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 1wnx_1_B DATA FIRST_RESID 3 DATA SEQUENCE TATAGLAVEL KQSTAQAHEK AEHSTFMSDL LKGRLGVAEF TRLQEQAWLF DATA SEQUENCE YTALEQAVDA VRASGFAESL LDPALNRAEV LARDLDKLNG SSEWRSRITA DATA SEQUENCE SPAVIDYVNR LEEIRDNVDG PALVAHHYVR YLGELSGGQV IARMMQRHYG DATA SEQUENCE VDPEALGFYH FEGIAKLKVY KDEYREKLNN LELSDEQREH LLKEATDAFV DATA SEQUENCE FNHQVFADLG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.693 174.700 -0.011 0.000 1.109 3 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 3 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 4 A N 2.048 124.860 122.820 -0.013 0.000 2.309 4 A HA 0.781 5.101 4.320 0.001 0.000 0.290 4 A C 0.652 178.229 177.584 -0.013 0.000 1.206 4 A CA 0.097 52.124 52.037 -0.015 0.000 0.850 4 A CB 0.392 19.381 19.000 -0.020 0.000 1.118 4 A HN 0.957 nan 8.150 nan 0.000 0.523 5 T N -1.425 113.122 114.554 -0.012 0.000 2.831 5 T HA 0.669 5.020 4.350 0.001 0.000 0.287 5 T C 0.361 175.055 174.700 -0.011 0.000 1.070 5 T CA 0.031 62.125 62.100 -0.010 0.000 1.010 5 T CB 1.023 69.886 68.868 -0.007 0.000 1.264 5 T HN 2.351 nan 8.240 nan 0.000 0.532 6 A N -0.137 122.678 122.820 -0.009 0.000 2.560 6 A HA 0.138 4.458 4.320 0.001 0.000 0.299 6 A C 0.897 178.472 177.584 -0.014 0.000 1.484 6 A CA 0.659 52.690 52.037 -0.010 0.000 0.749 6 A CB -2.150 16.845 19.000 -0.008 0.000 1.072 6 A HN 1.918 nan 8.150 nan 0.000 0.426 7 G N -0.902 107.889 108.800 -0.015 0.000 2.353 7 G HA2 0.384 4.344 3.960 0.001 0.000 0.239 7 G HA3 0.384 4.344 3.960 0.001 0.000 0.239 7 G C 0.855 175.738 174.900 -0.028 0.000 1.295 7 G CA 0.150 45.238 45.100 -0.021 0.000 0.884 7 G HN 1.398 nan 8.290 nan 0.000 0.537 8 L N 3.222 124.421 121.223 -0.041 0.000 2.083 8 L HA -0.049 4.291 4.340 0.001 0.000 0.209 8 L C 2.847 179.669 176.870 -0.080 0.000 1.083 8 L CA 2.701 57.505 54.840 -0.060 0.000 0.752 8 L CB -0.590 41.429 42.059 -0.068 0.000 0.899 8 L HN 0.600 nan 8.230 nan 0.000 0.433 9 A N -1.307 121.479 122.820 -0.056 0.000 1.902 9 A HA -0.141 4.180 4.320 0.001 0.000 0.217 9 A C 2.259 179.835 177.584 -0.013 0.000 1.181 9 A CA 1.981 53.998 52.037 -0.034 0.000 0.623 9 A CB -1.026 17.991 19.000 0.028 0.000 0.818 9 A HN 0.292 nan 8.150 nan 0.000 0.443 10 V N -0.164 119.748 119.914 -0.003 0.000 2.548 10 V HA -0.209 3.911 4.120 0.001 0.000 0.249 10 V C 2.478 178.570 176.094 -0.003 0.000 1.055 10 V CA 2.214 64.520 62.300 0.010 0.000 1.065 10 V CB -0.540 31.288 31.823 0.009 0.000 0.681 10 V HN 0.804 nan 8.190 nan 0.000 0.462 11 E N 0.183 120.368 120.200 -0.025 0.000 2.072 11 E HA -0.181 4.170 4.350 0.001 0.000 0.191 11 E C 2.186 178.761 176.600 -0.041 0.000 0.985 11 E CA 1.143 57.527 56.400 -0.027 0.000 0.801 11 E CB -0.154 29.528 29.700 -0.031 0.000 0.750 11 E HN 0.547 nan 8.360 nan 0.000 0.452 12 L N 0.827 121.988 121.223 -0.104 0.000 2.017 12 L HA -0.202 4.139 4.340 0.001 0.000 0.208 12 L C 2.770 179.650 176.870 0.018 0.000 1.073 12 L CA 1.632 56.370 54.840 -0.170 0.000 0.745 12 L CB -0.419 41.261 42.059 -0.632 0.000 0.894 12 L HN 0.137 nan 8.230 nan 0.000 0.432 13 K N -0.153 120.289 120.400 0.070 0.000 2.032 13 K HA -0.238 4.083 4.320 0.001 0.000 0.209 13 K C 2.142 178.789 176.600 0.080 0.000 1.048 13 K CA 1.670 58.050 56.287 0.155 0.000 0.927 13 K CB -0.025 32.549 32.500 0.124 0.000 0.712 13 K HN 0.365 nan 8.250 nan 0.000 0.441 14 Q N -0.082 119.742 119.800 0.040 0.000 2.119 14 Q HA -0.109 4.232 4.340 0.001 0.000 0.201 14 Q C 2.119 178.127 176.000 0.014 0.000 0.972 14 Q CA 1.801 57.616 55.803 0.021 0.000 0.847 14 Q CB 0.027 28.772 28.738 0.012 0.000 0.903 14 Q HN 0.427 nan 8.270 nan 0.000 0.433 15 S N -0.044 115.666 115.700 0.015 0.000 2.461 15 S HA -0.068 4.403 4.470 0.001 0.000 0.228 15 S C 1.862 176.465 174.600 0.004 0.000 1.005 15 S CA 1.147 59.352 58.200 0.009 0.000 0.942 15 S CB -0.231 62.974 63.200 0.007 0.000 0.776 15 S HN 0.436 nan 8.310 nan 0.000 0.514 16 T N -2.233 112.330 114.554 0.015 0.000 3.092 16 T HA 0.642 4.993 4.350 0.001 0.000 0.258 16 T C 1.600 176.199 174.700 -0.169 0.000 1.031 16 T CA 0.219 62.265 62.100 -0.090 0.000 0.925 16 T CB 0.246 69.117 68.868 0.005 0.000 1.036 16 T HN 0.371 nan 8.240 nan 0.000 0.544 17 A N 1.907 124.696 122.820 -0.053 0.000 1.883 17 A HA -0.184 4.137 4.320 0.001 0.000 0.217 17 A C 2.392 179.965 177.584 -0.018 0.000 1.186 17 A CA 1.983 54.007 52.037 -0.022 0.000 0.624 17 A CB -0.916 18.085 19.000 0.002 0.000 0.822 17 A HN 0.595 nan 8.150 nan 0.000 0.444 18 Q N -0.733 119.045 119.800 -0.037 0.000 2.050 18 Q HA -0.109 4.231 4.340 0.001 0.000 0.202 18 Q C 2.213 178.179 176.000 -0.057 0.000 0.980 18 Q CA 1.846 57.633 55.803 -0.027 0.000 0.840 18 Q CB -0.408 28.314 28.738 -0.026 0.000 0.898 18 Q HN 0.613 nan 8.270 nan 0.000 0.424 19 A N 0.484 123.228 122.820 -0.128 0.000 1.948 19 A HA -0.277 4.044 4.320 0.001 0.000 0.220 19 A C 2.059 179.511 177.584 -0.220 0.000 1.177 19 A CA 1.827 53.779 52.037 -0.142 0.000 0.636 19 A CB -1.102 17.697 19.000 -0.335 0.000 0.815 19 A HN 0.657 nan 8.150 nan 0.000 0.449 20 H N -0.276 118.508 119.070 -0.477 0.000 2.299 20 H HA -0.096 4.461 4.556 0.001 0.000 0.302 20 H C 1.968 177.306 175.328 0.016 0.000 1.078 20 H CA 1.761 57.688 56.048 -0.202 0.000 1.323 20 H CB -0.119 29.569 29.762 -0.125 0.000 1.381 20 H HN 0.480 nan 8.280 nan 0.000 0.498 21 E N 0.953 121.222 120.200 0.115 0.000 2.108 21 E HA -0.233 4.118 4.350 0.001 0.000 0.203 21 E C 2.314 178.968 176.600 0.089 0.000 1.022 21 E CA 1.190 57.668 56.400 0.129 0.000 0.823 21 E CB -0.267 29.521 29.700 0.147 0.000 0.744 21 E HN 0.467 nan 8.360 nan 0.000 0.456 22 K N 0.377 120.787 120.400 0.017 0.000 2.097 22 K HA -0.095 4.226 4.320 0.001 0.000 0.205 22 K C 2.131 178.749 176.600 0.030 0.000 1.050 22 K CA 1.090 57.347 56.287 -0.051 0.000 0.938 22 K CB -0.067 32.234 32.500 -0.332 0.000 0.718 22 K HN 0.071 nan 8.250 nan 0.000 0.442 23 A N 1.383 124.288 122.820 0.141 0.000 1.883 23 A HA -0.234 4.086 4.320 0.001 0.000 0.217 23 A C 2.007 179.699 177.584 0.181 0.000 1.186 23 A CA 1.889 54.123 52.037 0.327 0.000 0.624 23 A CB -0.646 18.551 19.000 0.328 0.000 0.822 23 A HN 0.567 nan 8.150 nan 0.000 0.444 24 E N -1.319 118.842 120.200 -0.066 0.000 2.153 24 E HA -0.203 4.148 4.350 0.001 0.000 0.194 24 E C 0.901 177.337 176.600 -0.272 0.000 0.988 24 E CA 1.036 57.314 56.400 -0.204 0.000 0.811 24 E CB -0.063 29.440 29.700 -0.328 0.000 0.746 24 E HN 0.743 nan 8.360 nan 0.000 0.466 25 H N -0.221 118.870 119.070 0.034 0.000 2.505 25 H HA 0.137 4.693 4.556 0.001 0.000 0.286 25 H C 0.249 175.589 175.328 0.020 0.000 1.072 25 H CA 0.356 56.414 56.048 0.016 0.000 1.141 25 H CB 0.207 29.975 29.762 0.009 0.000 1.550 25 H HN 0.066 nan 8.280 nan 0.000 0.547 26 S N 0.037 115.808 115.700 0.118 0.000 2.563 26 S HA -0.038 4.433 4.470 0.001 0.000 0.284 26 S C 1.471 176.112 174.600 0.068 0.000 1.331 26 S CA 0.036 58.311 58.200 0.125 0.000 1.047 26 S CB 1.357 64.699 63.200 0.236 0.000 0.859 26 S HN 0.164 nan 8.310 nan 0.000 0.514 27 T N 1.880 116.489 114.554 0.091 0.000 2.788 27 T HA -0.086 4.264 4.350 0.001 0.000 0.268 27 T C 1.142 175.869 174.700 0.044 0.000 1.044 27 T CA 1.756 63.895 62.100 0.065 0.000 1.139 27 T CB -0.579 68.337 68.868 0.079 0.000 0.867 27 T HN 0.667 nan 8.240 nan 0.000 0.454 28 F N 1.310 121.222 119.950 -0.063 0.000 2.113 28 F HA -0.030 4.497 4.527 0.001 0.000 0.297 28 F C 2.102 177.789 175.800 -0.188 0.000 1.103 28 F CA 1.129 59.068 58.000 -0.101 0.000 1.248 28 F CB -0.232 38.714 39.000 -0.090 0.000 0.999 28 F HN -0.009 nan 8.300 nan 0.000 0.475 29 M N -0.337 119.094 119.600 -0.282 0.000 2.200 29 M HA -0.118 4.362 4.480 0.001 0.000 0.265 29 M C 2.598 178.761 176.300 -0.228 0.000 1.066 29 M CA 1.482 56.567 55.300 -0.358 0.000 1.127 29 M CB -1.601 30.768 32.600 -0.385 0.000 1.379 29 M HN 0.337 nan 8.290 nan 0.000 0.420 30 S N 0.701 116.317 115.700 -0.139 0.000 2.356 30 S HA -0.171 4.300 4.470 0.001 0.000 0.223 30 S C 1.503 176.033 174.600 -0.117 0.000 1.032 30 S CA 1.713 59.867 58.200 -0.076 0.000 1.005 30 S CB -0.126 63.071 63.200 -0.005 0.000 0.867 30 S HN 0.371 nan 8.310 nan 0.000 0.449 31 D N 0.851 121.155 120.400 -0.159 0.000 2.144 31 D HA -0.029 4.612 4.640 0.001 0.000 0.200 31 D C 1.898 178.080 176.300 -0.198 0.000 0.978 31 D CA 0.802 54.703 54.000 -0.165 0.000 0.833 31 D CB -0.513 40.194 40.800 -0.155 0.000 0.961 31 D HN 0.378 nan 8.370 nan 0.000 0.470 32 L N 0.495 121.530 121.223 -0.313 0.000 2.005 32 L HA -0.078 4.262 4.340 0.001 0.000 0.207 32 L C 2.149 179.002 176.870 -0.029 0.000 1.072 32 L CA 1.407 56.121 54.840 -0.211 0.000 0.744 32 L CB -0.460 41.343 42.059 -0.428 0.000 0.895 32 L HN -0.013 nan 8.230 nan 0.000 0.433 33 L N -0.768 120.406 121.223 -0.082 0.000 2.201 33 L HA -0.176 4.165 4.340 0.001 0.000 0.212 33 L C 2.148 178.995 176.870 -0.038 0.000 1.105 33 L CA 1.096 55.924 54.840 -0.020 0.000 0.775 33 L CB -0.453 41.589 42.059 -0.028 0.000 0.913 33 L HN 0.257 nan 8.230 nan 0.000 0.440 34 K N -0.140 120.154 120.400 -0.177 0.000 2.444 34 K HA 0.134 4.455 4.320 0.001 0.000 0.193 34 K C 1.136 177.296 176.600 -0.733 0.000 1.024 34 K CA 0.540 56.651 56.287 -0.293 0.000 1.077 34 K CB 0.333 32.738 32.500 -0.158 0.000 0.833 34 K HN 0.349 nan 8.250 nan 0.000 0.517 35 G N 1.907 110.180 108.800 -0.878 0.000 2.136 35 G HA2 -0.304 3.656 3.960 0.001 0.000 0.242 35 G HA3 -0.304 3.656 3.960 0.001 0.000 0.242 35 G C 0.575 175.348 174.900 -0.212 0.000 0.989 35 G CA 0.117 44.680 45.100 -0.896 0.000 0.682 35 G HN 0.327 nan 8.290 nan 0.000 0.522 36 R N -0.856 119.574 120.500 -0.118 0.000 2.299 36 R HA 0.375 4.716 4.340 0.001 0.000 0.197 36 R C 1.792 178.095 176.300 0.004 0.000 0.971 36 R CA 0.571 56.642 56.100 -0.049 0.000 1.030 36 R CB 0.036 30.290 30.300 -0.076 0.000 0.932 36 R HN 0.510 nan 8.270 nan 0.000 0.477 37 L N -1.922 119.332 121.223 0.051 0.000 2.695 37 L HA 0.595 4.935 4.340 0.001 0.000 0.211 37 L C 0.788 177.552 176.870 -0.177 0.000 1.839 37 L CA -0.610 54.179 54.840 -0.085 0.000 2.948 37 L CB 0.231 42.175 42.059 -0.191 0.000 2.799 37 L HN 0.100 nan 8.230 nan 0.000 0.731 38 G N -1.698 106.758 108.800 -0.574 0.000 2.495 38 G HA2 0.365 4.326 3.960 0.001 0.000 0.294 38 G HA3 0.365 4.326 3.960 0.001 0.000 0.294 38 G C -0.025 174.465 174.900 -0.684 0.000 1.397 38 G CA -0.247 44.463 45.100 -0.649 0.000 0.790 38 G HN 0.069 nan 8.290 nan 0.000 0.486 39 V N 0.949 120.647 119.914 -0.359 0.000 2.278 39 V HA -0.221 3.900 4.120 0.001 0.000 0.251 39 V C 3.348 179.427 176.094 -0.026 0.000 1.062 39 V CA 3.459 65.707 62.300 -0.087 0.000 1.038 39 V CB -1.217 30.614 31.823 0.013 0.000 0.646 39 V HN 1.094 nan 8.190 nan 0.000 0.447 40 A N -0.164 122.621 122.820 -0.057 0.000 1.883 40 A HA -0.282 4.038 4.320 0.001 0.000 0.217 40 A C 2.131 179.707 177.584 -0.014 0.000 1.186 40 A CA 2.237 54.254 52.037 -0.034 0.000 0.624 40 A CB -0.552 18.432 19.000 -0.026 0.000 0.822 40 A HN 0.594 nan 8.150 nan 0.000 0.444 41 E N -1.217 118.978 120.200 -0.008 0.000 2.106 41 E HA -0.091 4.260 4.350 0.001 0.000 0.192 41 E C 1.613 178.331 176.600 0.197 0.000 0.984 41 E CA 1.111 57.581 56.400 0.115 0.000 0.806 41 E CB -0.368 29.399 29.700 0.112 0.000 0.750 41 E HN 0.676 nan 8.360 nan 0.000 0.458 42 F N 1.290 121.208 119.950 -0.053 0.000 2.134 42 F HA -0.211 4.316 4.527 0.001 0.000 0.299 42 F C 1.992 177.797 175.800 0.008 0.000 1.097 42 F CA 1.609 59.615 58.000 0.011 0.000 1.264 42 F CB -0.584 38.391 39.000 -0.042 0.000 1.001 42 F HN -0.085 nan 8.300 nan 0.000 0.479 43 T N 1.306 115.712 114.554 -0.246 0.000 2.821 43 T HA -0.116 4.234 4.350 0.001 0.000 0.267 43 T C 2.050 176.561 174.700 -0.314 0.000 1.046 43 T CA 1.107 62.977 62.100 -0.383 0.000 1.139 43 T CB -0.152 68.590 68.868 -0.210 0.000 0.871 43 T HN 0.175 nan 8.240 nan 0.000 0.454 44 R N 0.854 121.259 120.500 -0.157 0.000 2.075 44 R HA 0.055 4.395 4.340 0.001 0.000 0.232 44 R C 2.396 178.615 176.300 -0.135 0.000 1.126 44 R CA 0.738 56.768 56.100 -0.116 0.000 0.963 44 R CB -1.248 29.028 30.300 -0.040 0.000 0.858 44 R HN 0.339 nan 8.270 nan 0.000 0.435 45 L N 1.848 123.016 121.223 -0.091 0.000 2.012 45 L HA -0.196 4.144 4.340 0.001 0.000 0.210 45 L C 2.131 178.874 176.870 -0.211 0.000 1.073 45 L CA 1.874 56.681 54.840 -0.054 0.000 0.748 45 L CB -0.482 41.691 42.059 0.190 0.000 0.891 45 L HN 0.051 nan 8.230 nan 0.000 0.431 46 Q N -0.102 119.442 119.800 -0.426 0.000 2.167 46 Q HA -0.194 4.147 4.340 0.001 0.000 0.202 46 Q C 2.170 177.912 176.000 -0.430 0.000 0.970 46 Q CA 1.755 57.229 55.803 -0.547 0.000 0.855 46 Q CB -0.270 28.005 28.738 -0.771 0.000 0.911 46 Q HN 0.698 nan 8.270 nan 0.000 0.438 47 E N 0.288 120.275 120.200 -0.356 0.000 2.077 47 E HA -0.176 4.175 4.350 0.001 0.000 0.193 47 E C 2.123 178.674 176.600 -0.082 0.000 0.989 47 E CA 0.805 57.073 56.400 -0.221 0.000 0.800 47 E CB 0.131 29.729 29.700 -0.169 0.000 0.746 47 E HN 0.275 nan 8.360 nan 0.000 0.452 48 Q N 0.169 119.893 119.800 -0.127 0.000 2.050 48 Q HA -0.123 4.217 4.340 0.001 0.000 0.202 48 Q C 2.312 178.055 176.000 -0.429 0.000 0.980 48 Q CA 1.388 57.131 55.803 -0.101 0.000 0.840 48 Q CB -0.536 28.208 28.738 0.009 0.000 0.898 48 Q HN 0.265 nan 8.270 nan 0.000 0.424 49 A N 0.405 122.816 122.820 -0.682 0.000 1.917 49 A HA -0.219 4.101 4.320 0.001 0.000 0.219 49 A C 1.894 179.033 177.584 -0.741 0.000 1.182 49 A CA 1.654 52.896 52.037 -1.325 0.000 0.633 49 A CB -1.229 17.362 19.000 -0.682 0.000 0.819 49 A HN 0.577 nan 8.150 nan 0.000 0.448 50 W N 0.546 121.545 121.300 -0.502 0.000 2.342 50 W HA -0.157 4.503 4.660 0.001 0.000 0.297 50 W C 1.734 178.151 176.519 -0.170 0.000 1.213 50 W CA 1.911 59.103 57.345 -0.254 0.000 1.251 50 W CB -0.305 29.043 29.460 -0.186 0.000 1.136 50 W HN 0.276 nan 8.180 nan 0.000 0.526 51 L N -0.053 121.057 121.223 -0.187 0.000 2.027 51 L HA -0.193 4.148 4.340 0.001 0.000 0.206 51 L C 2.603 179.274 176.870 -0.331 0.000 1.074 51 L CA 1.891 56.551 54.840 -0.300 0.000 0.745 51 L CB -1.332 40.688 42.059 -0.065 0.000 0.898 51 L HN 0.138 nan 8.230 nan 0.000 0.433 52 F N -2.469 117.303 119.950 -0.296 0.000 2.293 52 F HA -0.080 4.447 4.527 0.001 0.000 0.297 52 F C 2.215 177.700 175.800 -0.524 0.000 1.089 52 F CA 0.393 58.075 58.000 -0.531 0.000 1.377 52 F CB -1.365 37.140 39.000 -0.825 0.000 1.051 52 F HN -0.125 nan 8.300 nan 0.000 0.511 53 Y N 1.707 121.860 120.300 -0.245 0.000 2.181 53 Y HA -0.172 4.378 4.550 0.001 0.000 0.288 53 Y C 2.738 178.523 175.900 -0.191 0.000 1.146 53 Y CA 2.113 60.134 58.100 -0.132 0.000 1.164 53 Y CB -1.111 37.303 38.460 -0.077 0.000 0.982 53 Y HN 0.115 nan 8.280 nan 0.000 0.515 54 T N -0.207 114.196 114.554 -0.250 0.000 2.652 54 T HA -0.282 4.068 4.350 0.001 0.000 0.267 54 T C 2.197 176.763 174.700 -0.225 0.000 1.039 54 T CA 1.575 63.470 62.100 -0.341 0.000 1.153 54 T CB -0.700 67.732 68.868 -0.727 0.000 0.863 54 T HN 0.452 nan 8.240 nan 0.000 0.428 55 A N 1.249 123.915 122.820 -0.256 0.000 1.877 55 A HA -0.023 4.297 4.320 0.001 0.000 0.216 55 A C 2.247 179.724 177.584 -0.178 0.000 1.186 55 A CA 1.408 53.313 52.037 -0.221 0.000 0.620 55 A CB -0.909 17.927 19.000 -0.272 0.000 0.822 55 A HN 0.405 nan 8.150 nan 0.000 0.443 56 L N 0.236 121.340 121.223 -0.198 0.000 2.013 56 L HA -0.214 4.127 4.340 0.001 0.000 0.212 56 L C 2.083 178.972 176.870 0.031 0.000 1.073 56 L CA 2.634 57.403 54.840 -0.119 0.000 0.753 56 L CB -0.760 41.210 42.059 -0.148 0.000 0.890 56 L HN 0.550 nan 8.230 nan 0.000 0.432 57 E N -1.372 118.868 120.200 0.068 0.000 2.216 57 E HA -0.190 4.161 4.350 0.001 0.000 0.192 57 E C 2.122 178.763 176.600 0.067 0.000 0.988 57 E CA 0.769 57.246 56.400 0.130 0.000 0.834 57 E CB -0.045 29.750 29.700 0.158 0.000 0.772 57 E HN 0.654 nan 8.360 nan 0.000 0.479 58 Q N 0.264 120.068 119.800 0.006 0.000 2.084 58 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 58 Q C 2.223 178.225 176.000 0.003 0.000 0.978 58 Q CA 1.413 57.210 55.803 -0.009 0.000 0.844 58 Q CB -0.136 28.573 28.738 -0.048 0.000 0.898 58 Q HN 0.229 nan 8.270 nan 0.000 0.426 59 A N 0.300 123.118 122.820 -0.004 0.000 1.898 59 A HA -0.118 4.202 4.320 0.001 0.000 0.216 59 A C 2.342 179.965 177.584 0.065 0.000 1.181 59 A CA 1.196 53.238 52.037 0.008 0.000 0.620 59 A CB -0.667 18.314 19.000 -0.031 0.000 0.819 59 A HN 0.201 nan 8.150 nan 0.000 0.442 60 V N 0.771 120.757 119.914 0.119 0.000 2.287 60 V HA -0.270 3.851 4.120 0.001 0.000 0.248 60 V C 2.206 178.370 176.094 0.117 0.000 1.053 60 V CA 2.387 64.791 62.300 0.172 0.000 1.027 60 V CB -0.877 31.105 31.823 0.266 0.000 0.646 60 V HN 0.485 nan 8.190 nan 0.000 0.447 61 D N 0.343 120.797 120.400 0.090 0.000 2.117 61 D HA -0.131 4.510 4.640 0.001 0.000 0.197 61 D C 2.243 178.575 176.300 0.053 0.000 0.987 61 D CA 1.698 55.737 54.000 0.066 0.000 0.829 61 D CB -0.428 40.402 40.800 0.049 0.000 0.961 61 D HN 0.430 nan 8.370 nan 0.000 0.460 62 A N 0.465 123.310 122.820 0.042 0.000 1.883 62 A HA -0.161 4.160 4.320 0.001 0.000 0.217 62 A C 2.540 180.150 177.584 0.043 0.000 1.186 62 A CA 1.472 53.528 52.037 0.032 0.000 0.624 62 A CB -0.812 18.197 19.000 0.016 0.000 0.822 62 A HN 0.162 nan 8.150 nan 0.000 0.444 63 V N -0.072 119.877 119.914 0.059 0.000 2.358 63 V HA -0.210 3.911 4.120 0.001 0.000 0.246 63 V C 2.663 178.827 176.094 0.116 0.000 1.047 63 V CA 2.149 64.496 62.300 0.078 0.000 1.035 63 V CB -0.763 31.116 31.823 0.093 0.000 0.658 63 V HN 0.665 nan 8.190 nan 0.000 0.452 64 R N 0.361 120.920 120.500 0.099 0.000 2.081 64 R HA -0.155 4.186 4.340 0.001 0.000 0.235 64 R C 2.276 178.616 176.300 0.068 0.000 1.131 64 R CA 1.692 57.842 56.100 0.083 0.000 0.960 64 R CB -0.434 29.906 30.300 0.068 0.000 0.856 64 R HN 0.469 nan 8.270 nan 0.000 0.436 65 A N 0.623 123.477 122.820 0.057 0.000 1.972 65 A HA -0.172 4.149 4.320 0.001 0.000 0.219 65 A C 2.111 179.724 177.584 0.047 0.000 1.169 65 A CA 1.870 53.933 52.037 0.044 0.000 0.635 65 A CB -0.630 18.391 19.000 0.035 0.000 0.810 65 A HN 0.617 nan 8.150 nan 0.000 0.446 66 S N -1.455 114.280 115.700 0.059 0.000 2.474 66 S HA 0.270 4.740 4.470 0.001 0.000 0.235 66 S C 1.462 176.112 174.600 0.085 0.000 0.997 66 S CA 1.346 59.584 58.200 0.064 0.000 0.949 66 S CB -0.556 62.680 63.200 0.060 0.000 0.766 66 S HN 2.030 nan 8.310 nan 0.000 0.517 67 G N 0.079 108.933 108.800 0.091 0.000 2.131 67 G HA2 -0.225 3.735 3.960 0.001 0.000 0.223 67 G HA3 -0.225 3.735 3.960 0.001 0.000 0.223 67 G C -0.261 174.703 174.900 0.107 0.000 0.990 67 G CA 0.016 45.161 45.100 0.075 0.000 0.671 67 G HN 0.623 nan 8.290 nan 0.000 0.521 68 F N 1.109 121.055 119.950 -0.007 0.000 2.421 68 F HA 0.581 5.109 4.527 0.001 0.000 0.337 68 F C 1.036 176.819 175.800 -0.028 0.000 1.105 68 F CA 0.240 58.232 58.000 -0.013 0.000 1.049 68 F CB 1.527 40.526 39.000 -0.001 0.000 1.139 68 F HN 1.295 nan 8.300 nan 0.000 0.479 69 A N 3.898 126.381 122.820 -0.563 0.000 2.748 69 A HA -0.298 4.023 4.320 0.001 0.000 0.297 69 A C 1.566 179.050 177.584 -0.166 0.000 1.508 69 A CA 1.449 53.261 52.037 -0.376 0.000 0.799 69 A CB -2.308 16.543 19.000 -0.248 0.000 1.011 69 A HN 0.961 nan 8.150 nan 0.000 0.500 70 E N 0.082 120.210 120.200 -0.120 0.000 2.097 70 E HA -0.246 4.104 4.350 0.001 0.000 0.196 70 E C 2.348 178.908 176.600 -0.066 0.000 1.000 70 E CA 1.719 58.084 56.400 -0.059 0.000 0.804 70 E CB -0.174 29.502 29.700 -0.040 0.000 0.740 70 E HN 1.192 nan 8.360 nan 0.000 0.454 71 S N 0.632 116.273 115.700 -0.098 0.000 2.428 71 S HA -0.099 4.371 4.470 0.001 0.000 0.230 71 S C 2.005 176.544 174.600 -0.100 0.000 1.014 71 S CA 0.423 58.572 58.200 -0.086 0.000 0.957 71 S CB -0.161 62.980 63.200 -0.098 0.000 0.784 71 S HN 0.132 nan 8.310 nan 0.000 0.499 72 L N 1.094 122.220 121.223 -0.162 0.000 2.093 72 L HA 0.302 4.643 4.340 0.001 0.000 0.208 72 L C 1.036 177.829 176.870 -0.127 0.000 1.085 72 L CA 1.374 56.084 54.840 -0.217 0.000 0.755 72 L CB -0.397 41.464 42.059 -0.330 0.000 0.904 72 L HN 0.353 nan 8.230 nan 0.000 0.435 73 L N 1.063 122.213 121.223 -0.123 0.000 2.583 73 L HA 0.135 4.475 4.340 0.001 0.000 0.239 73 L C -0.260 176.658 176.870 0.079 0.000 1.347 73 L CA -0.405 54.406 54.840 -0.047 0.000 1.246 73 L CB -0.845 41.191 42.059 -0.038 0.000 1.496 73 L HN 0.109 nan 8.230 nan 0.000 0.413 74 D N 2.901 123.382 120.400 0.135 0.000 2.371 74 D HA 0.066 4.707 4.640 0.001 0.000 0.256 74 D C -1.236 175.121 176.300 0.095 0.000 1.193 74 D CA -1.856 52.222 54.000 0.130 0.000 0.881 74 D CB 1.572 42.508 40.800 0.225 0.000 1.143 74 D HN 0.095 nan 8.370 nan 0.000 0.473 75 P HA -0.081 nan 4.420 nan 0.000 0.222 75 P C 0.951 178.280 177.300 0.048 0.000 1.147 75 P CA 0.629 63.764 63.100 0.058 0.000 0.790 75 P CB 0.076 31.810 31.700 0.056 0.000 0.780 76 A N -0.050 122.803 122.820 0.056 0.000 2.131 76 A HA -0.119 4.202 4.320 0.001 0.000 0.220 76 A C 2.152 179.781 177.584 0.076 0.000 1.158 76 A CA 1.047 53.116 52.037 0.054 0.000 0.665 76 A CB -1.514 17.515 19.000 0.047 0.000 0.795 76 A HN 0.191 nan 8.150 nan 0.000 0.460 77 L N -0.527 120.709 121.223 0.021 0.000 2.395 77 L HA -0.043 4.298 4.340 0.001 0.000 0.218 77 L C 0.470 177.377 176.870 0.061 0.000 1.130 77 L CA -0.147 54.703 54.840 0.016 0.000 0.826 77 L CB -0.678 41.129 42.059 -0.421 0.000 0.941 77 L HN 0.381 nan 8.230 nan 0.000 0.451 78 N N 0.588 119.307 118.700 0.031 0.000 2.293 78 N HA -0.076 4.665 4.740 0.001 0.000 0.253 78 N C 0.763 176.312 175.510 0.064 0.000 1.248 78 N CA -0.046 53.062 53.050 0.096 0.000 0.845 78 N CB 0.522 39.056 38.487 0.079 0.000 1.073 78 N HN 0.125 nan 8.380 nan 0.000 0.464 79 R N 1.731 122.279 120.500 0.079 0.000 2.394 79 R HA 0.140 4.481 4.340 0.001 0.000 0.220 79 R C 1.426 177.732 176.300 0.010 0.000 0.887 79 R CA 0.093 56.136 56.100 -0.096 0.000 1.034 79 R CB -0.381 29.668 30.300 -0.418 0.000 1.179 79 R HN 0.588 nan 8.270 nan 0.000 0.561 80 A N 1.714 124.591 122.820 0.095 0.000 1.902 80 A HA -0.139 4.181 4.320 0.001 0.000 0.217 80 A C 1.823 179.564 177.584 0.262 0.000 1.181 80 A CA 1.247 53.381 52.037 0.161 0.000 0.623 80 A CB -0.131 18.903 19.000 0.057 0.000 0.818 80 A HN 0.091 nan 8.150 nan 0.000 0.443 81 E N -0.146 120.159 120.200 0.175 0.000 2.072 81 E HA -0.105 4.245 4.350 0.001 0.000 0.191 81 E C 2.210 178.882 176.600 0.119 0.000 0.985 81 E CA 1.249 57.750 56.400 0.168 0.000 0.801 81 E CB -0.595 29.169 29.700 0.106 0.000 0.750 81 E HN 0.392 nan 8.360 nan 0.000 0.452 82 V N 1.679 121.631 119.914 0.064 0.000 2.358 82 V HA -0.220 3.901 4.120 0.001 0.000 0.246 82 V C 2.574 178.685 176.094 0.028 0.000 1.047 82 V CA 1.202 63.512 62.300 0.017 0.000 1.035 82 V CB -0.481 31.309 31.823 -0.055 0.000 0.658 82 V HN 0.190 nan 8.190 nan 0.000 0.452 83 L N -0.090 121.170 121.223 0.062 0.000 2.012 83 L HA -0.234 4.106 4.340 0.001 0.000 0.210 83 L C 2.700 179.503 176.870 -0.112 0.000 1.073 83 L CA 1.811 56.642 54.840 -0.015 0.000 0.748 83 L CB -0.664 41.405 42.059 0.016 0.000 0.891 83 L HN 0.388 nan 8.230 nan 0.000 0.431 84 A N -0.167 122.667 122.820 0.024 0.000 1.908 84 A HA -0.244 4.077 4.320 0.001 0.000 0.218 84 A C 2.309 179.909 177.584 0.028 0.000 1.181 84 A CA 1.728 53.764 52.037 -0.001 0.000 0.627 84 A CB -0.519 18.623 19.000 0.237 0.000 0.818 84 A HN 0.379 nan 8.150 nan 0.000 0.445 85 R N -0.570 119.949 120.500 0.031 0.000 2.092 85 R HA -0.098 4.242 4.340 0.001 0.000 0.231 85 R C 1.537 177.817 176.300 -0.032 0.000 1.119 85 R CA 1.299 57.412 56.100 0.021 0.000 0.970 85 R CB -0.384 29.929 30.300 0.021 0.000 0.864 85 R HN 0.479 nan 8.270 nan 0.000 0.440 86 D N 0.939 121.294 120.400 -0.074 0.000 2.097 86 D HA -0.131 4.510 4.640 0.001 0.000 0.195 86 D C 1.985 178.162 176.300 -0.205 0.000 0.989 86 D CA 1.078 55.021 54.000 -0.095 0.000 0.827 86 D CB -0.176 40.579 40.800 -0.075 0.000 0.966 86 D HN 0.148 nan 8.370 nan 0.000 0.456 87 L N 0.796 121.769 121.223 -0.416 0.000 2.083 87 L HA -0.159 4.181 4.340 0.001 0.000 0.209 87 L C 1.941 178.491 176.870 -0.533 0.000 1.083 87 L CA 0.892 55.272 54.840 -0.767 0.000 0.752 87 L CB -0.259 40.800 42.059 -1.667 0.000 0.899 87 L HN -0.076 nan 8.230 nan 0.000 0.433 88 D N 0.365 120.689 120.400 -0.128 0.000 2.123 88 D HA -0.179 4.461 4.640 0.001 0.000 0.196 88 D C 2.198 178.509 176.300 0.019 0.000 0.992 88 D CA 1.311 55.394 54.000 0.138 0.000 0.833 88 D CB 0.004 40.899 40.800 0.158 0.000 0.954 88 D HN 0.301 nan 8.370 nan 0.000 0.455 89 K N -0.023 120.361 120.400 -0.027 0.000 2.062 89 K HA 0.024 4.345 4.320 0.001 0.000 0.205 89 K C 2.369 178.954 176.600 -0.024 0.000 1.051 89 K CA 0.386 56.666 56.287 -0.013 0.000 0.941 89 K CB -0.061 32.436 32.500 -0.005 0.000 0.719 89 K HN 0.094 nan 8.250 nan 0.000 0.440 90 L N 1.308 122.490 121.223 -0.067 0.000 2.017 90 L HA -0.196 4.145 4.340 0.001 0.000 0.208 90 L C 1.981 178.811 176.870 -0.066 0.000 1.073 90 L CA 1.094 55.900 54.840 -0.058 0.000 0.745 90 L CB -0.395 41.602 42.059 -0.103 0.000 0.894 90 L HN 0.229 nan 8.230 nan 0.000 0.432 91 N N -0.361 118.275 118.700 -0.108 0.000 2.409 91 N HA -0.050 4.691 4.740 0.001 0.000 0.179 91 N C 1.513 177.034 175.510 0.017 0.000 1.032 91 N CA 1.213 54.236 53.050 -0.045 0.000 0.898 91 N CB 0.416 38.886 38.487 -0.028 0.000 0.971 91 N HN 0.460 nan 8.380 nan 0.000 0.441 92 G N 0.435 109.248 108.800 0.023 0.000 2.176 92 G HA2 -0.267 3.694 3.960 0.001 0.000 0.253 92 G HA3 -0.267 3.694 3.960 0.001 0.000 0.253 92 G C 0.145 175.073 174.900 0.047 0.000 0.979 92 G CA 0.788 45.906 45.100 0.030 0.000 0.641 92 G HN 0.695 nan 8.290 nan 0.000 0.530 93 S N -1.859 113.894 115.700 0.089 0.000 2.688 93 S HA 0.743 5.213 4.470 0.001 0.000 0.275 93 S C 0.803 175.482 174.600 0.131 0.000 1.175 93 S CA 0.774 59.019 58.200 0.075 0.000 0.818 93 S CB 1.149 64.370 63.200 0.036 0.000 1.157 93 S HN 1.467 nan 8.310 nan 0.000 0.482 94 S N -0.602 115.095 115.700 -0.004 0.000 2.556 94 S HA 0.264 4.734 4.470 0.001 0.000 0.216 94 S C 0.302 174.600 174.600 -0.504 0.000 0.970 94 S CA -0.308 57.790 58.200 -0.169 0.000 0.912 94 S CB -0.252 62.857 63.200 -0.152 0.000 0.790 94 S HN 0.633 nan 8.310 nan 0.000 0.504 95 E N 1.361 121.387 120.200 -0.291 0.000 2.463 95 E HA 0.076 4.427 4.350 0.001 0.000 0.193 95 E C 1.135 177.584 176.600 -0.251 0.000 1.041 95 E CA -0.122 56.104 56.400 -0.289 0.000 0.879 95 E CB -0.234 29.388 29.700 -0.130 0.000 0.997 95 E HN 0.874 nan 8.360 nan 0.000 0.478 96 W N 0.729 121.946 121.300 -0.140 0.000 2.421 96 W HA -0.059 4.601 4.660 0.001 0.000 0.270 96 W C 1.209 177.621 176.519 -0.177 0.000 1.233 96 W CA 0.074 57.326 57.345 -0.155 0.000 1.226 96 W CB -0.827 28.517 29.460 -0.195 0.000 1.121 96 W HN 0.006 nan 8.180 nan 0.000 0.579 97 R N 1.486 121.502 120.500 -0.807 0.000 2.096 97 R HA -0.146 4.194 4.340 0.001 0.000 0.235 97 R C 2.762 178.926 176.300 -0.226 0.000 1.127 97 R CA 2.436 58.105 56.100 -0.718 0.000 0.968 97 R CB -0.578 29.133 30.300 -0.982 0.000 0.861 97 R HN 0.247 nan 8.270 nan 0.000 0.440 98 S N 0.473 116.054 115.700 -0.199 0.000 2.395 98 S HA -0.129 4.342 4.470 0.001 0.000 0.225 98 S C 2.055 176.639 174.600 -0.026 0.000 1.027 98 S CA 0.698 58.845 58.200 -0.089 0.000 0.965 98 S CB -0.085 63.058 63.200 -0.096 0.000 0.812 98 S HN 0.279 nan 8.310 nan 0.000 0.482 99 R N 1.783 122.278 120.500 -0.009 0.000 2.090 99 R HA 0.115 4.456 4.340 0.001 0.000 0.228 99 R C 1.051 177.383 176.300 0.054 0.000 1.110 99 R CA 0.827 56.943 56.100 0.026 0.000 0.973 99 R CB -0.635 29.688 30.300 0.037 0.000 0.869 99 R HN 0.689 nan 8.270 nan 0.000 0.440 100 I N 1.134 121.760 120.570 0.094 0.000 2.710 100 I HA 0.115 4.286 4.170 0.001 0.000 0.286 100 I C -0.868 175.304 176.117 0.091 0.000 1.181 100 I CA 0.202 61.567 61.300 0.108 0.000 1.430 100 I CB 1.137 39.240 38.000 0.171 0.000 1.367 100 I HN -0.112 nan 8.210 nan 0.000 0.577 101 T N 5.698 120.292 114.554 0.067 0.000 2.770 101 T HA 0.561 4.911 4.350 0.001 0.000 0.283 101 T C 0.228 174.961 174.700 0.054 0.000 0.988 101 T CA -0.391 61.741 62.100 0.053 0.000 0.957 101 T CB 1.357 70.247 68.868 0.037 0.000 0.930 101 T HN 0.842 nan 8.240 nan 0.000 0.443 102 A N 3.591 126.444 122.820 0.055 0.000 2.524 102 A HA 0.489 4.809 4.320 0.001 0.000 0.250 102 A C 1.017 178.627 177.584 0.044 0.000 1.078 102 A CA -0.494 51.574 52.037 0.052 0.000 0.761 102 A CB -0.150 18.874 19.000 0.041 0.000 1.012 102 A HN 0.924 nan 8.150 nan 0.000 0.500 103 S N 2.925 118.654 115.700 0.048 0.000 2.608 103 S HA 0.308 4.778 4.470 0.001 0.000 0.261 103 S C -1.777 172.851 174.600 0.045 0.000 1.314 103 S CA -0.590 57.635 58.200 0.041 0.000 0.992 103 S CB 0.264 63.487 63.200 0.039 0.000 0.935 103 S HN 0.443 nan 8.310 nan 0.000 0.564 104 P HA -0.052 nan 4.420 nan 0.000 0.215 104 P C 1.553 178.889 177.300 0.059 0.000 1.153 104 P CA 2.013 65.139 63.100 0.045 0.000 0.853 104 P CB -0.272 31.452 31.700 0.041 0.000 0.788 105 A N -0.814 122.046 122.820 0.066 0.000 1.930 105 A HA -0.123 4.197 4.320 0.001 0.000 0.217 105 A C 2.292 179.931 177.584 0.092 0.000 1.175 105 A CA 1.557 53.646 52.037 0.087 0.000 0.627 105 A CB -1.614 17.425 19.000 0.066 0.000 0.815 105 A HN 0.038 nan 8.150 nan 0.000 0.443 106 V N 0.117 120.088 119.914 0.095 0.000 2.427 106 V HA -0.224 3.896 4.120 0.001 0.000 0.248 106 V C 2.352 178.473 176.094 0.045 0.000 1.051 106 V CA 1.771 64.145 62.300 0.124 0.000 1.048 106 V CB -0.646 31.269 31.823 0.154 0.000 0.666 106 V HN 0.567 nan 8.190 nan 0.000 0.456 107 I N 0.264 120.852 120.570 0.029 0.000 2.286 107 I HA -0.241 3.930 4.170 0.001 0.000 0.248 107 I C 2.351 178.455 176.117 -0.023 0.000 1.115 107 I CA 1.787 63.086 61.300 -0.001 0.000 1.392 107 I CB -0.351 37.657 38.000 0.013 0.000 1.065 107 I HN 0.335 nan 8.210 nan 0.000 0.418 108 D N 0.028 120.432 120.400 0.007 0.000 2.097 108 D HA -0.239 4.402 4.640 0.001 0.000 0.197 108 D C 2.084 178.249 176.300 -0.225 0.000 0.984 108 D CA 1.259 55.269 54.000 0.016 0.000 0.826 108 D CB -0.153 40.754 40.800 0.178 0.000 0.973 108 D HN 0.235 nan 8.370 nan 0.000 0.460 109 Y N 1.305 121.247 120.300 -0.597 0.000 2.070 109 Y HA -0.201 4.350 4.550 0.001 0.000 0.280 109 Y C 2.369 177.874 175.900 -0.659 0.000 1.148 109 Y CA 0.892 58.325 58.100 -1.113 0.000 1.125 109 Y CB -0.865 37.146 38.460 -0.749 0.000 0.975 109 Y HN -0.133 nan 8.280 nan 0.000 0.492 110 V N 1.225 120.953 119.914 -0.309 0.000 2.282 110 V HA -0.383 3.737 4.120 0.001 0.000 0.249 110 V C 2.274 178.233 176.094 -0.225 0.000 1.057 110 V CA 2.234 64.363 62.300 -0.285 0.000 1.032 110 V CB -0.804 30.907 31.823 -0.187 0.000 0.645 110 V HN 0.412 nan 8.190 nan 0.000 0.447 111 N N -0.014 118.588 118.700 -0.163 0.000 2.149 111 N HA -0.194 4.547 4.740 0.001 0.000 0.188 111 N C 1.956 177.397 175.510 -0.116 0.000 1.019 111 N CA 1.510 54.496 53.050 -0.107 0.000 0.857 111 N CB -0.477 37.980 38.487 -0.050 0.000 0.997 111 N HN 0.379 nan 8.380 nan 0.000 0.426 112 R N 1.095 121.492 120.500 -0.172 0.000 2.073 112 R HA 0.145 4.486 4.340 0.001 0.000 0.229 112 R C 2.065 178.255 176.300 -0.183 0.000 1.120 112 R CA 0.849 56.881 56.100 -0.114 0.000 0.967 112 R CB -0.730 29.528 30.300 -0.069 0.000 0.862 112 R HN 0.207 nan 8.270 nan 0.000 0.436 113 L N 0.303 121.341 121.223 -0.309 0.000 2.083 113 L HA -0.118 4.222 4.340 0.001 0.000 0.209 113 L C 2.195 178.949 176.870 -0.193 0.000 1.083 113 L CA 1.672 56.317 54.840 -0.325 0.000 0.752 113 L CB -0.412 41.395 42.059 -0.420 0.000 0.899 113 L HN 0.311 nan 8.230 nan 0.000 0.433 114 E N -0.232 119.873 120.200 -0.159 0.000 2.150 114 E HA -0.254 4.096 4.350 0.001 0.000 0.193 114 E C 2.030 178.589 176.600 -0.069 0.000 0.985 114 E CA 1.008 57.346 56.400 -0.104 0.000 0.814 114 E CB 0.051 29.695 29.700 -0.093 0.000 0.752 114 E HN 0.477 nan 8.360 nan 0.000 0.466 115 E N 1.060 121.223 120.200 -0.060 0.000 2.072 115 E HA -0.176 4.174 4.350 0.001 0.000 0.191 115 E C 2.060 178.649 176.600 -0.019 0.000 0.985 115 E CA 0.753 57.137 56.400 -0.027 0.000 0.801 115 E CB -0.006 29.691 29.700 -0.005 0.000 0.750 115 E HN 0.198 nan 8.360 nan 0.000 0.452 116 I N 0.877 121.428 120.570 -0.032 0.000 2.163 116 I HA -0.305 3.865 4.170 0.001 0.000 0.243 116 I C 2.911 179.012 176.117 -0.026 0.000 1.085 116 I CA 1.327 62.615 61.300 -0.019 0.000 1.347 116 I CB -0.416 37.560 38.000 -0.040 0.000 1.044 116 I HN 0.163 nan 8.210 nan 0.000 0.408 117 R N 1.050 121.525 120.500 -0.042 0.000 2.080 117 R HA -0.218 4.123 4.340 0.001 0.000 0.236 117 R C 1.760 178.046 176.300 -0.024 0.000 1.137 117 R CA 2.302 58.383 56.100 -0.031 0.000 0.943 117 R CB -0.215 30.058 30.300 -0.045 0.000 0.846 117 R HN 0.299 nan 8.270 nan 0.000 0.431 118 D N -0.063 120.322 120.400 -0.026 0.000 2.234 118 D HA -0.063 4.577 4.640 0.001 0.000 0.205 118 D C 1.025 177.315 176.300 -0.016 0.000 0.962 118 D CA 0.758 54.746 54.000 -0.020 0.000 0.855 118 D CB -0.176 40.612 40.800 -0.020 0.000 0.951 118 D HN 0.260 nan 8.370 nan 0.000 0.500 119 N N 0.096 118.787 118.700 -0.015 0.000 2.336 119 N HA -0.020 4.720 4.740 0.001 0.000 0.189 119 N C 0.137 175.631 175.510 -0.027 0.000 1.113 119 N CA 0.082 53.123 53.050 -0.016 0.000 0.858 119 N CB 1.041 39.524 38.487 -0.006 0.000 0.970 119 N HN -0.162 nan 8.380 nan 0.000 0.471 120 V N 1.782 121.680 119.914 -0.027 0.000 5.830 120 V HA -0.232 3.889 4.120 0.001 0.000 0.274 120 V C 0.036 176.081 176.094 -0.082 0.000 0.632 120 V CA 0.631 62.907 62.300 -0.040 0.000 0.594 120 V CB -1.625 30.180 31.823 -0.030 0.000 0.249 120 V HN 0.321 nan 8.190 nan 0.000 0.697 121 D N 1.407 121.770 120.400 -0.061 0.000 2.483 121 D HA 0.400 5.041 4.640 0.001 0.000 0.220 121 D C 1.406 177.620 176.300 -0.144 0.000 1.173 121 D CA 0.732 54.692 54.000 -0.066 0.000 0.964 121 D CB 1.025 41.857 40.800 0.053 0.000 1.046 121 D HN 0.398 nan 8.370 nan 0.000 0.517 122 G N 4.270 112.811 108.800 -0.433 0.000 2.514 122 G HA2 -0.226 3.735 3.960 0.001 0.000 0.217 122 G HA3 -0.226 3.735 3.960 0.001 0.000 0.217 122 G C -0.748 173.952 174.900 -0.334 0.000 1.198 122 G CA 0.417 45.053 45.100 -0.774 0.000 0.780 122 G HN 0.432 nan 8.290 nan 0.000 0.565 123 P HA -0.079 nan 4.420 nan 0.000 0.216 123 P C 2.176 179.524 177.300 0.080 0.000 1.153 123 P CA 2.149 65.302 63.100 0.089 0.000 0.858 123 P CB -0.186 31.616 31.700 0.170 0.000 0.789 124 A N -0.323 122.529 122.820 0.053 0.000 1.930 124 A HA -0.141 4.179 4.320 0.001 0.000 0.217 124 A C 2.126 179.831 177.584 0.202 0.000 1.175 124 A CA 1.104 53.161 52.037 0.034 0.000 0.627 124 A CB -1.600 17.420 19.000 0.033 0.000 0.815 124 A HN 0.140 nan 8.150 nan 0.000 0.443 125 L N 0.252 121.573 121.223 0.164 0.000 2.027 125 L HA -0.097 4.243 4.340 0.001 0.000 0.206 125 L C 2.363 179.411 176.870 0.297 0.000 1.074 125 L CA 2.012 56.985 54.840 0.222 0.000 0.745 125 L CB -0.943 41.203 42.059 0.146 0.000 0.898 125 L HN 0.249 nan 8.230 nan 0.000 0.433 126 V N 1.012 121.072 119.914 0.245 0.000 2.324 126 V HA -0.316 3.805 4.120 0.001 0.000 0.250 126 V C 3.064 179.337 176.094 0.298 0.000 1.060 126 V CA 1.718 64.171 62.300 0.254 0.000 1.042 126 V CB -1.249 30.699 31.823 0.209 0.000 0.650 126 V HN 0.610 nan 8.190 nan 0.000 0.450 127 A N -1.034 121.907 122.820 0.202 0.000 1.883 127 A HA -0.287 4.034 4.320 0.001 0.000 0.217 127 A C 2.121 179.784 177.584 0.132 0.000 1.186 127 A CA 2.065 54.185 52.037 0.139 0.000 0.624 127 A CB -0.854 18.136 19.000 -0.017 0.000 0.822 127 A HN 0.689 nan 8.150 nan 0.000 0.444 128 H N -1.958 117.224 119.070 0.186 0.000 2.387 128 H HA -0.134 4.423 4.556 0.001 0.000 0.299 128 H C 2.101 177.526 175.328 0.162 0.000 1.090 128 H CA 1.637 57.764 56.048 0.130 0.000 1.332 128 H CB -0.304 29.520 29.762 0.103 0.000 1.386 128 H HN 0.704 nan 8.280 nan 0.000 0.516 129 H N 0.348 119.616 119.070 0.330 0.000 2.326 129 H HA -0.173 4.384 4.556 0.001 0.000 0.301 129 H C 2.240 177.834 175.328 0.443 0.000 1.081 129 H CA 1.700 58.019 56.048 0.453 0.000 1.334 129 H CB -0.318 29.741 29.762 0.495 0.000 1.385 129 H HN 0.327 nan 8.280 nan 0.000 0.504 130 Y N 1.359 121.954 120.300 0.493 0.000 2.081 130 Y HA -0.237 4.314 4.550 0.001 0.000 0.280 130 Y C 2.549 178.531 175.900 0.135 0.000 1.163 130 Y CA 1.981 60.310 58.100 0.382 0.000 1.135 130 Y CB -0.738 37.920 38.460 0.331 0.000 0.970 130 Y HN -0.021 nan 8.280 nan 0.000 0.498 131 V N 1.256 121.064 119.914 -0.177 0.000 2.343 131 V HA -0.256 3.865 4.120 0.001 0.000 0.247 131 V C 2.578 178.431 176.094 -0.400 0.000 1.051 131 V CA 2.203 64.215 62.300 -0.481 0.000 1.036 131 V CB -0.542 30.965 31.823 -0.526 0.000 0.654 131 V HN 0.369 nan 8.190 nan 0.000 0.451 132 R N -1.121 119.204 120.500 -0.293 0.000 2.052 132 R HA -0.040 4.301 4.340 0.001 0.000 0.226 132 R C 2.295 178.450 176.300 -0.243 0.000 1.145 132 R CA 1.570 57.487 56.100 -0.305 0.000 0.952 132 R CB -0.659 29.310 30.300 -0.552 0.000 0.847 132 R HN 0.525 nan 8.270 nan 0.000 0.431 133 Y N 0.620 120.887 120.300 -0.056 0.000 2.243 133 Y HA -0.093 4.458 4.550 0.001 0.000 0.293 133 Y C 2.195 177.941 175.900 -0.257 0.000 1.124 133 Y CA 0.443 58.468 58.100 -0.125 0.000 1.159 133 Y CB -0.598 37.700 38.460 -0.271 0.000 1.008 133 Y HN -0.036 nan 8.280 nan 0.000 0.527 134 L N 0.129 121.212 121.223 -0.233 0.000 2.141 134 L HA 0.003 4.343 4.340 0.001 0.000 0.209 134 L C 2.319 179.085 176.870 -0.175 0.000 1.094 134 L CA 1.897 56.534 54.840 -0.337 0.000 0.763 134 L CB -1.148 40.689 42.059 -0.370 0.000 0.908 134 L HN 0.212 nan 8.230 nan 0.000 0.437 135 G N -1.110 107.607 108.800 -0.138 0.000 2.446 135 G HA2 -0.234 3.726 3.960 0.001 0.000 0.217 135 G HA3 -0.234 3.726 3.960 0.001 0.000 0.217 135 G C 1.445 176.408 174.900 0.105 0.000 1.168 135 G CA 0.592 45.703 45.100 0.019 0.000 0.771 135 G HN 0.380 nan 8.290 nan 0.000 0.551 136 E N 0.410 120.685 120.200 0.125 0.000 2.106 136 E HA -0.002 4.348 4.350 0.001 0.000 0.192 136 E C 2.715 179.428 176.600 0.188 0.000 0.984 136 E CA 0.342 56.872 56.400 0.217 0.000 0.806 136 E CB -0.320 29.527 29.700 0.246 0.000 0.750 136 E HN 0.450 nan 8.360 nan 0.000 0.458 137 L N 0.615 121.840 121.223 0.002 0.000 2.083 137 L HA -0.161 4.180 4.340 0.001 0.000 0.209 137 L C 2.409 179.271 176.870 -0.014 0.000 1.083 137 L CA 1.054 55.818 54.840 -0.126 0.000 0.752 137 L CB -0.240 41.649 42.059 -0.283 0.000 0.899 137 L HN 0.006 nan 8.230 nan 0.000 0.433 138 S N -0.818 114.890 115.700 0.013 0.000 2.406 138 S HA 0.014 4.484 4.470 0.001 0.000 0.224 138 S C 1.689 176.331 174.600 0.070 0.000 1.030 138 S CA 1.116 59.337 58.200 0.035 0.000 0.958 138 S CB 0.161 63.378 63.200 0.028 0.000 0.811 138 S HN 0.571 nan 8.310 nan 0.000 0.489 139 G N -0.050 108.818 108.800 0.114 0.000 3.146 139 G HA2 0.347 4.307 3.960 0.001 0.000 0.238 139 G HA3 0.347 4.307 3.960 0.001 0.000 0.238 139 G C 1.140 176.127 174.900 0.146 0.000 1.022 139 G CA 0.436 45.616 45.100 0.134 0.000 0.880 139 G HN 0.477 nan 8.290 nan 0.000 0.533 140 G N 1.631 110.552 108.800 0.201 0.000 2.418 140 G HA2 -0.189 3.771 3.960 0.001 0.000 0.217 140 G HA3 -0.189 3.771 3.960 0.001 0.000 0.217 140 G C 1.797 176.744 174.900 0.079 0.000 1.158 140 G CA 1.483 46.772 45.100 0.315 0.000 0.771 140 G HN 0.460 nan 8.290 nan 0.000 0.545 141 Q N 0.931 120.741 119.800 0.017 0.000 2.181 141 Q HA -0.078 4.263 4.340 0.001 0.000 0.205 141 Q C 2.396 178.330 176.000 -0.109 0.000 0.980 141 Q CA 1.772 57.523 55.803 -0.087 0.000 0.862 141 Q CB -1.243 27.452 28.738 -0.072 0.000 0.905 141 Q HN 0.343 nan 8.270 nan 0.000 0.429 142 V N 1.343 121.216 119.914 -0.068 0.000 2.379 142 V HA -0.185 3.936 4.120 0.001 0.000 0.245 142 V C 2.546 178.559 176.094 -0.135 0.000 1.044 142 V CA 1.410 63.664 62.300 -0.076 0.000 1.036 142 V CB -0.453 31.355 31.823 -0.024 0.000 0.664 142 V HN 0.238 nan 8.190 nan 0.000 0.453 143 I N 0.509 120.980 120.570 -0.166 0.000 2.226 143 I HA -0.217 3.954 4.170 0.001 0.000 0.245 143 I C 2.663 178.506 176.117 -0.456 0.000 1.100 143 I CA 1.462 62.610 61.300 -0.253 0.000 1.374 143 I CB -0.613 37.280 38.000 -0.179 0.000 1.057 143 I HN 0.277 nan 8.210 nan 0.000 0.413 144 A N 0.924 123.370 122.820 -0.625 0.000 1.877 144 A HA -0.256 4.065 4.320 0.001 0.000 0.216 144 A C 2.349 179.766 177.584 -0.278 0.000 1.186 144 A CA 1.942 53.665 52.037 -0.524 0.000 0.620 144 A CB -0.550 18.266 19.000 -0.306 0.000 0.822 144 A HN 0.291 nan 8.150 nan 0.000 0.443 145 R N -0.660 119.712 120.500 -0.214 0.000 2.091 145 R HA -0.100 4.241 4.340 0.001 0.000 0.238 145 R C 1.918 178.081 176.300 -0.230 0.000 1.136 145 R CA 2.118 58.114 56.100 -0.172 0.000 0.959 145 R CB -0.525 29.694 30.300 -0.137 0.000 0.856 145 R HN 0.419 nan 8.270 nan 0.000 0.437 146 M N -0.376 119.077 119.600 -0.245 0.000 2.229 146 M HA -0.054 4.427 4.480 0.001 0.000 0.264 146 M C 1.792 177.899 176.300 -0.322 0.000 1.063 146 M CA 1.231 56.355 55.300 -0.294 0.000 1.114 146 M CB -0.651 31.854 32.600 -0.158 0.000 1.387 146 M HN 0.155 nan 8.290 nan 0.000 0.420 147 M N -0.028 119.392 119.600 -0.299 0.000 2.159 147 M HA -0.159 4.322 4.480 0.001 0.000 0.263 147 M C 2.017 178.186 176.300 -0.220 0.000 1.063 147 M CA 1.491 56.612 55.300 -0.299 0.000 1.110 147 M CB -1.421 30.810 32.600 -0.614 0.000 1.374 147 M HN 0.378 nan 8.290 nan 0.000 0.411 148 Q N -0.463 119.212 119.800 -0.208 0.000 2.046 148 Q HA -0.158 4.183 4.340 0.001 0.000 0.200 148 Q C 2.281 178.162 176.000 -0.197 0.000 0.975 148 Q CA 1.344 57.056 55.803 -0.152 0.000 0.836 148 Q CB -0.301 28.369 28.738 -0.114 0.000 0.896 148 Q HN 0.505 nan 8.270 nan 0.000 0.428 149 R N -0.224 120.095 120.500 -0.302 0.000 2.075 149 R HA -0.138 4.203 4.340 0.001 0.000 0.232 149 R C 1.981 178.016 176.300 -0.442 0.000 1.126 149 R CA 1.273 57.147 56.100 -0.376 0.000 0.963 149 R CB 0.084 30.072 30.300 -0.520 0.000 0.858 149 R HN 0.346 nan 8.270 nan 0.000 0.435 150 H N -1.522 117.286 119.070 -0.437 0.000 2.431 150 H HA 0.000 4.557 4.556 0.001 0.000 0.295 150 H C 0.911 175.871 175.328 -0.614 0.000 1.038 150 H CA 1.160 56.801 56.048 -0.679 0.000 1.360 150 H CB 0.120 29.158 29.762 -1.207 0.000 1.433 150 H HN 0.349 nan 8.280 nan 0.000 0.536 151 Y N -0.883 119.423 120.300 0.010 0.000 2.481 151 Y HA 0.283 4.834 4.550 0.001 0.000 0.247 151 Y C 1.642 177.523 175.900 -0.032 0.000 1.151 151 Y CA 0.036 58.126 58.100 -0.017 0.000 1.238 151 Y CB 1.046 39.480 38.460 -0.043 0.000 1.179 151 Y HN 0.211 nan 8.280 nan 0.000 0.524 152 G N 1.273 110.091 108.800 0.031 0.000 2.179 152 G HA2 -0.300 3.661 3.960 0.001 0.000 0.257 152 G HA3 -0.300 3.661 3.960 0.001 0.000 0.257 152 G C 0.029 174.943 174.900 0.023 0.000 1.010 152 G CA 0.242 45.350 45.100 0.014 0.000 0.736 152 G HN 0.134 nan 8.290 nan 0.000 0.513 153 V N 1.038 120.964 119.914 0.020 0.000 2.599 153 V HA 0.216 4.336 4.120 0.001 0.000 0.300 153 V C 1.054 177.158 176.094 0.017 0.000 1.034 153 V CA 0.103 62.420 62.300 0.027 0.000 1.115 153 V CB 1.120 32.937 31.823 -0.010 0.000 0.934 153 V HN 0.520 nan 8.190 nan 0.000 0.485 154 D N 7.892 128.311 120.400 0.032 0.000 2.455 154 D HA 0.054 4.695 4.640 0.001 0.000 0.241 154 D C -1.087 175.229 176.300 0.026 0.000 1.138 154 D CA -1.620 52.392 54.000 0.020 0.000 0.877 154 D CB 1.378 42.191 40.800 0.022 0.000 1.187 154 D HN 0.267 nan 8.370 nan 0.000 0.451 155 P HA -0.155 nan 4.420 nan 0.000 0.219 155 P C 0.615 177.899 177.300 -0.027 0.000 1.146 155 P CA 1.126 64.228 63.100 0.003 0.000 0.808 155 P CB 0.191 31.880 31.700 -0.017 0.000 0.779 156 E N -0.290 119.897 120.200 -0.022 0.000 2.347 156 E HA 0.003 4.353 4.350 0.001 0.000 0.196 156 E C 1.555 178.157 176.600 0.004 0.000 1.008 156 E CA 0.638 57.020 56.400 -0.030 0.000 0.852 156 E CB -0.228 29.459 29.700 -0.022 0.000 0.783 156 E HN 0.213 nan 8.360 nan 0.000 0.505 157 A N 0.491 123.337 122.820 0.044 0.000 2.415 157 A HA 0.200 4.521 4.320 0.001 0.000 0.248 157 A C 1.015 178.708 177.584 0.182 0.000 1.299 157 A CA -0.080 52.007 52.037 0.084 0.000 0.899 157 A CB 0.064 19.118 19.000 0.091 0.000 0.997 157 A HN 0.106 nan 8.150 nan 0.000 0.506 158 L N -1.108 120.230 121.223 0.192 0.000 3.202 158 L HA 0.228 4.569 4.340 0.001 0.000 0.278 158 L C 1.940 179.019 176.870 0.349 0.000 1.268 158 L CA 0.118 55.191 54.840 0.388 0.000 1.034 158 L CB 0.487 42.789 42.059 0.406 0.000 1.407 158 L HN 0.412 nan 8.230 nan 0.000 0.581 159 G N 0.446 109.330 108.800 0.139 0.000 2.450 159 G HA2 -0.339 3.621 3.960 0.001 0.000 0.220 159 G HA3 -0.339 3.621 3.960 0.001 0.000 0.220 159 G C 1.340 176.247 174.900 0.012 0.000 1.130 159 G CA 0.527 45.647 45.100 0.033 0.000 0.760 159 G HN 0.413 nan 8.290 nan 0.000 0.557 160 F N 0.714 120.562 119.950 -0.171 0.000 2.192 160 F HA -0.136 4.392 4.527 0.001 0.000 0.301 160 F C 1.900 177.361 175.800 -0.564 0.000 1.079 160 F CA 1.181 58.910 58.000 -0.452 0.000 1.303 160 F CB -0.070 38.565 39.000 -0.608 0.000 1.024 160 F HN 0.253 nan 8.300 nan 0.000 0.494 161 Y N -1.709 118.565 120.300 -0.043 0.000 2.466 161 Y HA 0.141 4.692 4.550 0.001 0.000 0.272 161 Y C -0.096 175.601 175.900 -0.338 0.000 1.169 161 Y CA -0.232 57.764 58.100 -0.173 0.000 1.285 161 Y CB -0.284 38.192 38.460 0.026 0.000 1.078 161 Y HN -0.018 nan 8.280 nan 0.000 0.523 162 H N -1.162 117.769 119.070 -0.230 0.000 2.538 162 H HA 0.351 4.908 4.556 0.001 0.000 0.353 162 H C -1.504 173.620 175.328 -0.339 0.000 1.109 162 H CA -1.375 54.591 56.048 -0.137 0.000 1.192 162 H CB 0.763 30.498 29.762 -0.044 0.000 1.555 162 H HN -0.114 nan 8.280 nan 0.000 0.518 163 F N 1.703 121.640 119.950 -0.022 0.000 2.311 163 F HA 0.237 4.764 4.527 0.001 0.000 0.371 163 F C 1.200 176.962 175.800 -0.064 0.000 1.083 163 F CA -0.345 57.598 58.000 -0.095 0.000 1.113 163 F CB 0.967 39.852 39.000 -0.192 0.000 1.349 163 F HN 0.649 nan 8.300 nan 0.000 0.470 164 E N 1.755 121.997 120.200 0.072 0.000 2.347 164 E HA -0.055 4.295 4.350 0.001 0.000 0.196 164 E C 2.005 178.630 176.600 0.042 0.000 1.008 164 E CA 0.585 57.015 56.400 0.050 0.000 0.852 164 E CB 0.199 29.910 29.700 0.018 0.000 0.783 164 E HN 0.833 nan 8.360 nan 0.000 0.505 165 G N 1.640 110.468 108.800 0.046 0.000 3.141 165 G HA2 0.173 4.133 3.960 0.001 0.000 0.218 165 G HA3 0.173 4.133 3.960 0.001 0.000 0.218 165 G C 0.638 175.544 174.900 0.010 0.000 1.170 165 G CA -0.145 44.974 45.100 0.032 0.000 0.769 165 G HN 0.191 nan 8.290 nan 0.000 0.546 166 I N -3.404 117.152 120.570 -0.024 0.000 3.002 166 I HA 0.871 5.041 4.170 0.001 0.000 0.310 166 I C 0.278 176.393 176.117 -0.004 0.000 1.087 166 I CA -1.556 59.698 61.300 -0.077 0.000 1.017 166 I CB 1.848 39.575 38.000 -0.455 0.000 1.226 166 I HN -0.051 nan 8.210 nan 0.000 0.443 167 A N 2.926 125.789 122.820 0.071 0.000 2.325 167 A HA 0.202 4.522 4.320 0.001 0.000 0.260 167 A C 0.311 177.938 177.584 0.071 0.000 1.133 167 A CA -0.351 51.738 52.037 0.087 0.000 0.801 167 A CB 0.041 19.117 19.000 0.127 0.000 1.092 167 A HN 0.863 nan 8.150 nan 0.000 0.504 168 K N -0.411 120.031 120.400 0.069 0.000 2.477 168 K HA -0.078 4.243 4.320 0.001 0.000 0.275 168 K C 0.760 177.408 176.600 0.080 0.000 1.054 168 K CA -0.230 56.093 56.287 0.061 0.000 1.135 168 K CB -0.033 32.500 32.500 0.054 0.000 0.854 168 K HN 0.535 nan 8.250 nan 0.000 0.484 169 L N 5.494 126.747 121.223 0.051 0.000 1.978 169 L HA -0.285 4.056 4.340 0.001 0.000 0.218 169 L C 2.329 179.249 176.870 0.083 0.000 1.075 169 L CA 1.971 56.840 54.840 0.047 0.000 0.767 169 L CB -0.773 41.296 42.059 0.016 0.000 0.890 169 L HN 0.758 nan 8.230 nan 0.000 0.434 170 K N -0.673 119.764 120.400 0.061 0.000 2.044 170 K HA -0.180 4.141 4.320 0.001 0.000 0.210 170 K C 1.930 178.573 176.600 0.071 0.000 1.049 170 K CA 2.119 58.441 56.287 0.058 0.000 0.927 170 K CB -0.241 32.284 32.500 0.042 0.000 0.713 170 K HN 0.272 nan 8.250 nan 0.000 0.443 171 V N 0.531 120.491 119.914 0.077 0.000 2.407 171 V HA -0.239 3.882 4.120 0.001 0.000 0.248 171 V C 2.196 178.343 176.094 0.088 0.000 1.055 171 V CA 1.859 64.201 62.300 0.070 0.000 1.049 171 V CB -0.681 31.181 31.823 0.066 0.000 0.662 171 V HN 0.345 nan 8.190 nan 0.000 0.455 172 Y N 0.938 121.246 120.300 0.013 0.000 2.200 172 Y HA -0.196 4.354 4.550 0.001 0.000 0.290 172 Y C 2.538 178.466 175.900 0.047 0.000 1.137 172 Y CA 1.799 59.909 58.100 0.017 0.000 1.163 172 Y CB -0.033 38.411 38.460 -0.027 0.000 0.988 172 Y HN 0.140 nan 8.280 nan 0.000 0.518 173 K N -0.232 120.276 120.400 0.180 0.000 2.097 173 K HA -0.160 4.161 4.320 0.001 0.000 0.205 173 K C 1.596 178.261 176.600 0.108 0.000 1.050 173 K CA 1.468 57.834 56.287 0.132 0.000 0.938 173 K CB -0.150 32.401 32.500 0.086 0.000 0.718 173 K HN 0.301 nan 8.250 nan 0.000 0.442 174 D N 0.985 121.424 120.400 0.066 0.000 2.117 174 D HA -0.149 4.492 4.640 0.001 0.000 0.197 174 D C 1.730 178.037 176.300 0.011 0.000 0.987 174 D CA 1.247 55.273 54.000 0.042 0.000 0.829 174 D CB -0.024 40.792 40.800 0.026 0.000 0.961 174 D HN 0.281 nan 8.370 nan 0.000 0.460 175 E N -0.655 119.520 120.200 -0.041 0.000 2.072 175 E HA -0.163 4.187 4.350 0.001 0.000 0.190 175 E C 1.972 178.499 176.600 -0.122 0.000 0.982 175 E CA 0.315 56.652 56.400 -0.106 0.000 0.803 175 E CB -0.160 29.438 29.700 -0.170 0.000 0.755 175 E HN 0.322 nan 8.360 nan 0.000 0.453 176 Y N 1.970 122.112 120.300 -0.265 0.000 2.081 176 Y HA -0.296 4.254 4.550 0.001 0.000 0.280 176 Y C 2.265 178.144 175.900 -0.034 0.000 1.163 176 Y CA 1.874 59.883 58.100 -0.151 0.000 1.135 176 Y CB 0.018 38.433 38.460 -0.076 0.000 0.970 176 Y HN -0.133 nan 8.280 nan 0.000 0.498 177 R N -0.270 120.346 120.500 0.194 0.000 2.105 177 R HA -0.165 4.175 4.340 0.001 0.000 0.239 177 R C 2.034 178.326 176.300 -0.014 0.000 1.135 177 R CA 1.421 57.589 56.100 0.112 0.000 0.967 177 R CB -0.236 30.142 30.300 0.130 0.000 0.861 177 R HN 0.353 nan 8.270 nan 0.000 0.442 178 E N 0.783 120.961 120.200 -0.037 0.000 2.150 178 E HA -0.130 4.220 4.350 0.001 0.000 0.193 178 E C 1.721 178.256 176.600 -0.108 0.000 0.985 178 E CA 1.094 57.456 56.400 -0.063 0.000 0.814 178 E CB 0.042 29.709 29.700 -0.055 0.000 0.752 178 E HN 0.296 nan 8.360 nan 0.000 0.466 179 K N 0.299 120.601 120.400 -0.164 0.000 2.097 179 K HA -0.030 4.291 4.320 0.001 0.000 0.205 179 K C 2.328 178.797 176.600 -0.219 0.000 1.050 179 K CA 0.618 56.777 56.287 -0.213 0.000 0.938 179 K CB -0.113 32.214 32.500 -0.288 0.000 0.718 179 K HN 0.076 nan 8.250 nan 0.000 0.442 180 L N 1.232 122.314 121.223 -0.236 0.000 2.012 180 L HA -0.242 4.098 4.340 0.001 0.000 0.210 180 L C 1.958 178.759 176.870 -0.116 0.000 1.073 180 L CA 1.111 55.845 54.840 -0.176 0.000 0.748 180 L CB -0.520 41.458 42.059 -0.135 0.000 0.891 180 L HN 0.229 nan 8.230 nan 0.000 0.431 181 N N 0.397 119.042 118.700 -0.091 0.000 2.166 181 N HA -0.172 4.569 4.740 0.001 0.000 0.186 181 N C 1.257 176.725 175.510 -0.070 0.000 1.019 181 N CA 1.369 54.380 53.050 -0.066 0.000 0.856 181 N CB -0.483 37.975 38.487 -0.048 0.000 0.993 181 N HN 0.473 nan 8.380 nan 0.000 0.426 182 N N -0.236 118.410 118.700 -0.089 0.000 2.336 182 N HA 0.151 4.892 4.740 0.001 0.000 0.189 182 N C -0.345 175.101 175.510 -0.107 0.000 1.113 182 N CA -0.228 52.770 53.050 -0.088 0.000 0.858 182 N CB 0.492 38.926 38.487 -0.088 0.000 0.970 182 N HN 0.093 nan 8.380 nan 0.000 0.471 183 L N 1.552 122.701 121.223 -0.123 0.000 2.513 183 L HA 0.038 4.379 4.340 0.001 0.000 0.272 183 L C 0.460 177.271 176.870 -0.099 0.000 1.187 183 L CA 0.039 54.792 54.840 -0.144 0.000 0.895 183 L CB 0.450 42.420 42.059 -0.147 0.000 1.147 183 L HN 0.092 nan 8.230 nan 0.000 0.483 184 E N 4.888 125.024 120.200 -0.107 0.000 2.105 184 E HA 0.436 4.786 4.350 0.001 0.000 0.285 184 E C -1.300 175.288 176.600 -0.020 0.000 1.055 184 E CA 0.006 56.372 56.400 -0.058 0.000 0.843 184 E CB 0.421 30.086 29.700 -0.059 0.000 1.067 184 E HN 0.325 nan 8.360 nan 0.000 0.398 185 L N 3.411 124.638 121.223 0.008 0.000 2.410 185 L HA 0.428 4.768 4.340 0.001 0.000 0.270 185 L C 0.167 177.060 176.870 0.039 0.000 0.983 185 L CA -1.196 53.675 54.840 0.052 0.000 0.822 185 L CB 2.008 44.104 42.059 0.062 0.000 1.285 185 L HN 0.544 nan 8.230 nan 0.000 0.409 186 S N -0.223 115.506 115.700 0.047 0.000 2.572 186 S HA 0.017 4.487 4.470 0.001 0.000 0.267 186 S C 0.594 175.213 174.600 0.032 0.000 1.361 186 S CA -0.375 57.844 58.200 0.033 0.000 1.009 186 S CB 0.822 64.040 63.200 0.030 0.000 0.888 186 S HN 0.638 nan 8.310 nan 0.000 0.553 187 D N 0.873 121.286 120.400 0.022 0.000 2.133 187 D HA -0.118 4.523 4.640 0.001 0.000 0.195 187 D C 1.794 178.113 176.300 0.031 0.000 0.997 187 D CA 1.801 55.814 54.000 0.022 0.000 0.840 187 D CB -0.415 40.394 40.800 0.015 0.000 0.947 187 D HN 0.827 nan 8.370 nan 0.000 0.452 188 E N 0.864 121.080 120.200 0.026 0.000 2.077 188 E HA -0.166 4.185 4.350 0.001 0.000 0.193 188 E C 1.973 178.604 176.600 0.053 0.000 0.989 188 E CA 1.263 57.678 56.400 0.026 0.000 0.800 188 E CB -0.111 29.589 29.700 0.000 0.000 0.746 188 E HN 0.324 nan 8.360 nan 0.000 0.452 189 Q N -0.272 119.565 119.800 0.061 0.000 2.079 189 Q HA -0.115 4.225 4.340 0.001 0.000 0.200 189 Q C 2.380 178.455 176.000 0.126 0.000 0.974 189 Q CA 1.428 57.293 55.803 0.104 0.000 0.840 189 Q CB -0.212 28.596 28.738 0.117 0.000 0.898 189 Q HN 0.173 nan 8.270 nan 0.000 0.430 190 R N 1.119 121.669 120.500 0.085 0.000 2.073 190 R HA -0.181 4.160 4.340 0.001 0.000 0.234 190 R C 1.812 178.148 176.300 0.059 0.000 1.134 190 R CA 1.603 57.740 56.100 0.061 0.000 0.952 190 R CB 0.051 30.372 30.300 0.034 0.000 0.850 190 R HN 0.299 nan 8.270 nan 0.000 0.433 191 E N -1.138 119.102 120.200 0.067 0.000 2.077 191 E HA -0.247 4.103 4.350 0.001 0.000 0.193 191 E C 1.898 178.558 176.600 0.099 0.000 0.989 191 E CA 1.442 57.880 56.400 0.064 0.000 0.800 191 E CB -0.189 29.544 29.700 0.056 0.000 0.746 191 E HN 0.469 nan 8.360 nan 0.000 0.452 192 H N 0.877 119.956 119.070 0.015 0.000 2.353 192 H HA -0.064 4.492 4.556 0.001 0.000 0.300 192 H C 2.028 177.372 175.328 0.026 0.000 1.090 192 H CA 1.418 57.477 56.048 0.018 0.000 1.327 192 H CB -0.165 29.606 29.762 0.015 0.000 1.383 192 H HN 0.108 nan 8.280 nan 0.000 0.508 193 L N -0.454 120.780 121.223 0.019 0.000 2.017 193 L HA -0.127 4.213 4.340 0.001 0.000 0.208 193 L C 2.070 178.912 176.870 -0.046 0.000 1.073 193 L CA 1.284 56.103 54.840 -0.034 0.000 0.745 193 L CB -0.240 41.842 42.059 0.039 0.000 0.894 193 L HN 0.325 nan 8.230 nan 0.000 0.432 194 L N -0.012 121.199 121.223 -0.020 0.000 2.083 194 L HA -0.248 4.092 4.340 0.001 0.000 0.209 194 L C 2.677 179.533 176.870 -0.022 0.000 1.083 194 L CA 1.552 56.380 54.840 -0.020 0.000 0.752 194 L CB -0.530 41.523 42.059 -0.010 0.000 0.899 194 L HN 0.314 nan 8.230 nan 0.000 0.433 195 K N 0.319 120.701 120.400 -0.030 0.000 2.057 195 K HA -0.246 4.075 4.320 0.001 0.000 0.206 195 K C 2.056 178.611 176.600 -0.076 0.000 1.050 195 K CA 1.516 57.781 56.287 -0.037 0.000 0.935 195 K CB 0.084 32.575 32.500 -0.014 0.000 0.715 195 K HN 0.039 nan 8.250 nan 0.000 0.439 196 E N 0.482 120.602 120.200 -0.134 0.000 2.153 196 E HA -0.106 4.245 4.350 0.001 0.000 0.194 196 E C 1.593 178.095 176.600 -0.163 0.000 0.988 196 E CA 1.352 57.659 56.400 -0.156 0.000 0.811 196 E CB -0.160 29.422 29.700 -0.196 0.000 0.746 196 E HN 0.428 nan 8.360 nan 0.000 0.466 197 A N -0.479 122.291 122.820 -0.083 0.000 1.873 197 A HA -0.173 4.148 4.320 0.001 0.000 0.215 197 A C 2.420 180.050 177.584 0.077 0.000 1.186 197 A CA 2.047 54.087 52.037 0.005 0.000 0.616 197 A CB -1.099 17.971 19.000 0.116 0.000 0.823 197 A HN 0.341 nan 8.150 nan 0.000 0.442 198 T N 0.603 115.190 114.554 0.056 0.000 2.635 198 T HA -0.181 4.169 4.350 0.001 0.000 0.267 198 T C 1.515 176.183 174.700 -0.053 0.000 1.040 198 T CA 1.800 63.926 62.100 0.044 0.000 1.156 198 T CB -0.547 68.322 68.868 0.002 0.000 0.863 198 T HN 0.490 nan 8.240 nan 0.000 0.430 199 D N 1.122 121.439 120.400 -0.139 0.000 2.149 199 D HA -0.020 4.620 4.640 0.001 0.000 0.198 199 D C 2.306 178.387 176.300 -0.365 0.000 0.990 199 D CA 1.180 55.007 54.000 -0.288 0.000 0.839 199 D CB -0.506 40.160 40.800 -0.224 0.000 0.948 199 D HN 0.438 nan 8.370 nan 0.000 0.460 200 A N 0.094 122.763 122.820 -0.251 0.000 1.902 200 A HA -0.140 4.180 4.320 0.001 0.000 0.217 200 A C 2.124 179.455 177.584 -0.423 0.000 1.181 200 A CA 0.900 52.771 52.037 -0.276 0.000 0.623 200 A CB -1.025 17.642 19.000 -0.556 0.000 0.818 200 A HN 0.169 nan 8.150 nan 0.000 0.443 201 F N -0.071 119.654 119.950 -0.375 0.000 2.134 201 F HA -0.176 4.352 4.527 0.001 0.000 0.299 201 F C 2.434 177.663 175.800 -0.952 0.000 1.097 201 F CA 1.520 59.196 58.000 -0.541 0.000 1.264 201 F CB -0.222 38.562 39.000 -0.360 0.000 1.001 201 F HN 0.039 nan 8.300 nan 0.000 0.479 202 V N -0.440 119.159 119.914 -0.525 0.000 2.332 202 V HA -0.340 3.781 4.120 0.001 0.000 0.248 202 V C 2.092 177.909 176.094 -0.461 0.000 1.055 202 V CA 1.835 63.852 62.300 -0.471 0.000 1.038 202 V CB -0.877 30.755 31.823 -0.318 0.000 0.651 202 V HN 0.265 nan 8.190 nan 0.000 0.450 203 F N 0.358 120.000 119.950 -0.514 0.000 2.134 203 F HA -0.162 4.365 4.527 0.001 0.000 0.299 203 F C 2.543 177.899 175.800 -0.739 0.000 1.097 203 F CA 1.522 59.123 58.000 -0.665 0.000 1.264 203 F CB -0.374 37.943 39.000 -1.140 0.000 1.001 203 F HN 0.202 nan 8.300 nan 0.000 0.479 204 N N -0.355 117.952 118.700 -0.655 0.000 2.142 204 N HA -0.164 4.577 4.740 0.001 0.000 0.186 204 N C 1.539 176.755 175.510 -0.490 0.000 1.023 204 N CA 1.343 53.986 53.050 -0.678 0.000 0.852 204 N CB -0.655 37.418 38.487 -0.690 0.000 0.998 204 N HN 0.490 nan 8.380 nan 0.000 0.424 205 H N 0.839 119.773 119.070 -0.226 0.000 2.319 205 H HA -0.059 4.497 4.556 0.001 0.000 0.297 205 H C 1.896 177.204 175.328 -0.035 0.000 1.097 205 H CA 0.972 56.984 56.048 -0.060 0.000 1.285 205 H CB 0.227 29.983 29.762 -0.009 0.000 1.368 205 H HN 0.202 nan 8.280 nan 0.000 0.495 206 Q N 0.405 120.225 119.800 0.034 0.000 2.230 206 Q HA -0.068 4.272 4.340 0.001 0.000 0.202 206 Q C 2.641 178.656 176.000 0.026 0.000 0.963 206 Q CA 0.623 56.449 55.803 0.039 0.000 0.866 206 Q CB -0.120 28.634 28.738 0.026 0.000 0.931 206 Q HN 0.365 nan 8.270 nan 0.000 0.452 207 V N 0.625 120.505 119.914 -0.056 0.000 2.358 207 V HA -0.210 3.911 4.120 0.001 0.000 0.246 207 V C 2.004 178.143 176.094 0.074 0.000 1.047 207 V CA 1.460 63.748 62.300 -0.020 0.000 1.035 207 V CB -0.605 31.155 31.823 -0.106 0.000 0.658 207 V HN 0.154 nan 8.190 nan 0.000 0.452 208 F N 0.826 120.790 119.950 0.023 0.000 2.186 208 F HA -0.056 4.472 4.527 0.001 0.000 0.299 208 F C 2.422 178.230 175.800 0.013 0.000 1.090 208 F CA 0.784 58.793 58.000 0.015 0.000 1.307 208 F CB -1.454 37.637 39.000 0.151 0.000 1.019 208 F HN 0.127 nan 8.300 nan 0.000 0.489 209 A N -0.034 122.923 122.820 0.229 0.000 1.902 209 A HA -0.179 4.141 4.320 0.001 0.000 0.217 209 A C 2.067 179.704 177.584 0.088 0.000 1.181 209 A CA 1.950 54.074 52.037 0.146 0.000 0.623 209 A CB -0.801 18.268 19.000 0.115 0.000 0.818 209 A HN 0.236 nan 8.150 nan 0.000 0.443 210 D N 0.037 120.473 120.400 0.060 0.000 2.097 210 D HA -0.118 4.523 4.640 0.001 0.000 0.195 210 D C 1.952 178.243 176.300 -0.015 0.000 0.989 210 D CA 1.088 55.104 54.000 0.027 0.000 0.827 210 D CB -0.372 40.443 40.800 0.025 0.000 0.966 210 D HN 0.432 nan 8.370 nan 0.000 0.456 211 L N 0.481 121.647 121.223 -0.095 0.000 2.046 211 L HA -0.035 4.306 4.340 0.001 0.000 0.208 211 L C 1.716 178.514 176.870 -0.120 0.000 1.077 211 L CA 1.052 55.718 54.840 -0.290 0.000 0.747 211 L CB -0.680 40.836 42.059 -0.905 0.000 0.896 211 L HN 0.009 nan 8.230 nan 0.000 0.432 212 G N 0.000 108.817 108.800 0.028 0.000 5.446 212 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 212 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 212 G CA 0.000 45.218 45.100 0.197 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925