -0.023 0.000 0.771 196 P CB 0.672 32.359 31.700 -0.021 0.000 0.864 197 T N 0.727 115.262 114.554 -0.031 0.000 2.867 197 T HA 0.646 4.996 4.350 0.001 0.000 0.282 197 T C -0.155 174.521 174.700 -0.041 0.000 1.000 197 T CA -0.710 61.367 62.100 -0.038 0.000 1.042 197 T CB 0.474 69.317 68.868 -0.041 0.000 0.973 197 T HN 0.104 nan 8.240 nan 0.000 0.465 198 I N 2.536 123.076 120.570 -0.050 0.000 2.439 198 I HA 0.460 4.630 4.170 0.001 0.000 0.285 198 I C 0.726 176.808 176.117 -0.059 0.000 1.021 198 I CA -0.534 60.740 61.300 -0.044 0.000 1.091 198 I CB 1.116 39.091 38.000 -0.042 0.000 1.242 198 I HN 1.010 nan 8.210 nan 0.000 0.439 199 G N 6.450 115.223 108.800 -0.046 0.000 2.367 199 G HA2 0.704 4.665 3.960 0.001 0.000 0.314 199 G HA3 0.704 4.665 3.960 0.001 0.000 0.314 199 G C -0.979 173.896 174.900 -0.042 0.000 1.130 199 G CA -0.443 44.617 45.100 -0.066 0.000 0.864 199 G HN 0.574 nan 8.290 nan 0.000 0.486 200 I N 1.149 121.669 120.570 -0.083 0.000 2.512 200 I HA 0.516 4.686 4.170 0.001 0.000 0.287 200 I C 0.734 176.652 176.117 -0.332 0.000 1.069 200 I CA 0.029 61.285 61.300 -0.073 0.000 1.056 200 I CB 1.353 39.376 38.000 0.039 0.000 1.229 200 I HN 1.049 nan 8.210 nan 0.000 0.429 201 G N 4.980 113.455 108.800 -0.541 0.000 2.221 201 G HA2 -0.216 3.744 3.960 0.001 0.000 0.265 201 G HA3 -0.216 3.744 3.960 0.001 0.000 0.265 201 G C 0.361 174.944 174.900 -0.528 0.000 1.041 201 G CA 0.428 44.769 45.100 -1.265 0.000 0.807 201 G HN 1.293 nan 8.290 nan 0.000 0.502 202 A N -0.952 121.697 122.820 -0.286 0.000 2.635 202 A HA 0.782 5.102 4.320 0.001 0.000 0.279 202 A C 1.663 179.144 177.584 -0.172 0.000 1.122 202 A CA 1.328 53.245 52.037 -0.200 0.000 0.965 202 A CB 0.198 19.108 19.000 -0.152 0.000 1.221 202 A HN 2.558 nan 8.150 nan 0.000 0.566 203 G N -1.438 107.266 108.800 -0.160 0.000 2.757 203 G HA2 0.273 4.234 3.960 0.001 0.000 0.638 203 G HA3 0.273 4.234 3.960 0.001 0.000 0.638 203 G C 0.744 175.564 174.900 -0.134 0.000 1.344 203 G CA -0.257 44.760 45.100 -0.139 0.000 0.855 203 G HN 1.513 nan 8.290 nan 0.000 0.537 204 A N -0.785 121.965 122.820 -0.116 0.000 2.218 204 A HA 0.390 4.711 4.320 0.001 0.000 0.209 204 A C 1.240 178.780 177.584 -0.075 0.000 1.168 204 A CA 1.536 53.513 52.037 -0.099 0.000 0.804 204 A CB -0.054 18.896 19.000 -0.083 0.000 0.834 204 A HN 0.574 nan 8.150 nan 0.000 0.482 205 E N 0.478 120.633 120.200 -0.075 0.000 2.452 205 E HA 0.215 4.566 4.350 0.001 0.000 0.293 205 E C -0.552 176.012 176.600 -0.061 0.000 1.535 205 E CA 0.020 56.382 56.400 -0.062 0.000 1.816 205 E CB -0.834 28.829 29.700 -0.062 0.000 1.494 205 E HN 0.467 nan 8.360 nan 0.000 0.464 206 C N -0.822 118.443 119.300 -0.058 0.000 2.913 206 C HA 0.326 4.786 4.460 0.001 0.000 0.322 206 C C 1.876 176.841 174.990 -0.042 0.000 1.292 206 C CA -0.596 58.391 59.018 -0.051 0.000 1.649 206 C CB 1.891 29.598 27.740 -0.055 0.000 2.139 206 C HN 0.398 nan 8.230 nan 0.000 0.475 207 S N 0.013 115.691 115.700 -0.037 0.000 2.522 207 S HA 0.321 4.791 4.470 0.001 0.000 0.227 207 S C 0.655 175.237 174.600 -0.031 0.000 0.986 207 S CA 0.766 58.946 58.200 -0.032 0.000 0.929 207 S CB -0.034 63.149 63.200 -0.028 0.000 0.769 207 S HN 1.132 nan 8.310 nan 0.000 0.529 208 G N -0.043 108.739 108.800 -0.030 0.000 2.554 208 G HA2 0.569 4.530 3.960 0.001 0.000 0.306 208 G HA3 0.569 4.530 3.960 0.001 0.000 0.306 208 G C -2.255 172.643 174.900 -0.003 0.000 1.320 208 G CA -0.674 44.413 45.100 -0.022 0.000 0.800 208 G HN -0.049 nan 8.290 nan 0.000 0.481 209 Q N -1.043 118.777 119.800 0.033 0.000 2.421 209 Q HA 0.686 5.026 4.340 0.001 0.000 0.280 209 Q C -1.388 174.716 176.000 0.173 0.000 1.085 209 Q CA -0.835 55.034 55.803 0.110 0.000 0.807 209 Q CB 2.706 31.562 28.738 0.197 0.000 1.405 209 Q HN 0.822 nan 8.270 nan 0.000 0.419 210 V N 2.415 122.431 119.914 0.170 0.000 2.789 210 V HA 0.681 4.801 4.120 0.001 0.000 0.311 210 V C -1.420 174.765 176.094 0.152 0.000 1.073 210 V CA -0.525 61.861 62.300 0.144 0.000 0.921 210 V CB 1.960 33.814 31.823 0.050 0.000 1.009 210 V HN 0.675 nan 8.190 nan 0.000 0.426 211 L N 4.864 126.109 121.223 0.037 0.000 2.327 211 L HA 0.640 4.980 4.340 0.001 0.000 0.258 211 L C -0.717 176.128 176.870 -0.043 0.000 1.024 211 L CA -1.212 53.633 54.840 0.008 0.000 0.825 211 L CB 2.361 44.362 42.059 -0.096 0.000 1.386 211 L HN 0.380 nan 8.230 nan 0.000 0.417 212 V N 2.183 122.111 119.914 0.023 0.000 2.508 212 V HA -0.037 4.083 4.120 0.001 0.000 0.281 212 V C 1.133 177.236 176.094 0.014 0.000 1.041 212 V CA -0.120 62.213 62.300 0.056 0.000 1.016 212 V CB 1.178 33.075 31.823 0.124 0.000 0.984 212 V HN 0.614 nan 8.190 nan 0.000 0.478 213 L N 5.218 126.423 121.223 -0.029 0.000 2.010 213 L HA -0.234 4.106 4.340 0.001 0.000 0.219 213 L C 2.173 178.981 176.870 -0.103 0.000 1.077 213 L CA 2.417 57.170 54.840 -0.143 0.000 0.773 213 L CB -0.781 41.123 42.059 -0.259 0.000 0.892 213 L HN 0.844 nan 8.230 nan 0.000 0.436 214 H N -0.691 118.357 119.070 -0.037 0.000 2.387 214 H HA -0.110 4.447 4.556 0.001 0.000 0.299 214 H C 1.971 177.374 175.328 0.125 0.000 1.090 214 H CA 1.423 57.476 56.048 0.009 0.000 1.332 214 H CB -0.386 29.396 29.762 0.034 0.000 1.386 214 H HN 0.432 nan 8.280 nan 0.000 0.516 215 D N 0.404 120.954 120.400 0.251 0.000 2.078 215 D HA -0.135 4.506 4.640 0.001 0.000 0.193 215 D C 2.135 178.602 176.300 0.277 0.000 0.990 215 D CA 1.619 55.779 54.000 0.267 0.000 0.827 215 D CB -0.364 40.479 40.800 0.071 0.000 0.975 215 D HN 0.461 nan 8.370 nan 0.000 0.451 216 M N -0.888 118.777 119.600 0.109 0.000 2.460 216 M HA 0.007 4.488 4.480 0.001 0.000 0.263 216 M C 1.181 177.545 176.300 0.107 0.000 1.071 216 M CA 1.248 56.607 55.300 0.099 0.000 1.096 216 M CB -0.284 32.291 32.600 -0.042 0.000 1.408 216 M HN -0.140 nan 8.290 nan 0.000 0.463 217 L N 0.796 122.053 121.223 0.058 0.000 2.592 217 L HA 0.457 4.798 4.340 0.001 0.000 0.227 217 L C 1.533 178.398 176.870 -0.008 0.000 1.127 217 L CA 0.822 55.669 54.840 0.012 0.000 0.884 217 L CB -0.705 41.313 42.059 -0.069 0.000 1.065 217 L HN 0.707 nan 8.230 nan 0.000 0.457 218 G N -0.669 108.155 108.800 0.039 0.000 2.148 218 G HA2 -0.253 3.707 3.960 0.001 0.000 0.254 218 G HA3 -0.253 3.707 3.960 0.001 0.000 0.254 218 G C 0.496 175.031 174.900 -0.608 0.000 0.981 218 G CA 0.310 45.235 45.100 -0.293 0.000 0.670 218 G HN 0.134 nan 8.290 nan 0.000 0.528 219 V N 1.547 121.342 119.914 -0.199 0.000 2.071 219 V HA 0.569 4.689 4.120 0.001 0.000 0.254 219 V C 0.058 176.169 176.094 0.028 0.000 1.456 219 V CA 0.691 62.927 62.300 -0.107 0.000 1.383 219 V CB -1.397 30.450 31.823 0.041 0.000 1.433 219 V HN 0.730 nan 8.190 nan 0.000 0.499 220 F N 2.500 122.471 119.950 0.034 0.000 2.635 220 F HA 0.788 5.315 4.527 0.001 0.000 0.314 220 F C -2.811 172.997 175.800 0.013 0.000 1.119 220 F CA -2.848 55.165 58.000 0.022 0.000 1.000 220 F CB 0.684 39.695 39.000 0.019 0.000 1.278 220 F HN 0.077 nan 8.300 nan 0.000 0.446 221 P HA 0.393 nan 4.420 nan 0.000 0.271 221 P C 0.720 178.159 177.300 0.231 0.000 1.218 221 P CA 0.870 64.037 63.100 0.112 0.000 0.780 221 P CB 1.073 32.819 31.700 0.078 0.000 0.901 222 G N 1.655 110.546 108.800 0.152 0.000 2.774 222 G HA2 -0.385 3.576 3.960 0.001 0.000 0.342 222 G HA3 -0.385 3.576 3.960 0.001 0.000 0.342 222 G C 0.577 175.618 174.900 0.235 0.000 1.185 222 G CA 0.965 46.158 45.100 0.155 0.000 0.956 222 G HN 0.955 nan 8.290 nan 0.000 0.561 223 K N 1.807 122.291 120.400 0.140 0.000 2.095 223 K HA 0.560 4.880 4.320 0.001 0.000 0.258 223 K C 0.882 177.414 176.600 -0.113 0.000 1.120 223 K CA 1.000 57.310 56.287 0.039 0.000 1.026 223 K CB -0.262 32.226 32.500 -0.021 0.000 1.256 223 K HN 0.843 nan 8.250 nan 0.000 0.360 224 R N 2.842 123.274 120.500 -0.114 0.000 2.481 224 R HA -0.023 4.318 4.340 0.001 0.000 0.291 224 R C -2.050 174.050 176.300 -0.334 0.000 0.934 224 R CA -0.810 54.999 56.100 -0.485 0.000 1.116 224 R CB 0.007 30.282 30.300 -0.042 0.000 0.895 224 R HN 0.401 nan 8.270 nan 0.000 0.410 225 P HA 0.072 nan 4.420 nan 0.000 0.271 225 P C 0.261 177.470 177.300 -0.152 0.000 1.218 225 P CA 0.071 63.000 63.100 -0.286 0.000 0.780 225 P CB 0.733 32.260 31.700 -0.288 0.000 0.901 226 R N 1.659 122.050 120.500 -0.182 0.000 2.120 226 R HA -0.120 4.221 4.340 0.001 0.000 0.234 226 R C 1.650 178.117 176.300 0.278 0.000 1.123 226 R CA 1.667 57.773 56.100 0.010 0.000 0.975 226 R CB -1.961 28.318 30.300 -0.036 0.000 0.866 226 R HN 0.447 nan 8.270 nan 0.000 0.446 227 F N 0.051 120.078 119.950 0.128 0.000 2.546 227 F HA 0.200 4.728 4.527 0.001 0.000 0.298 227 F C 0.770 176.719 175.800 0.248 0.000 1.120 227 F CA -0.587 57.525 58.000 0.186 0.000 1.456 227 F CB -0.495 38.586 39.000 0.136 0.000 1.088 227 F HN -0.057 nan 8.300 nan 0.000 0.572 228 V N 0.326 120.456 119.914 0.361 0.000 2.630 228 V HA 0.355 4.475 4.120 0.001 0.000 0.305 228 V C -0.082 176.108 176.094 0.160 0.000 1.046 228 V CA -1.263 61.180 62.300 0.238 0.000 0.934 228 V CB 2.426 34.291 31.823 0.070 0.000 1.003 228 V HN -0.040 nan 8.190 nan 0.000 0.451 229 K N 2.021 122.420 120.400 -0.002 0.000 2.324 229 K HA 0.383 4.703 4.320 0.001 0.000 0.253 229 K C -1.068 175.437 176.600 -0.158 0.000 0.932 229 K CA -0.658 55.545 56.287 -0.141 0.000 0.799 229 K CB 1.655 33.859 32.500 -0.492 0.000 1.154 229 K HN 0.695 nan 8.250 nan 0.000 0.425 230 D N 4.365 124.725 120.400 -0.067 0.000 2.344 230 D HA 0.052 4.692 4.640 0.001 0.000 0.253 230 D C -0.007 176.197 176.300 -0.161 0.000 1.255 230 D CA -0.157 53.851 54.000 0.014 0.000 0.894 230 D CB 0.103 40.966 40.800 0.105 0.000 1.067 230 D HN 0.485 nan 8.370 nan 0.000 0.492 231 F N 2.756 122.686 119.950 -0.035 0.000 2.780 231 F HA 0.017 4.544 4.527 0.001 0.000 0.299 231 F C 1.945 177.731 175.800 -0.024 0.000 1.146 231 F CA 0.091 58.065 58.000 -0.042 0.000 1.428 231 F CB 0.004 38.963 39.000 -0.069 0.000 1.115 231 F HN 0.386 nan 8.300 nan 0.000 0.583 232 M N -0.112 119.544 119.600 0.095 0.000 2.325 232 M HA 0.043 4.523 4.480 0.001 0.000 0.265 232 M C 0.828 177.144 176.300 0.028 0.000 1.094 232 M CA 0.961 56.296 55.300 0.058 0.000 1.161 232 M CB -0.319 32.300 32.600 0.031 0.000 1.358 232 M HN -0.136 nan 8.290 nan 0.000 0.446 233 Q N 0.977 120.779 119.800 0.003 0.000 2.320 233 Q HA 0.298 4.638 4.340 0.001 0.000 0.311 233 Q C 0.898 176.900 176.000 0.003 0.000 1.083 233 Q CA 1.784 57.583 55.803 -0.006 0.000 1.001 233 Q CB -0.539 28.190 28.738 -0.015 0.000 1.074 233 Q HN 0.720 nan 8.270 nan 0.000 0.379 234 G N 2.753 111.558 108.800 0.008 0.000 2.179 234 G HA2 -0.224 3.737 3.960 0.001 0.000 0.260 234 G HA3 -0.224 3.737 3.960 0.001 0.000 0.260 234 G C -0.186 174.729 174.900 0.025 0.000 0.977 234 G CA 0.157 45.266 45.100 0.014 0.000 0.641 234 G HN 0.553 nan 8.290 nan 0.000 0.533 235 Q N -0.395 119.424 119.800 0.032 0.000 2.226 235 Q HA 0.477 4.817 4.340 0.001 0.000 0.256 235 Q C -1.260 174.764 176.000 0.040 0.000 0.962 235 Q CA -1.374 54.454 55.803 0.042 0.000 0.887 235 Q CB 1.922 30.691 28.738 0.052 0.000 1.282 235 Q HN 0.266 nan 8.270 nan 0.000 0.449 236 P HA -0.010 nan 4.420 nan 0.000 0.235 236 P C -0.153 177.181 177.300 0.056 0.000 1.177 236 P CA 0.549 63.676 63.100 0.046 0.000 0.785 236 P CB 0.646 32.376 31.700 0.050 0.000 0.885 237 S N -2.091 113.652 115.700 0.072 0.000 2.596 237 S HA 0.395 4.866 4.470 0.001 0.000 0.270 237 S C 0.737 175.394 174.600 0.096 0.000 1.155 237 S CA -0.803 57.451 58.200 0.090 0.000 0.827 237 S CB 0.516 63.794 63.200 0.130 0.000 1.130 237 S HN -0.183 nan 8.310 nan 0.000 0.467 238 I N 0.514 121.146 120.570 0.103 0.000 2.226 238 I HA -0.091 4.079 4.170 0.001 0.000 0.245 238 I C 2.242 178.431 176.117 0.119 0.000 1.100 238 I CA 1.700 63.066 61.300 0.111 0.000 1.374 238 I CB -0.381 37.697 38.000 0.130 0.000 1.057 238 I HN 0.741 nan 8.210 nan 0.000 0.413 239 F N 2.009 121.972 119.950 0.021 0.000 2.126 239 F HA -0.255 4.273 4.527 0.001 0.000 0.299 239 F C 2.424 178.238 175.800 0.023 0.000 1.096 239 F CA 1.531 59.541 58.000 0.016 0.000 1.255 239 F CB -0.353 38.647 39.000 -0.001 0.000 0.997 239 F HN 0.001 nan 8.300 nan 0.000 0.479 240 A N 0.268 123.043 122.820 -0.076 0.000 2.015 240 A HA 0.046 4.367 4.320 0.001 0.000 0.219 240 A C 2.376 179.888 177.584 -0.120 0.000 1.163 240 A CA 1.397 53.341 52.037 -0.154 0.000 0.646 240 A CB -1.436 17.576 19.000 0.021 0.000 0.806 240 A HN 0.527 nan 8.150 nan 0.000 0.448 241 A N -0.481 122.313 122.820 -0.043 0.000 1.898 241 A HA 0.033 4.353 4.320 0.001 0.000 0.216 241 A C 2.207 179.757 177.584 -0.057 0.000 1.181 241 A CA 1.750 53.799 52.037 0.021 0.000 0.620 241 A CB -0.776 18.261 19.000 0.061 0.000 0.819 241 A HN 0.347 nan 8.150 nan 0.000 0.442 242 V N 0.087 119.918 119.914 -0.139 0.000 2.283 242 V HA -0.254 3.866 4.120 0.001 0.000 0.243 242 V C 2.519 178.484 176.094 -0.215 0.000 1.039 242 V CA 2.178 64.377 62.300 -0.168 0.000 1.016 242 V CB -0.836 30.913 31.823 -0.124 0.000 0.650 242 V HN 0.816 nan 8.190 nan 0.000 0.449 243 E N 0.770 120.742 120.200 -0.379 0.000 2.114 243 E HA -0.310 4.040 4.350 0.001 0.000 0.199 243 E C 2.133 178.604 176.600 -0.215 0.000 1.008 243 E CA 1.835 58.025 56.400 -0.352 0.000 0.810 243 E CB -0.293 29.061 29.700 -0.575 0.000 0.739 243 E HN 0.553 nan 8.360 nan 0.000 0.456 244 A N 0.248 122.972 122.820 -0.161 0.000 1.902 244 A HA -0.214 4.106 4.320 0.001 0.000 0.217 244 A C 2.085 179.517 177.584 -0.253 0.000 1.181 244 A CA 1.590 53.587 52.037 -0.065 0.000 0.623 244 A CB -1.050 18.034 19.000 0.141 0.000 0.818 244 A HN 0.639 nan 8.150 nan 0.000 0.443 245 Y N 0.637 120.503 120.300 -0.723 0.000 2.097 245 Y HA -0.204 4.346 4.550 0.001 0.000 0.282 245 Y C 2.328 177.888 175.900 -0.566 0.000 1.152 245 Y CA 2.093 59.464 58.100 -1.214 0.000 1.136 245 Y CB -0.558 37.244 38.460 -1.097 0.000 0.975 245 Y HN 0.048 nan 8.280 nan 0.000 0.498 246 V N 1.288 120.958 119.914 -0.406 0.000 2.392 246 V HA -0.318 3.803 4.120 0.001 0.000 0.249 246 V C 2.456 178.371 176.094 -0.299 0.000 1.059 246 V CA 2.368 64.454 62.300 -0.357 0.000 1.051 246 V CB -0.568 31.161 31.823 -0.157 0.000 0.658 246 V HN 0.405 nan 8.190 nan 0.000 0.455 247 R N -0.112 120.257 120.500 -0.219 0.000 2.073 247 R HA -0.006 4.334 4.340 0.001 0.000 0.229 247 R C 2.453 178.694 176.300 -0.098 0.000 1.120 247 R CA 1.289 57.315 56.100 -0.124 0.000 0.967 247 R CB -0.584 29.674 30.300 -0.071 0.000 0.862 247 R HN 0.508 nan 8.270 nan 0.000 0.436 248 A N 0.904 123.667 122.820 -0.094 0.000 1.978 248 A HA -0.111 4.209 4.320 0.001 0.000 0.220 248 A C 2.332 179.907 177.584 -0.016 0.000 1.170 248 A CA 1.306 53.358 52.037 0.025 0.000 0.636 248 A CB -0.432 18.699 19.000 0.219 0.000 0.810 248 A HN 0.103 nan 8.150 nan 0.000 0.448 249 V N -0.216 119.573 119.914 -0.210 0.000 2.323 249 V HA -0.214 3.907 4.120 0.001 0.000 0.244 249 V C 2.403 178.431 176.094 -0.109 0.000 1.041 249 V CA 2.281 64.469 62.300 -0.187 0.000 1.025 249 V CB -0.520 31.041 31.823 -0.437 0.000 0.656 249 V HN 0.539 nan 8.190 nan 0.000 0.451 250 K N 0.534 120.861 120.400 -0.123 0.000 2.217 250 K HA -0.123 4.198 4.320 0.001 0.000 0.202 250 K C 1.483 178.057 176.600 -0.044 0.000 1.051 250 K CA 1.383 57.623 56.287 -0.079 0.000 0.952 250 K CB -0.174 32.279 32.500 -0.080 0.000 0.736 250 K HN 0.669 nan 8.250 nan 0.000 0.453 251 D N -0.992 119.389 120.400 -0.031 0.000 2.328 251 D HA 0.038 4.678 4.640 0.001 0.000 0.221 251 D C 0.928 177.230 176.300 0.003 0.000 1.072 251 D CA 0.514 54.509 54.000 -0.009 0.000 0.850 251 D CB 0.337 41.138 40.800 0.002 0.000 0.922 251 D HN 0.190 nan 8.370 nan 0.000 0.516 252 G N 0.210 109.011 108.800 0.002 0.000 2.148 252 G HA2 -0.338 3.622 3.960 0.001 0.000 0.254 252 G HA3 -0.338 3.622 3.960 0.001 0.000 0.254 252 G C 1.017 175.934 174.900 0.029 0.000 0.981 252 G CA 0.775 45.878 45.100 0.004 0.000 0.670 252 G HN 0.745 nan 8.290 nan 0.000 0.528 253 S N -1.474 114.268 115.700 0.070 0.000 2.535 253 S HA 0.546 5.016 4.470 0.001 0.000 0.214 253 S C 0.489 175.227 174.600 0.230 0.000 0.980 253 S CA -0.086 58.183 58.200 0.115 0.000 0.907 253 S CB 0.301 63.573 63.200 0.121 0.000 0.790 253 S HN 0.738 nan 8.310 nan 0.000 0.510 254 F N 4.297 124.309 119.950 0.104 0.000 2.421 254 F HA 0.616 5.143 4.527 0.001 0.000 0.337 254 F C -2.577 173.257 175.800 0.056 0.000 1.105 254 F CA -2.349 55.726 58.000 0.124 0.000 1.049 254 F CB 1.429 40.569 39.000 0.233 0.000 1.139 254 F HN -0.044 nan 8.300 nan 0.000 0.479 255 P HA 0.297 nan 4.420 nan 0.000 0.282 255 P C -0.525 176.625 177.300 -0.249 0.000 1.249 255 P CA -0.250 62.129 63.100 -1.202 0.000 0.806 255 P CB 1.297 32.458 31.700 -0.899 0.000 0.984 256 G N 1.801 110.684 108.800 0.138 0.000 2.511 256 G HA2 0.385 4.345 3.960 0.001 0.000 0.316 256 G HA3 0.385 4.345 3.960 0.001 0.000 0.316 256 G C -1.859 173.028 174.900 -0.023 0.000 1.210 256 G CA -1.679 43.465 45.100 0.073 0.000 0.969 256 G HN 0.209 nan 8.290 nan 0.000 0.492 257 P HA -0.124 nan 4.420 nan 0.000 0.216 257 P C 1.300 178.549 177.300 -0.085 0.000 1.150 257 P CA 1.422 64.489 63.100 -0.055 0.000 0.843 257 P CB 0.190 31.865 31.700 -0.042 0.000 0.787 258 E N -1.504 118.571 120.200 -0.209 0.000 2.209 258 E HA -0.199 4.152 4.350 0.001 0.000 0.196 258 E C 1.120 177.599 176.600 -0.202 0.000 0.993 258 E CA 1.183 57.430 56.400 -0.255 0.000 0.819 258 E CB -1.249 28.220 29.700 -0.385 0.000 0.745 258 E HN 0.585 nan 8.360 nan 0.000 0.477 259 H N -0.483 118.632 119.070 0.075 0.000 2.555 259 H HA 0.366 4.922 4.556 0.001 0.000 0.283 259 H C -0.528 174.885 175.328 0.143 0.000 1.037 259 H CA -0.034 56.089 56.048 0.126 0.000 1.169 259 H CB 0.349 30.134 29.762 0.039 0.000 1.375 259 H HN -0.084 nan 8.280 nan 0.000 0.582 260 S N 0.575 116.390 115.700 0.192 0.000 2.536 260 S HA 0.439 4.909 4.470 0.001 0.000 0.271 260 S C -0.851 173.880 174.600 0.217 0.000 1.134 260 S CA -1.126 57.170 58.200 0.160 0.000 0.897 260 S CB 1.594 64.799 63.200 0.009 0.000 1.094 260 S HN 0.356 nan 8.310 nan 0.000 0.473 261 F N 0.000 119.968 119.950 0.030 0.000 2.286 261 F HA 0.000 4.527 4.527 0.001 0.000 0.279 261 F CA 0.000 58.023 58.000 0.038 0.000 1.383 261 F CB 0.000 39.050 39.000 0.083 0.000 1.145 261 F HN 0.000 nan 8.300 nan 0.000 0.574