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 1to2_1_E DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQHHHHH H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.549 177.584 -0.059 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 2 Q N 0.966 120.733 119.800 -0.055 0.000 2.327 2 Q HA 0.628 4.968 4.340 0.000 0.000 0.254 2 Q C -0.472 175.488 176.000 -0.066 0.000 0.952 2 Q CA -0.027 55.733 55.803 -0.072 0.000 0.884 2 Q CB 0.706 29.412 28.738 -0.053 0.000 1.224 2 Q HN 0.726 nan 8.270 nan 0.000 0.422 3 S N 1.948 117.595 115.700 -0.088 0.000 2.501 3 S HA 0.454 4.924 4.470 0.000 0.000 0.301 3 S C -1.040 173.535 174.600 -0.041 0.000 1.096 3 S CA -0.793 57.371 58.200 -0.060 0.000 1.063 3 S CB 1.811 64.966 63.200 -0.076 0.000 1.042 3 S HN 0.508 nan 8.310 nan 0.000 0.494 4 V N 4.435 124.345 119.914 -0.007 0.000 2.318 4 V HA 0.294 4.415 4.120 0.000 0.000 0.271 4 V C -2.232 173.877 176.094 0.025 0.000 1.030 4 V CA -1.878 60.429 62.300 0.011 0.000 0.844 4 V CB 0.389 32.231 31.823 0.033 0.000 1.015 4 V HN 0.665 nan 8.190 nan 0.000 0.460 5 P HA 0.002 nan 4.420 nan 0.000 0.267 5 P C 0.546 177.860 177.300 0.024 0.000 1.200 5 P CA -0.047 63.065 63.100 0.019 0.000 0.772 5 P CB 0.287 31.967 31.700 -0.032 0.000 0.855 6 Y N 1.179 121.517 120.300 0.063 0.000 2.256 6 Y HA -0.108 4.442 4.550 0.000 0.000 0.288 6 Y C 2.102 178.041 175.900 0.066 0.000 1.155 6 Y CA 1.675 59.807 58.100 0.053 0.000 1.203 6 Y CB -1.571 36.915 38.460 0.043 0.000 0.980 6 Y HN 0.363 nan 8.280 nan 0.000 0.530 7 G N 0.718 109.066 108.800 -0.754 0.000 2.422 7 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 7 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 7 G C 1.585 176.459 174.900 -0.042 0.000 1.140 7 G CA 1.204 46.001 45.100 -0.505 0.000 0.775 7 G HN 0.407 nan 8.290 nan 0.000 0.545 8 V N 1.164 121.101 119.914 0.038 0.000 2.343 8 V HA -0.173 3.947 4.120 0.000 0.000 0.247 8 V C 3.073 179.179 176.094 0.019 0.000 1.051 8 V CA 2.210 64.547 62.300 0.061 0.000 1.036 8 V CB -0.443 31.400 31.823 0.032 0.000 0.654 8 V HN 0.358 nan 8.190 nan 0.000 0.451 9 S N -0.817 114.896 115.700 0.022 0.000 2.383 9 S HA -0.259 4.212 4.470 0.000 0.000 0.227 9 S C 1.974 176.588 174.600 0.024 0.000 1.026 9 S CA 1.554 59.767 58.200 0.022 0.000 0.981 9 S CB -0.292 62.940 63.200 0.053 0.000 0.818 9 S HN 0.676 nan 8.310 nan 0.000 0.472 10 Q N 0.989 120.816 119.800 0.045 0.000 2.167 10 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 10 Q C 1.910 177.917 176.000 0.011 0.000 0.970 10 Q CA 1.303 57.138 55.803 0.053 0.000 0.855 10 Q CB -0.252 28.546 28.738 0.100 0.000 0.911 10 Q HN 0.801 nan 8.270 nan 0.000 0.438 11 I N -3.053 117.515 120.570 -0.003 0.000 3.684 11 I HA 0.116 4.286 4.170 0.000 0.000 0.304 11 I C -0.177 175.926 176.117 -0.023 0.000 1.278 11 I CA 0.225 61.523 61.300 -0.005 0.000 1.272 11 I CB 0.130 38.144 38.000 0.022 0.000 1.029 11 I HN 0.041 nan 8.210 nan 0.000 0.458 12 K N 0.191 120.569 120.400 -0.037 0.000 3.338 12 K HA -0.198 4.122 4.320 0.000 0.000 0.292 12 K C 1.228 177.761 176.600 -0.112 0.000 1.268 12 K CA 0.467 56.715 56.287 -0.066 0.000 0.853 12 K CB -1.939 30.520 32.500 -0.069 0.000 1.342 12 K HN 0.603 nan 8.250 nan 0.000 0.501 13 A N 0.586 123.320 122.820 -0.144 0.000 1.933 13 A HA -0.086 4.234 4.320 0.000 0.000 0.218 13 A C -0.636 176.588 177.584 -0.600 0.000 1.175 13 A CA 1.421 53.274 52.037 -0.307 0.000 0.628 13 A CB -0.688 18.160 19.000 -0.254 0.000 0.814 13 A HN 0.263 nan 8.150 nan 0.000 0.444 14 P HA -0.114 nan 4.420 nan 0.000 0.219 14 P C 1.602 178.805 177.300 -0.161 0.000 1.146 14 P CA 1.643 64.569 63.100 -0.289 0.000 0.808 14 P CB -0.045 31.605 31.700 -0.083 0.000 0.779 15 A N -0.661 122.082 122.820 -0.129 0.000 1.930 15 A HA -0.140 4.180 4.320 0.000 0.000 0.217 15 A C 2.085 179.651 177.584 -0.029 0.000 1.175 15 A CA 1.197 53.199 52.037 -0.058 0.000 0.627 15 A CB -1.419 17.550 19.000 -0.051 0.000 0.815 15 A HN 0.073 nan 8.150 nan 0.000 0.443 16 L N -0.700 120.486 121.223 -0.061 0.000 2.056 16 L HA -0.161 4.179 4.340 0.000 0.000 0.207 16 L C 2.357 179.311 176.870 0.141 0.000 1.078 16 L CA 2.113 56.985 54.840 0.053 0.000 0.749 16 L CB -1.756 40.335 42.059 0.054 0.000 0.901 16 L HN 0.605 nan 8.230 nan 0.000 0.433 17 H N -0.562 118.522 119.070 0.024 0.000 2.352 17 H HA -0.147 4.409 4.556 0.000 0.000 0.299 17 H C 2.426 177.733 175.328 -0.035 0.000 1.097 17 H CA 1.424 57.467 56.048 -0.007 0.000 1.311 17 H CB 0.145 29.900 29.762 -0.011 0.000 1.377 17 H HN 0.417 nan 8.280 nan 0.000 0.504 18 S N 0.837 116.593 115.700 0.094 0.000 2.423 18 S HA -0.173 4.297 4.470 0.000 0.000 0.231 18 S C 1.857 176.452 174.600 -0.008 0.000 1.014 18 S CA 0.936 59.154 58.200 0.029 0.000 0.965 18 S CB -0.114 63.097 63.200 0.018 0.000 0.785 18 S HN 0.472 nan 8.310 nan 0.000 0.495 19 Q N 0.699 120.503 119.800 0.007 0.000 2.436 19 Q HA 0.217 4.557 4.340 0.000 0.000 0.209 19 Q C 1.380 177.234 176.000 -0.243 0.000 0.965 19 Q CA 0.527 56.317 55.803 -0.021 0.000 0.910 19 Q CB -0.168 28.649 28.738 0.132 0.000 0.980 19 Q HN 0.851 nan 8.270 nan 0.000 0.491 20 G N -0.511 108.129 108.800 -0.266 0.000 2.154 20 G HA2 -0.218 3.742 3.960 0.000 0.000 0.186 20 G HA3 -0.218 3.742 3.960 0.000 0.000 0.186 20 G C -0.688 173.866 174.900 -0.577 0.000 1.000 20 G CA -0.552 44.281 45.100 -0.444 0.000 0.664 20 G HN 0.208 nan 8.290 nan 0.000 0.513 21 Y N 0.817 121.119 120.300 0.003 0.000 2.335 21 Y HA 0.591 5.141 4.550 0.000 0.000 0.338 21 Y C 1.121 177.059 175.900 0.063 0.000 0.977 21 Y CA -0.226 57.872 58.100 -0.003 0.000 1.114 21 Y CB 2.290 40.724 38.460 -0.043 0.000 1.182 21 Y HN 0.286 nan 8.280 nan 0.000 0.463 22 T N -1.999 112.648 114.554 0.156 0.000 3.403 22 T HA 0.395 4.746 4.350 0.000 0.000 0.308 22 T C 1.026 175.762 174.700 0.061 0.000 0.952 22 T CA 0.017 62.157 62.100 0.067 0.000 0.970 22 T CB -0.076 68.739 68.868 -0.088 0.000 1.189 22 T HN 1.081 nan 8.240 nan 0.000 0.528 23 G N 1.307 110.162 108.800 0.092 0.000 2.141 23 G HA2 -0.260 3.701 3.960 0.000 0.000 0.242 23 G HA3 -0.260 3.701 3.960 0.000 0.000 0.242 23 G C 0.174 175.105 174.900 0.052 0.000 0.982 23 G CA 0.055 45.194 45.100 0.065 0.000 0.662 23 G HN 0.896 nan 8.290 nan 0.000 0.527 24 S N 0.648 116.378 115.700 0.050 0.000 2.552 24 S HA 0.362 4.832 4.470 0.000 0.000 0.289 24 S C 1.520 176.147 174.600 0.044 0.000 1.304 24 S CA 0.950 59.172 58.200 0.036 0.000 1.063 24 S CB 0.069 63.286 63.200 0.028 0.000 0.848 24 S HN 0.831 nan 8.310 nan 0.000 0.499 25 N N 0.688 119.415 118.700 0.045 0.000 2.863 25 N HA -0.153 4.588 4.740 0.000 0.000 0.245 25 N C -0.667 174.882 175.510 0.065 0.000 1.001 25 N CA 0.959 54.041 53.050 0.053 0.000 0.901 25 N CB -1.631 36.880 38.487 0.040 0.000 1.124 25 N HN 0.345 nan 8.380 nan 0.000 0.582 26 V N 1.469 121.426 119.914 0.072 0.000 2.407 26 V HA 0.210 4.330 4.120 0.000 0.000 0.278 26 V C 0.741 176.909 176.094 0.125 0.000 1.037 26 V CA -0.489 61.859 62.300 0.080 0.000 0.900 26 V CB 1.813 33.676 31.823 0.068 0.000 0.983 26 V HN -0.021 nan 8.190 nan 0.000 0.459 27 K N 3.845 124.325 120.400 0.133 0.000 2.248 27 K HA 0.594 4.914 4.320 0.000 0.000 0.281 27 K C -1.070 175.641 176.600 0.184 0.000 1.054 27 K CA -0.407 56.011 56.287 0.219 0.000 0.903 27 K CB 1.697 34.239 32.500 0.069 0.000 1.077 27 K HN 0.462 nan 8.250 nan 0.000 0.474 28 V N 2.525 122.606 119.914 0.279 0.000 2.407 28 V HA 0.354 4.474 4.120 0.000 0.000 0.291 28 V C -0.278 175.987 176.094 0.285 0.000 1.018 28 V CA -1.035 61.389 62.300 0.208 0.000 0.842 28 V CB 1.480 33.389 31.823 0.144 0.000 0.996 28 V HN 0.853 nan 8.190 nan 0.000 0.426 29 A N 4.832 127.789 122.820 0.228 0.000 2.276 29 A HA 0.676 4.997 4.320 0.000 0.000 0.300 29 A C -0.281 177.401 177.584 0.164 0.000 1.235 29 A CA -0.362 51.826 52.037 0.251 0.000 0.867 29 A CB 0.748 19.897 19.000 0.249 0.000 1.137 29 A HN 0.691 nan 8.150 nan 0.000 0.527 30 V N 5.458 125.457 119.914 0.142 0.000 2.339 30 V HA 0.147 4.267 4.120 0.000 0.000 0.261 30 V C 0.090 176.231 176.094 0.079 0.000 1.058 30 V CA 0.114 62.470 62.300 0.093 0.000 0.897 30 V CB 0.200 32.063 31.823 0.066 0.000 1.052 30 V HN 0.713 nan 8.190 nan 0.000 0.480 31 I N 5.497 126.117 120.570 0.083 0.000 2.281 31 I HA 0.411 4.581 4.170 0.000 0.000 0.293 31 I C 0.234 176.396 176.117 0.075 0.000 1.085 31 I CA 0.512 61.853 61.300 0.068 0.000 1.257 31 I CB 0.418 38.466 38.000 0.079 0.000 1.430 31 I HN 0.666 nan 8.210 nan 0.000 0.489 32 D N 2.584 123.022 120.400 0.063 0.000 4.052 32 D HA 0.063 4.703 4.640 0.000 0.000 0.347 32 D C 0.341 176.684 176.300 0.072 0.000 1.574 32 D CA -0.096 53.965 54.000 0.102 0.000 0.972 32 D CB 1.081 41.970 40.800 0.148 0.000 1.472 32 D HN 0.287 nan 8.370 nan 0.000 0.623 33 S N 0.053 115.814 115.700 0.101 0.000 2.660 33 S HA 0.517 4.988 4.470 0.000 0.000 0.227 33 S C 0.899 175.514 174.600 0.024 0.000 0.948 33 S CA 0.951 59.189 58.200 0.063 0.000 0.948 33 S CB -0.047 63.208 63.200 0.092 0.000 0.779 33 S HN 0.977 nan 8.310 nan 0.000 0.487 34 G N 0.614 109.415 108.800 0.001 0.000 2.592 34 G HA2 0.020 3.980 3.960 0.000 0.000 0.684 34 G HA3 0.020 3.980 3.960 0.000 0.000 0.684 34 G C -1.153 173.756 174.900 0.016 0.000 1.291 34 G CA -0.605 44.477 45.100 -0.031 0.000 0.891 34 G HN 0.573 nan 8.290 nan 0.000 0.544 35 I N 0.125 120.716 120.570 0.035 0.000 2.607 35 I HA 0.270 4.440 4.170 0.000 0.000 0.290 35 I C -0.918 175.251 176.117 0.087 0.000 1.129 35 I CA -0.828 60.505 61.300 0.055 0.000 1.042 35 I CB 2.157 40.193 38.000 0.060 0.000 1.242 35 I HN 0.567 nan 8.210 nan 0.000 0.421 36 D N 3.990 124.425 120.400 0.059 0.000 2.346 36 D HA 0.013 4.653 4.640 0.000 0.000 0.267 36 D C 1.258 177.599 176.300 0.068 0.000 1.320 36 D CA 0.220 54.261 54.000 0.069 0.000 0.951 36 D CB 0.917 41.753 40.800 0.060 0.000 1.079 36 D HN 0.583 nan 8.370 nan 0.000 0.509 37 S N 1.538 117.280 115.700 0.070 0.000 2.555 37 S HA -0.069 4.401 4.470 0.000 0.000 0.230 37 S C 1.550 176.135 174.600 -0.026 0.000 0.978 37 S CA 0.085 58.281 58.200 -0.007 0.000 0.934 37 S CB 0.127 63.255 63.200 -0.120 0.000 0.766 37 S HN 0.234 nan 8.310 nan 0.000 0.533 38 S N 0.744 116.443 115.700 -0.002 0.000 2.593 38 S HA 0.113 4.583 4.470 0.000 0.000 0.217 38 S C 0.479 175.064 174.600 -0.026 0.000 0.966 38 S CA -0.353 57.832 58.200 -0.026 0.000 0.914 38 S CB -0.369 62.810 63.200 -0.035 0.000 0.776 38 S HN 0.670 nan 8.310 nan 0.000 0.523 39 H N 3.608 122.636 119.070 -0.070 0.000 2.929 39 H HA 0.090 4.646 4.556 0.000 0.000 0.317 39 H C -1.789 173.500 175.328 -0.066 0.000 1.031 39 H CA -1.296 54.700 56.048 -0.087 0.000 1.466 39 H CB 1.315 31.008 29.762 -0.115 0.000 1.482 39 H HN 0.075 nan 8.280 nan 0.000 0.561 40 P HA -0.074 nan 4.420 nan 0.000 0.230 40 P C 0.551 177.955 177.300 0.174 0.000 1.158 40 P CA 0.765 63.904 63.100 0.066 0.000 0.769 40 P CB 0.501 32.200 31.700 -0.002 0.000 0.807 41 D N -0.648 120.000 120.400 0.413 0.000 2.388 41 D HA 0.214 4.854 4.640 0.000 0.000 0.221 41 D C 0.098 176.415 176.300 0.028 0.000 1.133 41 D CA 0.072 54.193 54.000 0.200 0.000 0.831 41 D CB -0.184 40.784 40.800 0.279 0.000 0.962 41 D HN 0.115 nan 8.370 nan 0.000 0.502 42 L N 0.201 121.440 121.223 0.028 0.000 2.388 42 L HA 0.484 4.824 4.340 0.000 0.000 0.264 42 L C -0.313 176.535 176.870 -0.037 0.000 0.998 42 L CA -1.019 53.792 54.840 -0.047 0.000 0.817 42 L CB 2.598 44.607 42.059 -0.084 0.000 1.338 42 L HN -0.325 nan 8.230 nan 0.000 0.414 43 K N 1.985 122.347 120.400 -0.064 0.000 2.559 43 K HA 0.508 4.828 4.320 0.000 0.000 0.249 43 K C -1.549 174.981 176.600 -0.116 0.000 0.958 43 K CA -0.481 55.755 56.287 -0.084 0.000 0.901 43 K CB 1.671 34.125 32.500 -0.078 0.000 1.124 43 K HN 0.356 nan 8.250 nan 0.000 0.437 44 V N 4.037 123.868 119.914 -0.138 0.000 2.406 44 V HA 0.201 4.322 4.120 0.000 0.000 0.272 44 V C 1.014 176.956 176.094 -0.252 0.000 1.043 44 V CA -0.021 62.178 62.300 -0.167 0.000 0.915 44 V CB 1.007 32.763 31.823 -0.112 0.000 0.988 44 V HN 0.969 nan 8.190 nan 0.000 0.466 45 A N 3.862 126.464 122.820 -0.364 0.000 2.081 45 A HA 0.644 4.964 4.320 0.000 0.000 0.214 45 A C 1.082 178.485 177.584 -0.302 0.000 1.158 45 A CA 0.974 52.770 52.037 -0.402 0.000 0.724 45 A CB 0.009 18.652 19.000 -0.595 0.000 0.826 45 A HN 1.238 nan 8.150 nan 0.000 0.463 46 G N -3.714 104.950 108.800 -0.227 0.000 2.321 46 G HA2 0.597 4.557 3.960 0.000 0.000 0.296 46 G HA3 0.597 4.557 3.960 0.000 0.000 0.296 46 G C -0.322 174.897 174.900 0.533 0.000 1.287 46 G CA 0.078 45.354 45.100 0.294 0.000 0.846 46 G HN 1.658 nan 8.290 nan 0.000 0.508 47 G N -1.987 107.111 108.800 0.497 0.000 2.356 47 G HA2 0.742 4.703 3.960 0.000 0.000 0.288 47 G HA3 0.742 4.703 3.960 0.000 0.000 0.288 47 G C -0.908 173.690 174.900 -0.503 0.000 1.302 47 G CA 0.990 46.021 45.100 -0.116 0.000 0.887 47 G HN 2.524 nan 8.290 nan 0.000 0.521 48 A N -1.198 121.102 122.820 -0.867 0.000 2.605 48 A HA 0.931 5.251 4.320 0.000 0.000 0.294 48 A C -0.532 176.678 177.584 -0.623 0.000 1.062 48 A CA 0.533 52.115 52.037 -0.758 0.000 0.682 48 A CB 1.346 19.692 19.000 -1.089 0.000 1.278 48 A HN 2.156 nan 8.150 nan 0.000 0.410 49 S N 0.946 116.378 115.700 -0.447 0.000 2.454 49 S HA 0.584 5.054 4.470 0.000 0.000 0.306 49 S C 0.353 174.776 174.600 -0.296 0.000 1.100 49 S CA -0.604 57.383 58.200 -0.355 0.000 1.087 49 S CB 0.467 63.477 63.200 -0.318 0.000 1.019 49 S HN 0.538 nan 8.310 nan 0.000 0.480 50 M N 3.988 123.425 119.600 -0.273 0.000 2.356 50 M HA 0.264 4.744 4.480 0.000 0.000 0.262 50 M C -0.305 175.669 176.300 -0.544 0.000 1.097 50 M CA 0.161 55.301 55.300 -0.267 0.000 0.991 50 M CB -0.121 32.416 32.600 -0.106 0.000 1.450 50 M HN 0.316 nan 8.290 nan 0.000 0.495 51 V N 3.047 122.622 119.914 -0.564 0.000 2.368 51 V HA 0.138 4.258 4.120 0.000 0.000 0.266 51 V C -1.427 174.256 176.094 -0.685 0.000 1.045 51 V CA -0.837 60.928 62.300 -0.892 0.000 0.899 51 V CB 0.917 32.425 31.823 -0.526 0.000 1.006 51 V HN 0.129 nan 8.190 nan 0.000 0.470 52 P HA -0.143 nan 4.420 nan 0.000 0.216 52 P C 1.515 178.665 177.300 -0.251 0.000 1.153 52 P CA 1.542 64.407 63.100 -0.392 0.000 0.858 52 P CB 0.191 31.723 31.700 -0.281 0.000 0.789 53 S N -2.236 113.321 115.700 -0.238 0.000 2.575 53 S HA 0.108 4.578 4.470 0.000 0.000 0.215 53 S C 0.515 175.039 174.600 -0.127 0.000 0.966 53 S CA -0.076 58.044 58.200 -0.133 0.000 0.911 53 S CB -0.538 62.620 63.200 -0.070 0.000 0.780 53 S HN 0.119 nan 8.310 nan 0.000 0.514 54 E N 1.738 121.831 120.200 -0.177 0.000 2.873 54 E HA 0.160 4.510 4.350 0.000 0.000 0.232 54 E C 0.021 176.516 176.600 -0.175 0.000 1.123 54 E CA -0.116 56.197 56.400 -0.145 0.000 0.809 54 E CB 1.160 30.783 29.700 -0.130 0.000 1.366 54 E HN 0.522 nan 8.360 nan 0.000 0.400 55 T N -1.119 113.346 114.554 -0.149 0.000 3.118 55 T HA -0.028 4.322 4.350 0.000 0.000 0.260 55 T C 0.777 175.371 174.700 -0.177 0.000 1.139 55 T CA 0.025 62.028 62.100 -0.161 0.000 1.085 55 T CB -0.001 68.797 68.868 -0.117 0.000 0.934 55 T HN 0.028 nan 8.240 nan 0.000 0.518 56 N N 2.728 121.331 118.700 -0.161 0.000 2.485 56 N HA 0.283 5.023 4.740 0.000 0.000 0.243 56 N C -1.920 173.415 175.510 -0.291 0.000 0.987 56 N CA -2.598 50.342 53.050 -0.183 0.000 0.940 56 N CB 2.017 40.465 38.487 -0.065 0.000 1.122 56 N HN 0.030 nan 8.380 nan 0.000 0.509 57 P HA 0.017 nan 4.420 nan 0.000 0.233 57 P C 0.260 177.264 177.300 -0.494 0.000 1.167 57 P CA 0.665 63.398 63.100 -0.611 0.000 0.770 57 P CB 0.016 31.187 31.700 -0.882 0.000 0.837 58 F N -0.252 119.662 119.950 -0.061 0.000 2.693 58 F HA 0.314 4.841 4.527 0.000 0.000 0.303 58 F C 1.244 177.023 175.800 -0.035 0.000 1.097 58 F CA -0.456 57.516 58.000 -0.047 0.000 1.330 58 F CB -0.396 38.578 39.000 -0.044 0.000 1.067 58 F HN -0.047 nan 8.300 nan 0.000 0.565 59 Q N 1.216 121.054 119.800 0.064 0.000 2.333 59 Q HA 0.252 4.592 4.340 0.000 0.000 0.268 59 Q C -1.508 174.499 176.000 0.011 0.000 1.007 59 Q CA -0.612 55.214 55.803 0.038 0.000 0.810 59 Q CB 1.336 30.084 28.738 0.018 0.000 1.264 59 Q HN 0.027 nan 8.270 nan 0.000 0.452 60 D N 3.189 123.605 120.400 0.028 0.000 2.460 60 D HA 0.189 4.829 4.640 0.000 0.000 0.232 60 D C -0.207 176.114 176.300 0.034 0.000 1.079 60 D CA -0.348 53.670 54.000 0.030 0.000 0.864 60 D CB 0.826 41.652 40.800 0.044 0.000 1.048 60 D HN 0.554 nan 8.370 nan 0.000 0.523 61 N N 3.112 121.828 118.700 0.026 0.000 2.398 61 N HA -0.070 4.670 4.740 0.000 0.000 0.188 61 N C 0.864 176.399 175.510 0.041 0.000 1.122 61 N CA 0.064 53.131 53.050 0.027 0.000 0.866 61 N CB 0.336 38.831 38.487 0.013 0.000 0.970 61 N HN 0.518 nan 8.380 nan 0.000 0.462 62 N N 0.532 119.268 118.700 0.060 0.000 2.571 62 N HA -0.097 4.643 4.740 0.000 0.000 0.195 62 N C 0.735 176.320 175.510 0.126 0.000 1.040 62 N CA 1.607 54.705 53.050 0.080 0.000 0.890 62 N CB 0.528 39.063 38.487 0.081 0.000 1.233 62 N HN 0.110 nan 8.380 nan 0.000 0.435 63 S N -1.603 114.183 115.700 0.143 0.000 1.450 63 S HA -0.185 4.285 4.470 0.000 0.000 0.249 63 S C 1.194 175.926 174.600 0.219 0.000 0.835 63 S CA 0.769 59.068 58.200 0.165 0.000 1.135 63 S CB -2.237 61.088 63.200 0.209 0.000 1.298 63 S HN 0.580 nan 8.310 nan 0.000 0.506 64 H N 2.047 121.215 119.070 0.164 0.000 2.321 64 H HA 0.057 4.614 4.556 0.000 0.000 0.300 64 H C 2.251 177.654 175.328 0.125 0.000 1.087 64 H CA 2.432 58.593 56.048 0.188 0.000 1.319 64 H CB -0.919 28.921 29.762 0.129 0.000 1.379 64 H HN 0.655 nan 8.280 nan 0.000 0.501 65 G N -0.514 108.409 108.800 0.205 0.000 2.432 65 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 65 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 65 G C 1.753 176.661 174.900 0.013 0.000 1.135 65 G CA 1.205 46.365 45.100 0.101 0.000 0.767 65 G HN 0.427 nan 8.290 nan 0.000 0.550 66 T N -0.419 114.142 114.554 0.011 0.000 2.777 66 T HA -0.085 4.265 4.350 0.000 0.000 0.266 66 T C 2.020 176.645 174.700 -0.126 0.000 1.040 66 T CA 1.121 63.189 62.100 -0.053 0.000 1.141 66 T CB -0.331 68.515 68.868 -0.037 0.000 0.868 66 T HN 0.380 nan 8.240 nan 0.000 0.444 67 H N 0.804 119.747 119.070 -0.211 0.000 2.293 67 H HA -0.019 4.537 4.556 0.000 0.000 0.300 67 H C 2.288 177.476 175.328 -0.234 0.000 1.082 67 H CA 1.414 57.287 56.048 -0.291 0.000 1.308 67 H CB -0.396 29.096 29.762 -0.451 0.000 1.375 67 H HN 0.137 nan 8.280 nan 0.000 0.495 68 V N 1.370 121.235 119.914 -0.081 0.000 2.332 68 V HA -0.285 3.835 4.120 0.000 0.000 0.248 68 V C 3.037 179.064 176.094 -0.112 0.000 1.055 68 V CA 1.699 63.942 62.300 -0.096 0.000 1.038 68 V CB -1.207 30.544 31.823 -0.121 0.000 0.651 68 V HN 0.573 nan 8.190 nan 0.000 0.450 69 A N 0.384 123.142 122.820 -0.104 0.000 1.933 69 A HA -0.089 4.232 4.320 0.000 0.000 0.218 69 A C 2.404 179.900 177.584 -0.147 0.000 1.175 69 A CA 1.874 53.855 52.037 -0.094 0.000 0.628 69 A CB -1.143 17.813 19.000 -0.072 0.000 0.814 69 A HN 0.545 nan 8.150 nan 0.000 0.444 70 G N -1.364 107.302 108.800 -0.223 0.000 2.422 70 G HA2 -0.096 3.864 3.960 0.000 0.000 0.218 70 G HA3 -0.096 3.864 3.960 0.000 0.000 0.218 70 G C 1.504 176.260 174.900 -0.240 0.000 1.140 70 G CA 1.564 46.512 45.100 -0.253 0.000 0.775 70 G HN 0.434 nan 8.290 nan 0.000 0.545 71 T N 0.817 115.208 114.554 -0.272 0.000 2.777 71 T HA -0.082 4.268 4.350 0.000 0.000 0.266 71 T C 2.603 177.163 174.700 -0.234 0.000 1.040 71 T CA 1.139 63.055 62.100 -0.306 0.000 1.141 71 T CB -0.179 68.469 68.868 -0.368 0.000 0.868 71 T HN 0.077 nan 8.240 nan 0.000 0.444 72 V N 1.042 120.863 119.914 -0.156 0.000 2.295 72 V HA -0.017 4.103 4.120 0.000 0.000 0.246 72 V C 2.006 178.060 176.094 -0.067 0.000 1.049 72 V CA 1.780 64.028 62.300 -0.086 0.000 1.024 72 V CB -0.597 31.203 31.823 -0.039 0.000 0.648 72 V HN 0.570 nan 8.190 nan 0.000 0.447 73 A N -1.478 121.293 122.820 -0.082 0.000 2.504 73 A HA 0.705 5.025 4.320 0.000 0.000 0.263 73 A C 0.560 178.094 177.584 -0.083 0.000 0.885 73 A CA 0.332 52.330 52.037 -0.064 0.000 1.086 73 A CB -0.234 18.740 19.000 -0.043 0.000 1.203 73 A HN 0.516 nan 8.150 nan 0.000 0.496 74 A N 0.476 123.233 122.820 -0.104 0.000 2.531 74 A HA 0.479 4.799 4.320 0.000 0.000 0.236 74 A C 0.426 177.967 177.584 -0.072 0.000 1.062 74 A CA 0.231 52.210 52.037 -0.098 0.000 0.760 74 A CB -0.139 18.801 19.000 -0.099 0.000 0.995 74 A HN 0.625 nan 8.150 nan 0.000 0.501 75 L N 1.472 122.662 121.223 -0.054 0.000 2.467 75 L HA 0.069 4.409 4.340 0.000 0.000 0.270 75 L C 0.806 177.641 176.870 -0.059 0.000 1.205 75 L CA -0.329 54.479 54.840 -0.053 0.000 0.828 75 L CB 0.232 42.272 42.059 -0.032 0.000 1.101 75 L HN 0.818 nan 8.230 nan 0.000 0.479 76 N N 2.499 121.151 118.700 -0.081 0.000 2.437 76 N HA 0.195 4.935 4.740 0.000 0.000 0.243 76 N C -0.919 174.554 175.510 -0.062 0.000 1.041 76 N CA -0.219 52.777 53.050 -0.089 0.000 0.940 76 N CB -0.024 38.381 38.487 -0.137 0.000 1.133 76 N HN 0.726 nan 8.380 nan 0.000 0.506 77 N N -0.307 118.366 118.700 -0.046 0.000 3.575 77 N HA 0.179 4.919 4.740 0.000 0.000 0.343 77 N C -0.659 174.833 175.510 -0.029 0.000 1.574 77 N CA -0.454 52.577 53.050 -0.032 0.000 0.832 77 N CB -0.219 38.256 38.487 -0.020 0.000 2.151 77 N HN 0.076 nan 8.380 nan 0.000 0.552 78 S N -1.174 114.513 115.700 -0.022 0.000 2.582 78 S HA 0.436 4.906 4.470 0.000 0.000 0.234 78 S C 0.485 175.070 174.600 -0.025 0.000 0.961 78 S CA -0.611 57.575 58.200 -0.024 0.000 0.953 78 S CB -1.414 61.774 63.200 -0.019 0.000 0.800 78 S HN 0.621 nan 8.310 nan 0.000 0.471 79 I N -3.983 116.575 120.570 -0.021 0.000 2.934 79 I HA 0.874 5.044 4.170 0.000 0.000 0.306 79 I C 0.725 176.800 176.117 -0.071 0.000 1.110 79 I CA -0.533 60.753 61.300 -0.023 0.000 1.019 79 I CB 1.312 39.338 38.000 0.043 0.000 1.227 79 I HN 0.278 nan 8.210 nan 0.000 0.434 80 G N 2.810 111.477 108.800 -0.220 0.000 2.574 80 G HA2 -0.166 3.794 3.960 0.000 0.000 0.286 80 G HA3 -0.166 3.794 3.960 0.000 0.000 0.286 80 G C -0.003 174.668 174.900 -0.383 0.000 1.212 80 G CA 0.759 45.509 45.100 -0.583 0.000 0.979 80 G HN 1.767 nan 8.290 nan 0.000 0.557 81 V N -2.019 117.766 119.914 -0.215 0.000 3.177 81 V HA 0.894 5.014 4.120 0.000 0.000 0.319 81 V C 0.146 176.198 176.094 -0.069 0.000 1.125 81 V CA -0.427 61.798 62.300 -0.125 0.000 1.029 81 V CB 1.705 33.473 31.823 -0.091 0.000 1.119 81 V HN 1.617 nan 8.190 nan 0.000 0.452 82 L N 1.733 122.923 121.223 -0.056 0.000 2.322 82 L HA 0.907 5.247 4.340 0.000 0.000 0.281 82 L C 0.499 177.345 176.870 -0.040 0.000 1.014 82 L CA 0.295 55.111 54.840 -0.041 0.000 0.815 82 L CB 1.055 43.108 42.059 -0.009 0.000 1.247 82 L HN 1.089 nan 8.230 nan 0.000 0.421 83 G N 3.074 111.842 108.800 -0.054 0.000 2.572 83 G HA2 0.396 4.356 3.960 0.000 0.000 0.261 83 G HA3 0.396 4.356 3.960 0.000 0.000 0.261 83 G C 0.760 175.673 174.900 0.021 0.000 1.197 83 G CA -0.219 44.846 45.100 -0.058 0.000 0.870 83 G HN 0.603 nan 8.290 nan 0.000 0.548 84 V N 1.016 120.930 119.914 -0.000 0.000 2.343 84 V HA -0.007 4.113 4.120 0.000 0.000 0.247 84 V C 1.989 178.197 176.094 0.191 0.000 1.051 84 V CA 2.293 64.645 62.300 0.086 0.000 1.036 84 V CB -0.526 31.302 31.823 0.008 0.000 0.654 84 V HN 0.860 nan 8.190 nan 0.000 0.451 85 A N 0.207 123.074 122.820 0.079 0.000 2.978 85 A HA 0.538 4.858 4.320 0.000 0.000 0.341 85 A C -1.534 176.047 177.584 -0.006 0.000 1.105 85 A CA -0.954 51.123 52.037 0.067 0.000 0.819 85 A CB 0.444 19.479 19.000 0.057 0.000 1.080 85 A HN 0.319 nan 8.150 nan 0.000 0.476 86 P HA -0.039 nan 4.420 nan 0.000 0.230 86 P C 0.843 178.098 177.300 -0.075 0.000 1.158 86 P CA 1.027 64.070 63.100 -0.094 0.000 0.769 86 P CB 0.396 31.997 31.700 -0.166 0.000 0.807 87 S N -0.855 114.811 115.700 -0.057 0.000 2.540 87 S HA 0.338 4.808 4.470 0.000 0.000 0.218 87 S C 1.075 175.669 174.600 -0.010 0.000 0.977 87 S CA -0.366 57.812 58.200 -0.037 0.000 0.918 87 S CB -0.168 63.013 63.200 -0.032 0.000 0.806 87 S HN 0.202 nan 8.310 nan 0.000 0.496 88 A N 1.686 124.507 122.820 0.002 0.000 2.466 88 A HA 0.392 4.712 4.320 0.000 0.000 0.238 88 A C 0.425 178.023 177.584 0.024 0.000 1.074 88 A CA -0.039 52.017 52.037 0.031 0.000 0.774 88 A CB 0.142 19.168 19.000 0.042 0.000 1.015 88 A HN 0.259 nan 8.150 nan 0.000 0.498 89 S N 0.795 116.536 115.700 0.069 0.000 2.422 89 S HA 0.344 4.814 4.470 0.000 0.000 0.283 89 S C -0.331 174.295 174.600 0.042 0.000 1.163 89 S CA -0.225 58.003 58.200 0.047 0.000 1.054 89 S CB 0.003 63.324 63.200 0.202 0.000 0.967 89 S HN 0.585 nan 8.310 nan 0.000 0.499 90 L N 5.544 126.679 121.223 -0.148 0.000 2.275 90 L HA 0.529 4.869 4.340 0.000 0.000 0.288 90 L C -1.553 175.161 176.870 -0.260 0.000 1.046 90 L CA -0.257 54.534 54.840 -0.082 0.000 0.805 90 L CB 0.203 42.220 42.059 -0.070 0.000 1.193 90 L HN 0.513 nan 8.230 nan 0.000 0.426 91 Y N 3.922 124.294 120.300 0.120 0.000 2.341 91 Y HA 0.669 5.219 4.550 0.000 0.000 0.338 91 Y C 0.338 176.286 175.900 0.080 0.000 0.965 91 Y CA -0.811 57.383 58.100 0.157 0.000 1.108 91 Y CB 1.864 40.487 38.460 0.272 0.000 1.180 91 Y HN 0.718 nan 8.280 nan 0.000 0.458 92 A N 3.539 126.449 122.820 0.151 0.000 2.343 92 A HA 0.571 4.891 4.320 0.000 0.000 0.305 92 A C -0.839 176.643 177.584 -0.169 0.000 1.308 92 A CA -0.466 51.581 52.037 0.016 0.000 0.949 92 A CB -0.345 18.678 19.000 0.037 0.000 1.148 92 A HN 0.547 nan 8.150 nan 0.000 0.545 93 V N 4.658 124.489 119.914 -0.138 0.000 2.257 93 V HA 0.193 4.313 4.120 0.000 0.000 0.269 93 V C 0.429 176.426 176.094 -0.162 0.000 1.040 93 V CA -0.536 61.613 62.300 -0.252 0.000 0.813 93 V CB 0.791 32.532 31.823 -0.136 0.000 1.065 93 V HN 0.863 nan 8.190 nan 0.000 0.457 94 K N 3.715 123.980 120.400 -0.226 0.000 2.316 94 K HA 0.347 4.667 4.320 0.000 0.000 0.289 94 K C 0.552 177.089 176.600 -0.105 0.000 1.070 94 K CA -0.086 56.114 56.287 -0.147 0.000 0.928 94 K CB 1.228 33.612 32.500 -0.192 0.000 1.039 94 K HN 0.581 nan 8.250 nan 0.000 0.480 95 V N 2.580 122.490 119.914 -0.006 0.000 3.398 95 V HA 0.307 4.427 4.120 0.000 0.000 0.298 95 V C -0.223 176.010 176.094 0.231 0.000 1.496 95 V CA -0.412 61.949 62.300 0.103 0.000 1.044 95 V CB -0.099 31.799 31.823 0.125 0.000 0.880 95 V HN 0.491 nan 8.190 nan 0.000 0.443 96 L N 1.524 122.829 121.223 0.136 0.000 2.365 96 L HA 0.902 5.242 4.340 0.000 0.000 0.273 96 L C 0.845 177.783 176.870 0.114 0.000 1.000 96 L CA -0.311 54.624 54.840 0.158 0.000 0.819 96 L CB 1.630 43.730 42.059 0.068 0.000 1.284 96 L HN 0.219 nan 8.230 nan 0.000 0.418 97 G N 0.485 109.383 108.800 0.164 0.000 2.535 97 G HA2 0.412 4.372 3.960 0.000 0.000 0.282 97 G HA3 0.412 4.372 3.960 0.000 0.000 0.282 97 G C 0.975 175.908 174.900 0.056 0.000 1.350 97 G CA 0.160 45.313 45.100 0.090 0.000 1.039 97 G HN 0.792 nan 8.290 nan 0.000 0.509 98 A N -0.064 122.779 122.820 0.038 0.000 1.948 98 A HA -0.148 4.172 4.320 0.000 0.000 0.220 98 A C 1.894 179.494 177.584 0.027 0.000 1.177 98 A CA 2.467 54.522 52.037 0.030 0.000 0.636 98 A CB -0.569 18.444 19.000 0.022 0.000 0.815 98 A HN 0.674 nan 8.150 nan 0.000 0.449 99 D N -2.091 118.326 120.400 0.030 0.000 2.363 99 D HA 0.268 4.908 4.640 0.000 0.000 0.226 99 D C 1.135 177.431 176.300 -0.007 0.000 1.020 99 D CA 0.989 54.997 54.000 0.013 0.000 0.892 99 D CB -0.696 40.114 40.800 0.017 0.000 0.900 99 D HN 0.900 nan 8.370 nan 0.000 0.531 100 G N -0.322 108.475 108.800 -0.006 0.000 2.157 100 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 100 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 100 G C 0.248 175.118 174.900 -0.050 0.000 0.979 100 G CA 0.442 45.509 45.100 -0.055 0.000 0.650 100 G HN 0.961 nan 8.290 nan 0.000 0.529 101 S N -0.882 114.819 115.700 0.001 0.000 2.566 101 S HA 0.926 5.396 4.470 0.000 0.000 0.298 101 S C -0.017 174.609 174.600 0.045 0.000 1.083 101 S CA 0.264 58.458 58.200 -0.010 0.000 0.978 101 S CB 2.770 65.953 63.200 -0.028 0.000 1.073 101 S HN 1.826 nan 8.310 nan 0.000 0.491 102 G N 0.837 109.607 108.800 -0.051 0.000 2.690 102 G HA2 0.537 4.498 3.960 0.000 0.000 0.293 102 G HA3 0.537 4.498 3.960 0.000 0.000 0.293 102 G C -1.435 173.167 174.900 -0.497 0.000 1.399 102 G CA -0.778 44.231 45.100 -0.152 0.000 0.890 102 G HN 0.612 nan 8.290 nan 0.000 0.485 103 Q N -0.029 119.025 119.800 -1.243 0.000 2.373 103 Q HA 0.155 4.496 4.340 0.000 0.000 0.255 103 Q C 0.640 176.419 176.000 -0.367 0.000 0.980 103 Q CA -0.383 54.892 55.803 -0.880 0.000 0.882 103 Q CB 1.029 28.933 28.738 -1.390 0.000 1.249 103 Q HN 0.627 nan 8.270 nan 0.000 0.438 104 Y N 0.914 121.042 120.300 -0.288 0.000 2.151 104 Y HA -0.301 4.249 4.550 0.000 0.000 0.284 104 Y C 2.521 178.389 175.900 -0.052 0.000 1.166 104 Y CA 1.952 59.980 58.100 -0.119 0.000 1.163 104 Y CB -0.488 37.922 38.460 -0.083 0.000 0.974 104 Y HN 0.696 nan 8.280 nan 0.000 0.511 105 S N -1.391 114.359 115.700 0.085 0.000 2.399 105 S HA -0.188 4.282 4.470 0.000 0.000 0.231 105 S C 1.739 176.507 174.600 0.280 0.000 1.022 105 S CA 1.098 59.391 58.200 0.155 0.000 0.983 105 S CB -0.850 62.446 63.200 0.160 0.000 0.803 105 S HN 0.467 nan 8.310 nan 0.000 0.480 106 W N 1.351 122.676 121.300 0.042 0.000 2.381 106 W HA 0.216 4.876 4.660 0.000 0.000 0.301 106 W C 2.026 178.547 176.519 0.004 0.000 1.205 106 W CA -0.776 56.577 57.345 0.013 0.000 1.285 106 W CB -1.413 28.046 29.460 -0.001 0.000 1.133 106 W HN 0.295 nan 8.180 nan 0.000 0.521 107 I N 0.180 120.873 120.570 0.205 0.000 2.179 107 I HA -0.263 3.907 4.170 0.000 0.000 0.242 107 I C 2.370 178.545 176.117 0.097 0.000 1.088 107 I CA 1.358 62.714 61.300 0.093 0.000 1.357 107 I CB -1.127 36.855 38.000 -0.030 0.000 1.051 107 I HN -0.152 nan 8.210 nan 0.000 0.409 108 I N 0.352 120.985 120.570 0.104 0.000 2.226 108 I HA -0.308 3.863 4.170 0.000 0.000 0.245 108 I C 2.109 178.296 176.117 0.116 0.000 1.100 108 I CA 1.159 62.519 61.300 0.101 0.000 1.374 108 I CB -0.482 37.580 38.000 0.103 0.000 1.057 108 I HN 0.280 nan 8.210 nan 0.000 0.413 109 N N 1.065 119.849 118.700 0.140 0.000 2.166 109 N HA -0.127 4.613 4.740 0.000 0.000 0.186 109 N C 1.880 177.483 175.510 0.155 0.000 1.019 109 N CA 1.600 54.733 53.050 0.139 0.000 0.856 109 N CB -0.720 37.846 38.487 0.133 0.000 0.993 109 N HN 0.432 nan 8.380 nan 0.000 0.426 110 G N 0.954 109.834 108.800 0.134 0.000 2.402 110 G HA2 -0.127 3.833 3.960 0.000 0.000 0.216 110 G HA3 -0.127 3.833 3.960 0.000 0.000 0.216 110 G C 1.674 176.691 174.900 0.195 0.000 1.162 110 G CA 0.270 45.453 45.100 0.138 0.000 0.777 110 G HN 0.256 nan 8.290 nan 0.000 0.539 111 I N 0.633 121.289 120.570 0.143 0.000 2.226 111 I HA -0.142 4.028 4.170 0.000 0.000 0.245 111 I C 2.730 178.922 176.117 0.124 0.000 1.100 111 I CA 1.046 62.422 61.300 0.126 0.000 1.374 111 I CB -0.115 37.938 38.000 0.089 0.000 1.057 111 I HN 0.114 nan 8.210 nan 0.000 0.413 112 E N -0.113 120.160 120.200 0.121 0.000 2.110 112 E HA -0.279 4.071 4.350 0.000 0.000 0.193 112 E C 1.827 178.491 176.600 0.107 0.000 0.988 112 E CA 1.423 57.879 56.400 0.092 0.000 0.804 112 E CB -0.387 29.364 29.700 0.085 0.000 0.745 112 E HN 0.632 nan 8.360 nan 0.000 0.458 113 W N 1.686 122.986 121.300 0.000 0.000 2.358 113 W HA -0.193 4.468 4.660 0.000 0.000 0.303 113 W C 2.437 178.939 176.519 -0.028 0.000 1.208 113 W CA 2.396 59.734 57.345 -0.011 0.000 1.274 113 W CB -0.220 29.236 29.460 -0.007 0.000 1.138 113 W HN 0.058 nan 8.180 nan 0.000 0.515 114 A N 0.359 123.352 122.820 0.288 0.000 1.902 114 A HA -0.194 4.126 4.320 0.000 0.000 0.217 114 A C 1.959 179.474 177.584 -0.114 0.000 1.181 114 A CA 2.018 54.123 52.037 0.114 0.000 0.623 114 A CB -1.015 18.102 19.000 0.196 0.000 0.818 114 A HN 0.405 nan 8.150 nan 0.000 0.443 115 I N -0.252 120.279 120.570 -0.065 0.000 2.179 115 I HA -0.270 3.900 4.170 0.000 0.000 0.242 115 I C 2.905 178.921 176.117 -0.168 0.000 1.088 115 I CA 1.146 62.392 61.300 -0.090 0.000 1.357 115 I CB -0.334 37.640 38.000 -0.042 0.000 1.051 115 I HN 0.341 nan 8.210 nan 0.000 0.409 116 A N 0.284 122.970 122.820 -0.222 0.000 2.015 116 A HA -0.122 4.198 4.320 0.000 0.000 0.219 116 A C 1.790 179.144 177.584 -0.385 0.000 1.163 116 A CA 1.369 53.247 52.037 -0.265 0.000 0.646 116 A CB -0.493 18.353 19.000 -0.257 0.000 0.806 116 A HN 0.464 nan 8.150 nan 0.000 0.448 117 N N 0.475 118.821 118.700 -0.591 0.000 2.251 117 N HA 0.000 4.741 4.740 0.000 0.000 0.217 117 N C -0.660 174.581 175.510 -0.448 0.000 1.124 117 N CA 0.034 52.681 53.050 -0.673 0.000 0.843 117 N CB 0.106 37.792 38.487 -1.335 0.000 1.024 117 N HN 0.363 nan 8.380 nan 0.000 0.501 118 N N 0.819 119.339 118.700 -0.299 0.000 2.754 118 N HA -0.150 4.591 4.740 0.000 0.000 0.248 118 N C -0.428 174.977 175.510 -0.175 0.000 1.093 118 N CA 0.689 53.626 53.050 -0.189 0.000 0.699 118 N CB -1.077 37.322 38.487 -0.147 0.000 1.016 118 N HN 0.311 nan 8.380 nan 0.000 0.552 119 M N 0.624 120.112 119.600 -0.187 0.000 2.239 119 M HA 0.044 4.524 4.480 0.000 0.000 0.348 119 M C 1.540 177.818 176.300 -0.037 0.000 1.239 119 M CA 0.491 55.722 55.300 -0.115 0.000 1.114 119 M CB 0.293 32.861 32.600 -0.054 0.000 1.641 119 M HN 0.025 nan 8.290 nan 0.000 0.453 120 D N 1.452 121.854 120.400 0.002 0.000 2.213 120 D HA 0.072 4.712 4.640 0.000 0.000 0.205 120 D C 0.103 176.431 176.300 0.047 0.000 0.961 120 D CA 0.985 55.002 54.000 0.029 0.000 0.853 120 D CB 0.639 41.466 40.800 0.044 0.000 0.967 120 D HN 0.296 nan 8.370 nan 0.000 0.496 121 V N 1.389 121.339 119.914 0.060 0.000 2.808 121 V HA 0.359 4.479 4.120 0.000 0.000 0.308 121 V C -0.410 175.733 176.094 0.083 0.000 1.099 121 V CA -0.736 61.606 62.300 0.071 0.000 0.920 121 V CB 2.926 34.795 31.823 0.078 0.000 1.014 121 V HN -0.117 nan 8.190 nan 0.000 0.425 122 I N 3.416 124.034 120.570 0.079 0.000 2.404 122 I HA 0.433 4.604 4.170 0.000 0.000 0.293 122 I C -0.328 175.840 176.117 0.084 0.000 0.992 122 I CA -0.395 60.960 61.300 0.090 0.000 1.149 122 I CB 1.848 39.900 38.000 0.087 0.000 1.315 122 I HN 0.674 nan 8.210 nan 0.000 0.446 123 N N 6.824 125.577 118.700 0.088 0.000 2.408 123 N HA 0.508 5.248 4.740 0.000 0.000 0.280 123 N C -1.152 174.409 175.510 0.084 0.000 1.002 123 N CA -0.423 52.675 53.050 0.080 0.000 0.907 123 N CB 1.115 39.645 38.487 0.071 0.000 1.161 123 N HN 0.501 nan 8.380 nan 0.000 0.488 124 M N 2.455 122.105 119.600 0.082 0.000 2.016 124 M HA 0.209 4.690 4.480 0.000 0.000 0.315 124 M C -0.436 175.919 176.300 0.092 0.000 0.930 124 M CA -0.388 54.962 55.300 0.083 0.000 0.899 124 M CB 1.204 33.846 32.600 0.070 0.000 1.401 124 M HN 0.442 nan 8.290 nan 0.000 0.386 125 S N 4.387 120.165 115.700 0.131 0.000 4.069 125 S HA 0.379 4.849 4.470 0.000 0.000 0.192 125 S C -0.545 174.159 174.600 0.172 0.000 1.441 125 S CA -0.386 57.921 58.200 0.179 0.000 0.994 125 S CB -0.961 62.378 63.200 0.232 0.000 1.456 125 S HN 0.523 nan 8.310 nan 0.000 0.458 126 L N -2.271 118.997 121.223 0.075 0.000 2.775 126 L HA 1.067 5.407 4.340 0.000 0.000 0.263 126 L C -0.407 176.457 176.870 -0.009 0.000 1.017 126 L CA -0.842 54.004 54.840 0.010 0.000 0.891 126 L CB 0.845 42.901 42.059 -0.005 0.000 1.482 126 L HN 0.134 nan 8.230 nan 0.000 0.410 127 G N -1.810 106.968 108.800 -0.037 0.000 2.466 127 G HA2 0.744 4.705 3.960 0.000 0.000 0.291 127 G HA3 0.744 4.705 3.960 0.000 0.000 0.291 127 G C -1.435 173.451 174.900 -0.022 0.000 1.460 127 G CA -0.041 45.041 45.100 -0.030 0.000 0.791 127 G HN 1.258 nan 8.290 nan 0.000 0.505 128 G N -0.935 107.884 108.800 0.033 0.000 2.690 128 G HA2 0.751 4.712 3.960 0.000 0.000 0.291 128 G HA3 0.751 4.712 3.960 0.000 0.000 0.291 128 G C -2.019 172.989 174.900 0.179 0.000 1.403 128 G CA -0.837 44.321 45.100 0.096 0.000 0.864 128 G HN 0.434 nan 8.290 nan 0.000 0.480 129 P HA 0.083 nan 4.420 nan 0.000 0.233 129 P C 0.423 177.892 177.300 0.282 0.000 1.167 129 P CA 0.390 63.596 63.100 0.177 0.000 0.770 129 P CB 0.458 32.213 31.700 0.091 0.000 0.837 130 S N -0.505 115.316 115.700 0.201 0.000 2.537 130 S HA 0.641 5.112 4.470 0.000 0.000 0.301 130 S C 0.578 174.999 174.600 -0.298 0.000 1.092 130 S CA -0.629 57.553 58.200 -0.030 0.000 1.048 130 S CB 1.994 65.143 63.200 -0.085 0.000 1.053 130 S HN 0.110 nan 8.310 nan 0.000 0.501 131 G N 0.903 109.107 108.800 -0.993 0.000 2.532 131 G HA2 0.683 4.643 3.960 0.000 0.000 0.291 131 G HA3 0.683 4.643 3.960 0.000 0.000 0.291 131 G C -0.520 174.277 174.900 -0.171 0.000 1.349 131 G CA -0.544 44.112 45.100 -0.741 0.000 1.038 131 G HN 1.010 nan 8.290 nan 0.000 0.518 132 S N -2.756 112.982 115.700 0.064 0.000 2.550 132 S HA 0.596 5.066 4.470 0.000 0.000 0.270 132 S C 0.893 175.519 174.600 0.044 0.000 1.145 132 S CA 0.343 58.546 58.200 0.004 0.000 0.852 132 S CB 1.418 64.605 63.200 -0.021 0.000 1.119 132 S HN 1.498 nan 8.310 nan 0.000 0.465 133 A N 1.819 124.635 122.820 -0.007 0.000 1.908 133 A HA 0.162 4.483 4.320 0.000 0.000 0.218 133 A C 2.285 179.851 177.584 -0.030 0.000 1.181 133 A CA 2.214 54.236 52.037 -0.025 0.000 0.627 133 A CB -1.567 17.418 19.000 -0.025 0.000 0.818 133 A HN 1.634 nan 8.150 nan 0.000 0.445 134 A N -0.902 121.919 122.820 0.003 0.000 1.969 134 A HA 0.062 4.382 4.320 0.000 0.000 0.218 134 A C 2.110 179.713 177.584 0.030 0.000 1.169 134 A CA 1.590 53.637 52.037 0.017 0.000 0.635 134 A CB -0.498 18.525 19.000 0.037 0.000 0.810 134 A HN 0.655 nan 8.150 nan 0.000 0.445 135 L N -0.042 121.232 121.223 0.086 0.000 2.027 135 L HA -0.071 4.269 4.340 0.000 0.000 0.206 135 L C 2.259 179.094 176.870 -0.059 0.000 1.074 135 L CA 2.522 57.426 54.840 0.107 0.000 0.745 135 L CB -0.527 41.696 42.059 0.274 0.000 0.898 135 L HN 0.414 nan 8.230 nan 0.000 0.433 136 K N -0.661 119.565 120.400 -0.291 0.000 2.063 136 K HA -0.184 4.136 4.320 0.000 0.000 0.208 136 K C 1.957 178.357 176.600 -0.333 0.000 1.048 136 K CA 1.383 57.221 56.287 -0.750 0.000 0.928 136 K CB -0.231 31.748 32.500 -0.867 0.000 0.713 136 K HN 0.470 nan 8.250 nan 0.000 0.442 137 A N 0.787 123.503 122.820 -0.173 0.000 1.930 137 A HA -0.069 4.251 4.320 0.000 0.000 0.217 137 A C 2.248 179.794 177.584 -0.063 0.000 1.175 137 A CA 1.726 53.705 52.037 -0.097 0.000 0.627 137 A CB -0.596 18.372 19.000 -0.055 0.000 0.815 137 A HN 0.473 nan 8.150 nan 0.000 0.443 138 A N -0.007 122.788 122.820 -0.041 0.000 1.872 138 A HA 0.043 4.363 4.320 0.000 0.000 0.214 138 A C 2.336 179.917 177.584 -0.005 0.000 1.187 138 A CA 2.018 54.053 52.037 -0.004 0.000 0.614 138 A CB -1.217 17.800 19.000 0.027 0.000 0.826 138 A HN 1.100 nan 8.150 nan 0.000 0.442 139 V N -1.449 118.454 119.914 -0.019 0.000 2.358 139 V HA -0.207 3.913 4.120 0.000 0.000 0.246 139 V C 1.755 177.840 176.094 -0.014 0.000 1.047 139 V CA 2.434 64.737 62.300 0.005 0.000 1.035 139 V CB -1.078 30.777 31.823 0.053 0.000 0.658 139 V HN 0.378 nan 8.190 nan 0.000 0.452 140 D N 0.591 120.956 120.400 -0.059 0.000 2.144 140 D HA -0.149 4.491 4.640 0.000 0.000 0.199 140 D C 2.108 178.394 176.300 -0.024 0.000 0.984 140 D CA 1.939 55.912 54.000 -0.045 0.000 0.834 140 D CB -0.283 40.474 40.800 -0.071 0.000 0.955 140 D HN 0.612 nan 8.370 nan 0.000 0.465 141 K N 0.594 120.980 120.400 -0.023 0.000 2.057 141 K HA -0.066 4.254 4.320 0.000 0.000 0.206 141 K C 2.002 178.599 176.600 -0.006 0.000 1.050 141 K CA 1.139 57.418 56.287 -0.013 0.000 0.935 141 K CB -0.007 32.486 32.500 -0.011 0.000 0.715 141 K HN 0.024 nan 8.250 nan 0.000 0.439 142 A N 0.717 123.539 122.820 0.002 0.000 1.902 142 A HA -0.116 4.204 4.320 0.000 0.000 0.217 142 A C 2.223 179.813 177.584 0.010 0.000 1.181 142 A CA 1.684 53.726 52.037 0.009 0.000 0.623 142 A CB -0.648 18.367 19.000 0.025 0.000 0.818 142 A HN 0.178 nan 8.150 nan 0.000 0.443 143 V N -0.211 119.710 119.914 0.012 0.000 2.358 143 V HA -0.211 3.909 4.120 0.000 0.000 0.246 143 V C 3.020 179.117 176.094 0.006 0.000 1.047 143 V CA 1.794 64.102 62.300 0.013 0.000 1.035 143 V CB -1.164 30.669 31.823 0.017 0.000 0.658 143 V HN 0.611 nan 8.190 nan 0.000 0.452 144 A N -0.432 122.388 122.820 -0.000 0.000 1.972 144 A HA -0.172 4.148 4.320 0.000 0.000 0.219 144 A C 2.324 179.906 177.584 -0.003 0.000 1.169 144 A CA 2.045 54.080 52.037 -0.003 0.000 0.635 144 A CB -0.476 18.520 19.000 -0.007 0.000 0.810 144 A HN 0.519 nan 8.150 nan 0.000 0.446 145 S N -1.781 113.916 115.700 -0.004 0.000 2.603 145 S HA 0.354 4.824 4.470 0.000 0.000 0.220 145 S C 1.352 175.950 174.600 -0.004 0.000 0.967 145 S CA 0.831 59.026 58.200 -0.008 0.000 0.920 145 S CB 0.152 63.343 63.200 -0.016 0.000 0.773 145 S HN 1.565 nan 8.310 nan 0.000 0.529 146 G N 0.664 109.466 108.800 0.004 0.000 2.184 146 G HA2 -0.212 3.748 3.960 0.000 0.000 0.206 146 G HA3 -0.212 3.748 3.960 0.000 0.000 0.206 146 G C 0.034 174.946 174.900 0.020 0.000 0.995 146 G CA -0.215 44.892 45.100 0.013 0.000 0.651 146 G HN 0.370 nan 8.290 nan 0.000 0.511 147 V N 1.436 121.360 119.914 0.017 0.000 2.583 147 V HA 0.490 4.610 4.120 0.000 0.000 0.287 147 V C 1.113 177.229 176.094 0.037 0.000 1.051 147 V CA -0.650 61.666 62.300 0.026 0.000 1.010 147 V CB 1.794 33.631 31.823 0.022 0.000 0.988 147 V HN 0.219 nan 8.190 nan 0.000 0.478 148 V N 5.887 125.829 119.914 0.046 0.000 2.455 148 V HA 0.191 4.311 4.120 0.000 0.000 0.273 148 V C 0.100 176.227 176.094 0.055 0.000 1.045 148 V CA -0.091 62.240 62.300 0.051 0.000 0.976 148 V CB 1.280 33.139 31.823 0.060 0.000 0.993 148 V HN 0.622 nan 8.190 nan 0.000 0.475 149 V N 6.531 126.478 119.914 0.054 0.000 2.357 149 V HA 0.479 4.599 4.120 0.000 0.000 0.284 149 V C -0.147 175.985 176.094 0.063 0.000 1.018 149 V CA -0.475 61.862 62.300 0.062 0.000 0.841 149 V CB 1.751 33.612 31.823 0.064 0.000 0.991 149 V HN 0.596 nan 8.190 nan 0.000 0.437 150 V N 3.744 123.698 119.914 0.065 0.000 2.604 150 V HA 0.955 5.075 4.120 0.000 0.000 0.305 150 V C 0.151 176.283 176.094 0.065 0.000 1.043 150 V CA -0.406 61.932 62.300 0.062 0.000 0.888 150 V CB 1.742 33.603 31.823 0.064 0.000 0.995 150 V HN 1.019 nan 8.190 nan 0.000 0.429 151 A N 2.930 125.784 122.820 0.057 0.000 2.539 151 A HA 0.937 5.257 4.320 0.000 0.000 0.296 151 A C -0.152 177.459 177.584 0.046 0.000 1.073 151 A CA -0.316 51.754 52.037 0.054 0.000 0.700 151 A CB 1.582 20.610 19.000 0.047 0.000 1.296 151 A HN 1.542 nan 8.150 nan 0.000 0.405 152 A N 0.457 123.310 122.820 0.055 0.000 2.511 152 A HA 0.488 4.808 4.320 0.000 0.000 0.242 152 A C 1.389 178.983 177.584 0.015 0.000 1.069 152 A CA 0.475 52.544 52.037 0.054 0.000 0.763 152 A CB -0.138 18.908 19.000 0.076 0.000 1.001 152 A HN 2.182 nan 8.150 nan 0.000 0.498 153 A N 2.281 125.105 122.820 0.007 0.000 2.015 153 A HA 0.445 4.765 4.320 0.000 0.000 0.219 153 A C 1.491 179.048 177.584 -0.045 0.000 1.163 153 A CA 1.708 53.720 52.037 -0.042 0.000 0.646 153 A CB -0.802 18.163 19.000 -0.058 0.000 0.806 153 A HN 2.837 nan 8.150 nan 0.000 0.448 154 G N -1.846 106.957 108.800 0.004 0.000 2.459 154 G HA2 0.079 4.039 3.960 0.000 0.000 0.685 154 G HA3 0.079 4.039 3.960 0.000 0.000 0.685 154 G C -0.891 174.052 174.900 0.073 0.000 1.303 154 G CA -0.245 44.861 45.100 0.011 0.000 0.907 154 G HN 0.199 nan 8.290 nan 0.000 0.632 155 N N 0.396 119.141 118.700 0.074 0.000 2.535 155 N HA 0.230 4.970 4.740 0.000 0.000 0.294 155 N C 0.564 176.147 175.510 0.121 0.000 1.408 155 N CA -0.271 52.877 53.050 0.164 0.000 0.927 155 N CB 1.133 39.627 38.487 0.011 0.000 1.276 155 N HN 0.506 nan 8.380 nan 0.000 0.505 156 E N 0.040 120.283 120.200 0.072 0.000 2.463 156 E HA 0.189 4.539 4.350 0.000 0.000 0.193 156 E C 1.348 177.979 176.600 0.052 0.000 1.041 156 E CA -0.264 56.162 56.400 0.044 0.000 0.879 156 E CB 0.154 29.860 29.700 0.010 0.000 0.997 156 E HN 0.449 nan 8.360 nan 0.000 0.478 157 G N 1.658 110.500 108.800 0.070 0.000 2.564 157 G HA2 -0.332 3.628 3.960 0.000 0.000 0.273 157 G HA3 -0.332 3.628 3.960 0.000 0.000 0.273 157 G C 0.368 175.299 174.900 0.052 0.000 1.242 157 G CA 0.585 45.721 45.100 0.059 0.000 0.951 157 G HN 0.373 nan 8.290 nan 0.000 0.564 158 T N -3.387 111.217 114.554 0.084 0.000 2.952 158 T HA 0.695 5.046 4.350 0.000 0.000 0.286 158 T C 0.177 174.939 174.700 0.102 0.000 1.024 158 T CA 0.572 62.749 62.100 0.129 0.000 1.029 158 T CB 2.065 71.062 68.868 0.215 0.000 1.094 158 T HN 1.978 nan 8.240 nan 0.000 0.515 159 S N 0.666 116.438 115.700 0.119 0.000 2.605 159 S HA 0.544 5.014 4.470 0.000 0.000 0.142 159 S C 0.854 175.510 174.600 0.094 0.000 1.452 159 S CA 0.332 58.584 58.200 0.086 0.000 1.240 159 S CB -0.909 62.328 63.200 0.062 0.000 1.538 159 S HN 1.855 nan 8.310 nan 0.000 0.394 160 G N 2.863 111.719 108.800 0.093 0.000 2.596 160 G HA2 -0.308 3.652 3.960 0.000 0.000 0.304 160 G HA3 -0.308 3.652 3.960 0.000 0.000 0.304 160 G C 0.929 175.853 174.900 0.039 0.000 1.189 160 G CA 0.570 45.705 45.100 0.058 0.000 0.986 160 G HN 1.038 nan 8.290 nan 0.000 0.548 161 S N 0.891 116.584 115.700 -0.011 0.000 2.575 161 S HA 0.427 4.897 4.470 0.000 0.000 0.215 161 S C 1.012 175.671 174.600 0.099 0.000 0.966 161 S CA 0.825 58.965 58.200 -0.100 0.000 0.911 161 S CB 0.099 63.230 63.200 -0.113 0.000 0.780 161 S HN 0.692 nan 8.310 nan 0.000 0.514 162 S N 1.917 117.710 115.700 0.156 0.000 2.565 162 S HA 0.274 4.744 4.470 0.000 0.000 0.274 162 S C 0.215 174.926 174.600 0.185 0.000 1.309 162 S CA -0.404 57.883 58.200 0.145 0.000 1.043 162 S CB 1.321 64.567 63.200 0.077 0.000 0.939 162 S HN 0.346 nan 8.310 nan 0.000 0.504 163 S N 1.482 117.228 115.700 0.076 0.000 2.549 163 S HA 0.191 4.661 4.470 0.000 0.000 0.283 163 S C 1.012 175.557 174.600 -0.091 0.000 1.320 163 S CA -0.159 57.986 58.200 -0.091 0.000 1.058 163 S CB 0.187 63.316 63.200 -0.118 0.000 0.882 163 S HN 0.855 nan 8.310 nan 0.000 0.498 164 T N 1.457 115.923 114.554 -0.146 0.000 3.182 164 T HA 0.277 4.628 4.350 0.000 0.000 0.277 164 T C 0.005 174.622 174.700 -0.140 0.000 1.013 164 T CA -0.391 61.647 62.100 -0.103 0.000 0.900 164 T CB -0.269 68.565 68.868 -0.057 0.000 1.098 164 T HN 0.332 nan 8.240 nan 0.000 0.543 165 V N 2.353 122.144 119.914 -0.205 0.000 2.529 165 V HA 0.552 4.672 4.120 0.000 0.000 0.292 165 V C 1.359 177.275 176.094 -0.297 0.000 1.028 165 V CA -0.082 62.079 62.300 -0.232 0.000 1.074 165 V CB 0.472 32.136 31.823 -0.264 0.000 0.958 165 V HN 0.643 nan 8.190 nan 0.000 0.481 166 G N 3.484 112.139 108.800 -0.242 0.000 2.537 166 G HA2 0.496 4.457 3.960 0.000 0.000 0.297 166 G HA3 0.496 4.457 3.960 0.000 0.000 0.297 166 G C -1.246 173.413 174.900 -0.402 0.000 1.310 166 G CA -0.506 44.438 45.100 -0.260 0.000 1.027 166 G HN 0.525 nan 8.290 nan 0.000 0.505 167 Y N -0.164 120.044 120.300 -0.154 0.000 2.361 167 Y HA 0.349 4.899 4.550 0.000 0.000 0.332 167 Y C -1.126 174.700 175.900 -0.123 0.000 1.101 167 Y CA -1.904 56.055 58.100 -0.235 0.000 1.137 167 Y CB 2.506 40.822 38.460 -0.241 0.000 1.207 167 Y HN 0.308 nan 8.280 nan 0.000 0.463 168 P HA 0.038 nan 4.420 nan 0.000 0.255 168 P C 1.247 178.556 177.300 0.014 0.000 1.248 168 P CA 0.706 63.894 63.100 0.146 0.000 0.807 168 P CB 0.298 32.163 31.700 0.275 0.000 1.150 169 G N 1.670 110.427 108.800 -0.071 0.000 2.503 169 G HA2 -0.296 3.665 3.960 0.000 0.000 0.221 169 G HA3 -0.296 3.665 3.960 0.000 0.000 0.221 169 G C 1.662 176.460 174.900 -0.170 0.000 1.131 169 G CA 0.691 45.737 45.100 -0.090 0.000 0.756 169 G HN 0.303 nan 8.290 nan 0.000 0.572 170 K N -0.778 119.376 120.400 -0.409 0.000 2.362 170 K HA -0.009 4.311 4.320 0.000 0.000 0.200 170 K C -0.063 176.378 176.600 -0.264 0.000 1.046 170 K CA -0.151 55.842 56.287 -0.490 0.000 0.952 170 K CB -0.124 31.767 32.500 -1.014 0.000 0.753 170 K HN 0.317 nan 8.250 nan 0.000 0.466 171 Y N 1.042 121.338 120.300 -0.008 0.000 2.425 171 Y HA 0.059 4.609 4.550 0.000 0.000 0.331 171 Y C -1.577 174.338 175.900 0.024 0.000 1.157 171 Y CA -2.484 55.654 58.100 0.063 0.000 1.372 171 Y CB 0.379 38.905 38.460 0.109 0.000 1.253 171 Y HN 0.051 nan 8.280 nan 0.000 0.536 172 P HA -0.196 nan 4.420 nan 0.000 0.218 172 P C 1.384 178.738 177.300 0.091 0.000 1.148 172 P CA 2.165 65.328 63.100 0.105 0.000 0.822 172 P CB 0.148 31.899 31.700 0.085 0.000 0.784 173 S N -2.128 113.635 115.700 0.106 0.000 2.515 173 S HA 0.005 4.475 4.470 0.000 0.000 0.231 173 S C 0.789 175.435 174.600 0.077 0.000 0.987 173 S CA 0.250 58.492 58.200 0.071 0.000 0.936 173 S CB -0.906 62.321 63.200 0.045 0.000 0.766 173 S HN -0.112 nan 8.310 nan 0.000 0.528 174 V N 2.016 121.993 119.914 0.104 0.000 2.483 174 V HA 0.432 4.552 4.120 0.000 0.000 0.295 174 V C -0.066 176.062 176.094 0.057 0.000 1.035 174 V CA -0.986 61.368 62.300 0.090 0.000 0.896 174 V CB 1.555 33.456 31.823 0.130 0.000 0.986 174 V HN 0.373 nan 8.190 nan 0.000 0.447 175 I N 4.225 124.823 120.570 0.046 0.000 2.363 175 I HA 0.393 4.563 4.170 0.000 0.000 0.292 175 I C 0.732 176.863 176.117 0.024 0.000 1.075 175 I CA 0.239 61.558 61.300 0.032 0.000 1.333 175 I CB 0.898 38.920 38.000 0.036 0.000 1.415 175 I HN 0.707 nan 8.210 nan 0.000 0.502 176 A N 7.124 129.945 122.820 0.003 0.000 2.289 176 A HA 0.659 4.980 4.320 0.000 0.000 0.298 176 A C -0.366 177.213 177.584 -0.008 0.000 1.208 176 A CA -0.401 51.626 52.037 -0.016 0.000 0.845 176 A CB 0.656 19.620 19.000 -0.061 0.000 1.125 176 A HN 0.475 nan 8.150 nan 0.000 0.517 177 V N 2.892 122.811 119.914 0.008 0.000 2.409 177 V HA 0.640 4.760 4.120 0.000 0.000 0.291 177 V C 0.912 177.018 176.094 0.020 0.000 1.020 177 V CA -0.094 62.220 62.300 0.023 0.000 0.848 177 V CB 1.376 33.230 31.823 0.052 0.000 0.990 177 V HN 1.125 nan 8.190 nan 0.000 0.430 178 G N 2.775 111.576 108.800 0.002 0.000 2.511 178 G HA2 0.725 4.685 3.960 0.000 0.000 0.316 178 G HA3 0.725 4.685 3.960 0.000 0.000 0.316 178 G C -0.556 174.349 174.900 0.008 0.000 1.210 178 G CA -0.320 44.773 45.100 -0.012 0.000 0.969 178 G HN 1.081 nan 8.290 nan 0.000 0.492 179 A N -0.530 122.281 122.820 -0.016 0.000 2.303 179 A HA 0.707 5.027 4.320 0.000 0.000 0.320 179 A C -0.017 177.526 177.584 -0.067 0.000 1.192 179 A CA -0.463 51.576 52.037 0.003 0.000 0.821 179 A CB 1.186 20.244 19.000 0.096 0.000 1.188 179 A HN 1.783 nan 8.150 nan 0.000 0.492 180 V N 0.310 120.224 119.914 -0.000 0.000 3.019 180 V HA 0.835 4.955 4.120 0.000 0.000 0.317 180 V C -0.259 175.880 176.094 0.074 0.000 1.094 180 V CA -0.728 61.589 62.300 0.029 0.000 1.000 180 V CB 1.666 33.550 31.823 0.101 0.000 1.060 180 V HN 0.926 nan 8.190 nan 0.000 0.443 181 D N 0.789 121.233 120.400 0.074 0.000 2.539 181 D HA 0.289 4.929 4.640 0.000 0.000 0.276 181 D C 1.334 177.699 176.300 0.107 0.000 1.206 181 D CA 0.131 54.195 54.000 0.106 0.000 1.081 181 D CB 0.647 41.467 40.800 0.033 0.000 1.142 181 D HN 0.759 nan 8.370 nan 0.000 0.595 182 S N -1.460 114.204 115.700 -0.061 0.000 2.507 182 S HA -0.140 4.330 4.470 0.000 0.000 0.235 182 S C 1.480 176.048 174.600 -0.053 0.000 0.988 182 S CA 0.849 58.952 58.200 -0.161 0.000 0.944 182 S CB -0.892 61.910 63.200 -0.663 0.000 0.762 182 S HN 0.556 nan 8.310 nan 0.000 0.526 183 S N 0.986 116.667 115.700 -0.032 0.000 2.577 183 S HA 0.248 4.719 4.470 0.000 0.000 0.219 183 S C 0.407 175.017 174.600 0.017 0.000 0.962 183 S CA -0.179 58.014 58.200 -0.012 0.000 0.921 183 S CB -0.523 62.664 63.200 -0.021 0.000 0.789 183 S HN 0.389 nan 8.310 nan 0.000 0.497 184 N N 0.957 119.686 118.700 0.048 0.000 2.800 184 N HA -0.120 4.620 4.740 0.000 0.000 0.250 184 N C -0.947 174.644 175.510 0.135 0.000 1.078 184 N CA 0.930 54.026 53.050 0.076 0.000 0.804 184 N CB -1.267 37.240 38.487 0.033 0.000 1.135 184 N HN 0.564 nan 8.380 nan 0.000 0.565 185 Q N 0.622 120.491 119.800 0.115 0.000 2.261 185 Q HA 0.191 4.531 4.340 0.000 0.000 0.252 185 Q C 0.736 176.811 176.000 0.124 0.000 0.915 185 Q CA -0.351 55.548 55.803 0.160 0.000 0.915 185 Q CB 1.465 30.240 28.738 0.062 0.000 1.204 185 Q HN 0.257 nan 8.270 nan 0.000 0.421 186 R N 1.161 121.724 120.500 0.104 0.000 2.538 186 R HA 0.169 4.509 4.340 0.000 0.000 0.282 186 R C -0.473 175.690 176.300 -0.228 0.000 1.009 186 R CA 0.014 55.984 56.100 -0.216 0.000 1.063 186 R CB 0.390 30.335 30.300 -0.592 0.000 0.945 186 R HN 0.657 nan 8.270 nan 0.000 0.414 187 A N 3.319 125.930 122.820 -0.350 0.000 2.462 187 A HA 0.053 4.373 4.320 0.000 0.000 0.243 187 A C 1.407 178.645 177.584 -0.577 0.000 1.076 187 A CA 0.339 52.038 52.037 -0.564 0.000 0.773 187 A CB 0.444 18.780 19.000 -1.107 0.000 1.010 187 A HN 1.020 nan 8.150 nan 0.000 0.493 188 S N 1.728 117.197 115.700 -0.385 0.000 2.419 188 S HA -0.218 4.252 4.470 0.000 0.000 0.235 188 S C 1.293 175.802 174.600 -0.151 0.000 1.019 188 S CA 1.831 59.914 58.200 -0.195 0.000 0.982 188 S CB -0.785 62.379 63.200 -0.061 0.000 0.789 188 S HN 1.183 nan 8.310 nan 0.000 0.490 189 F N 1.902 121.848 119.950 -0.007 0.000 2.710 189 F HA 0.454 4.981 4.527 0.000 0.000 0.298 189 F C 0.988 176.776 175.800 -0.020 0.000 1.137 189 F CA -0.461 57.533 58.000 -0.009 0.000 1.444 189 F CB -1.093 37.902 39.000 -0.007 0.000 1.111 189 F HN 0.125 nan 8.300 nan 0.000 0.580 190 S N 1.343 116.885 115.700 -0.263 0.000 2.516 190 S HA 0.181 4.652 4.470 0.000 0.000 0.282 190 S C 0.538 175.110 174.600 -0.048 0.000 1.286 190 S CA -0.461 57.681 58.200 -0.098 0.000 1.066 190 S CB -0.051 62.989 63.200 -0.266 0.000 0.884 190 S HN 0.374 nan 8.310 nan 0.000 0.491 191 S N 2.691 118.383 115.700 -0.012 0.000 2.569 191 S HA 0.339 4.809 4.470 0.000 0.000 0.274 191 S C 0.088 174.583 174.600 -0.175 0.000 1.353 191 S CA -0.188 57.966 58.200 -0.077 0.000 1.023 191 S CB 0.613 63.766 63.200 -0.079 0.000 0.876 191 S HN 0.884 nan 8.310 nan 0.000 0.540 192 V N -1.347 118.403 119.914 -0.274 0.000 3.102 192 V HA 1.095 5.215 4.120 0.000 0.000 0.312 192 V C 0.040 175.654 176.094 -0.801 0.000 1.135 192 V CA -0.125 61.848 62.300 -0.546 0.000 1.022 192 V CB 1.306 32.787 31.823 -0.571 0.000 1.056 192 V HN 1.307 nan 8.190 nan 0.000 0.436 193 G N 1.291 109.317 108.800 -1.291 0.000 2.347 193 G HA2 0.314 4.274 3.960 0.000 0.000 0.321 193 G HA3 0.314 4.274 3.960 0.000 0.000 0.321 193 G C -2.768 171.786 174.900 -0.576 0.000 1.412 193 G CA 0.057 44.532 45.100 -1.041 0.000 0.990 193 G HN 0.660 nan 8.290 nan 0.000 0.637 194 P HA 0.021 nan 4.420 nan 0.000 0.226 194 P C 0.920 178.156 177.300 -0.107 0.000 1.153 194 P CA 1.190 64.233 63.100 -0.095 0.000 0.777 194 P CB 0.237 31.939 31.700 0.004 0.000 0.794 195 E N -0.612 119.498 120.200 -0.150 0.000 2.481 195 E HA 0.026 4.376 4.350 0.000 0.000 0.195 195 E C 0.676 177.200 176.600 -0.128 0.000 1.047 195 E CA -0.159 56.165 56.400 -0.126 0.000 0.867 195 E CB -0.593 29.014 29.700 -0.156 0.000 0.858 195 E HN 0.141 nan 8.360 nan 0.000 0.513 196 L N 1.294 122.417 121.223 -0.167 0.000 2.462 196 L HA 0.033 4.373 4.340 0.000 0.000 0.272 196 L C 0.615 177.443 176.870 -0.070 0.000 1.166 196 L CA 0.539 55.299 54.840 -0.134 0.000 0.880 196 L CB 0.797 42.743 42.059 -0.189 0.000 1.142 196 L HN -0.138 nan 8.230 nan 0.000 0.473 197 D N 3.068 123.446 120.400 -0.036 0.000 2.468 197 D HA 0.114 4.754 4.640 0.000 0.000 0.243 197 D C 0.032 176.343 176.300 0.019 0.000 0.994 197 D CA 1.380 55.377 54.000 -0.005 0.000 0.932 197 D CB 0.535 41.337 40.800 0.003 0.000 1.078 197 D HN 0.361 nan 8.370 nan 0.000 0.473 198 V N -2.199 117.728 119.914 0.023 0.000 3.181 198 V HA 0.661 4.781 4.120 0.000 0.000 0.308 198 V C -0.698 175.421 176.094 0.041 0.000 1.214 198 V CA -1.038 61.289 62.300 0.044 0.000 1.053 198 V CB 2.183 34.035 31.823 0.048 0.000 1.069 198 V HN -0.086 nan 8.190 nan 0.000 0.441 199 M N 1.508 121.143 119.600 0.059 0.000 2.664 199 M HA 0.967 5.447 4.480 0.000 0.000 0.314 199 M C -0.136 176.184 176.300 0.034 0.000 1.200 199 M CA -0.385 54.945 55.300 0.051 0.000 0.916 199 M CB 1.706 34.363 32.600 0.095 0.000 1.717 199 M HN 1.343 nan 8.290 nan 0.000 0.470 200 A N 1.669 124.493 122.820 0.007 0.000 2.602 200 A HA 0.895 5.216 4.320 0.000 0.000 0.290 200 A C -2.900 174.602 177.584 -0.137 0.000 1.114 200 A CA -1.400 50.593 52.037 -0.073 0.000 0.683 200 A CB 1.239 20.209 19.000 -0.049 0.000 1.281 200 A HN 0.507 nan 8.150 nan 0.000 0.416 201 P HA 0.322 nan 4.420 nan 0.000 0.267 201 P C 0.571 177.801 177.300 -0.116 0.000 1.205 201 P CA 0.817 63.767 63.100 -0.251 0.000 0.765 201 P CB 0.821 32.193 31.700 -0.548 0.000 0.828 202 G N 1.786 110.644 108.800 0.096 0.000 4.385 202 G HA2 0.284 4.245 3.960 0.000 0.000 0.283 202 G HA3 0.284 4.245 3.960 0.000 0.000 0.283 202 G C -0.707 174.379 174.900 0.310 0.000 1.020 202 G CA 0.055 45.283 45.100 0.213 0.000 0.790 202 G HN 0.390 nan 8.290 nan 0.000 0.420 203 V N 1.679 121.774 119.914 0.301 0.000 2.487 203 V HA 0.500 4.620 4.120 0.000 0.000 0.298 203 V C 0.660 176.965 176.094 0.352 0.000 1.028 203 V CA -0.044 62.445 62.300 0.314 0.000 0.860 203 V CB 1.253 33.217 31.823 0.235 0.000 0.991 203 V HN 1.014 nan 8.190 nan 0.000 0.427 204 S N 4.259 120.134 115.700 0.291 0.000 3.628 204 S HA -0.150 4.320 4.470 0.000 0.000 0.373 204 S C -0.348 174.465 174.600 0.355 0.000 0.968 204 S CA 0.167 58.540 58.200 0.289 0.000 1.215 204 S CB -1.689 61.655 63.200 0.239 0.000 0.912 204 S HN 0.555 nan 8.310 nan 0.000 0.495 205 I N 1.568 122.324 120.570 0.311 0.000 2.301 205 I HA 0.304 4.474 4.170 0.000 0.000 0.292 205 I C 0.933 177.223 176.117 0.287 0.000 1.046 205 I CA -0.299 61.157 61.300 0.261 0.000 1.282 205 I CB 0.717 38.892 38.000 0.292 0.000 1.409 205 I HN 0.508 nan 8.210 nan 0.000 0.484 206 Q N 4.017 123.921 119.800 0.173 0.000 2.304 206 Q HA 0.374 4.714 4.340 0.000 0.000 0.260 206 Q C 0.018 175.976 176.000 -0.070 0.000 0.965 206 Q CA 0.207 56.080 55.803 0.116 0.000 0.898 206 Q CB 2.030 30.819 28.738 0.085 0.000 1.196 206 Q HN 0.726 nan 8.270 nan 0.000 0.402 207 S N 0.414 115.974 115.700 -0.234 0.000 2.727 207 S HA 0.452 4.922 4.470 0.000 0.000 0.278 207 S C -1.087 173.331 174.600 -0.302 0.000 1.186 207 S CA -0.509 57.400 58.200 -0.485 0.000 0.836 207 S CB 0.990 63.481 63.200 -1.182 0.000 1.186 207 S HN 0.632 nan 8.310 nan 0.000 0.499 208 T N 1.375 115.705 114.554 -0.373 0.000 2.919 208 T HA 0.604 4.954 4.350 0.000 0.000 0.302 208 T C -0.188 174.295 174.700 -0.363 0.000 1.031 208 T CA -0.276 61.531 62.100 -0.488 0.000 1.127 208 T CB -0.141 68.249 68.868 -0.798 0.000 0.952 208 T HN 0.462 nan 8.240 nan 0.000 0.540 209 L N 2.909 123.982 121.223 -0.249 0.000 2.371 209 L HA 0.528 4.868 4.340 0.000 0.000 0.262 209 L C -2.481 174.389 176.870 0.001 0.000 1.006 209 L CA -3.109 51.669 54.840 -0.104 0.000 0.818 209 L CB 2.629 44.644 42.059 -0.074 0.000 1.354 209 L HN 0.410 nan 8.230 nan 0.000 0.415 210 P HA 0.092 nan 4.420 nan 0.000 0.268 210 P C 0.333 177.625 177.300 -0.013 0.000 1.208 210 P CA 0.457 63.577 63.100 0.033 0.000 0.777 210 P CB 0.519 32.238 31.700 0.031 0.000 0.875 211 G N 1.996 110.768 108.800 -0.046 0.000 2.225 211 G HA2 -0.306 3.654 3.960 0.000 0.000 0.264 211 G HA3 -0.306 3.654 3.960 0.000 0.000 0.264 211 G C 0.433 175.224 174.900 -0.181 0.000 1.060 211 G CA 0.216 45.261 45.100 -0.091 0.000 0.833 211 G HN 0.784 nan 8.290 nan 0.000 0.498 212 N N -1.617 116.862 118.700 -0.370 0.000 2.738 212 N HA -0.182 4.558 4.740 0.000 0.000 0.249 212 N C 0.474 175.726 175.510 -0.430 0.000 1.047 212 N CA 1.946 54.590 53.050 -0.677 0.000 0.707 212 N CB -0.385 37.849 38.487 -0.423 0.000 0.937 212 N HN 0.783 nan 8.380 nan 0.000 0.545 213 K N 0.245 120.443 120.400 -0.335 0.000 2.316 213 K HA 0.594 4.914 4.320 0.000 0.000 0.234 213 K C -0.534 175.752 176.600 -0.524 0.000 1.054 213 K CA -0.343 55.793 56.287 -0.251 0.000 0.879 213 K CB 0.870 33.325 32.500 -0.076 0.000 1.252 213 K HN 0.164 nan 8.250 nan 0.000 0.471 214 Y N -1.681 118.665 120.300 0.076 0.000 2.562 214 Y HA 0.618 5.169 4.550 0.000 0.000 0.345 214 Y C 0.325 176.244 175.900 0.031 0.000 1.045 214 Y CA -0.843 57.275 58.100 0.030 0.000 1.028 214 Y CB 2.880 41.353 38.460 0.022 0.000 1.297 214 Y HN 0.732 nan 8.280 nan 0.000 0.463 215 G N -0.078 108.822 108.800 0.167 0.000 2.547 215 G HA2 0.577 4.537 3.960 0.000 0.000 0.291 215 G HA3 0.577 4.537 3.960 0.000 0.000 0.291 215 G C -2.047 172.984 174.900 0.219 0.000 1.471 215 G CA -0.565 44.636 45.100 0.169 0.000 0.798 215 G HN 0.765 nan 8.290 nan 0.000 0.504 216 A N 0.388 123.362 122.820 0.257 0.000 2.269 216 A HA 0.739 5.059 4.320 0.000 0.000 0.302 216 A C -1.099 176.717 177.584 0.388 0.000 1.266 216 A CA -0.345 51.873 52.037 0.301 0.000 0.894 216 A CB 0.196 19.335 19.000 0.232 0.000 1.147 216 A HN 0.554 nan 8.150 nan 0.000 0.537 217 Y N 1.200 121.503 120.300 0.005 0.000 2.567 217 Y HA 0.482 5.032 4.550 0.000 0.000 0.333 217 Y C 0.343 176.218 175.900 -0.041 0.000 1.106 217 Y CA -1.987 56.002 58.100 -0.184 0.000 1.157 217 Y CB 1.817 39.885 38.460 -0.653 0.000 1.277 217 Y HN 0.661 nan 8.280 nan 0.000 0.490 218 N N 0.094 118.831 118.700 0.062 0.000 2.238 218 N HA 0.692 5.432 4.740 0.000 0.000 0.302 218 N C -0.646 174.816 175.510 -0.081 0.000 1.072 218 N CA -0.446 52.646 53.050 0.071 0.000 0.792 218 N CB 2.560 41.070 38.487 0.039 0.000 1.425 218 N HN 0.827 nan 8.380 nan 0.000 0.478 219 G N -0.806 108.027 108.800 0.055 0.000 2.345 219 G HA2 -0.054 3.906 3.960 0.000 0.000 0.310 219 G HA3 -0.054 3.906 3.960 0.000 0.000 0.310 219 G C 0.485 175.533 174.900 0.246 0.000 1.476 219 G CA -0.090 44.962 45.100 -0.080 0.000 0.978 219 G HN 0.435 nan 8.290 nan 0.000 0.656 220 T N -1.759 112.957 114.554 0.271 0.000 2.962 220 T HA -0.021 4.330 4.350 0.000 0.000 0.270 220 T C 2.346 177.140 174.700 0.158 0.000 1.088 220 T CA 2.284 64.513 62.100 0.215 0.000 1.127 220 T CB -0.128 68.841 68.868 0.169 0.000 0.883 220 T HN 0.576 nan 8.240 nan 0.000 0.493 221 S N 1.287 117.077 115.700 0.151 0.000 2.400 221 S HA -0.036 4.434 4.470 0.000 0.000 0.232 221 S C 1.785 176.464 174.600 0.132 0.000 1.025 221 S CA 1.484 59.786 58.200 0.171 0.000 0.993 221 S CB -0.409 62.974 63.200 0.305 0.000 0.808 221 S HN 0.396 nan 8.310 nan 0.000 0.478 222 M N 0.533 120.230 119.600 0.162 0.000 2.388 222 M HA 0.255 4.735 4.480 0.000 0.000 0.265 222 M C 2.091 178.564 176.300 0.289 0.000 1.088 222 M CA 0.690 56.116 55.300 0.210 0.000 1.134 222 M CB -0.665 32.084 32.600 0.248 0.000 1.384 222 M HN 0.284 nan 8.290 nan 0.000 0.447 223 A N -1.181 121.781 122.820 0.238 0.000 1.872 223 A HA -0.102 4.219 4.320 0.000 0.000 0.214 223 A C 2.337 180.050 177.584 0.214 0.000 1.187 223 A CA 1.836 54.003 52.037 0.216 0.000 0.614 223 A CB -1.132 17.942 19.000 0.124 0.000 0.826 223 A HN 0.408 nan 8.150 nan 0.000 0.442 224 S N 0.150 115.942 115.700 0.153 0.000 2.368 224 S HA -0.124 4.346 4.470 0.000 0.000 0.226 224 S C -0.128 174.536 174.600 0.107 0.000 1.044 224 S CA 1.927 60.196 58.200 0.115 0.000 1.062 224 S CB -0.842 62.416 63.200 0.098 0.000 0.931 224 S HN 0.501 nan 8.310 nan 0.000 0.440 225 P HA -0.041 nan 4.420 nan 0.000 0.226 225 P C 0.487 177.779 177.300 -0.014 0.000 1.153 225 P CA 1.210 64.319 63.100 0.014 0.000 0.777 225 P CB -0.299 31.373 31.700 -0.045 0.000 0.794 226 H N -0.363 118.716 119.070 0.015 0.000 2.353 226 H HA -0.073 4.483 4.556 0.000 0.000 0.300 226 H C 1.985 177.324 175.328 0.018 0.000 1.090 226 H CA 1.448 57.499 56.048 0.006 0.000 1.327 226 H CB -0.839 28.921 29.762 -0.003 0.000 1.383 226 H HN -0.088 nan 8.280 nan 0.000 0.508 227 V N 0.296 120.301 119.914 0.151 0.000 2.453 227 V HA -0.164 3.956 4.120 0.000 0.000 0.247 227 V C 2.515 178.655 176.094 0.076 0.000 1.048 227 V CA 1.378 63.736 62.300 0.097 0.000 1.049 227 V CB -0.863 31.010 31.823 0.084 0.000 0.672 227 V HN 0.553 nan 8.190 nan 0.000 0.457 228 A N 0.862 123.724 122.820 0.069 0.000 1.902 228 A HA -0.064 4.256 4.320 0.000 0.000 0.217 228 A C 2.415 180.031 177.584 0.054 0.000 1.181 228 A CA 1.898 53.971 52.037 0.060 0.000 0.623 228 A CB -1.211 17.824 19.000 0.057 0.000 0.818 228 A HN 0.507 nan 8.150 nan 0.000 0.443 229 G N -0.552 108.271 108.800 0.038 0.000 2.422 229 G HA2 0.022 3.982 3.960 0.000 0.000 0.218 229 G HA3 0.022 3.982 3.960 0.000 0.000 0.218 229 G C 1.711 176.644 174.900 0.054 0.000 1.146 229 G CA 1.378 46.499 45.100 0.035 0.000 0.769 229 G HN 0.785 nan 8.290 nan 0.000 0.547 230 A N 1.174 124.030 122.820 0.060 0.000 1.933 230 A HA 0.276 4.597 4.320 0.000 0.000 0.218 230 A C 2.803 180.425 177.584 0.063 0.000 1.175 230 A CA 2.156 54.229 52.037 0.059 0.000 0.628 230 A CB -0.722 18.314 19.000 0.059 0.000 0.814 230 A HN 0.751 nan 8.150 nan 0.000 0.444 231 A N -0.127 122.733 122.820 0.067 0.000 1.902 231 A HA 0.157 4.477 4.320 0.000 0.000 0.217 231 A C 2.482 180.110 177.584 0.073 0.000 1.181 231 A CA 2.046 54.129 52.037 0.076 0.000 0.623 231 A CB -0.938 18.106 19.000 0.074 0.000 0.818 231 A HN 1.038 nan 8.150 nan 0.000 0.443 232 A N -0.308 122.552 122.820 0.066 0.000 1.930 232 A HA 0.013 4.333 4.320 0.000 0.000 0.217 232 A C 2.153 179.770 177.584 0.055 0.000 1.175 232 A CA 1.354 53.429 52.037 0.062 0.000 0.627 232 A CB -0.554 18.485 19.000 0.064 0.000 0.815 232 A HN 0.469 nan 8.150 nan 0.000 0.443 233 L N -0.618 120.642 121.223 0.061 0.000 2.017 233 L HA -0.207 4.133 4.340 0.000 0.000 0.208 233 L C 2.497 179.366 176.870 -0.002 0.000 1.073 233 L CA 1.452 56.328 54.840 0.059 0.000 0.745 233 L CB -0.568 41.536 42.059 0.074 0.000 0.894 233 L HN 0.377 nan 8.230 nan 0.000 0.432 234 I N -0.353 120.226 120.570 0.016 0.000 2.179 234 I HA -0.324 3.847 4.170 0.000 0.000 0.242 234 I C 2.417 178.497 176.117 -0.062 0.000 1.088 234 I CA 1.386 62.688 61.300 0.004 0.000 1.357 234 I CB -0.229 37.848 38.000 0.127 0.000 1.051 234 I HN 0.209 nan 8.210 nan 0.000 0.409 235 L N 0.322 121.546 121.223 0.002 0.000 2.141 235 L HA -0.179 4.162 4.340 0.000 0.000 0.209 235 L C 2.749 179.565 176.870 -0.090 0.000 1.094 235 L CA 1.504 56.338 54.840 -0.011 0.000 0.763 235 L CB -0.557 41.531 42.059 0.048 0.000 0.908 235 L HN 0.382 nan 8.230 nan 0.000 0.437 236 S N -0.592 115.058 115.700 -0.084 0.000 2.428 236 S HA -0.217 4.253 4.470 0.000 0.000 0.230 236 S C 1.976 176.393 174.600 -0.305 0.000 1.014 236 S CA 0.967 59.123 58.200 -0.074 0.000 0.957 236 S CB -0.159 63.079 63.200 0.063 0.000 0.784 236 S HN 0.382 nan 8.310 nan 0.000 0.499 237 K N 0.526 120.531 120.400 -0.658 0.000 2.186 237 K HA 0.017 4.338 4.320 0.000 0.000 0.202 237 K C 0.096 175.991 176.600 -1.175 0.000 1.052 237 K CA 0.677 56.135 56.287 -1.382 0.000 0.965 237 K CB 0.096 31.765 32.500 -1.384 0.000 0.746 237 K HN 0.479 nan 8.250 nan 0.000 0.457 238 H N 0.053 118.713 119.070 -0.684 0.000 2.348 238 H HA 0.189 4.745 4.556 0.000 0.000 0.232 238 H C -2.310 172.772 175.328 -0.411 0.000 1.419 238 H CA -1.829 53.743 56.048 -0.793 0.000 1.416 238 H CB 1.606 30.237 29.762 -1.885 0.000 1.510 238 H HN 0.136 nan 8.280 nan 0.000 0.507 239 P HA -0.107 nan 4.420 nan 0.000 0.226 239 P C 1.063 178.385 177.300 0.036 0.000 1.153 239 P CA 0.951 64.026 63.100 -0.043 0.000 0.777 239 P CB 0.287 31.964 31.700 -0.037 0.000 0.794 240 N N -2.593 116.148 118.700 0.068 0.000 2.238 240 N HA -0.021 4.720 4.740 0.000 0.000 0.222 240 N C -0.556 175.133 175.510 0.298 0.000 1.133 240 N CA -0.515 52.620 53.050 0.143 0.000 0.854 240 N CB -0.596 37.955 38.487 0.106 0.000 1.041 240 N HN -0.060 nan 8.380 nan 0.000 0.510 241 W N 2.569 123.898 121.300 0.048 0.000 2.253 241 W HA 0.291 4.951 4.660 0.000 0.000 0.322 241 W C 0.964 177.492 176.519 0.016 0.000 1.342 241 W CA -0.912 56.447 57.345 0.024 0.000 1.218 241 W CB 0.321 29.792 29.460 0.017 0.000 1.205 241 W HN -0.016 nan 8.180 nan 0.000 0.551 242 T N 0.309 114.967 114.554 0.173 0.000 2.766 242 T HA -0.012 4.338 4.350 0.000 0.000 0.295 242 T C 1.389 176.139 174.700 0.083 0.000 1.024 242 T CA -0.180 61.974 62.100 0.089 0.000 1.018 242 T CB 0.730 69.612 68.868 0.023 0.000 1.002 242 T HN 0.466 nan 8.240 nan 0.000 0.532 243 N N 1.084 119.819 118.700 0.058 0.000 2.149 243 N HA -0.161 4.579 4.740 0.000 0.000 0.188 243 N C 1.509 177.029 175.510 0.017 0.000 1.019 243 N CA 1.996 55.074 53.050 0.047 0.000 0.857 243 N CB -1.758 36.752 38.487 0.038 0.000 0.997 243 N HN 0.698 nan 8.380 nan 0.000 0.426 244 T N 0.519 115.069 114.554 -0.007 0.000 2.684 244 T HA -0.228 4.122 4.350 0.000 0.000 0.267 244 T C 1.821 176.473 174.700 -0.080 0.000 1.036 244 T CA 1.962 64.040 62.100 -0.037 0.000 1.148 244 T CB -0.337 68.504 68.868 -0.044 0.000 0.863 244 T HN 0.369 nan 8.240 nan 0.000 0.436 245 Q N 0.877 120.602 119.800 -0.124 0.000 2.123 245 Q HA -0.021 4.319 4.340 0.000 0.000 0.199 245 Q C 2.174 178.052 176.000 -0.203 0.000 0.966 245 Q CA 1.216 56.850 55.803 -0.281 0.000 0.845 245 Q CB -0.671 27.760 28.738 -0.512 0.000 0.907 245 Q HN 0.376 nan 8.270 nan 0.000 0.439 246 V N 0.840 120.756 119.914 0.004 0.000 2.295 246 V HA -0.255 3.865 4.120 0.000 0.000 0.246 246 V C 2.527 178.628 176.094 0.011 0.000 1.049 246 V CA 2.209 64.572 62.300 0.106 0.000 1.024 246 V CB -0.698 31.219 31.823 0.156 0.000 0.648 246 V HN 0.441 nan 8.190 nan 0.000 0.447 247 R N 0.927 121.422 120.500 -0.007 0.000 2.073 247 R HA -0.186 4.154 4.340 0.000 0.000 0.234 247 R C 2.574 178.840 176.300 -0.057 0.000 1.134 247 R CA 2.131 58.221 56.100 -0.016 0.000 0.952 247 R CB -0.427 29.870 30.300 -0.005 0.000 0.850 247 R HN 0.669 nan 8.270 nan 0.000 0.433 248 S N 0.069 115.713 115.700 -0.094 0.000 2.382 248 S HA -0.175 4.295 4.470 0.000 0.000 0.228 248 S C 2.119 176.588 174.600 -0.218 0.000 1.027 248 S CA 1.276 59.403 58.200 -0.122 0.000 0.991 248 S CB -0.483 62.644 63.200 -0.122 0.000 0.823 248 S HN 0.561 nan 8.310 nan 0.000 0.469 249 S N 2.548 118.062 115.700 -0.310 0.000 2.368 249 S HA -0.004 4.466 4.470 0.000 0.000 0.225 249 S C 1.904 176.290 174.600 -0.357 0.000 1.030 249 S CA 1.126 58.971 58.200 -0.592 0.000 0.999 249 S CB -0.926 62.048 63.200 -0.377 0.000 0.844 249 S HN 0.522 nan 8.310 nan 0.000 0.459 250 L N 1.061 122.191 121.223 -0.155 0.000 2.056 250 L HA -0.010 4.330 4.340 0.000 0.000 0.207 250 L C 2.960 179.801 176.870 -0.049 0.000 1.078 250 L CA 1.632 56.428 54.840 -0.072 0.000 0.749 250 L CB -0.513 41.538 42.059 -0.012 0.000 0.901 250 L HN 0.378 nan 8.230 nan 0.000 0.433 251 E N 0.009 120.182 120.200 -0.044 0.000 2.150 251 E HA -0.165 4.185 4.350 0.000 0.000 0.193 251 E C 1.494 178.115 176.600 0.036 0.000 0.985 251 E CA 1.081 57.493 56.400 0.019 0.000 0.814 251 E CB -0.084 29.624 29.700 0.014 0.000 0.752 251 E HN 0.576 nan 8.360 nan 0.000 0.466 252 N N -0.248 118.380 118.700 -0.119 0.000 2.398 252 N HA -0.034 4.706 4.740 0.000 0.000 0.188 252 N C 0.736 175.908 175.510 -0.562 0.000 1.122 252 N CA 0.871 53.765 53.050 -0.260 0.000 0.866 252 N CB 0.505 38.882 38.487 -0.182 0.000 0.970 252 N HN 0.086 nan 8.380 nan 0.000 0.462 253 T N -2.591 111.788 114.554 -0.292 0.000 3.170 253 T HA 0.052 4.402 4.350 0.000 0.000 0.288 253 T C 0.672 175.415 174.700 0.072 0.000 0.992 253 T CA -0.552 61.448 62.100 -0.167 0.000 0.909 253 T CB -0.251 68.551 68.868 -0.109 0.000 1.133 253 T HN -0.021 nan 8.240 nan 0.000 0.530 254 T N 1.009 115.689 114.554 0.210 0.000 2.855 254 T HA 0.259 4.609 4.350 0.000 0.000 0.314 254 T C 0.176 175.056 174.700 0.301 0.000 1.077 254 T CA -0.172 62.071 62.100 0.238 0.000 1.095 254 T CB 0.401 69.397 68.868 0.212 0.000 0.987 254 T HN 0.142 nan 8.240 nan 0.000 0.546 255 T N 3.869 118.522 114.554 0.165 0.000 2.723 255 T HA 0.203 4.554 4.350 0.000 0.000 0.297 255 T C 0.531 175.262 174.700 0.052 0.000 0.925 255 T CA -0.640 61.536 62.100 0.127 0.000 1.030 255 T CB 0.183 69.103 68.868 0.087 0.000 0.905 255 T HN 0.421 nan 8.240 nan 0.000 0.502 256 K N 4.119 124.516 120.400 -0.005 0.000 2.382 256 K HA 0.300 4.620 4.320 0.000 0.000 0.275 256 K C 0.277 176.817 176.600 -0.100 0.000 1.009 256 K CA -0.040 56.197 56.287 -0.083 0.000 0.970 256 K CB 1.020 33.424 32.500 -0.160 0.000 0.934 256 K HN 0.506 nan 8.250 nan 0.000 0.479 257 L N 0.509 121.637 121.223 -0.158 0.000 2.704 257 L HA 0.366 4.706 4.340 0.000 0.000 0.218 257 L C 1.431 178.034 176.870 -0.444 0.000 1.767 257 L CA -0.494 54.123 54.840 -0.370 0.000 2.905 257 L CB -0.351 41.395 42.059 -0.522 0.000 2.715 257 L HN 0.723 nan 8.230 nan 0.000 0.759 258 G N -1.040 107.250 108.800 -0.851 0.000 2.504 258 G HA2 0.026 3.986 3.960 0.000 0.000 0.257 258 G HA3 0.026 3.986 3.960 0.000 0.000 0.257 258 G C -0.712 174.239 174.900 0.086 0.000 1.451 258 G CA -0.333 44.592 45.100 -0.291 0.000 1.059 258 G HN 0.491 nan 8.290 nan 0.000 0.550 259 D N -0.439 120.111 120.400 0.250 0.000 2.525 259 D HA -0.060 4.580 4.640 0.000 0.000 0.235 259 D C 1.934 178.436 176.300 0.338 0.000 1.137 259 D CA 0.644 54.817 54.000 0.289 0.000 0.868 259 D CB 0.876 41.904 40.800 0.380 0.000 1.180 259 D HN 0.247 nan 8.370 nan 0.000 0.465 260 S N 3.580 119.402 115.700 0.204 0.000 2.442 260 S HA -0.218 4.252 4.470 0.000 0.000 0.236 260 S C 1.871 176.535 174.600 0.106 0.000 1.007 260 S CA 0.291 58.581 58.200 0.149 0.000 0.965 260 S CB -0.393 62.858 63.200 0.085 0.000 0.773 260 S HN 0.637 nan 8.310 nan 0.000 0.504 261 F N 1.489 121.394 119.950 -0.076 0.000 2.216 261 F HA -0.012 4.515 4.527 0.000 0.000 0.300 261 F C 1.661 177.217 175.800 -0.407 0.000 1.085 261 F CA 1.132 58.958 58.000 -0.290 0.000 1.326 261 F CB -0.158 38.560 39.000 -0.470 0.000 1.027 261 F HN 0.166 nan 8.300 nan 0.000 0.497 262 Y N -3.195 117.181 120.300 0.128 0.000 2.503 262 Y HA 0.070 4.620 4.550 0.000 0.000 0.277 262 Y C 1.012 176.710 175.900 -0.337 0.000 1.102 262 Y CA 0.652 58.692 58.100 -0.100 0.000 1.261 262 Y CB -0.316 38.124 38.460 -0.032 0.000 1.096 262 Y HN -0.004 nan 8.280 nan 0.000 0.546 263 Y N -0.797 119.572 120.300 0.115 0.000 2.527 263 Y HA 0.403 4.953 4.550 0.000 0.000 0.247 263 Y C 1.653 177.560 175.900 0.012 0.000 1.138 263 Y CA -0.223 57.910 58.100 0.056 0.000 1.228 263 Y CB 0.461 38.960 38.460 0.065 0.000 1.252 263 Y HN 0.112 nan 8.280 nan 0.000 0.531 264 G N 1.397 110.256 108.800 0.098 0.000 2.614 264 G HA2 -0.421 3.539 3.960 0.000 0.000 0.303 264 G HA3 -0.421 3.539 3.960 0.000 0.000 0.303 264 G C 0.984 175.932 174.900 0.081 0.000 1.270 264 G CA 0.762 45.895 45.100 0.054 0.000 0.988 264 G HN 0.391 nan 8.290 nan 0.000 0.551 265 K N 1.796 122.232 120.400 0.061 0.000 2.525 265 K HA 0.405 4.725 4.320 0.000 0.000 0.192 265 K C 1.323 177.951 176.600 0.046 0.000 1.029 265 K CA 0.929 57.242 56.287 0.044 0.000 1.029 265 K CB -0.144 32.404 32.500 0.079 0.000 0.814 265 K HN 1.773 nan 8.250 nan 0.000 0.503 266 G N 1.206 110.061 108.800 0.093 0.000 2.466 266 G HA2 -0.191 3.769 3.960 0.000 0.000 0.316 266 G HA3 -0.191 3.769 3.960 0.000 0.000 0.316 266 G C -1.565 173.395 174.900 0.100 0.000 1.270 266 G CA -0.814 44.343 45.100 0.096 0.000 0.982 266 G HN 0.088 nan 8.290 nan 0.000 0.506 267 L N 1.319 122.593 121.223 0.085 0.000 2.331 267 L HA 0.683 5.023 4.340 0.000 0.000 0.278 267 L C 1.199 178.107 176.870 0.062 0.000 1.106 267 L CA -0.452 54.429 54.840 0.069 0.000 0.824 267 L CB 0.468 42.560 42.059 0.056 0.000 1.142 267 L HN 0.900 nan 8.230 nan 0.000 0.443 268 I N 2.013 122.612 120.570 0.047 0.000 2.754 268 I HA 0.271 4.441 4.170 0.000 0.000 0.285 268 I C -0.076 176.056 176.117 0.023 0.000 1.166 268 I CA 0.101 61.425 61.300 0.040 0.000 1.417 268 I CB 0.347 38.369 38.000 0.037 0.000 1.382 268 I HN 0.761 nan 8.210 nan 0.000 0.588 269 N N 4.977 123.683 118.700 0.011 0.000 2.609 269 N HA 0.141 4.881 4.740 0.000 0.000 0.268 269 N C -0.093 175.401 175.510 -0.026 0.000 1.106 269 N CA -0.598 52.440 53.050 -0.020 0.000 0.823 269 N CB 1.796 40.260 38.487 -0.040 0.000 1.263 269 N HN 0.679 nan 8.380 nan 0.000 0.533 270 V N 3.511 123.413 119.914 -0.019 0.000 2.667 270 V HA -0.129 3.992 4.120 0.000 0.000 0.252 270 V C 2.181 178.267 176.094 -0.014 0.000 1.065 270 V CA 2.118 64.414 62.300 -0.007 0.000 1.083 270 V CB -0.289 31.534 31.823 -0.000 0.000 0.692 270 V HN 0.783 nan 8.190 nan 0.000 0.468 271 Q N 0.035 119.809 119.800 -0.042 0.000 2.030 271 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 271 Q C 2.210 178.193 176.000 -0.027 0.000 0.986 271 Q CA 2.461 58.237 55.803 -0.044 0.000 0.843 271 Q CB -0.401 28.292 28.738 -0.076 0.000 0.904 271 Q HN 0.693 nan 8.270 nan 0.000 0.420 272 A N 0.538 123.320 122.820 -0.063 0.000 1.930 272 A HA -0.048 4.272 4.320 0.000 0.000 0.217 272 A C 2.253 179.883 177.584 0.076 0.000 1.175 272 A CA 1.534 53.559 52.037 -0.020 0.000 0.627 272 A CB -0.861 18.095 19.000 -0.074 0.000 0.815 272 A HN 0.576 nan 8.150 nan 0.000 0.443 273 A N -0.336 122.500 122.820 0.027 0.000 1.972 273 A HA 0.232 4.552 4.320 0.000 0.000 0.219 273 A C 2.188 179.904 177.584 0.220 0.000 1.169 273 A CA 1.741 53.778 52.037 0.001 0.000 0.635 273 A CB -0.644 18.344 19.000 -0.019 0.000 0.810 273 A HN 1.082 nan 8.150 nan 0.000 0.446 274 A N -1.227 121.697 122.820 0.173 0.000 2.307 274 A HA 0.265 4.585 4.320 0.000 0.000 0.218 274 A C 0.909 178.608 177.584 0.193 0.000 1.228 274 A CA -0.132 52.014 52.037 0.183 0.000 0.857 274 A CB -0.081 18.941 19.000 0.038 0.000 0.897 274 A HN 0.453 nan 8.150 nan 0.000 0.495 275 Q N -0.499 119.411 119.800 0.182 0.000 2.318 275 Q HA 0.169 4.510 4.340 0.000 0.000 0.222 275 Q C 0.665 176.667 176.000 0.003 0.000 1.003 275 Q CA -0.353 55.467 55.803 0.029 0.000 0.936 275 Q CB 0.218 28.992 28.738 0.060 0.000 1.204 275 Q HN 0.550 nan 8.270 nan 0.000 0.524 276 H N 0.049 119.098 119.070 -0.035 0.000 2.353 276 H HA -0.046 4.510 4.556 0.000 0.000 0.300 276 H C 0.091 174.999 175.328 -0.700 0.000 1.090 276 H CA 1.186 57.050 56.048 -0.307 0.000 1.327 276 H CB 0.150 29.641 29.762 -0.453 0.000 1.383 276 H HN 0.476 nan 8.280 nan 0.000 0.508 277 H N -0.394 118.613 119.070 -0.106 0.000 2.481 277 H HA 0.329 4.885 4.556 0.000 0.000 0.333 277 H C -0.446 174.801 175.328 -0.134 0.000 1.066 277 H CA -0.394 55.569 56.048 -0.142 0.000 1.209 277 H CB 0.932 30.725 29.762 0.052 0.000 1.445 277 H HN 0.274 nan 8.280 nan 0.000 0.488 278 H N 3.231 122.392 119.070 0.152 0.000 2.466 278 H HA 0.327 4.884 4.556 0.000 0.000 0.338 278 H C -0.165 175.187 175.328 0.040 0.000 1.091 278 H CA -0.821 55.233 56.048 0.010 0.000 1.207 278 H CB 1.084 30.813 29.762 -0.056 0.000 1.466 278 H HN 0.741 nan 8.280 nan 0.000 0.493 279 H N 0.333 119.452 119.070 0.081 0.000 2.990 279 H HA 0.252 4.808 4.556 0.000 0.000 0.336 279 H C -1.007 174.255 175.328 -0.110 0.000 1.306 279 H CA -1.005 54.999 56.048 -0.073 0.000 1.118 279 H CB 0.961 30.692 29.762 -0.050 0.000 1.856 279 H HN 0.607 nan 8.280 nan 0.000 0.538 280 H N 0.971 120.135 119.070 0.157 0.000 2.629 280 H HA 0.241 4.798 4.556 0.000 0.000 0.357 280 H C 0.278 175.653 175.328 0.078 0.000 1.121 280 H CA 0.112 56.231 56.048 0.120 0.000 1.406 280 H CB 1.006 30.822 29.762 0.089 0.000 1.456 280 H HN 0.535 nan 8.280 nan 0.000 0.579 281 H N 0.000 119.193 119.070 0.205 0.000 2.539 281 H HA 0.000 4.556 4.556 0.000 0.000 0.296 281 H CA 0.000 56.139 56.048 0.152 0.000 1.023 281 H CB 0.000 29.819 29.762 0.094 0.000 1.292 281 H HN 0.000 nan 8.280 nan 0.000 0.496