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 1z88_1_D DATA FIRST_RESID 4 DATA SEQUENCE SPSTLNPGTN VAKLAEQAPV HWVSVAQIEN SLTGRPPMAV GFDIDDTVLF DATA SEQUENCE SSPGFWRGKK TYSPDSDDYL KNPAFWEKMN NGWDEFSIPK EAARQLIDMH DATA SEQUENCE VRRGDSIYFV TGRSQTKTET VSKTLADNFH IPAANMNPVI FAGDKPEQNT DATA SEQUENCE RVQWLQEKNM RIFYGDSDND ITAARDCGIR GIRILRAANS TYKPLPQAGA DATA SEQUENCE FGEEVIVNSE Y 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.603 174.600 0.005 0.000 1.055 4 S CA 0.000 58.203 58.200 0.005 0.000 1.107 4 S CB 0.000 63.203 63.200 0.004 0.000 0.593 5 P HA 0.027 nan 4.420 nan 0.000 0.223 5 P C 1.036 178.338 177.300 0.004 0.000 1.151 5 P CA 1.168 64.272 63.100 0.005 0.000 0.787 5 P CB 0.044 31.747 31.700 0.006 0.000 0.788 6 S N -3.262 112.441 115.700 0.004 0.000 2.556 6 S HA 0.092 4.563 4.470 0.001 0.000 0.216 6 S C 0.667 175.269 174.600 0.003 0.000 0.970 6 S CA -0.151 58.052 58.200 0.004 0.000 0.912 6 S CB -0.855 62.347 63.200 0.004 0.000 0.790 6 S HN -0.046 nan 8.310 nan 0.000 0.504 7 T N 3.285 117.841 114.554 0.003 0.000 2.743 7 T HA 0.405 4.756 4.350 0.001 0.000 0.292 7 T C 0.842 175.543 174.700 0.002 0.000 0.972 7 T CA -0.565 61.537 62.100 0.003 0.000 0.967 7 T CB 1.519 70.388 68.868 0.003 0.000 0.926 7 T HN 0.105 nan 8.240 nan 0.000 0.459 8 L N 3.367 124.591 121.223 0.002 0.000 1.989 8 L HA 0.031 4.371 4.340 0.001 0.000 0.211 8 L C 0.678 177.548 176.870 0.001 0.000 1.071 8 L CA 1.822 56.663 54.840 0.001 0.000 0.749 8 L CB -0.071 41.988 42.059 0.001 0.000 0.890 8 L HN 0.530 nan 8.230 nan 0.000 0.431 9 N N 0.173 118.873 118.700 0.001 0.000 2.851 9 N HA 0.255 4.996 4.740 0.001 0.000 0.248 9 N C -1.769 173.741 175.510 0.001 0.000 1.221 9 N CA -0.651 52.400 53.050 0.000 0.000 0.847 9 N CB 0.903 39.390 38.487 0.000 0.000 1.150 9 N HN 0.320 nan 8.380 nan 0.000 0.507 10 P HA 0.006 nan 4.420 nan 0.000 0.221 10 P C 0.858 178.159 177.300 0.002 0.000 1.150 10 P CA 0.805 63.906 63.100 0.002 0.000 0.800 10 P CB 0.608 32.309 31.700 0.003 0.000 0.787 11 G N -0.780 108.021 108.800 0.001 0.000 2.697 11 G HA2 -0.101 3.860 3.960 0.001 0.000 0.240 11 G HA3 -0.101 3.860 3.960 0.001 0.000 0.240 11 G C -0.414 174.487 174.900 0.002 0.000 1.346 11 G CA 0.048 45.148 45.100 0.001 0.000 0.887 11 G HN 0.659 nan 8.290 nan 0.000 0.569 12 T N -1.171 113.384 114.554 0.002 0.000 2.661 12 T HA 0.633 4.984 4.350 0.001 0.000 0.305 12 T C -1.052 173.650 174.700 0.002 0.000 1.441 12 T CA 0.605 62.707 62.100 0.002 0.000 0.999 12 T CB 1.399 70.269 68.868 0.002 0.000 1.650 12 T HN 2.163 nan 8.240 nan 0.000 0.489 13 N N -0.539 118.163 118.700 0.003 0.000 2.591 13 N HA 0.411 5.151 4.740 0.001 0.000 0.263 13 N C 0.385 175.897 175.510 0.004 0.000 1.308 13 N CA -0.575 52.477 53.050 0.003 0.000 0.837 13 N CB 1.139 39.628 38.487 0.003 0.000 1.548 13 N HN 0.318 nan 8.380 nan 0.000 0.493 14 V N 0.326 120.242 119.914 0.003 0.000 2.688 14 V HA -0.136 3.985 4.120 0.001 0.000 0.256 14 V C 2.008 178.105 176.094 0.005 0.000 1.084 14 V CA 2.500 64.802 62.300 0.004 0.000 1.103 14 V CB -1.126 30.699 31.823 0.003 0.000 0.688 14 V HN 0.855 nan 8.190 nan 0.000 0.480 15 A N -0.117 122.706 122.820 0.006 0.000 1.897 15 A HA -0.186 4.134 4.320 0.001 0.000 0.215 15 A C 2.190 179.779 177.584 0.010 0.000 1.181 15 A CA 1.957 53.999 52.037 0.008 0.000 0.620 15 A CB -0.532 18.473 19.000 0.007 0.000 0.821 15 A HN 0.524 nan 8.150 nan 0.000 0.443 16 K N 0.208 120.613 120.400 0.009 0.000 2.097 16 K HA 0.069 4.390 4.320 0.001 0.000 0.205 16 K C 1.699 178.306 176.600 0.011 0.000 1.050 16 K CA 1.165 57.459 56.287 0.011 0.000 0.938 16 K CB -0.563 31.942 32.500 0.009 0.000 0.718 16 K HN 0.451 nan 8.250 nan 0.000 0.442 17 L N -0.176 121.052 121.223 0.008 0.000 2.083 17 L HA -0.096 4.245 4.340 0.001 0.000 0.209 17 L C 2.164 179.039 176.870 0.008 0.000 1.083 17 L CA 1.405 56.249 54.840 0.007 0.000 0.752 17 L CB -0.465 41.596 42.059 0.003 0.000 0.899 17 L HN 0.267 nan 8.230 nan 0.000 0.433 18 A N -1.121 121.705 122.820 0.010 0.000 2.275 18 A HA -0.015 4.305 4.320 0.001 0.000 0.212 18 A C 0.953 178.549 177.584 0.020 0.000 1.201 18 A CA -0.238 51.807 52.037 0.012 0.000 0.843 18 A CB -0.297 18.709 19.000 0.010 0.000 0.873 18 A HN 0.336 nan 8.150 nan 0.000 0.492 19 E N 1.249 121.463 120.200 0.022 0.000 2.480 19 E HA 0.063 4.414 4.350 0.001 0.000 0.258 19 E C -0.607 176.020 176.600 0.045 0.000 0.984 19 E CA 0.275 56.693 56.400 0.030 0.000 0.930 19 E CB 0.273 29.988 29.700 0.026 0.000 0.936 19 E HN 0.327 nan 8.360 nan 0.000 0.466 20 Q N 1.627 121.461 119.800 0.056 0.000 2.365 20 Q HA 0.478 4.819 4.340 0.001 0.000 0.269 20 Q C -0.901 175.154 176.000 0.091 0.000 1.061 20 Q CA -0.772 55.085 55.803 0.090 0.000 0.816 20 Q CB 2.101 30.900 28.738 0.102 0.000 1.325 20 Q HN 0.615 nan 8.270 nan 0.000 0.446 21 A N 3.390 126.284 122.820 0.123 0.000 2.354 21 A HA 0.512 4.832 4.320 0.001 0.000 0.269 21 A C -1.877 175.752 177.584 0.075 0.000 1.109 21 A CA -1.109 50.977 52.037 0.083 0.000 0.800 21 A CB -0.152 18.897 19.000 0.082 0.000 1.045 21 A HN 0.452 nan 8.150 nan 0.000 0.489 22 P HA 0.290 nan 4.420 nan 0.000 0.252 22 P C -0.964 176.307 177.300 -0.048 0.000 1.727 22 P CA 0.203 63.305 63.100 0.004 0.000 1.134 22 P CB 0.089 31.784 31.700 -0.009 0.000 1.876 23 V N 2.858 122.723 119.914 -0.082 0.000 2.769 23 V HA 0.231 4.352 4.120 0.001 0.000 0.312 23 V C 0.262 176.211 176.094 -0.241 0.000 1.061 23 V CA -0.867 61.266 62.300 -0.278 0.000 0.931 23 V CB 2.051 33.487 31.823 -0.644 0.000 1.010 23 V HN 0.493 nan 8.190 nan 0.000 0.433 24 H N 3.254 122.130 119.070 -0.323 0.000 2.908 24 H HA 0.234 4.791 4.556 0.002 0.000 0.269 24 H C -1.042 174.177 175.328 -0.181 0.000 1.303 24 H CA -0.676 55.273 56.048 -0.165 0.000 1.341 24 H CB 0.216 29.923 29.762 -0.091 0.000 1.519 24 H HN 0.645 nan 8.280 nan 0.000 0.505 25 W N 5.325 126.750 121.300 0.209 0.000 2.261 25 W HA 0.332 4.993 4.660 0.001 0.000 0.323 25 W C -0.311 176.251 176.519 0.072 0.000 1.243 25 W CA -0.466 56.934 57.345 0.091 0.000 1.210 25 W CB 1.026 30.531 29.460 0.074 0.000 1.149 25 W HN 0.282 nan 8.180 nan 0.000 0.562 26 V N -0.057 120.012 119.914 0.258 0.000 3.130 26 V HA 0.826 4.947 4.120 0.001 0.000 0.310 26 V C -0.279 175.895 176.094 0.133 0.000 1.158 26 V CA -1.171 61.211 62.300 0.136 0.000 1.029 26 V CB 1.342 33.165 31.823 -0.000 0.000 1.057 26 V HN 0.554 nan 8.190 nan 0.000 0.436 27 S N 0.685 116.439 115.700 0.090 0.000 2.704 27 S HA 0.644 5.115 4.470 0.001 0.000 0.305 27 S C 0.758 175.385 174.600 0.045 0.000 1.107 27 S CA -0.099 58.138 58.200 0.061 0.000 0.993 27 S CB 1.516 64.743 63.200 0.045 0.000 1.110 27 S HN 1.056 nan 8.310 nan 0.000 0.534 28 V N 1.438 121.367 119.914 0.025 0.000 2.332 28 V HA -0.154 3.967 4.120 0.001 0.000 0.248 28 V C 3.005 179.103 176.094 0.006 0.000 1.055 28 V CA 2.423 64.729 62.300 0.010 0.000 1.038 28 V CB -1.761 30.055 31.823 -0.012 0.000 0.651 28 V HN 1.010 nan 8.190 nan 0.000 0.450 29 A N -0.731 122.095 122.820 0.010 0.000 1.908 29 A HA -0.305 4.016 4.320 0.001 0.000 0.218 29 A C 2.196 179.790 177.584 0.017 0.000 1.181 29 A CA 2.064 54.106 52.037 0.009 0.000 0.627 29 A CB -0.481 18.527 19.000 0.013 0.000 0.818 29 A HN 0.640 nan 8.150 nan 0.000 0.445 30 Q N -0.652 119.166 119.800 0.030 0.000 2.119 30 Q HA -0.052 4.289 4.340 0.001 0.000 0.201 30 Q C 2.023 178.044 176.000 0.034 0.000 0.972 30 Q CA 1.338 57.164 55.803 0.039 0.000 0.847 30 Q CB -0.270 28.503 28.738 0.057 0.000 0.903 30 Q HN 0.750 nan 8.270 nan 0.000 0.433 31 I N 0.653 121.243 120.570 0.034 0.000 2.142 31 I HA -0.281 3.890 4.170 0.001 0.000 0.240 31 I C 2.499 178.628 176.117 0.020 0.000 1.078 31 I CA 1.285 62.608 61.300 0.039 0.000 1.343 31 I CB -0.322 37.723 38.000 0.074 0.000 1.046 31 I HN 0.297 nan 8.210 nan 0.000 0.405 32 E N 1.405 121.603 120.200 -0.005 0.000 2.070 32 E HA -0.320 4.031 4.350 0.001 0.000 0.197 32 E C 2.081 178.681 176.600 -0.001 0.000 1.004 32 E CA 1.717 58.102 56.400 -0.025 0.000 0.805 32 E CB -0.199 29.480 29.700 -0.035 0.000 0.744 32 E HN 0.391 nan 8.360 nan 0.000 0.451 33 N N 0.311 119.016 118.700 0.009 0.000 2.166 33 N HA -0.162 4.579 4.740 0.001 0.000 0.186 33 N C 1.818 177.340 175.510 0.020 0.000 1.019 33 N CA 1.664 54.723 53.050 0.015 0.000 0.856 33 N CB -0.164 38.335 38.487 0.020 0.000 0.993 33 N HN 0.234 nan 8.380 nan 0.000 0.426 34 S N -0.191 115.524 115.700 0.024 0.000 2.555 34 S HA 0.034 4.504 4.470 0.001 0.000 0.230 34 S C 1.598 176.213 174.600 0.025 0.000 0.978 34 S CA 0.224 58.440 58.200 0.026 0.000 0.934 34 S CB -0.186 63.031 63.200 0.029 0.000 0.766 34 S HN 0.352 nan 8.310 nan 0.000 0.533 35 L N 1.382 122.620 121.223 0.025 0.000 2.910 35 L HA 0.267 4.608 4.340 0.001 0.000 0.252 35 L C 0.045 176.930 176.870 0.026 0.000 1.195 35 L CA -0.319 54.539 54.840 0.030 0.000 1.003 35 L CB -0.011 42.073 42.059 0.043 0.000 1.328 35 L HN 0.132 nan 8.230 nan 0.000 0.540 36 T N 0.624 115.190 114.554 0.020 0.000 2.888 36 T HA 0.298 4.649 4.350 0.001 0.000 0.301 36 T C 1.248 175.959 174.700 0.019 0.000 1.001 36 T CA 1.049 63.160 62.100 0.018 0.000 1.147 36 T CB 1.136 70.014 68.868 0.016 0.000 0.931 36 T HN 0.587 nan 8.240 nan 0.000 0.541 37 G N 2.751 111.563 108.800 0.020 0.000 2.179 37 G HA2 -0.223 3.738 3.960 0.001 0.000 0.260 37 G HA3 -0.223 3.738 3.960 0.001 0.000 0.260 37 G C 0.255 175.168 174.900 0.021 0.000 0.977 37 G CA -0.448 44.663 45.100 0.019 0.000 0.641 37 G HN 0.596 nan 8.290 nan 0.000 0.533 38 R N 1.048 121.564 120.500 0.026 0.000 2.308 38 R HA 0.482 4.823 4.340 0.001 0.000 0.305 38 R C -2.121 174.200 176.300 0.036 0.000 1.053 38 R CA -1.695 54.424 56.100 0.030 0.000 0.957 38 R CB 0.455 30.777 30.300 0.037 0.000 1.022 38 R HN 0.214 nan 8.270 nan 0.000 0.461 39 P HA 0.232 nan 4.420 nan 0.000 0.274 39 P C -2.390 174.938 177.300 0.046 0.000 1.256 39 P CA -1.295 61.826 63.100 0.035 0.000 0.795 39 P CB -0.125 31.592 31.700 0.028 0.000 1.038 40 P HA 0.048 nan 4.420 nan 0.000 0.264 40 P C -0.388 176.948 177.300 0.060 0.000 1.183 40 P CA 0.841 63.978 63.100 0.062 0.000 0.763 40 P CB 0.074 31.807 31.700 0.055 0.000 0.807 41 M N 0.787 120.430 119.600 0.072 0.000 2.716 41 M HA 0.821 5.302 4.480 0.001 0.000 0.278 41 M C -1.473 174.870 176.300 0.072 0.000 1.281 41 M CA -1.378 53.958 55.300 0.060 0.000 0.814 41 M CB 2.099 34.726 32.600 0.045 0.000 1.719 41 M HN 0.168 nan 8.290 nan 0.000 0.457 42 A N 1.689 124.553 122.820 0.072 0.000 2.289 42 A HA 0.704 5.025 4.320 0.001 0.000 0.298 42 A C -0.320 177.292 177.584 0.046 0.000 1.208 42 A CA -0.585 51.530 52.037 0.130 0.000 0.845 42 A CB 0.348 19.440 19.000 0.153 0.000 1.125 42 A HN 1.153 nan 8.150 nan 0.000 0.517 43 V N 0.290 120.228 119.914 0.041 0.000 2.823 43 V HA 0.989 5.110 4.120 0.001 0.000 0.312 43 V C 0.176 176.269 176.094 -0.001 0.000 1.072 43 V CA -0.122 62.119 62.300 -0.098 0.000 0.937 43 V CB 1.502 33.102 31.823 -0.372 0.000 1.013 43 V HN 1.295 nan 8.190 nan 0.000 0.430 44 G N 1.550 110.333 108.800 -0.029 0.000 2.481 44 G HA2 0.788 4.749 3.960 0.001 0.000 0.315 44 G HA3 0.788 4.749 3.960 0.001 0.000 0.315 44 G C -1.820 172.969 174.900 -0.185 0.000 1.231 44 G CA -0.674 44.513 45.100 0.143 0.000 0.968 44 G HN 0.586 nan 8.290 nan 0.000 0.482 45 F N -0.113 119.762 119.950 -0.124 0.000 2.556 45 F HA 0.352 4.880 4.527 0.002 0.000 0.314 45 F C 0.106 175.857 175.800 -0.081 0.000 1.106 45 F CA -0.755 57.113 58.000 -0.220 0.000 0.911 45 F CB 2.603 41.508 39.000 -0.159 0.000 1.190 45 F HN 0.559 nan 8.300 nan 0.000 0.448 46 D N 1.687 122.050 120.400 -0.062 0.000 2.358 46 D HA 0.330 4.971 4.640 0.001 0.000 0.244 46 D C 0.641 177.075 176.300 0.223 0.000 1.163 46 D CA 0.111 54.181 54.000 0.118 0.000 0.945 46 D CB 0.921 41.745 40.800 0.041 0.000 1.152 46 D HN 0.466 nan 8.370 nan 0.000 0.451 47 I N -0.253 120.436 120.570 0.198 0.000 2.834 47 I HA 0.023 4.194 4.170 0.001 0.000 0.239 47 I C 0.238 176.449 176.117 0.157 0.000 1.073 47 I CA -0.105 61.297 61.300 0.171 0.000 1.459 47 I CB -0.101 37.965 38.000 0.110 0.000 1.288 47 I HN 0.345 nan 8.210 nan 0.000 0.455 48 D N 2.877 123.370 120.400 0.155 0.000 2.412 48 D HA -0.029 4.612 4.640 0.001 0.000 0.257 48 D C -0.145 176.231 176.300 0.126 0.000 1.217 48 D CA 0.816 54.893 54.000 0.128 0.000 0.897 48 D CB 0.712 41.551 40.800 0.065 0.000 1.132 48 D HN 0.251 nan 8.370 nan 0.000 0.493 49 D N 1.177 121.662 120.400 0.141 0.000 3.077 49 D HA -0.151 4.489 4.640 0.001 0.000 0.212 49 D C 0.905 177.308 176.300 0.170 0.000 1.125 49 D CA 1.298 55.406 54.000 0.179 0.000 0.970 49 D CB -0.826 40.077 40.800 0.171 0.000 1.110 49 D HN 0.407 nan 8.370 nan 0.000 0.419 50 T N -1.515 113.133 114.554 0.157 0.000 3.151 50 T HA 0.118 4.469 4.350 0.001 0.000 0.239 50 T C 1.916 176.696 174.700 0.133 0.000 0.979 50 T CA 1.139 63.323 62.100 0.140 0.000 1.194 50 T CB 0.520 69.469 68.868 0.134 0.000 0.982 50 T HN 0.123 nan 8.240 nan 0.000 0.428 51 V N -1.271 118.722 119.914 0.131 0.000 3.379 51 V HA 0.537 4.657 4.120 0.001 0.000 0.249 51 V C 0.317 176.551 176.094 0.233 0.000 1.184 51 V CA 0.035 62.380 62.300 0.075 0.000 1.106 51 V CB -0.155 31.599 31.823 -0.114 0.000 0.826 51 V HN 0.206 nan 8.190 nan 0.000 0.465 52 L N 0.475 121.830 121.223 0.220 0.000 2.386 52 L HA 0.538 4.879 4.340 0.001 0.000 0.271 52 L C -1.118 175.918 176.870 0.277 0.000 0.993 52 L CA -0.701 54.291 54.840 0.253 0.000 0.819 52 L CB 2.522 44.708 42.059 0.210 0.000 1.294 52 L HN 0.202 nan 8.230 nan 0.000 0.414 53 F N 2.230 122.277 119.950 0.161 0.000 2.406 53 F HA 0.163 4.691 4.527 0.001 0.000 0.358 53 F C 1.120 177.036 175.800 0.194 0.000 1.161 53 F CA -0.461 57.634 58.000 0.157 0.000 1.185 53 F CB 0.705 39.785 39.000 0.134 0.000 1.421 53 F HN 0.489 nan 8.300 nan 0.000 0.576 54 S N 0.711 116.381 115.700 -0.051 0.000 2.577 54 S HA -0.009 4.462 4.470 0.001 0.000 0.219 54 S C 1.817 176.487 174.600 0.118 0.000 0.962 54 S CA 0.286 58.563 58.200 0.128 0.000 0.921 54 S CB -0.133 63.276 63.200 0.349 0.000 0.789 54 S HN 0.516 nan 8.310 nan 0.000 0.497 55 S N 3.569 119.054 115.700 -0.359 0.000 2.402 55 S HA -0.034 4.437 4.470 0.001 0.000 0.233 55 S C -0.788 173.862 174.600 0.082 0.000 1.030 55 S CA 1.572 59.655 58.200 -0.194 0.000 1.003 55 S CB -1.305 61.554 63.200 -0.569 0.000 0.813 55 S HN 0.506 nan 8.310 nan 0.000 0.477 56 P HA -0.081 nan 4.420 nan 0.000 0.215 56 P C 1.704 179.050 177.300 0.078 0.000 1.157 56 P CA 1.399 64.569 63.100 0.116 0.000 0.874 56 P CB -0.407 31.373 31.700 0.133 0.000 0.790 57 G N -1.791 107.097 108.800 0.147 0.000 2.408 57 G HA2 -0.217 3.744 3.960 0.001 0.000 0.217 57 G HA3 -0.217 3.744 3.960 0.001 0.000 0.217 57 G C 1.175 176.203 174.900 0.213 0.000 1.150 57 G CA 0.273 45.446 45.100 0.121 0.000 0.776 57 G HN 0.161 nan 8.290 nan 0.000 0.542 58 F N -0.488 119.621 119.950 0.264 0.000 2.259 58 F HA 0.105 4.633 4.527 0.001 0.000 0.298 58 F C 2.344 178.111 175.800 -0.056 0.000 1.088 58 F CA 0.597 58.730 58.000 0.221 0.000 1.358 58 F CB -0.213 38.931 39.000 0.239 0.000 1.040 58 F HN 0.294 nan 8.300 nan 0.000 0.505 59 W N 1.620 122.914 121.300 -0.011 0.000 2.379 59 W HA -0.206 4.454 4.660 0.001 0.000 0.307 59 W C 2.466 178.822 176.519 -0.271 0.000 1.200 59 W CA 1.540 58.797 57.345 -0.146 0.000 1.297 59 W CB -0.547 28.854 29.460 -0.099 0.000 1.140 59 W HN -0.011 nan 8.180 nan 0.000 0.507 60 R N 0.729 120.987 120.500 -0.404 0.000 2.096 60 R HA -0.102 4.239 4.340 0.001 0.000 0.235 60 R C 2.556 178.556 176.300 -0.500 0.000 1.127 60 R CA 2.254 57.972 56.100 -0.637 0.000 0.968 60 R CB -1.077 28.726 30.300 -0.829 0.000 0.861 60 R HN 0.211 nan 8.270 nan 0.000 0.440 61 G N 0.893 109.529 108.800 -0.272 0.000 2.440 61 G HA2 -0.330 3.631 3.960 0.001 0.000 0.218 61 G HA3 -0.330 3.631 3.960 0.001 0.000 0.218 61 G C 1.366 175.823 174.900 -0.739 0.000 1.154 61 G CA 0.981 45.987 45.100 -0.157 0.000 0.767 61 G HN 0.373 nan 8.290 nan 0.000 0.552 62 K N 0.554 120.190 120.400 -1.273 0.000 2.026 62 K HA -0.059 4.262 4.320 0.001 0.000 0.208 62 K C 2.494 178.690 176.600 -0.672 0.000 1.048 62 K CA 1.329 56.858 56.287 -1.262 0.000 0.929 62 K CB -0.184 31.717 32.500 -0.998 0.000 0.713 62 K HN 0.207 nan 8.250 nan 0.000 0.439 63 K N -0.237 119.716 120.400 -0.745 0.000 2.097 63 K HA -0.102 4.219 4.320 0.001 0.000 0.206 63 K C 2.111 178.443 176.600 -0.446 0.000 1.049 63 K CA 1.913 57.822 56.287 -0.629 0.000 0.933 63 K CB -0.122 31.894 32.500 -0.807 0.000 0.717 63 K HN 0.223 nan 8.250 nan 0.000 0.442 64 T N 0.056 114.338 114.554 -0.454 0.000 2.770 64 T HA -0.098 4.253 4.350 0.001 0.000 0.263 64 T C 1.490 175.863 174.700 -0.544 0.000 1.039 64 T CA 1.320 63.118 62.100 -0.502 0.000 1.142 64 T CB -0.194 68.322 68.868 -0.586 0.000 0.868 64 T HN 0.213 nan 8.240 nan 0.000 0.435 65 Y N 0.614 120.825 120.300 -0.149 0.000 2.522 65 Y HA 0.367 4.918 4.550 0.001 0.000 0.277 65 Y C 1.256 177.118 175.900 -0.064 0.000 1.104 65 Y CA -0.164 57.892 58.100 -0.074 0.000 1.260 65 Y CB 0.663 39.114 38.460 -0.016 0.000 1.151 65 Y HN -0.020 nan 8.280 nan 0.000 0.539 66 S N 1.061 116.773 115.700 0.020 0.000 2.486 66 S HA 0.175 4.646 4.470 0.001 0.000 0.144 66 S C -2.150 172.411 174.600 -0.065 0.000 1.542 66 S CA -0.811 57.407 58.200 0.030 0.000 1.262 66 S CB 0.803 64.103 63.200 0.167 0.000 1.462 66 S HN 0.057 nan 8.310 nan 0.000 0.381 67 P HA -0.128 nan 4.420 nan 0.000 0.218 67 P C 0.397 177.658 177.300 -0.065 0.000 1.148 67 P CA 1.284 64.296 63.100 -0.146 0.000 0.822 67 P CB 0.199 31.811 31.700 -0.148 0.000 0.784 68 D N -0.612 119.776 120.400 -0.021 0.000 2.327 68 D HA 0.023 4.664 4.640 0.001 0.000 0.205 68 D C 1.346 177.670 176.300 0.040 0.000 0.989 68 D CA 0.730 54.737 54.000 0.011 0.000 0.873 68 D CB 0.488 41.295 40.800 0.012 0.000 0.955 68 D HN 0.345 nan 8.370 nan 0.000 0.515 69 S N -0.568 115.167 115.700 0.059 0.000 2.903 69 S HA 0.335 4.806 4.470 0.001 0.000 0.314 69 S C -0.364 174.335 174.600 0.165 0.000 1.177 69 S CA -0.736 57.520 58.200 0.093 0.000 0.859 69 S CB 1.750 64.994 63.200 0.074 0.000 1.265 69 S HN -0.273 nan 8.310 nan 0.000 0.584 70 D N 0.412 120.898 120.400 0.143 0.000 2.463 70 D HA 0.251 4.892 4.640 0.001 0.000 0.224 70 D C -0.059 176.221 176.300 -0.035 0.000 1.174 70 D CA -0.000 54.073 54.000 0.122 0.000 0.829 70 D CB 0.020 40.846 40.800 0.044 0.000 0.993 70 D HN 0.392 nan 8.370 nan 0.000 0.497 71 D N 0.201 120.635 120.400 0.057 0.000 2.309 71 D HA -0.156 4.485 4.640 0.001 0.000 0.212 71 D C 1.952 178.240 176.300 -0.020 0.000 0.968 71 D CA 0.557 54.567 54.000 0.018 0.000 0.882 71 D CB -0.050 40.783 40.800 0.055 0.000 0.918 71 D HN 0.503 nan 8.370 nan 0.000 0.503 72 Y N 0.224 120.462 120.300 -0.104 0.000 2.333 72 Y HA -0.065 4.486 4.550 0.001 0.000 0.290 72 Y C 1.988 177.713 175.900 -0.292 0.000 1.144 72 Y CA 0.585 58.541 58.100 -0.241 0.000 1.228 72 Y CB -1.009 37.215 38.460 -0.393 0.000 0.985 72 Y HN -0.099 nan 8.280 nan 0.000 0.542 73 L N 0.490 121.174 121.223 -0.898 0.000 2.456 73 L HA -0.093 4.248 4.340 0.001 0.000 0.224 73 L C 1.555 178.526 176.870 0.168 0.000 1.148 73 L CA 1.383 55.959 54.840 -0.439 0.000 0.825 73 L CB -0.359 41.476 42.059 -0.374 0.000 0.937 73 L HN 0.285 nan 8.230 nan 0.000 0.450 74 K N -1.165 119.274 120.400 0.065 0.000 2.373 74 K HA 0.106 4.427 4.320 0.001 0.000 0.202 74 K C 0.353 177.038 176.600 0.141 0.000 1.025 74 K CA -0.226 56.157 56.287 0.159 0.000 1.115 74 K CB 0.247 32.793 32.500 0.076 0.000 0.858 74 K HN 0.034 nan 8.250 nan 0.000 0.525 75 N N 2.598 121.342 118.700 0.072 0.000 2.414 75 N HA 0.085 4.826 4.740 0.001 0.000 0.256 75 N C -1.801 173.722 175.510 0.021 0.000 1.029 75 N CA -1.931 51.110 53.050 -0.016 0.000 0.948 75 N CB 1.358 39.739 38.487 -0.176 0.000 1.102 75 N HN -0.097 nan 8.380 nan 0.000 0.496 76 P HA -0.104 nan 4.420 nan 0.000 0.220 76 P C 0.829 178.090 177.300 -0.064 0.000 1.148 76 P CA 0.809 63.957 63.100 0.080 0.000 0.803 76 P CB 0.325 32.046 31.700 0.035 0.000 0.782 77 A N -0.232 122.479 122.820 -0.182 0.000 1.930 77 A HA -0.170 4.150 4.320 0.001 0.000 0.217 77 A C 2.080 179.404 177.584 -0.433 0.000 1.175 77 A CA 1.168 53.051 52.037 -0.257 0.000 0.627 77 A CB -1.726 17.144 19.000 -0.218 0.000 0.815 77 A HN 0.164 nan 8.150 nan 0.000 0.443 78 F N -0.616 118.841 119.950 -0.821 0.000 2.102 78 F HA -0.142 4.386 4.527 0.002 0.000 0.298 78 F C 1.921 177.347 175.800 -0.623 0.000 1.105 78 F CA 1.340 58.856 58.000 -0.806 0.000 1.239 78 F CB -0.802 37.710 39.000 -0.812 0.000 0.991 78 F HN 0.376 nan 8.300 nan 0.000 0.474 79 W N 1.091 122.000 121.300 -0.651 0.000 2.342 79 W HA -0.158 4.503 4.660 0.001 0.000 0.297 79 W C 2.455 178.635 176.519 -0.565 0.000 1.213 79 W CA 0.993 57.932 57.345 -0.677 0.000 1.251 79 W CB -0.415 28.835 29.460 -0.349 0.000 1.136 79 W HN -0.010 nan 8.180 nan 0.000 0.526 80 E N 0.783 120.827 120.200 -0.260 0.000 2.058 80 E HA -0.196 4.155 4.350 0.001 0.000 0.194 80 E C 1.998 178.358 176.600 -0.400 0.000 0.997 80 E CA 1.325 57.567 56.400 -0.263 0.000 0.801 80 E CB -0.443 29.134 29.700 -0.206 0.000 0.746 80 E HN 0.287 nan 8.360 nan 0.000 0.450 81 K N 0.165 120.194 120.400 -0.618 0.000 2.057 81 K HA -0.090 4.231 4.320 0.001 0.000 0.206 81 K C 2.138 178.110 176.600 -1.047 0.000 1.050 81 K CA 0.738 56.425 56.287 -1.000 0.000 0.935 81 K CB -0.377 31.167 32.500 -1.593 0.000 0.715 81 K HN 0.100 nan 8.250 nan 0.000 0.439 82 M N 2.012 121.065 119.600 -0.911 0.000 2.132 82 M HA -0.074 4.407 4.480 0.001 0.000 0.263 82 M C 0.999 177.195 176.300 -0.173 0.000 1.065 82 M CA 1.598 56.589 55.300 -0.515 0.000 1.122 82 M CB -0.232 31.810 32.600 -0.930 0.000 1.365 82 M HN 0.012 nan 8.290 nan 0.000 0.411 83 N N 0.048 118.654 118.700 -0.157 0.000 2.398 83 N HA 0.049 4.790 4.740 0.001 0.000 0.188 83 N C -0.163 175.311 175.510 -0.061 0.000 1.122 83 N CA 0.420 53.454 53.050 -0.027 0.000 0.866 83 N CB -0.145 38.295 38.487 -0.078 0.000 0.970 83 N HN 0.442 nan 8.380 nan 0.000 0.462 84 N N -0.352 118.270 118.700 -0.129 0.000 2.553 84 N HA 0.256 4.997 4.740 0.001 0.000 0.298 84 N C 0.583 176.051 175.510 -0.070 0.000 1.596 84 N CA 0.108 53.099 53.050 -0.099 0.000 0.910 84 N CB 1.586 39.995 38.487 -0.130 0.000 1.336 84 N HN 0.259 nan 8.380 nan 0.000 0.497 85 G N -0.346 108.452 108.800 -0.004 0.000 3.505 85 G HA2 -0.160 3.801 3.960 0.001 0.000 0.210 85 G HA3 -0.160 3.801 3.960 0.001 0.000 0.210 85 G C 0.457 175.532 174.900 0.290 0.000 1.047 85 G CA -0.430 44.724 45.100 0.090 0.000 0.884 85 G HN 0.209 nan 8.290 nan 0.000 0.434 86 W N 2.616 123.971 121.300 0.091 0.000 2.421 86 W HA 0.207 4.868 4.660 0.001 0.000 0.270 86 W C 1.415 178.061 176.519 0.213 0.000 1.233 86 W CA 0.958 58.424 57.345 0.201 0.000 1.226 86 W CB -0.257 29.274 29.460 0.119 0.000 1.121 86 W HN 0.212 nan 8.180 nan 0.000 0.579 87 D N 0.061 120.654 120.400 0.321 0.000 2.378 87 D HA -0.103 4.538 4.640 0.001 0.000 0.227 87 D C 1.606 177.982 176.300 0.128 0.000 1.012 87 D CA 0.683 54.818 54.000 0.225 0.000 0.905 87 D CB 0.001 40.899 40.800 0.163 0.000 0.895 87 D HN 0.230 nan 8.370 nan 0.000 0.532 88 E N -0.338 119.903 120.200 0.068 0.000 2.268 88 E HA -0.092 4.259 4.350 0.001 0.000 0.195 88 E C 1.172 177.619 176.600 -0.255 0.000 0.995 88 E CA 0.437 56.752 56.400 -0.142 0.000 0.836 88 E CB -0.075 29.463 29.700 -0.270 0.000 0.763 88 E HN 0.401 nan 8.360 nan 0.000 0.491 89 F N 0.506 120.511 119.950 0.093 0.000 2.727 89 F HA 0.130 4.658 4.527 0.002 0.000 0.302 89 F C 0.900 176.770 175.800 0.116 0.000 1.097 89 F CA -0.053 57.994 58.000 0.079 0.000 1.330 89 F CB 0.395 39.419 39.000 0.039 0.000 1.084 89 F HN -0.331 nan 8.300 nan 0.000 0.578 90 S N 1.467 117.322 115.700 0.258 0.000 2.523 90 S HA 0.389 4.860 4.470 0.001 0.000 0.275 90 S C 0.078 174.799 174.600 0.200 0.000 1.281 90 S CA -0.336 58.011 58.200 0.246 0.000 1.050 90 S CB 0.471 63.802 63.200 0.218 0.000 0.937 90 S HN 0.016 nan 8.310 nan 0.000 0.492 91 I N 6.027 126.762 120.570 0.275 0.000 2.325 91 I HA 0.277 4.448 4.170 0.001 0.000 0.291 91 I C -1.970 174.261 176.117 0.190 0.000 1.019 91 I CA -2.419 59.001 61.300 0.200 0.000 1.302 91 I CB 1.095 39.221 38.000 0.209 0.000 1.401 91 I HN 0.327 nan 8.210 nan 0.000 0.485 92 P HA 0.111 nan 4.420 nan 0.000 0.271 92 P C -1.072 176.337 177.300 0.183 0.000 1.216 92 P CA -0.353 62.810 63.100 0.106 0.000 0.776 92 P CB 0.698 32.240 31.700 -0.264 0.000 0.881 93 K N 2.537 123.107 120.400 0.282 0.000 2.234 93 K HA 0.112 4.433 4.320 0.001 0.000 0.282 93 K C 1.395 178.101 176.600 0.177 0.000 1.039 93 K CA -0.522 55.884 56.287 0.197 0.000 0.928 93 K CB 0.879 33.478 32.500 0.164 0.000 1.039 93 K HN 0.358 nan 8.250 nan 0.000 0.470 94 E N 1.779 122.040 120.200 0.101 0.000 2.110 94 E HA -0.205 4.146 4.350 0.001 0.000 0.193 94 E C 1.852 178.454 176.600 0.004 0.000 0.988 94 E CA 1.297 57.739 56.400 0.069 0.000 0.804 94 E CB -0.219 29.519 29.700 0.064 0.000 0.745 94 E HN 0.760 nan 8.360 nan 0.000 0.458 95 A N 1.570 124.339 122.820 -0.086 0.000 1.908 95 A HA -0.134 4.187 4.320 0.001 0.000 0.218 95 A C 2.439 179.992 177.584 -0.051 0.000 1.181 95 A CA 2.220 54.202 52.037 -0.092 0.000 0.627 95 A CB -0.597 18.333 19.000 -0.117 0.000 0.818 95 A HN 0.278 nan 8.150 nan 0.000 0.445 96 A N -0.338 122.463 122.820 -0.030 0.000 1.898 96 A HA -0.148 4.173 4.320 0.001 0.000 0.216 96 A C 2.219 179.703 177.584 -0.168 0.000 1.181 96 A CA 1.453 53.403 52.037 -0.145 0.000 0.620 96 A CB -0.468 18.402 19.000 -0.216 0.000 0.819 96 A HN 0.559 nan 8.150 nan 0.000 0.442 97 R N -0.503 120.060 120.500 0.105 0.000 2.096 97 R HA -0.200 4.140 4.340 0.001 0.000 0.240 97 R C 2.475 178.819 176.300 0.074 0.000 1.139 97 R CA 1.934 58.167 56.100 0.222 0.000 0.952 97 R CB -0.399 30.055 30.300 0.257 0.000 0.854 97 R HN 0.697 nan 8.270 nan 0.000 0.436 98 Q N 0.314 120.133 119.800 0.031 0.000 2.124 98 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 98 Q C 2.263 178.250 176.000 -0.021 0.000 0.977 98 Q CA 1.150 56.957 55.803 0.006 0.000 0.850 98 Q CB -0.056 28.677 28.738 -0.008 0.000 0.901 98 Q HN 0.370 nan 8.270 nan 0.000 0.429 99 L N 0.117 121.311 121.223 -0.048 0.000 2.027 99 L HA -0.169 4.171 4.340 0.001 0.000 0.206 99 L C 2.311 179.227 176.870 0.075 0.000 1.074 99 L CA 0.931 55.754 54.840 -0.028 0.000 0.745 99 L CB -0.328 41.681 42.059 -0.084 0.000 0.898 99 L HN 0.236 nan 8.230 nan 0.000 0.433 100 I N -0.090 120.450 120.570 -0.050 0.000 2.226 100 I HA -0.306 3.865 4.170 0.001 0.000 0.245 100 I C 2.041 178.189 176.117 0.051 0.000 1.100 100 I CA 1.200 62.460 61.300 -0.067 0.000 1.374 100 I CB -0.362 37.446 38.000 -0.320 0.000 1.057 100 I HN 0.275 nan 8.210 nan 0.000 0.413 101 D N 0.407 120.835 120.400 0.046 0.000 2.117 101 D HA -0.202 4.439 4.640 0.001 0.000 0.197 101 D C 2.105 178.428 176.300 0.038 0.000 0.987 101 D CA 1.069 55.106 54.000 0.062 0.000 0.829 101 D CB -0.260 40.577 40.800 0.062 0.000 0.961 101 D HN 0.193 nan 8.370 nan 0.000 0.460 102 M N 0.300 119.895 119.600 -0.008 0.000 2.080 102 M HA -0.188 4.293 4.480 0.001 0.000 0.260 102 M C 1.763 178.011 176.300 -0.087 0.000 1.068 102 M CA 1.675 56.929 55.300 -0.077 0.000 1.109 102 M CB -0.454 32.050 32.600 -0.159 0.000 1.342 102 M HN 0.134 nan 8.290 nan 0.000 0.405 103 H N -0.708 118.407 119.070 0.076 0.000 2.428 103 H HA -0.022 4.534 4.556 0.001 0.000 0.296 103 H C 2.310 177.679 175.328 0.068 0.000 1.062 103 H CA 1.517 57.620 56.048 0.092 0.000 1.350 103 H CB -0.394 29.458 29.762 0.150 0.000 1.403 103 H HN 0.274 nan 8.280 nan 0.000 0.533 104 V N 1.183 121.193 119.914 0.160 0.000 2.343 104 V HA -0.238 3.883 4.120 0.001 0.000 0.247 104 V C 2.554 178.695 176.094 0.080 0.000 1.051 104 V CA 1.522 63.887 62.300 0.107 0.000 1.036 104 V CB -0.329 31.548 31.823 0.090 0.000 0.654 104 V HN 0.344 nan 8.190 nan 0.000 0.451 105 R N -0.241 120.296 120.500 0.061 0.000 2.105 105 R HA -0.148 4.193 4.340 0.001 0.000 0.239 105 R C 2.475 178.802 176.300 0.045 0.000 1.135 105 R CA 1.486 57.611 56.100 0.042 0.000 0.967 105 R CB -0.346 29.968 30.300 0.024 0.000 0.861 105 R HN 0.474 nan 8.270 nan 0.000 0.442 106 R N -0.748 119.786 120.500 0.057 0.000 2.189 106 R HA -0.026 4.315 4.340 0.001 0.000 0.218 106 R C 1.132 177.477 176.300 0.074 0.000 1.074 106 R CA 0.839 56.978 56.100 0.065 0.000 0.991 106 R CB 0.148 30.503 30.300 0.090 0.000 0.883 106 R HN 0.472 nan 8.270 nan 0.000 0.457 107 G N 1.451 110.300 108.800 0.082 0.000 2.130 107 G HA2 -0.189 3.772 3.960 0.001 0.000 0.216 107 G HA3 -0.189 3.772 3.960 0.001 0.000 0.216 107 G C -0.574 174.374 174.900 0.080 0.000 0.999 107 G CA -0.082 45.060 45.100 0.070 0.000 0.686 107 G HN 0.241 nan 8.290 nan 0.000 0.515 108 D N 0.682 121.151 120.400 0.115 0.000 2.362 108 D HA 0.449 5.090 4.640 0.001 0.000 0.242 108 D C 0.565 176.905 176.300 0.067 0.000 1.132 108 D CA 0.379 54.445 54.000 0.110 0.000 0.907 108 D CB 1.166 42.065 40.800 0.166 0.000 1.195 108 D HN 0.132 nan 8.370 nan 0.000 0.429 109 S N 0.819 116.551 115.700 0.053 0.000 2.489 109 S HA 0.349 4.820 4.470 0.001 0.000 0.277 109 S C 0.448 175.021 174.600 -0.044 0.000 1.230 109 S CA -0.588 57.605 58.200 -0.012 0.000 1.053 109 S CB 0.427 63.643 63.200 0.027 0.000 0.955 109 S HN 0.221 nan 8.310 nan 0.000 0.488 110 I N 3.742 124.218 120.570 -0.157 0.000 2.331 110 I HA 0.363 4.534 4.170 0.001 0.000 0.292 110 I C -0.932 174.943 176.117 -0.404 0.000 0.998 110 I CA -0.534 60.653 61.300 -0.188 0.000 1.267 110 I CB 0.701 38.590 38.000 -0.186 0.000 1.386 110 I HN 0.551 nan 8.210 nan 0.000 0.476 111 Y N 5.251 125.404 120.300 -0.246 0.000 2.468 111 Y HA 0.547 5.098 4.550 0.002 0.000 0.342 111 Y C -0.647 175.006 175.900 -0.413 0.000 1.021 111 Y CA -0.668 57.307 58.100 -0.209 0.000 1.079 111 Y CB 1.785 40.215 38.460 -0.049 0.000 1.226 111 Y HN 0.282 nan 8.280 nan 0.000 0.460 112 F N 1.700 121.775 119.950 0.208 0.000 2.460 112 F HA 0.578 5.106 4.527 0.001 0.000 0.341 112 F C -0.751 175.074 175.800 0.040 0.000 1.130 112 F CA -1.086 56.989 58.000 0.124 0.000 0.962 112 F CB 1.370 40.367 39.000 -0.005 0.000 1.171 112 F HN 0.028 nan 8.300 nan 0.000 0.436 113 V N 2.593 122.656 119.914 0.248 0.000 2.384 113 V HA 0.583 4.704 4.120 0.001 0.000 0.287 113 V C -0.096 176.058 176.094 0.100 0.000 1.020 113 V CA -0.466 61.888 62.300 0.089 0.000 0.850 113 V CB 1.666 33.567 31.823 0.130 0.000 0.987 113 V HN 0.790 nan 8.190 nan 0.000 0.436 114 T N 2.785 117.288 114.554 -0.084 0.000 2.908 114 T HA 0.578 4.928 4.350 0.001 0.000 0.290 114 T C 1.047 175.727 174.700 -0.034 0.000 1.034 114 T CA 0.313 62.386 62.100 -0.045 0.000 1.010 114 T CB 1.816 70.589 68.868 -0.159 0.000 1.068 114 T HN 0.792 nan 8.240 nan 0.000 0.481 115 G N 2.249 111.077 108.800 0.047 0.000 2.813 115 G HA2 0.107 4.068 3.960 0.001 0.000 0.209 115 G HA3 0.107 4.068 3.960 0.001 0.000 0.209 115 G C 0.677 175.565 174.900 -0.020 0.000 1.150 115 G CA -0.155 44.970 45.100 0.042 0.000 0.785 115 G HN 0.646 nan 8.290 nan 0.000 0.535 116 R N 0.691 121.184 120.500 -0.012 0.000 2.756 116 R HA 0.217 4.558 4.340 0.001 0.000 0.264 116 R C 0.058 176.044 176.300 -0.524 0.000 1.026 116 R CA 0.022 55.959 56.100 -0.271 0.000 1.121 116 R CB 0.369 30.753 30.300 0.141 0.000 0.999 116 R HN 0.090 nan 8.270 nan 0.000 0.449 117 S N 1.268 116.120 115.700 -1.413 0.000 2.580 117 S HA 0.016 4.487 4.470 0.001 0.000 0.274 117 S C 0.054 174.307 174.600 -0.579 0.000 1.329 117 S CA -0.527 57.094 58.200 -0.966 0.000 1.036 117 S CB 1.231 63.590 63.200 -1.402 0.000 0.919 117 S HN 0.420 nan 8.310 nan 0.000 0.515 118 Q N 1.591 121.174 119.800 -0.361 0.000 2.327 118 Q HA 0.339 4.680 4.340 0.001 0.000 0.254 118 Q C -0.231 175.519 176.000 -0.416 0.000 0.952 118 Q CA -0.211 55.330 55.803 -0.438 0.000 0.884 118 Q CB 0.504 29.110 28.738 -0.220 0.000 1.224 118 Q HN 0.754 nan 8.270 nan 0.000 0.422 119 T N -0.121 114.124 114.554 -0.515 0.000 2.930 119 T HA 0.282 4.633 4.350 0.001 0.000 0.290 119 T C 0.633 175.169 174.700 -0.274 0.000 1.052 119 T CA -0.974 60.931 62.100 -0.326 0.000 1.017 119 T CB 1.460 70.151 68.868 -0.296 0.000 1.137 119 T HN 0.765 nan 8.240 nan 0.000 0.511 120 K N 0.677 120.969 120.400 -0.179 0.000 2.059 120 K HA -0.112 4.209 4.320 0.001 0.000 0.212 120 K C 0.877 177.394 176.600 -0.139 0.000 1.050 120 K CA 1.930 58.137 56.287 -0.133 0.000 0.927 120 K CB -0.505 31.937 32.500 -0.096 0.000 0.714 120 K HN 0.896 nan 8.250 nan 0.000 0.447 121 T N -1.107 113.355 114.554 -0.153 0.000 2.916 121 T HA 0.503 4.854 4.350 0.001 0.000 0.292 121 T C -1.239 173.357 174.700 -0.173 0.000 1.064 121 T CA -1.007 61.013 62.100 -0.132 0.000 1.011 121 T CB 2.128 70.940 68.868 -0.092 0.000 1.152 121 T HN 0.280 nan 8.240 nan 0.000 0.510 122 E N -0.973 119.156 120.200 -0.119 0.000 2.378 122 E HA 0.471 4.822 4.350 0.001 0.000 0.283 122 E C -0.147 176.451 176.600 -0.004 0.000 0.979 122 E CA -0.857 55.490 56.400 -0.088 0.000 0.795 122 E CB 1.017 30.635 29.700 -0.137 0.000 1.221 122 E HN 0.670 nan 8.360 nan 0.000 0.428 123 T N -1.188 113.375 114.554 0.015 0.000 3.085 123 T HA 0.162 4.513 4.350 0.001 0.000 0.264 123 T C 1.231 175.956 174.700 0.041 0.000 1.019 123 T CA 0.366 62.478 62.100 0.021 0.000 0.910 123 T CB -0.051 68.818 68.868 0.002 0.000 1.059 123 T HN 0.227 nan 8.240 nan 0.000 0.542 124 V N 1.999 121.969 119.914 0.093 0.000 2.287 124 V HA -0.193 3.928 4.120 0.001 0.000 0.248 124 V C 2.902 178.997 176.094 0.002 0.000 1.053 124 V CA 2.238 64.587 62.300 0.082 0.000 1.027 124 V CB -1.070 30.860 31.823 0.179 0.000 0.646 124 V HN 0.531 nan 8.190 nan 0.000 0.447 125 S N -0.252 115.467 115.700 0.031 0.000 2.374 125 S HA -0.282 4.189 4.470 0.001 0.000 0.227 125 S C 2.034 176.616 174.600 -0.029 0.000 1.037 125 S CA 2.108 60.300 58.200 -0.013 0.000 1.024 125 S CB -0.339 62.888 63.200 0.045 0.000 0.861 125 S HN 0.568 nan 8.310 nan 0.000 0.456 126 K N 1.441 121.835 120.400 -0.009 0.000 2.031 126 K HA 0.002 4.323 4.320 0.001 0.000 0.205 126 K C 2.051 178.627 176.600 -0.039 0.000 1.049 126 K CA 1.810 58.088 56.287 -0.016 0.000 0.939 126 K CB -1.134 31.361 32.500 -0.007 0.000 0.717 126 K HN 0.230 nan 8.250 nan 0.000 0.438 127 T N 1.655 116.185 114.554 -0.041 0.000 2.699 127 T HA -0.133 4.218 4.350 0.001 0.000 0.268 127 T C 1.730 176.373 174.700 -0.094 0.000 1.036 127 T CA 1.730 63.793 62.100 -0.062 0.000 1.147 127 T CB -0.253 68.594 68.868 -0.034 0.000 0.862 127 T HN 0.124 nan 8.240 nan 0.000 0.446 128 L N 0.566 121.727 121.223 -0.103 0.000 2.027 128 L HA -0.051 4.289 4.340 0.001 0.000 0.206 128 L C 3.080 179.939 176.870 -0.018 0.000 1.074 128 L CA 1.264 56.043 54.840 -0.103 0.000 0.745 128 L CB -0.691 41.113 42.059 -0.426 0.000 0.898 128 L HN 0.235 nan 8.230 nan 0.000 0.433 129 A N -0.156 122.642 122.820 -0.037 0.000 1.933 129 A HA -0.225 4.096 4.320 0.001 0.000 0.218 129 A C 1.890 179.457 177.584 -0.028 0.000 1.175 129 A CA 2.040 54.084 52.037 0.012 0.000 0.628 129 A CB -0.485 18.526 19.000 0.019 0.000 0.814 129 A HN 0.376 nan 8.150 nan 0.000 0.444 130 D N 0.002 120.358 120.400 -0.075 0.000 2.103 130 D HA -0.101 4.540 4.640 0.001 0.000 0.199 130 D C 1.690 177.808 176.300 -0.303 0.000 0.978 130 D CA 1.009 54.940 54.000 -0.116 0.000 0.829 130 D CB -0.461 40.287 40.800 -0.086 0.000 0.981 130 D HN 0.329 nan 8.370 nan 0.000 0.464 131 N N -0.063 118.416 118.700 -0.369 0.000 2.166 131 N HA -0.102 4.638 4.740 0.001 0.000 0.186 131 N C 1.063 176.008 175.510 -0.942 0.000 1.019 131 N CA 0.679 53.345 53.050 -0.639 0.000 0.856 131 N CB -0.147 37.914 38.487 -0.710 0.000 0.993 131 N HN 0.187 nan 8.380 nan 0.000 0.426 132 F N 0.288 120.014 119.950 -0.374 0.000 2.664 132 F HA 0.222 4.749 4.527 0.001 0.000 0.303 132 F C 0.213 175.885 175.800 -0.214 0.000 1.092 132 F CA -0.340 57.487 58.000 -0.288 0.000 1.305 132 F CB -0.350 38.561 39.000 -0.148 0.000 1.054 132 F HN 0.018 nan 8.300 nan 0.000 0.565 133 H N 0.162 119.281 119.070 0.081 0.000 2.604 133 H HA -0.167 4.389 4.556 0.001 0.000 0.321 133 H C 0.134 175.512 175.328 0.082 0.000 1.132 133 H CA 0.374 56.458 56.048 0.060 0.000 1.129 133 H CB -2.026 27.761 29.762 0.042 0.000 1.526 133 H HN 0.277 nan 8.280 nan 0.000 0.415 134 I N 2.019 122.679 120.570 0.149 0.000 2.337 134 I HA 0.156 4.326 4.170 0.001 0.000 0.291 134 I C -1.505 174.669 176.117 0.094 0.000 1.046 134 I CA -1.625 59.750 61.300 0.126 0.000 1.324 134 I CB 0.880 38.957 38.000 0.129 0.000 1.409 134 I HN -0.112 nan 8.210 nan 0.000 0.494 135 P HA 0.006 nan 4.420 nan 0.000 0.267 135 P C 0.570 177.895 177.300 0.043 0.000 1.200 135 P CA -0.029 63.106 63.100 0.058 0.000 0.772 135 P CB 0.860 32.591 31.700 0.051 0.000 0.855 136 A N 3.024 125.864 122.820 0.034 0.000 1.978 136 A HA -0.178 4.143 4.320 0.001 0.000 0.220 136 A C 2.097 179.689 177.584 0.014 0.000 1.170 136 A CA 2.065 54.116 52.037 0.024 0.000 0.636 136 A CB -1.511 17.502 19.000 0.022 0.000 0.810 136 A HN 0.576 nan 8.150 nan 0.000 0.448 137 A N 0.240 123.071 122.820 0.018 0.000 1.972 137 A HA -0.180 4.140 4.320 0.001 0.000 0.219 137 A C 1.720 179.305 177.584 0.002 0.000 1.169 137 A CA 1.872 53.917 52.037 0.013 0.000 0.635 137 A CB -0.550 18.462 19.000 0.020 0.000 0.810 137 A HN 0.663 nan 8.150 nan 0.000 0.446 138 N N -1.993 116.710 118.700 0.005 0.000 2.356 138 N HA 0.206 4.947 4.740 0.001 0.000 0.178 138 N C 0.379 175.857 175.510 -0.055 0.000 1.075 138 N CA 0.049 53.091 53.050 -0.013 0.000 0.889 138 N CB -0.009 38.490 38.487 0.020 0.000 0.999 138 N HN 0.464 nan 8.380 nan 0.000 0.464 139 M N 1.075 120.661 119.600 -0.024 0.000 2.242 139 M HA 0.223 4.704 4.480 0.001 0.000 0.344 139 M C -1.089 175.160 176.300 -0.084 0.000 1.140 139 M CA 0.127 55.418 55.300 -0.016 0.000 1.160 139 M CB 0.502 33.125 32.600 0.039 0.000 1.491 139 M HN 0.024 nan 8.290 nan 0.000 0.459 140 N N 3.765 122.412 118.700 -0.089 0.000 2.264 140 N HA 0.473 5.214 4.740 0.001 0.000 0.288 140 N C -2.902 172.617 175.510 0.015 0.000 1.094 140 N CA -1.018 51.953 53.050 -0.132 0.000 0.817 140 N CB 2.030 40.227 38.487 -0.483 0.000 1.604 140 N HN 0.481 nan 8.380 nan 0.000 0.473 141 P HA 0.008 nan 4.420 nan 0.000 0.266 141 P C 0.088 177.441 177.300 0.088 0.000 1.195 141 P CA -0.091 63.054 63.100 0.076 0.000 0.768 141 P CB 0.755 32.499 31.700 0.073 0.000 0.838 142 V N 4.555 124.513 119.914 0.074 0.000 2.788 142 V HA -0.068 4.053 4.120 0.001 0.000 0.307 142 V C 1.098 177.098 176.094 -0.156 0.000 1.069 142 V CA 0.526 62.794 62.300 -0.055 0.000 1.173 142 V CB -0.275 31.380 31.823 -0.280 0.000 0.925 142 V HN 0.354 nan 8.190 nan 0.000 0.492 143 I N 5.427 125.832 120.570 -0.275 0.000 2.307 143 I HA 0.288 4.459 4.170 0.001 0.000 0.289 143 I C -0.587 175.215 176.117 -0.525 0.000 1.021 143 I CA -0.094 60.942 61.300 -0.439 0.000 1.224 143 I CB 0.557 38.169 38.000 -0.647 0.000 1.376 143 I HN 0.430 nan 8.210 nan 0.000 0.470 144 F N 5.324 125.091 119.950 -0.305 0.000 2.462 144 F HA 0.281 4.808 4.527 0.001 0.000 0.354 144 F C 1.331 176.979 175.800 -0.253 0.000 1.192 144 F CA -0.278 57.582 58.000 -0.233 0.000 1.173 144 F CB 0.927 39.807 39.000 -0.200 0.000 1.402 144 F HN 0.558 nan 8.300 nan 0.000 0.595 145 A N 2.742 125.471 122.820 -0.152 0.000 2.167 145 A HA 0.424 4.745 4.320 0.001 0.000 0.214 145 A C 1.620 179.234 177.584 0.049 0.000 1.151 145 A CA 0.706 52.730 52.037 -0.023 0.000 0.735 145 A CB -1.002 18.005 19.000 0.012 0.000 0.802 145 A HN 1.012 nan 8.150 nan 0.000 0.467 146 G N -1.023 107.768 108.800 -0.014 0.000 2.750 146 G HA2 -0.097 3.864 3.960 0.001 0.000 0.228 146 G HA3 -0.097 3.864 3.960 0.001 0.000 0.228 146 G C -0.770 174.126 174.900 -0.007 0.000 1.367 146 G CA 0.059 45.126 45.100 -0.054 0.000 0.871 146 G HN 0.545 nan 8.290 nan 0.000 0.560 147 D N -0.073 120.324 120.400 -0.005 0.000 2.686 147 D HA 0.574 5.215 4.640 0.001 0.000 0.249 147 D C -0.420 175.901 176.300 0.035 0.000 1.260 147 D CA -0.545 53.476 54.000 0.034 0.000 0.910 147 D CB 1.658 42.493 40.800 0.057 0.000 1.323 147 D HN 0.471 nan 8.370 nan 0.000 0.561 148 K N 3.107 123.530 120.400 0.038 0.000 2.203 148 K HA 0.651 4.972 4.320 0.001 0.000 0.251 148 K C -2.709 173.912 176.600 0.035 0.000 0.944 148 K CA -1.944 54.362 56.287 0.032 0.000 0.829 148 K CB 1.511 34.027 32.500 0.026 0.000 1.125 148 K HN 0.109 nan 8.250 nan 0.000 0.430 149 P HA 0.229 nan 4.420 nan 0.000 0.281 149 P C -1.081 176.234 177.300 0.026 0.000 1.252 149 P CA 0.066 63.186 63.100 0.034 0.000 0.778 149 P CB 0.877 32.597 31.700 0.033 0.000 0.895 150 E N -0.523 119.693 120.200 0.027 0.000 3.070 150 E HA -0.236 4.115 4.350 0.001 0.000 0.285 150 E C -0.182 176.424 176.600 0.011 0.000 0.972 150 E CA 1.003 57.415 56.400 0.019 0.000 0.915 150 E CB -1.678 28.032 29.700 0.016 0.000 1.466 150 E HN 0.678 nan 8.360 nan 0.000 0.432 151 Q N -0.030 119.778 119.800 0.013 0.000 2.386 151 Q HA 0.328 4.669 4.340 0.001 0.000 0.274 151 Q C -1.441 174.564 176.000 0.008 0.000 1.011 151 Q CA -0.591 55.214 55.803 0.003 0.000 0.867 151 Q CB 1.445 30.183 28.738 0.001 0.000 1.409 151 Q HN 0.014 nan 8.270 nan 0.000 0.395 152 N N 1.540 120.236 118.700 -0.006 0.000 2.527 152 N HA 0.087 4.828 4.740 0.001 0.000 0.236 152 N C 0.628 176.137 175.510 -0.002 0.000 0.999 152 N CA 0.320 53.367 53.050 -0.005 0.000 0.935 152 N CB 1.322 39.791 38.487 -0.030 0.000 1.132 152 N HN 0.792 nan 8.380 nan 0.000 0.511 153 T N 1.068 115.642 114.554 0.034 0.000 2.897 153 T HA -0.113 4.238 4.350 0.001 0.000 0.271 153 T C 1.485 176.268 174.700 0.138 0.000 1.084 153 T CA 1.006 63.154 62.100 0.079 0.000 1.123 153 T CB 0.042 68.976 68.868 0.110 0.000 0.865 153 T HN 0.450 nan 8.240 nan 0.000 0.496 154 R N 0.548 121.089 120.500 0.068 0.000 2.153 154 R HA 0.150 4.491 4.340 0.001 0.000 0.218 154 R C 2.497 178.761 176.300 -0.060 0.000 1.072 154 R CA 0.693 56.816 56.100 0.037 0.000 0.990 154 R CB -0.641 29.589 30.300 -0.116 0.000 0.889 154 R HN 0.285 nan 8.270 nan 0.000 0.452 155 V N 1.773 121.621 119.914 -0.109 0.000 2.252 155 V HA -0.358 3.763 4.120 0.001 0.000 0.249 155 V C 2.620 178.600 176.094 -0.190 0.000 1.056 155 V CA 2.256 64.460 62.300 -0.160 0.000 1.022 155 V CB -0.688 31.053 31.823 -0.136 0.000 0.641 155 V HN 0.428 nan 8.190 nan 0.000 0.445 156 Q N -1.093 118.561 119.800 -0.243 0.000 2.112 156 Q HA -0.279 4.062 4.340 0.001 0.000 0.206 156 Q C 2.089 177.809 176.000 -0.467 0.000 0.987 156 Q CA 2.681 58.238 55.803 -0.409 0.000 0.858 156 Q CB -0.276 28.106 28.738 -0.592 0.000 0.905 156 Q HN 0.768 nan 8.270 nan 0.000 0.420 157 W N 0.685 121.888 121.300 -0.163 0.000 2.388 157 W HA -0.052 4.609 4.660 0.002 0.000 0.294 157 W C 2.143 178.506 176.519 -0.260 0.000 1.212 157 W CA 0.402 57.633 57.345 -0.189 0.000 1.271 157 W CB -0.211 29.150 29.460 -0.165 0.000 1.126 157 W HN 0.135 nan 8.180 nan 0.000 0.535 158 L N 0.108 121.267 121.223 -0.106 0.000 2.083 158 L HA -0.227 4.114 4.340 0.001 0.000 0.209 158 L C 2.445 179.204 176.870 -0.184 0.000 1.083 158 L CA 1.340 56.053 54.840 -0.213 0.000 0.752 158 L CB -1.098 40.771 42.059 -0.317 0.000 0.899 158 L HN 0.142 nan 8.230 nan 0.000 0.433 159 Q N 0.095 119.789 119.800 -0.178 0.000 1.990 159 Q HA -0.199 4.141 4.340 0.001 0.000 0.200 159 Q C 2.136 178.045 176.000 -0.151 0.000 0.980 159 Q CA 1.406 57.113 55.803 -0.160 0.000 0.832 159 Q CB -0.126 28.513 28.738 -0.165 0.000 0.897 159 Q HN 0.492 nan 8.270 nan 0.000 0.427 160 E N 0.465 120.560 120.200 -0.174 0.000 2.118 160 E HA -0.153 4.198 4.350 0.001 0.000 0.195 160 E C 1.502 178.033 176.600 -0.116 0.000 0.992 160 E CA 0.742 57.052 56.400 -0.149 0.000 0.804 160 E CB 0.189 29.770 29.700 -0.197 0.000 0.741 160 E HN 0.080 nan 8.360 nan 0.000 0.458 161 K N 0.616 120.921 120.400 -0.159 0.000 2.404 161 K HA 0.004 4.325 4.320 0.001 0.000 0.194 161 K C 0.265 176.747 176.600 -0.197 0.000 1.023 161 K CA -0.006 56.132 56.287 -0.248 0.000 1.094 161 K CB -0.132 31.988 32.500 -0.634 0.000 0.841 161 K HN 0.047 nan 8.250 nan 0.000 0.523 162 N N 1.300 119.913 118.700 -0.145 0.000 2.714 162 N HA -0.198 4.543 4.740 0.001 0.000 0.252 162 N C -0.855 174.593 175.510 -0.103 0.000 1.014 162 N CA 0.388 53.374 53.050 -0.105 0.000 0.735 162 N CB -1.369 37.080 38.487 -0.063 0.000 0.924 162 N HN 0.236 nan 8.380 nan 0.000 0.540 163 M N 0.259 119.773 119.600 -0.143 0.000 2.219 163 M HA 0.093 4.574 4.480 0.001 0.000 0.353 163 M C 1.444 177.688 176.300 -0.093 0.000 1.304 163 M CA -0.053 55.179 55.300 -0.113 0.000 1.115 163 M CB 0.733 33.255 32.600 -0.130 0.000 1.664 163 M HN 0.069 nan 8.290 nan 0.000 0.459 164 R N 2.577 123.032 120.500 -0.075 0.000 2.265 164 R HA 0.436 4.777 4.340 0.001 0.000 0.194 164 R C 0.109 176.346 176.300 -0.105 0.000 0.931 164 R CA 0.555 56.611 56.100 -0.074 0.000 1.032 164 R CB -0.045 30.229 30.300 -0.044 0.000 0.980 164 R HN 0.613 nan 8.270 nan 0.000 0.497 165 I N -0.166 120.316 120.570 -0.147 0.000 2.722 165 I HA 0.335 4.506 4.170 0.001 0.000 0.295 165 I C -1.446 174.504 176.117 -0.279 0.000 1.161 165 I CA -1.111 60.028 61.300 -0.268 0.000 1.032 165 I CB 2.765 40.537 38.000 -0.381 0.000 1.244 165 I HN -0.239 nan 8.210 nan 0.000 0.421 166 F N 5.512 125.132 119.950 -0.551 0.000 2.557 166 F HA 0.552 5.080 4.527 0.001 0.000 0.316 166 F C -1.516 173.964 175.800 -0.534 0.000 1.141 166 F CA -0.700 57.017 58.000 -0.471 0.000 0.922 166 F CB 1.255 40.100 39.000 -0.258 0.000 1.194 166 F HN 0.179 nan 8.300 nan 0.000 0.443 167 Y N 3.588 123.316 120.300 -0.953 0.000 2.330 167 Y HA 0.743 5.294 4.550 0.001 0.000 0.336 167 Y C 0.602 176.068 175.900 -0.724 0.000 1.036 167 Y CA -0.703 56.985 58.100 -0.687 0.000 1.125 167 Y CB 1.921 39.993 38.460 -0.647 0.000 1.194 167 Y HN 0.778 nan 8.280 nan 0.000 0.469 168 G N 1.028 109.703 108.800 -0.208 0.000 2.646 168 G HA2 0.259 4.220 3.960 0.001 0.000 0.291 168 G HA3 0.259 4.220 3.960 0.001 0.000 0.291 168 G C -0.805 174.106 174.900 0.019 0.000 1.445 168 G CA -0.738 44.294 45.100 -0.113 0.000 0.814 168 G HN 0.547 nan 8.290 nan 0.000 0.495 169 D N -1.124 119.315 120.400 0.065 0.000 2.423 169 D HA 0.107 4.748 4.640 0.001 0.000 0.208 169 D C 0.734 177.082 176.300 0.080 0.000 1.068 169 D CA 0.209 54.257 54.000 0.081 0.000 0.860 169 D CB 0.539 41.399 40.800 0.100 0.000 0.992 169 D HN 0.190 nan 8.370 nan 0.000 0.504 170 S N 0.893 116.653 115.700 0.100 0.000 2.654 170 S HA 0.151 4.622 4.470 0.001 0.000 0.283 170 S C 0.491 175.161 174.600 0.116 0.000 1.180 170 S CA -0.648 57.613 58.200 0.102 0.000 1.021 170 S CB 2.107 65.394 63.200 0.145 0.000 1.018 170 S HN -0.035 nan 8.310 nan 0.000 0.532 171 D N 2.300 122.784 120.400 0.139 0.000 2.123 171 D HA -0.144 4.496 4.640 0.001 0.000 0.196 171 D C 1.793 178.112 176.300 0.031 0.000 0.992 171 D CA 1.124 55.241 54.000 0.194 0.000 0.833 171 D CB -0.353 40.642 40.800 0.326 0.000 0.954 171 D HN 0.651 nan 8.370 nan 0.000 0.455 172 N N 1.006 119.744 118.700 0.064 0.000 2.453 172 N HA -0.158 4.583 4.740 0.001 0.000 0.183 172 N C 0.827 176.366 175.510 0.048 0.000 1.041 172 N CA 0.898 53.965 53.050 0.030 0.000 0.900 172 N CB -0.201 38.328 38.487 0.069 0.000 0.961 172 N HN 0.126 nan 8.380 nan 0.000 0.443 173 D N 0.829 121.301 120.400 0.120 0.000 2.137 173 D HA 0.006 4.646 4.640 0.001 0.000 0.202 173 D C 1.982 178.391 176.300 0.183 0.000 0.970 173 D CA 0.462 54.627 54.000 0.274 0.000 0.837 173 D CB 0.164 41.126 40.800 0.270 0.000 0.981 173 D HN 0.227 nan 8.370 nan 0.000 0.475 174 I N 1.521 122.101 120.570 0.017 0.000 2.286 174 I HA -0.153 4.018 4.170 0.001 0.000 0.245 174 I C 2.578 178.539 176.117 -0.260 0.000 1.104 174 I CA 1.144 62.385 61.300 -0.098 0.000 1.397 174 I CB -1.565 36.359 38.000 -0.127 0.000 1.072 174 I HN 0.052 nan 8.210 nan 0.000 0.417 175 T N -0.392 113.929 114.554 -0.388 0.000 2.915 175 T HA 0.005 4.356 4.350 0.001 0.000 0.269 175 T C 2.040 176.610 174.700 -0.217 0.000 1.071 175 T CA 1.017 62.874 62.100 -0.405 0.000 1.132 175 T CB -0.379 68.252 68.868 -0.396 0.000 0.878 175 T HN 0.257 nan 8.240 nan 0.000 0.479 176 A N 1.921 124.646 122.820 -0.158 0.000 1.898 176 A HA 0.377 4.698 4.320 0.001 0.000 0.216 176 A C 2.840 180.317 177.584 -0.179 0.000 1.181 176 A CA 1.720 53.659 52.037 -0.163 0.000 0.620 176 A CB -1.411 17.474 19.000 -0.192 0.000 0.819 176 A HN 0.722 nan 8.150 nan 0.000 0.442 177 A N -0.187 122.550 122.820 -0.139 0.000 1.902 177 A HA -0.167 4.154 4.320 0.001 0.000 0.217 177 A C 2.243 179.757 177.584 -0.117 0.000 1.181 177 A CA 1.628 53.596 52.037 -0.116 0.000 0.623 177 A CB -0.462 18.521 19.000 -0.028 0.000 0.818 177 A HN 0.542 nan 8.150 nan 0.000 0.443 178 R N -0.301 120.122 120.500 -0.129 0.000 2.081 178 R HA -0.121 4.220 4.340 0.001 0.000 0.235 178 R C 1.648 177.885 176.300 -0.106 0.000 1.131 178 R CA 1.501 57.531 56.100 -0.116 0.000 0.960 178 R CB -0.402 29.810 30.300 -0.147 0.000 0.856 178 R HN 0.462 nan 8.270 nan 0.000 0.436 179 D N -0.068 120.260 120.400 -0.120 0.000 2.182 179 D HA -0.150 4.490 4.640 0.001 0.000 0.201 179 D C 1.551 177.791 176.300 -0.100 0.000 0.986 179 D CA 1.048 54.986 54.000 -0.103 0.000 0.847 179 D CB -0.187 40.548 40.800 -0.109 0.000 0.942 179 D HN 0.300 nan 8.370 nan 0.000 0.467 180 C N -0.594 118.637 119.300 -0.115 0.000 2.594 180 C HA 0.350 4.811 4.460 0.001 0.000 0.265 180 C C 1.784 176.719 174.990 -0.093 0.000 1.351 180 C CA 0.352 59.303 59.018 -0.113 0.000 1.744 180 C CB -0.656 26.999 27.740 -0.141 0.000 1.890 180 C HN 0.548 nan 8.230 nan 0.000 0.551 181 G N 1.608 110.358 108.800 -0.083 0.000 2.147 181 G HA2 -0.235 3.725 3.960 0.001 0.000 0.244 181 G HA3 -0.235 3.725 3.960 0.001 0.000 0.244 181 G C -0.029 174.831 174.900 -0.067 0.000 1.005 181 G CA 0.579 45.638 45.100 -0.067 0.000 0.713 181 G HN 0.733 nan 8.290 nan 0.000 0.515 182 I N -3.688 116.834 120.570 -0.080 0.000 3.100 182 I HA 0.790 4.961 4.170 0.001 0.000 0.312 182 I C 0.509 176.577 176.117 -0.082 0.000 1.063 182 I CA -1.903 59.349 61.300 -0.081 0.000 1.031 182 I CB 1.359 39.303 38.000 -0.094 0.000 1.243 182 I HN -0.015 nan 8.210 nan 0.000 0.483 183 R N 1.629 122.073 120.500 -0.094 0.000 2.291 183 R HA 0.377 4.718 4.340 0.001 0.000 0.333 183 R C -0.228 175.982 176.300 -0.150 0.000 1.082 183 R CA -0.049 55.985 56.100 -0.111 0.000 0.948 183 R CB 0.312 30.541 30.300 -0.117 0.000 1.009 183 R HN 0.965 nan 8.270 nan 0.000 0.460 184 G N 5.594 114.326 108.800 -0.113 0.000 2.319 184 G HA2 0.453 4.413 3.960 0.001 0.000 0.308 184 G HA3 0.453 4.413 3.960 0.001 0.000 0.308 184 G C -0.390 174.430 174.900 -0.134 0.000 1.117 184 G CA -0.616 44.420 45.100 -0.107 0.000 0.903 184 G HN 0.565 nan 8.290 nan 0.000 0.436 185 I N 1.676 122.123 120.570 -0.206 0.000 2.406 185 I HA 0.378 4.548 4.170 0.001 0.000 0.290 185 I C 0.185 176.290 176.117 -0.020 0.000 0.999 185 I CA -1.045 60.185 61.300 -0.117 0.000 1.124 185 I CB 2.223 40.152 38.000 -0.119 0.000 1.289 185 I HN 0.369 nan 8.210 nan 0.000 0.441 186 R N 6.115 126.618 120.500 0.005 0.000 2.357 186 R HA 0.522 4.863 4.340 0.001 0.000 0.296 186 R C -1.079 175.263 176.300 0.070 0.000 1.052 186 R CA -0.135 55.984 56.100 0.032 0.000 0.988 186 R CB 0.625 30.933 30.300 0.012 0.000 1.025 186 R HN 0.450 nan 8.270 nan 0.000 0.469 187 I N 5.849 126.466 120.570 0.079 0.000 2.433 187 I HA 0.253 4.423 4.170 0.001 0.000 0.292 187 I C -0.153 176.024 176.117 0.099 0.000 1.001 187 I CA -0.846 60.511 61.300 0.093 0.000 1.119 187 I CB 1.650 39.704 38.000 0.089 0.000 1.289 187 I HN 0.612 nan 8.210 nan 0.000 0.438 188 L N 5.613 126.908 121.223 0.119 0.000 2.410 188 L HA 0.270 4.611 4.340 0.001 0.000 0.273 188 L C 0.891 177.836 176.870 0.126 0.000 1.152 188 L CA -0.185 54.733 54.840 0.130 0.000 0.855 188 L CB 0.192 42.350 42.059 0.166 0.000 1.129 188 L HN 0.523 nan 8.230 nan 0.000 0.463 189 R N 3.067 123.638 120.500 0.118 0.000 2.340 189 R HA 0.437 4.778 4.340 0.001 0.000 0.300 189 R C -0.106 176.288 176.300 0.157 0.000 1.069 189 R CA -0.513 55.670 56.100 0.138 0.000 0.984 189 R CB 0.969 31.328 30.300 0.097 0.000 1.003 189 R HN 0.745 nan 8.270 nan 0.000 0.459 190 A N 3.479 126.429 122.820 0.218 0.000 2.531 190 A HA 0.209 4.530 4.320 0.001 0.000 0.236 190 A C 1.214 178.904 177.584 0.177 0.000 1.062 190 A CA 0.567 52.724 52.037 0.199 0.000 0.760 190 A CB 0.363 19.499 19.000 0.227 0.000 0.995 190 A HN 1.018 nan 8.150 nan 0.000 0.501 191 A N 2.086 124.973 122.820 0.113 0.000 2.019 191 A HA -0.139 4.182 4.320 0.001 0.000 0.219 191 A C 1.515 179.156 177.584 0.096 0.000 1.164 191 A CA 1.695 53.783 52.037 0.085 0.000 0.644 191 A CB -0.574 18.456 19.000 0.051 0.000 0.805 191 A HN 1.019 nan 8.150 nan 0.000 0.449 192 N N -0.263 118.510 118.700 0.121 0.000 2.322 192 N HA 0.046 4.787 4.740 0.001 0.000 0.194 192 N C 0.399 176.097 175.510 0.314 0.000 1.126 192 N CA 0.626 53.763 53.050 0.145 0.000 0.845 192 N CB -0.612 37.911 38.487 0.061 0.000 0.976 192 N HN 0.199 nan 8.380 nan 0.000 0.475 193 S N 0.276 116.197 115.700 0.369 0.000 2.573 193 S HA 0.078 4.549 4.470 0.001 0.000 0.277 193 S C 1.281 175.964 174.600 0.138 0.000 1.346 193 S CA 0.123 58.486 58.200 0.271 0.000 1.034 193 S CB 0.423 63.762 63.200 0.231 0.000 0.879 193 S HN 0.493 nan 8.310 nan 0.000 0.528 194 T N 1.830 116.434 114.554 0.083 0.000 3.107 194 T HA 0.101 4.451 4.350 0.001 0.000 0.249 194 T C 0.269 175.097 174.700 0.214 0.000 1.096 194 T CA 0.023 62.195 62.100 0.121 0.000 1.012 194 T CB -0.286 68.674 68.868 0.154 0.000 0.977 194 T HN 0.590 nan 8.240 nan 0.000 0.527 195 Y N 3.260 123.572 120.300 0.020 0.000 2.650 195 Y HA 0.483 5.034 4.550 0.001 0.000 0.343 195 Y C -0.254 175.673 175.900 0.044 0.000 1.078 195 Y CA -2.111 56.001 58.100 0.021 0.000 1.356 195 Y CB -0.253 38.184 38.460 -0.039 0.000 1.204 195 Y HN -0.012 nan 8.280 nan 0.000 0.508 196 K N 5.835 126.334 120.400 0.165 0.000 2.281 196 K HA 0.544 4.865 4.320 0.001 0.000 0.242 196 K C -2.303 174.300 176.600 0.005 0.000 0.971 196 K CA -1.704 54.599 56.287 0.026 0.000 0.834 196 K CB 1.130 33.669 32.500 0.064 0.000 1.181 196 K HN 0.471 nan 8.250 nan 0.000 0.435 197 P HA 0.294 nan 4.420 nan 0.000 0.276 197 P C -0.247 176.997 177.300 -0.095 0.000 1.252 197 P CA -0.547 62.530 63.100 -0.039 0.000 0.802 197 P CB 0.638 32.327 31.700 -0.017 0.000 1.035 198 L N 2.241 123.434 121.223 -0.051 0.000 2.456 198 L HA 0.191 4.532 4.340 0.001 0.000 0.272 198 L C -1.394 175.442 176.870 -0.056 0.000 1.189 198 L CA -1.535 53.274 54.840 -0.051 0.000 0.846 198 L CB -0.303 41.757 42.059 0.002 0.000 1.111 198 L HN 0.373 nan 8.230 nan 0.000 0.475 199 P HA 0.091 nan 4.420 nan 0.000 0.276 199 P C -1.288 176.003 177.300 -0.014 0.000 1.252 199 P CA -0.654 62.424 63.100 -0.036 0.000 0.802 199 P CB 0.762 32.448 31.700 -0.022 0.000 1.035 200 Q N 0.290 120.075 119.800 -0.025 0.000 2.490 200 Q HA 0.388 4.729 4.340 0.001 0.000 0.226 200 Q C -0.003 175.968 176.000 -0.049 0.000 1.132 200 Q CA -0.286 55.491 55.803 -0.042 0.000 0.928 200 Q CB 0.506 29.197 28.738 -0.079 0.000 1.299 200 Q HN 0.478 nan 8.270 nan 0.000 0.528 201 A N 0.904 123.705 122.820 -0.033 0.000 2.524 201 A HA 0.431 4.752 4.320 0.001 0.000 0.250 201 A C 1.268 178.769 177.584 -0.137 0.000 1.078 201 A CA 0.890 52.894 52.037 -0.055 0.000 0.761 201 A CB -0.093 18.876 19.000 -0.052 0.000 1.012 201 A HN 0.933 nan 8.150 nan 0.000 0.500 202 G N 0.777 109.509 108.800 -0.113 0.000 2.176 202 G HA2 0.040 4.001 3.960 0.001 0.000 0.232 202 G HA3 0.040 4.001 3.960 0.001 0.000 0.232 202 G C 1.009 175.827 174.900 -0.137 0.000 0.986 202 G CA 0.748 45.760 45.100 -0.146 0.000 0.643 202 G HN 1.997 nan 8.290 nan 0.000 0.522 203 A N -0.723 121.984 122.820 -0.189 0.000 2.216 203 A HA 0.503 4.824 4.320 0.001 0.000 0.214 203 A C 1.411 178.596 177.584 -0.666 0.000 1.160 203 A CA 1.697 53.481 52.037 -0.422 0.000 0.725 203 A CB -0.365 18.306 19.000 -0.549 0.000 0.784 203 A HN 0.789 nan 8.150 nan 0.000 0.472 204 F N -1.666 118.260 119.950 -0.040 0.000 2.724 204 F HA 0.402 4.930 4.527 0.002 0.000 0.310 204 F C 1.584 177.366 175.800 -0.030 0.000 1.107 204 F CA 0.170 58.152 58.000 -0.029 0.000 1.218 204 F CB 0.379 39.364 39.000 -0.024 0.000 1.042 204 F HN 0.254 nan 8.300 nan 0.000 0.540 205 G N 0.750 109.580 108.800 0.050 0.000 2.148 205 G HA2 -0.275 3.686 3.960 0.001 0.000 0.254 205 G HA3 -0.275 3.686 3.960 0.001 0.000 0.254 205 G C 0.319 175.252 174.900 0.056 0.000 0.981 205 G CA 0.409 45.530 45.100 0.035 0.000 0.670 205 G HN 0.404 nan 8.290 nan 0.000 0.528 206 E N 0.966 121.199 120.200 0.056 0.000 2.371 206 E HA 0.367 4.718 4.350 0.001 0.000 0.257 206 E C 0.053 176.609 176.600 -0.073 0.000 1.134 206 E CA -0.411 55.996 56.400 0.012 0.000 0.919 206 E CB 0.872 30.589 29.700 0.029 0.000 1.025 206 E HN 0.491 nan 8.360 nan 0.000 0.438 207 E N 0.126 120.235 120.200 -0.151 0.000 2.373 207 E HA 0.283 4.634 4.350 0.001 0.000 0.267 207 E C -0.739 175.760 176.600 -0.169 0.000 1.032 207 E CA -0.375 55.848 56.400 -0.294 0.000 0.889 207 E CB 1.415 30.912 29.700 -0.338 0.000 0.984 207 E HN 0.252 nan 8.360 nan 0.000 0.425 208 V N 4.387 124.195 119.914 -0.177 0.000 2.531 208 V HA 0.284 4.405 4.120 0.001 0.000 0.301 208 V C -0.066 176.104 176.094 0.127 0.000 1.034 208 V CA -0.739 61.506 62.300 -0.093 0.000 0.865 208 V CB 1.435 33.042 31.823 -0.360 0.000 0.995 208 V HN 0.571 nan 8.190 nan 0.000 0.424 209 I N 5.072 125.742 120.570 0.166 0.000 2.452 209 I HA 0.185 4.356 4.170 0.001 0.000 0.287 209 I C 0.553 176.842 176.117 0.287 0.000 1.079 209 I CA -0.340 61.078 61.300 0.197 0.000 1.387 209 I CB 1.339 39.406 38.000 0.113 0.000 1.404 209 I HN 0.589 nan 8.210 nan 0.000 0.522 210 V N 4.723 124.797 119.914 0.267 0.000 2.872 210 V HA 0.084 4.205 4.120 0.001 0.000 0.307 210 V C 0.918 177.013 176.094 0.001 0.000 1.072 210 V CA -0.656 61.700 62.300 0.095 0.000 1.148 210 V CB 0.427 32.212 31.823 -0.062 0.000 0.954 210 V HN 1.008 nan 8.190 nan 0.000 0.490 211 N N 1.661 120.329 118.700 -0.054 0.000 2.693 211 N HA -0.199 4.542 4.740 0.001 0.000 0.249 211 N C 0.929 176.323 175.510 -0.194 0.000 1.119 211 N CA 1.388 54.396 53.050 -0.070 0.000 0.717 211 N CB -1.774 36.675 38.487 -0.063 0.000 1.071 211 N HN 1.288 nan 8.380 nan 0.000 0.555 212 S N -0.723 114.934 115.700 -0.071 0.000 2.660 212 S HA 0.017 4.488 4.470 0.001 0.000 0.227 212 S C 1.390 175.962 174.600 -0.047 0.000 0.948 212 S CA -0.065 58.079 58.200 -0.094 0.000 0.948 212 S CB 0.285 63.492 63.200 0.012 0.000 0.779 212 S HN 0.422 nan 8.310 nan 0.000 0.487 213 E N 1.179 121.377 120.200 -0.003 0.000 2.427 213 E HA -0.021 4.330 4.350 0.001 0.000 0.196 213 E C 0.331 177.025 176.600 0.157 0.000 1.028 213 E CA 0.202 56.671 56.400 0.114 0.000 0.864 213 E CB -0.532 29.272 29.700 0.173 0.000 0.813 213 E HN 0.858 nan 8.360 nan 0.000 0.514 214 Y N 0.000 120.321 120.300 0.035 0.000 2.660 214 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 214 Y CA 0.000 58.107 58.100 0.012 0.000 1.940 214 Y CB 0.000 38.443 38.460 -0.029 0.000 1.050 214 Y HN 0.000 nan 8.280 nan 0.000 0.758