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 3ld8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNHKSKKRIR EAKRSARPEL KDSLDWTRHN YYESFSLSPA AVADNVERAD DATA SEQUENCE ALQLSVEEFV ERYERPYKPV VLLNAQEGWS AQEKWTLERL KRKYRNQKFK DATA SEQUENCE CGEDNDGYSV KMKMKYYIEY MESTRDDSPL YIFDSSYGEH PKRRKLLEDY DATA SEQUENCE KVPKFFTDDL FQYAGEKRRP PYRWFVMGPP RSGTGIHIDP LGTSAWNALV DATA SEQUENCE QGHKRWCLFP TSTPRELIKV TRDEGGNQQD EAITWFNVIY PRTQLPTWPP DATA SEQUENCE EFKPLEILQK PGETVFVPGG WWHVVLNLDT TIAITQNFAS STNFPVVWHK DATA SEQUENCE TVRGRPKLSR KWYRILKQEH PELAVLADSV DLQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 N N -0.700 117.994 118.700 -0.011 0.000 2.475 2 N HA 0.026 4.766 4.740 0.000 0.000 0.267 2 N C 0.980 176.500 175.510 0.015 0.000 1.169 2 N CA 0.052 53.112 53.050 0.017 0.000 0.947 2 N CB 0.465 38.974 38.487 0.037 0.000 1.061 2 N HN 0.194 nan 8.380 nan 0.000 0.466 3 H N 2.340 121.379 119.070 -0.051 0.000 2.421 3 H HA -0.276 4.280 4.556 0.000 0.000 0.287 3 H C 0.829 176.098 175.328 -0.098 0.000 1.129 3 H CA 2.122 58.131 56.048 -0.065 0.000 1.179 3 H CB 0.316 30.051 29.762 -0.045 0.000 1.352 3 H HN 0.704 nan 8.280 nan 0.000 0.488 4 K N -0.241 120.202 120.400 0.072 0.000 1.965 4 K HA -0.095 4.225 4.320 0.000 0.000 0.214 4 K C 2.612 179.036 176.600 -0.293 0.000 1.046 4 K CA 1.547 57.805 56.287 -0.049 0.000 0.944 4 K CB -0.105 32.392 32.500 -0.005 0.000 0.726 4 K HN 0.102 nan 8.250 nan 0.000 0.441 5 S N 1.349 116.816 115.700 -0.388 0.000 2.378 5 S HA -0.212 4.258 4.470 0.000 0.000 0.221 5 S C 1.781 176.170 174.600 -0.351 0.000 1.037 5 S CA 1.568 59.417 58.200 -0.586 0.000 1.069 5 S CB -0.356 62.692 63.200 -0.253 0.000 1.006 5 S HN 0.243 nan 8.310 nan 0.000 0.423 6 K N 0.810 121.078 120.400 -0.219 0.000 2.081 6 K HA -0.313 4.007 4.320 0.000 0.000 0.222 6 K C 2.258 178.733 176.600 -0.207 0.000 1.055 6 K CA 2.171 58.336 56.287 -0.203 0.000 0.954 6 K CB -0.274 32.083 32.500 -0.239 0.000 0.732 6 K HN 0.236 nan 8.250 nan 0.000 0.458 7 K N 0.247 120.536 120.400 -0.185 0.000 2.025 7 K HA -0.101 4.219 4.320 0.000 0.000 0.207 7 K C 2.222 178.741 176.600 -0.135 0.000 1.049 7 K CA 0.957 57.169 56.287 -0.124 0.000 0.933 7 K CB 0.099 32.597 32.500 -0.004 0.000 0.714 7 K HN -0.013 nan 8.250 nan 0.000 0.438 8 R N 0.882 121.268 120.500 -0.189 0.000 2.103 8 R HA -0.148 4.192 4.340 0.000 0.000 0.242 8 R C 2.174 178.389 176.300 -0.142 0.000 1.142 8 R CA 1.139 57.140 56.100 -0.164 0.000 0.960 8 R CB -0.820 29.314 30.300 -0.276 0.000 0.858 8 R HN 0.316 nan 8.270 nan 0.000 0.439 9 I N 0.419 120.879 120.570 -0.183 0.000 2.099 9 I HA -0.290 3.880 4.170 0.000 0.000 0.239 9 I C 2.537 178.532 176.117 -0.203 0.000 1.066 9 I CA 1.278 62.468 61.300 -0.184 0.000 1.324 9 I CB -1.085 36.824 38.000 -0.151 0.000 1.037 9 I HN 0.202 nan 8.210 nan 0.000 0.401 10 R N 0.976 121.364 120.500 -0.187 0.000 2.117 10 R HA -0.211 4.129 4.340 0.000 0.000 0.243 10 R C 2.145 178.362 176.300 -0.138 0.000 1.143 10 R CA 1.776 57.765 56.100 -0.185 0.000 0.968 10 R CB -0.047 30.164 30.300 -0.150 0.000 0.863 10 R HN 0.480 nan 8.270 nan 0.000 0.444 11 E N -0.274 119.864 120.200 -0.103 0.000 2.047 11 E HA -0.158 4.192 4.350 0.000 0.000 0.191 11 E C 2.043 178.611 176.600 -0.055 0.000 0.987 11 E CA 1.018 57.381 56.400 -0.061 0.000 0.799 11 E CB -0.135 29.541 29.700 -0.041 0.000 0.752 11 E HN 0.483 nan 8.360 nan 0.000 0.449 12 A N 2.173 124.946 122.820 -0.077 0.000 1.883 12 A HA -0.239 4.081 4.320 0.000 0.000 0.217 12 A C 2.023 179.572 177.584 -0.059 0.000 1.186 12 A CA 1.582 53.580 52.037 -0.066 0.000 0.624 12 A CB -0.373 18.570 19.000 -0.096 0.000 0.822 12 A HN 0.051 nan 8.150 nan 0.000 0.444 13 K N -0.932 119.383 120.400 -0.142 0.000 2.032 13 K HA -0.180 4.141 4.320 0.000 0.000 0.209 13 K C 2.363 179.022 176.600 0.098 0.000 1.048 13 K CA 1.577 57.788 56.287 -0.126 0.000 0.927 13 K CB -0.225 31.932 32.500 -0.572 0.000 0.712 13 K HN 0.419 nan 8.250 nan 0.000 0.441 14 R N 0.643 121.157 120.500 0.023 0.000 2.152 14 R HA -0.076 4.264 4.340 0.000 0.000 0.232 14 R C 2.057 178.403 176.300 0.076 0.000 1.117 14 R CA 1.345 57.489 56.100 0.074 0.000 0.981 14 R CB 0.101 30.414 30.300 0.021 0.000 0.870 14 R HN 0.084 nan 8.270 nan 0.000 0.451 15 S N -0.061 115.670 115.700 0.051 0.000 2.371 15 S HA 0.021 4.491 4.470 0.000 0.000 0.221 15 S C 1.883 176.521 174.600 0.063 0.000 1.036 15 S CA 0.818 59.044 58.200 0.043 0.000 0.965 15 S CB 0.092 63.307 63.200 0.024 0.000 0.845 15 S HN 0.494 nan 8.310 nan 0.000 0.475 16 A N 1.354 124.225 122.820 0.085 0.000 1.930 16 A HA 0.047 4.367 4.320 0.000 0.000 0.217 16 A C 1.162 178.817 177.584 0.118 0.000 1.175 16 A CA 1.049 53.147 52.037 0.101 0.000 0.627 16 A CB 0.001 19.069 19.000 0.113 0.000 0.815 16 A HN 0.205 nan 8.150 nan 0.000 0.443 17 R N -1.021 119.589 120.500 0.185 0.000 2.494 17 R HA 0.272 4.612 4.340 0.000 0.000 0.284 17 R C -2.594 173.788 176.300 0.136 0.000 1.525 17 R CA -1.764 54.414 56.100 0.131 0.000 1.460 17 R CB 0.445 30.797 30.300 0.086 0.000 1.134 17 R HN 0.209 nan 8.270 nan 0.000 0.592 18 P HA -0.183 nan 4.420 nan 0.000 0.216 18 P C 1.245 178.575 177.300 0.049 0.000 1.153 18 P CA 1.027 64.166 63.100 0.065 0.000 0.848 18 P CB 0.352 32.072 31.700 0.033 0.000 0.787 19 E N 0.366 120.574 120.200 0.014 0.000 2.331 19 E HA -0.152 4.199 4.350 0.000 0.000 0.199 19 E C 0.228 176.820 176.600 -0.013 0.000 1.008 19 E CA 0.783 57.178 56.400 -0.008 0.000 0.843 19 E CB -0.981 28.700 29.700 -0.031 0.000 0.761 19 E HN 0.308 nan 8.360 nan 0.000 0.507 20 L N 1.888 123.111 121.223 -0.000 0.000 2.255 20 L HA 0.212 4.552 4.340 0.000 0.000 0.289 20 L C 1.116 178.081 176.870 0.158 0.000 1.046 20 L CA -0.606 54.238 54.840 0.008 0.000 0.816 20 L CB 1.207 43.149 42.059 -0.194 0.000 1.197 20 L HN -0.232 nan 8.230 nan 0.000 0.427 21 K N 1.881 122.349 120.400 0.113 0.000 2.365 21 K HA 0.082 4.402 4.320 0.000 0.000 0.197 21 K C 0.136 176.814 176.600 0.131 0.000 1.042 21 K CA 0.443 56.795 56.287 0.108 0.000 0.987 21 K CB -0.045 32.490 32.500 0.058 0.000 0.779 21 K HN 0.775 nan 8.250 nan 0.000 0.484 22 D N -2.902 117.612 120.400 0.189 0.000 2.710 22 D HA -0.020 4.621 4.640 0.000 0.000 0.276 22 D C 0.033 176.468 176.300 0.225 0.000 1.267 22 D CA -0.498 53.593 54.000 0.153 0.000 0.772 22 D CB 0.640 41.486 40.800 0.076 0.000 1.299 22 D HN -0.247 nan 8.370 nan 0.000 0.421 23 S N -0.601 115.158 115.700 0.099 0.000 2.488 23 S HA -0.104 4.366 4.470 0.000 0.000 0.246 23 S C 1.566 176.246 174.600 0.133 0.000 0.992 23 S CA 0.724 58.971 58.200 0.077 0.000 0.963 23 S CB -0.442 62.746 63.200 -0.019 0.000 0.754 23 S HN 0.408 nan 8.310 nan 0.000 0.519 24 L N 0.044 121.338 121.223 0.118 0.000 2.249 24 L HA 0.040 4.381 4.340 0.000 0.000 0.207 24 L C 1.392 178.317 176.870 0.092 0.000 1.090 24 L CA 1.037 55.924 54.840 0.078 0.000 0.802 24 L CB -0.212 41.870 42.059 0.038 0.000 0.947 24 L HN 0.178 nan 8.230 nan 0.000 0.453 25 D N -1.089 119.392 120.400 0.134 0.000 2.312 25 D HA -0.165 4.475 4.640 0.000 0.000 0.211 25 D C 1.472 177.791 176.300 0.031 0.000 0.964 25 D CA 0.921 54.960 54.000 0.064 0.000 0.877 25 D CB 0.001 40.829 40.800 0.046 0.000 0.924 25 D HN 0.315 nan 8.370 nan 0.000 0.515 26 W N 0.196 121.505 121.300 0.015 0.000 2.737 26 W HA 0.099 4.759 4.660 0.001 0.000 0.262 26 W C 1.480 178.017 176.519 0.029 0.000 1.282 26 W CA 0.915 58.280 57.345 0.034 0.000 1.386 26 W CB 0.049 29.531 29.460 0.036 0.000 1.099 26 W HN -0.040 nan 8.180 nan 0.000 0.621 27 T N -3.833 110.834 114.554 0.187 0.000 3.200 27 T HA 0.228 4.578 4.350 0.000 0.000 0.284 27 T C 1.363 176.070 174.700 0.012 0.000 1.009 27 T CA -0.470 61.690 62.100 0.100 0.000 0.907 27 T CB 0.078 68.996 68.868 0.083 0.000 1.120 27 T HN -0.000 nan 8.240 nan 0.000 0.534 28 R N 0.867 121.354 120.500 -0.022 0.000 2.133 28 R HA -0.186 4.154 4.340 0.000 0.000 0.247 28 R C 1.495 177.620 176.300 -0.292 0.000 1.151 28 R CA 1.930 57.948 56.100 -0.138 0.000 0.971 28 R CB -0.280 29.922 30.300 -0.162 0.000 0.866 28 R HN 0.562 nan 8.270 nan 0.000 0.447 29 H N -1.201 117.687 119.070 -0.303 0.000 2.563 29 H HA 0.123 4.680 4.556 0.001 0.000 0.264 29 H C 0.357 175.435 175.328 -0.417 0.000 0.957 29 H CA 0.626 56.364 56.048 -0.517 0.000 1.173 29 H CB 0.254 29.281 29.762 -1.224 0.000 1.420 29 H HN 0.262 nan 8.280 nan 0.000 0.551 30 N N -0.264 118.357 118.700 -0.133 0.000 2.727 30 N HA -0.270 4.470 4.740 0.000 0.000 0.249 30 N C -0.327 175.258 175.510 0.125 0.000 1.048 30 N CA 0.224 53.292 53.050 0.030 0.000 0.714 30 N CB -1.636 36.874 38.487 0.038 0.000 0.959 30 N HN 0.341 nan 8.380 nan 0.000 0.544 31 Y N -1.075 119.339 120.300 0.190 0.000 2.497 31 Y HA -0.095 4.455 4.550 0.001 0.000 0.292 31 Y C 1.965 177.971 175.900 0.177 0.000 1.137 31 Y CA 1.236 59.441 58.100 0.174 0.000 1.285 31 Y CB -0.670 37.810 38.460 0.033 0.000 0.991 31 Y HN 0.547 nan 8.280 nan 0.000 0.556 32 Y N 0.924 121.349 120.300 0.210 0.000 2.274 32 Y HA -0.197 4.353 4.550 0.000 0.000 0.290 32 Y C 1.673 177.643 175.900 0.116 0.000 1.145 32 Y CA 1.844 60.023 58.100 0.133 0.000 1.203 32 Y CB -0.095 38.412 38.460 0.079 0.000 0.984 32 Y HN 0.186 nan 8.280 nan 0.000 0.533 33 E N -1.569 118.642 120.200 0.019 0.000 2.413 33 E HA 0.009 4.359 4.350 0.000 0.000 0.203 33 E C 1.931 178.537 176.600 0.010 0.000 0.957 33 E CA 0.672 57.025 56.400 -0.077 0.000 0.950 33 E CB 0.291 30.013 29.700 0.038 0.000 0.957 33 E HN 0.470 nan 8.360 nan 0.000 0.497 34 S N -0.276 115.500 115.700 0.126 0.000 2.506 34 S HA 0.111 4.581 4.470 0.000 0.000 0.219 34 S C 0.367 175.090 174.600 0.204 0.000 1.031 34 S CA -0.524 57.770 58.200 0.157 0.000 0.911 34 S CB 0.021 63.340 63.200 0.197 0.000 0.812 34 S HN 0.095 nan 8.310 nan 0.000 0.497 35 F N 3.515 123.530 119.950 0.108 0.000 2.424 35 F HA 0.587 5.115 4.527 0.000 0.000 0.356 35 F C 0.454 176.228 175.800 -0.042 0.000 1.110 35 F CA -0.709 57.316 58.000 0.042 0.000 1.161 35 F CB 1.280 40.282 39.000 0.004 0.000 1.115 35 F HN 0.123 nan 8.300 nan 0.000 0.507 36 S N 6.044 121.480 115.700 -0.440 0.000 2.548 36 S HA 0.357 4.827 4.470 0.000 0.000 0.277 36 S C 0.251 174.646 174.600 -0.341 0.000 1.315 36 S CA -0.499 57.511 58.200 -0.317 0.000 1.050 36 S CB 0.354 63.380 63.200 -0.289 0.000 0.918 36 S HN 0.798 nan 8.310 nan 0.000 0.497 37 L N 3.768 124.902 121.223 -0.147 0.000 3.168 37 L HA 0.285 4.625 4.340 0.000 0.000 0.277 37 L C 0.703 177.501 176.870 -0.121 0.000 1.245 37 L CA -0.284 54.495 54.840 -0.103 0.000 1.035 37 L CB 0.551 42.600 42.059 -0.018 0.000 1.399 37 L HN 0.603 nan 8.230 nan 0.000 0.580 38 S N 1.028 116.648 115.700 -0.135 0.000 2.533 38 S HA 0.164 4.634 4.470 0.000 0.000 0.282 38 S C -1.348 173.186 174.600 -0.110 0.000 1.304 38 S CA -0.890 57.241 58.200 -0.115 0.000 1.063 38 S CB 1.056 64.196 63.200 -0.100 0.000 0.881 38 S HN 0.025 nan 8.310 nan 0.000 0.493 39 P HA 0.031 nan 4.420 nan 0.000 0.220 39 P C 1.200 178.470 177.300 -0.049 0.000 1.148 39 P CA 1.009 64.057 63.100 -0.086 0.000 0.803 39 P CB 0.022 31.647 31.700 -0.125 0.000 0.782 40 A N 0.213 123.003 122.820 -0.051 0.000 2.019 40 A HA -0.111 4.210 4.320 0.000 0.000 0.219 40 A C 2.229 179.803 177.584 -0.017 0.000 1.164 40 A CA 1.864 53.884 52.037 -0.028 0.000 0.644 40 A CB -1.430 17.551 19.000 -0.031 0.000 0.805 40 A HN 0.214 nan 8.150 nan 0.000 0.449 41 A N -0.621 122.178 122.820 -0.034 0.000 2.066 41 A HA 0.278 4.598 4.320 0.000 0.000 0.218 41 A C 0.972 178.567 177.584 0.018 0.000 1.157 41 A CA 0.720 52.748 52.037 -0.016 0.000 0.670 41 A CB -0.472 18.491 19.000 -0.062 0.000 0.804 41 A HN 0.298 nan 8.150 nan 0.000 0.453 42 V N 1.056 120.970 119.914 0.000 0.000 2.455 42 V HA 0.448 4.568 4.120 0.000 0.000 0.273 42 V C 0.645 176.774 176.094 0.058 0.000 1.045 42 V CA -0.244 62.072 62.300 0.028 0.000 0.976 42 V CB 0.416 32.247 31.823 0.012 0.000 0.993 42 V HN 0.471 nan 8.190 nan 0.000 0.475 43 A N 4.439 127.316 122.820 0.096 0.000 2.309 43 A HA 0.559 4.879 4.320 0.000 0.000 0.298 43 A C -0.174 177.463 177.584 0.088 0.000 1.165 43 A CA -0.439 51.654 52.037 0.093 0.000 0.821 43 A CB 0.552 19.625 19.000 0.122 0.000 1.102 43 A HN 0.819 nan 8.150 nan 0.000 0.500 44 D N 1.243 121.681 120.400 0.064 0.000 2.505 44 D HA 0.325 4.965 4.640 0.000 0.000 0.249 44 D C -0.813 175.511 176.300 0.040 0.000 1.082 44 D CA -0.341 53.689 54.000 0.050 0.000 0.839 44 D CB 1.231 42.053 40.800 0.036 0.000 1.317 44 D HN 0.556 nan 8.370 nan 0.000 0.497 45 N N 2.119 120.840 118.700 0.034 0.000 2.387 45 N HA 0.111 4.851 4.740 0.000 0.000 0.259 45 N C -1.324 174.196 175.510 0.016 0.000 1.369 45 N CA -0.323 52.746 53.050 0.031 0.000 0.867 45 N CB 0.367 38.883 38.487 0.047 0.000 1.341 45 N HN 0.023 nan 8.380 nan 0.000 0.495 46 V N 0.362 120.269 119.914 -0.012 0.000 2.547 46 V HA 0.302 4.422 4.120 0.000 0.000 0.299 46 V C 0.538 176.610 176.094 -0.038 0.000 1.040 46 V CA -0.900 61.376 62.300 -0.040 0.000 0.913 46 V CB 1.856 33.617 31.823 -0.102 0.000 0.992 46 V HN 0.308 nan 8.190 nan 0.000 0.449 47 E N 3.519 123.706 120.200 -0.021 0.000 2.398 47 E HA 0.244 4.594 4.350 0.000 0.000 0.263 47 E C -0.369 176.194 176.600 -0.061 0.000 1.046 47 E CA -0.198 56.199 56.400 -0.006 0.000 0.908 47 E CB 0.674 30.411 29.700 0.063 0.000 0.963 47 E HN 0.491 nan 8.360 nan 0.000 0.431 48 R N 0.859 121.328 120.500 -0.051 0.000 2.740 48 R HA 0.670 5.010 4.340 0.000 0.000 0.282 48 R C -1.299 174.953 176.300 -0.079 0.000 0.969 48 R CA -0.699 55.348 56.100 -0.088 0.000 0.918 48 R CB 2.170 32.430 30.300 -0.067 0.000 1.175 48 R HN 0.494 nan 8.270 nan 0.000 0.464 49 A N 1.377 124.120 122.820 -0.128 0.000 2.414 49 A HA 0.328 4.648 4.320 0.000 0.000 0.306 49 A C -1.428 176.100 177.584 -0.092 0.000 1.054 49 A CA -0.701 51.277 52.037 -0.097 0.000 0.724 49 A CB 1.657 20.555 19.000 -0.169 0.000 1.267 49 A HN 0.612 nan 8.150 nan 0.000 0.418 50 D N 2.219 122.595 120.400 -0.039 0.000 2.316 50 D HA 0.456 5.096 4.640 0.000 0.000 0.245 50 D C 1.269 177.572 176.300 0.004 0.000 1.171 50 D CA 0.584 54.568 54.000 -0.027 0.000 0.856 50 D CB 1.641 42.436 40.800 -0.008 0.000 1.090 50 D HN 0.550 nan 8.370 nan 0.000 0.476 51 A N 4.419 127.245 122.820 0.009 0.000 2.024 51 A HA -0.132 4.188 4.320 0.000 0.000 0.220 51 A C 2.175 179.829 177.584 0.117 0.000 1.164 51 A CA 0.922 53.053 52.037 0.157 0.000 0.643 51 A CB -0.282 18.824 19.000 0.176 0.000 0.806 51 A HN 0.725 nan 8.150 nan 0.000 0.451 52 L N -1.169 120.074 121.223 0.032 0.000 2.291 52 L HA -0.122 4.218 4.340 0.000 0.000 0.214 52 L C 2.458 179.338 176.870 0.016 0.000 1.120 52 L CA 0.748 55.591 54.840 0.005 0.000 0.799 52 L CB -0.345 41.706 42.059 -0.014 0.000 0.925 52 L HN 0.410 nan 8.230 nan 0.000 0.446 53 Q N -0.490 119.332 119.800 0.036 0.000 2.373 53 Q HA 0.146 4.486 4.340 0.000 0.000 0.210 53 Q C 0.393 176.435 176.000 0.069 0.000 0.913 53 Q CA 0.130 55.956 55.803 0.038 0.000 0.911 53 Q CB 0.529 29.286 28.738 0.031 0.000 1.040 53 Q HN 0.246 nan 8.270 nan 0.000 0.521 54 L N 2.742 124.037 121.223 0.119 0.000 2.313 54 L HA 0.117 4.457 4.340 0.000 0.000 0.282 54 L C 0.034 177.052 176.870 0.245 0.000 1.092 54 L CA -0.045 54.912 54.840 0.195 0.000 0.831 54 L CB 0.994 43.176 42.059 0.206 0.000 1.159 54 L HN 0.002 nan 8.230 nan 0.000 0.442 55 S N 3.023 118.831 115.700 0.180 0.000 2.586 55 S HA 0.293 4.764 4.470 0.000 0.000 0.274 55 S C 1.299 176.011 174.600 0.188 0.000 1.281 55 S CA -0.818 57.443 58.200 0.101 0.000 1.035 55 S CB 1.469 64.700 63.200 0.052 0.000 0.962 55 S HN 0.408 nan 8.310 nan 0.000 0.512 56 V N 2.293 122.226 119.914 0.032 0.000 2.380 56 V HA -0.231 3.889 4.120 0.000 0.000 0.251 56 V C 2.438 178.639 176.094 0.178 0.000 1.063 56 V CA 2.432 64.791 62.300 0.098 0.000 1.055 56 V CB -1.377 30.389 31.823 -0.095 0.000 0.657 56 V HN 0.922 nan 8.190 nan 0.000 0.455 57 E N 0.203 120.455 120.200 0.088 0.000 2.038 57 E HA -0.272 4.078 4.350 0.000 0.000 0.195 57 E C 2.242 178.886 176.600 0.075 0.000 1.000 57 E CA 1.667 58.105 56.400 0.065 0.000 0.803 57 E CB -0.311 29.407 29.700 0.031 0.000 0.750 57 E HN 0.702 nan 8.360 nan 0.000 0.448 58 E N -0.033 120.224 120.200 0.096 0.000 2.051 58 E HA -0.213 4.137 4.350 0.000 0.000 0.192 58 E C 1.869 178.523 176.600 0.089 0.000 0.991 58 E CA 0.952 57.395 56.400 0.072 0.000 0.799 58 E CB -0.158 29.597 29.700 0.092 0.000 0.748 58 E HN 0.270 nan 8.360 nan 0.000 0.449 59 F N 0.979 120.983 119.950 0.091 0.000 2.069 59 F HA -0.244 4.283 4.527 0.001 0.000 0.298 59 F C 2.043 177.867 175.800 0.039 0.000 1.113 59 F CA 1.555 59.604 58.000 0.081 0.000 1.214 59 F CB -0.541 38.414 39.000 -0.076 0.000 0.978 59 F HN -0.124 nan 8.300 nan 0.000 0.474 60 V N 0.562 120.441 119.914 -0.060 0.000 2.332 60 V HA -0.306 3.815 4.120 0.000 0.000 0.248 60 V C 2.263 178.250 176.094 -0.178 0.000 1.055 60 V CA 2.445 64.650 62.300 -0.158 0.000 1.038 60 V CB -0.740 31.110 31.823 0.045 0.000 0.651 60 V HN 0.400 nan 8.190 nan 0.000 0.450 61 E N -0.605 119.526 120.200 -0.115 0.000 2.112 61 E HA -0.082 4.268 4.350 0.000 0.000 0.190 61 E C 2.418 178.908 176.600 -0.183 0.000 0.979 61 E CA 0.574 56.912 56.400 -0.105 0.000 0.814 61 E CB -0.044 29.621 29.700 -0.059 0.000 0.762 61 E HN 0.426 nan 8.360 nan 0.000 0.460 62 R N -0.706 119.610 120.500 -0.308 0.000 2.254 62 R HA 0.041 4.381 4.340 0.000 0.000 0.195 62 R C 0.849 176.655 176.300 -0.823 0.000 0.957 62 R CA 0.780 56.556 56.100 -0.541 0.000 1.024 62 R CB 0.393 30.292 30.300 -0.669 0.000 0.952 62 R HN 0.286 nan 8.270 nan 0.000 0.484 63 Y N -0.791 119.306 120.300 -0.338 0.000 2.784 63 Y HA 0.156 4.707 4.550 0.001 0.000 0.267 63 Y C 2.196 177.937 175.900 -0.265 0.000 1.117 63 Y CA -0.224 57.670 58.100 -0.344 0.000 1.231 63 Y CB -0.145 37.959 38.460 -0.593 0.000 1.441 63 Y HN -0.083 nan 8.280 nan 0.000 0.469 64 E N 1.124 121.072 120.200 -0.419 0.000 2.047 64 E HA -0.158 4.192 4.350 0.000 0.000 0.191 64 E C 2.015 178.608 176.600 -0.011 0.000 0.987 64 E CA 1.267 57.577 56.400 -0.150 0.000 0.799 64 E CB 0.026 29.616 29.700 -0.183 0.000 0.752 64 E HN 0.282 nan 8.360 nan 0.000 0.449 65 R N -0.202 120.302 120.500 0.006 0.000 2.096 65 R HA -0.079 4.262 4.340 0.000 0.000 0.235 65 R C -0.734 175.722 176.300 0.260 0.000 1.127 65 R CA 1.401 57.580 56.100 0.132 0.000 0.968 65 R CB -0.809 29.542 30.300 0.084 0.000 0.861 65 R HN 0.293 nan 8.270 nan 0.000 0.440 66 P HA 0.015 nan 4.420 nan 0.000 0.249 66 P C -0.929 176.629 177.300 0.429 0.000 1.229 66 P CA 0.169 63.415 63.100 0.243 0.000 0.788 66 P CB 0.107 31.871 31.700 0.107 0.000 1.072 67 Y N -1.087 119.365 120.300 0.254 0.000 3.108 67 Y HA -0.262 4.288 4.550 0.001 0.000 0.208 67 Y C 0.598 176.711 175.900 0.354 0.000 1.245 67 Y CA 0.519 58.829 58.100 0.350 0.000 1.171 67 Y CB -2.105 36.588 38.460 0.388 0.000 1.331 67 Y HN 0.045 nan 8.280 nan 0.000 0.534 68 K N 2.546 123.158 120.400 0.353 0.000 2.293 68 K HA 0.368 4.689 4.320 0.000 0.000 0.267 68 K C -2.539 174.131 176.600 0.118 0.000 1.010 68 K CA -2.103 54.328 56.287 0.240 0.000 0.875 68 K CB 1.231 33.883 32.500 0.253 0.000 1.106 68 K HN -0.065 nan 8.250 nan 0.000 0.450 69 P HA 0.032 nan 4.420 nan 0.000 0.272 69 P C -0.941 176.272 177.300 -0.146 0.000 1.230 69 P CA -0.433 62.404 63.100 -0.438 0.000 0.788 69 P CB 1.422 32.591 31.700 -0.885 0.000 0.949 70 V N 1.664 121.512 119.914 -0.109 0.000 3.242 70 V HA 0.331 4.451 4.120 0.000 0.000 0.298 70 V C -1.362 174.623 176.094 -0.182 0.000 1.352 70 V CA -0.840 61.348 62.300 -0.186 0.000 1.052 70 V CB 2.589 34.120 31.823 -0.486 0.000 1.101 70 V HN 0.216 nan 8.190 nan 0.000 0.446 71 V N 4.994 124.782 119.914 -0.209 0.000 2.417 71 V HA 0.543 4.663 4.120 0.000 0.000 0.291 71 V C -0.190 175.796 176.094 -0.179 0.000 1.024 71 V CA -0.478 61.707 62.300 -0.191 0.000 0.861 71 V CB 1.393 33.104 31.823 -0.187 0.000 0.985 71 V HN 0.667 nan 8.190 nan 0.000 0.436 72 L N 5.622 126.751 121.223 -0.158 0.000 2.325 72 L HA 0.607 4.947 4.340 0.000 0.000 0.279 72 L C -0.499 176.292 176.870 -0.132 0.000 1.054 72 L CA -0.420 54.313 54.840 -0.178 0.000 0.804 72 L CB 1.474 43.399 42.059 -0.224 0.000 1.200 72 L HN 0.404 nan 8.230 nan 0.000 0.436 73 L N 2.892 124.044 121.223 -0.118 0.000 2.334 73 L HA 0.480 4.820 4.340 0.000 0.000 0.273 73 L C 0.242 177.054 176.870 -0.096 0.000 1.013 73 L CA -0.818 53.962 54.840 -0.100 0.000 0.816 73 L CB 1.401 43.413 42.059 -0.077 0.000 1.278 73 L HN 0.685 nan 8.230 nan 0.000 0.431 74 N N 0.762 119.390 118.700 -0.119 0.000 2.741 74 N HA -0.208 4.533 4.740 0.000 0.000 0.251 74 N C 0.675 176.092 175.510 -0.155 0.000 1.112 74 N CA 1.062 54.034 53.050 -0.129 0.000 0.750 74 N CB -0.701 37.738 38.487 -0.080 0.000 1.119 74 N HN 0.850 nan 8.380 nan 0.000 0.561 75 A N -0.228 122.479 122.820 -0.188 0.000 2.178 75 A HA 0.011 4.331 4.320 0.000 0.000 0.211 75 A C 1.834 179.149 177.584 -0.449 0.000 1.157 75 A CA 0.709 52.639 52.037 -0.179 0.000 0.780 75 A CB 0.122 19.071 19.000 -0.085 0.000 0.828 75 A HN 0.422 nan 8.150 nan 0.000 0.476 76 Q N -0.422 118.954 119.800 -0.708 0.000 2.319 76 Q HA 0.070 4.410 4.340 0.000 0.000 0.202 76 Q C -0.137 175.301 176.000 -0.936 0.000 0.896 76 Q CA -0.304 54.598 55.803 -1.501 0.000 0.942 76 Q CB 0.289 28.333 28.738 -1.156 0.000 1.083 76 Q HN 0.578 nan 8.270 nan 0.000 0.510 77 E N 1.073 121.017 120.200 -0.425 0.000 2.820 77 E HA -0.004 4.346 4.350 0.000 0.000 0.251 77 E C 0.383 176.966 176.600 -0.029 0.000 0.944 77 E CA 1.276 57.571 56.400 -0.174 0.000 0.955 77 E CB -0.188 29.447 29.700 -0.107 0.000 0.904 77 E HN 0.390 nan 8.360 nan 0.000 0.513 78 G N 4.000 112.821 108.800 0.035 0.000 2.353 78 G HA2 -0.227 3.733 3.960 0.000 0.000 0.294 78 G HA3 -0.227 3.733 3.960 0.000 0.000 0.294 78 G C -0.992 174.104 174.900 0.326 0.000 1.077 78 G CA 0.005 45.183 45.100 0.131 0.000 1.098 78 G HN 0.316 nan 8.290 nan 0.000 0.511 79 W N 0.045 121.313 121.300 -0.053 0.000 2.656 79 W HA 0.610 5.270 4.660 0.000 0.000 0.327 79 W C 1.336 177.788 176.519 -0.111 0.000 1.041 79 W CA -0.731 56.566 57.345 -0.080 0.000 1.229 79 W CB 1.393 30.796 29.460 -0.096 0.000 1.397 79 W HN 0.472 nan 8.180 nan 0.000 0.479 80 S N 1.109 116.836 115.700 0.046 0.000 2.447 80 S HA -0.103 4.367 4.470 0.000 0.000 0.233 80 S C 1.826 176.373 174.600 -0.087 0.000 1.006 80 S CA 0.963 59.160 58.200 -0.005 0.000 0.957 80 S CB -0.284 62.912 63.200 -0.007 0.000 0.773 80 S HN 0.498 nan 8.310 nan 0.000 0.507 81 A N 1.432 124.073 122.820 -0.298 0.000 2.076 81 A HA -0.159 4.162 4.320 0.000 0.000 0.220 81 A C 2.234 179.723 177.584 -0.157 0.000 1.160 81 A CA 1.542 53.154 52.037 -0.708 0.000 0.653 81 A CB -0.895 17.186 19.000 -1.533 0.000 0.801 81 A HN 0.642 nan 8.150 nan 0.000 0.455 82 Q N -0.972 118.816 119.800 -0.019 0.000 2.181 82 Q HA -0.244 4.096 4.340 0.000 0.000 0.205 82 Q C 1.373 177.416 176.000 0.070 0.000 0.980 82 Q CA 2.072 57.900 55.803 0.041 0.000 0.862 82 Q CB 0.045 28.804 28.738 0.035 0.000 0.905 82 Q HN 0.805 nan 8.270 nan 0.000 0.429 83 E N -1.312 118.930 120.200 0.071 0.000 2.367 83 E HA 0.058 4.409 4.350 0.000 0.000 0.204 83 E C 1.164 177.852 176.600 0.147 0.000 0.840 83 E CA 0.184 56.642 56.400 0.098 0.000 1.051 83 E CB 0.320 30.064 29.700 0.074 0.000 1.051 83 E HN 0.071 nan 8.360 nan 0.000 0.509 84 K N -0.040 120.454 120.400 0.157 0.000 2.432 84 K HA 0.009 4.329 4.320 0.000 0.000 0.196 84 K C -0.409 176.503 176.600 0.520 0.000 1.038 84 K CA 0.406 56.855 56.287 0.270 0.000 0.986 84 K CB 0.217 32.864 32.500 0.245 0.000 0.782 84 K HN 0.092 nan 8.250 nan 0.000 0.485 85 W N 2.455 123.845 121.300 0.149 0.000 2.243 85 W HA 0.182 4.842 4.660 0.000 0.000 0.331 85 W C 0.007 176.600 176.519 0.125 0.000 0.895 85 W CA -0.897 56.542 57.345 0.156 0.000 1.580 85 W CB -0.106 29.469 29.460 0.191 0.000 1.568 85 W HN -0.100 nan 8.180 nan 0.000 0.372 86 T N -2.201 112.529 114.554 0.293 0.000 2.901 86 T HA 0.459 4.809 4.350 0.000 0.000 0.293 86 T C 0.855 175.645 174.700 0.149 0.000 1.084 86 T CA -0.806 61.409 62.100 0.191 0.000 1.008 86 T CB 1.529 70.491 68.868 0.157 0.000 1.170 86 T HN 0.074 nan 8.240 nan 0.000 0.509 87 L N 0.305 121.597 121.223 0.115 0.000 2.083 87 L HA -0.048 4.292 4.340 0.000 0.000 0.209 87 L C 2.905 179.835 176.870 0.100 0.000 1.083 87 L CA 1.647 56.546 54.840 0.099 0.000 0.752 87 L CB -0.391 41.719 42.059 0.085 0.000 0.899 87 L HN 0.881 nan 8.230 nan 0.000 0.433 88 E N 0.417 120.675 120.200 0.096 0.000 2.006 88 E HA -0.219 4.132 4.350 0.000 0.000 0.192 88 E C 2.313 178.973 176.600 0.099 0.000 0.993 88 E CA 1.029 57.481 56.400 0.087 0.000 0.808 88 E CB 0.071 29.816 29.700 0.075 0.000 0.764 88 E HN 0.333 nan 8.360 nan 0.000 0.449 89 R N 0.083 120.652 120.500 0.116 0.000 2.170 89 R HA -0.128 4.212 4.340 0.000 0.000 0.242 89 R C 2.433 178.831 176.300 0.164 0.000 1.145 89 R CA 0.976 57.154 56.100 0.131 0.000 0.984 89 R CB -0.171 30.224 30.300 0.158 0.000 0.869 89 R HN 0.268 nan 8.270 nan 0.000 0.455 90 L N 0.050 121.381 121.223 0.180 0.000 2.270 90 L HA -0.058 4.282 4.340 0.000 0.000 0.210 90 L C 2.414 179.416 176.870 0.220 0.000 1.104 90 L CA 0.880 55.856 54.840 0.227 0.000 0.804 90 L CB -0.129 41.994 42.059 0.106 0.000 0.937 90 L HN 0.086 nan 8.230 nan 0.000 0.450 91 K N 0.255 120.740 120.400 0.143 0.000 2.217 91 K HA -0.195 4.125 4.320 0.000 0.000 0.202 91 K C 2.202 178.858 176.600 0.093 0.000 1.051 91 K CA 0.863 57.222 56.287 0.120 0.000 0.952 91 K CB 0.222 32.778 32.500 0.094 0.000 0.736 91 K HN 0.040 nan 8.250 nan 0.000 0.453 92 R N 1.038 121.584 120.500 0.077 0.000 2.060 92 R HA -0.027 4.314 4.340 0.000 0.000 0.225 92 R C 1.919 178.204 176.300 -0.024 0.000 1.155 92 R CA 1.775 57.893 56.100 0.029 0.000 0.930 92 R CB -0.085 30.233 30.300 0.029 0.000 0.829 92 R HN -0.018 nan 8.270 nan 0.000 0.433 93 K N -1.004 119.357 120.400 -0.064 0.000 2.113 93 K HA -0.189 4.131 4.320 0.000 0.000 0.208 93 K C 0.989 177.256 176.600 -0.555 0.000 1.047 93 K CA 1.855 57.934 56.287 -0.345 0.000 0.928 93 K CB -0.036 32.159 32.500 -0.508 0.000 0.716 93 K HN 0.374 nan 8.250 nan 0.000 0.446 94 Y N -0.646 119.664 120.300 0.017 0.000 2.612 94 Y HA 0.248 4.799 4.550 0.001 0.000 0.250 94 Y C 1.539 177.456 175.900 0.029 0.000 1.175 94 Y CA -0.668 57.447 58.100 0.025 0.000 1.205 94 Y CB 0.197 38.725 38.460 0.114 0.000 1.201 94 Y HN -0.066 nan 8.280 nan 0.000 0.532 95 R N 1.481 122.040 120.500 0.099 0.000 2.224 95 R HA -0.278 4.063 4.340 0.000 0.000 0.251 95 R C 0.601 176.894 176.300 -0.011 0.000 1.123 95 R CA 2.397 58.523 56.100 0.044 0.000 0.944 95 R CB -0.199 30.102 30.300 0.000 0.000 0.910 95 R HN 0.362 nan 8.270 nan 0.000 0.440 96 N N 0.674 119.352 118.700 -0.037 0.000 2.295 96 N HA -0.002 4.739 4.740 0.000 0.000 0.221 96 N C -0.586 174.879 175.510 -0.075 0.000 1.129 96 N CA 0.166 53.168 53.050 -0.080 0.000 0.836 96 N CB 0.805 39.249 38.487 -0.070 0.000 1.040 96 N HN 0.227 nan 8.380 nan 0.000 0.494 97 Q N 0.957 120.719 119.800 -0.063 0.000 2.257 97 Q HA 0.299 4.639 4.340 0.000 0.000 0.255 97 Q C -0.156 175.661 176.000 -0.305 0.000 0.920 97 Q CA -0.069 55.611 55.803 -0.205 0.000 0.927 97 Q CB 1.500 30.063 28.738 -0.292 0.000 1.229 97 Q HN -0.010 nan 8.270 nan 0.000 0.433 98 K N 1.677 121.890 120.400 -0.312 0.000 2.202 98 K HA 0.428 4.749 4.320 0.000 0.000 0.264 98 K C -0.793 175.483 176.600 -0.541 0.000 1.010 98 K CA -0.015 56.124 56.287 -0.247 0.000 0.940 98 K CB 0.637 33.068 32.500 -0.114 0.000 0.983 98 K HN 0.411 nan 8.250 nan 0.000 0.475 99 F N 1.035 120.928 119.950 -0.094 0.000 2.574 99 F HA 0.238 4.766 4.527 0.000 0.000 0.313 99 F C 0.177 175.855 175.800 -0.203 0.000 1.130 99 F CA -0.929 56.980 58.000 -0.151 0.000 0.936 99 F CB 1.666 40.544 39.000 -0.203 0.000 1.219 99 F HN 0.301 nan 8.300 nan 0.000 0.445 100 K N 1.839 122.209 120.400 -0.050 0.000 2.485 100 K HA 0.329 4.650 4.320 0.000 0.000 0.277 100 K C -0.030 176.271 176.600 -0.499 0.000 0.990 100 K CA 0.283 56.414 56.287 -0.261 0.000 0.994 100 K CB 0.372 32.690 32.500 -0.303 0.000 0.906 100 K HN 0.933 nan 8.250 nan 0.000 0.488 101 C N 0.915 119.883 119.300 -0.553 0.000 3.573 101 C HA 0.635 5.095 4.460 0.000 0.000 0.319 101 C C 0.085 174.870 174.990 -0.343 0.000 2.699 101 C CA -0.188 58.496 59.018 -0.555 0.000 1.507 101 C CB -0.842 26.732 27.740 -0.277 0.000 2.945 101 C HN 0.977 nan 8.230 nan 0.000 0.438 102 G N 0.389 108.980 108.800 -0.347 0.000 2.356 102 G HA2 0.465 4.425 3.960 0.000 0.000 0.300 102 G HA3 0.465 4.425 3.960 0.000 0.000 0.300 102 G C -2.201 172.763 174.900 0.106 0.000 1.331 102 G CA -0.539 44.600 45.100 0.065 0.000 0.905 102 G HN 0.363 nan 8.290 nan 0.000 0.587 103 E N 0.254 120.535 120.200 0.135 0.000 2.304 103 E HA 0.367 4.717 4.350 0.000 0.000 0.277 103 E C -1.127 175.518 176.600 0.075 0.000 0.898 103 E CA -0.909 55.561 56.400 0.116 0.000 0.764 103 E CB 2.140 31.930 29.700 0.150 0.000 1.216 103 E HN 0.721 nan 8.360 nan 0.000 0.419 104 D N 1.351 121.785 120.400 0.057 0.000 2.384 104 D HA 0.010 4.650 4.640 0.000 0.000 0.244 104 D C 0.585 176.888 176.300 0.004 0.000 1.251 104 D CA -0.313 53.701 54.000 0.023 0.000 0.961 104 D CB 0.574 41.372 40.800 -0.003 0.000 1.116 104 D HN 0.216 nan 8.370 nan 0.000 0.484 105 N N -0.402 118.287 118.700 -0.018 0.000 2.571 105 N HA -0.077 4.663 4.740 0.000 0.000 0.189 105 N C -0.059 175.416 175.510 -0.058 0.000 1.154 105 N CA 0.397 53.432 53.050 -0.026 0.000 0.907 105 N CB -0.027 38.445 38.487 -0.025 0.000 0.977 105 N HN 0.423 nan 8.380 nan 0.000 0.449 106 D N -0.454 119.878 120.400 -0.113 0.000 2.342 106 D HA 0.149 4.790 4.640 0.000 0.000 0.221 106 D C 1.385 177.572 176.300 -0.189 0.000 1.101 106 D CA 0.078 53.941 54.000 -0.228 0.000 0.837 106 D CB 0.390 40.929 40.800 -0.435 0.000 0.938 106 D HN 0.286 nan 8.370 nan 0.000 0.508 107 G N 0.753 109.549 108.800 -0.006 0.000 2.377 107 G HA2 -0.328 3.633 3.960 0.000 0.000 0.250 107 G HA3 -0.328 3.633 3.960 0.000 0.000 0.250 107 G C 0.513 175.591 174.900 0.297 0.000 1.039 107 G CA 0.111 45.295 45.100 0.141 0.000 0.625 107 G HN 0.462 nan 8.290 nan 0.000 0.526 108 Y N 1.777 122.091 120.300 0.024 0.000 2.457 108 Y HA 0.372 4.922 4.550 0.000 0.000 0.341 108 Y C 1.612 177.525 175.900 0.022 0.000 1.240 108 Y CA -0.365 57.747 58.100 0.020 0.000 1.437 108 Y CB 0.487 38.953 38.460 0.010 0.000 1.328 108 Y HN 0.210 nan 8.280 nan 0.000 0.588 109 S N 0.675 116.475 115.700 0.166 0.000 2.641 109 S HA 0.240 4.710 4.470 0.000 0.000 0.251 109 S C -0.511 174.121 174.600 0.053 0.000 1.332 109 S CA -0.525 57.722 58.200 0.078 0.000 0.968 109 S CB 0.717 63.928 63.200 0.018 0.000 0.987 109 S HN 0.367 nan 8.310 nan 0.000 0.587 110 V N 1.719 121.628 119.914 -0.007 0.000 2.577 110 V HA 0.400 4.520 4.120 0.000 0.000 0.294 110 V C -0.755 175.304 176.094 -0.058 0.000 1.052 110 V CA -0.607 61.683 62.300 -0.017 0.000 0.891 110 V CB 1.546 33.360 31.823 -0.015 0.000 1.017 110 V HN 0.741 nan 8.190 nan 0.000 0.436 111 K N 5.548 125.931 120.400 -0.029 0.000 2.443 111 K HA 0.963 5.284 4.320 0.000 0.000 0.251 111 K C -0.853 175.759 176.600 0.019 0.000 0.972 111 K CA -0.891 55.379 56.287 -0.027 0.000 0.833 111 K CB 2.818 35.295 32.500 -0.037 0.000 1.317 111 K HN 0.755 nan 8.250 nan 0.000 0.441 112 M N -1.156 118.477 119.600 0.055 0.000 2.471 112 M HA 0.438 4.918 4.480 0.000 0.000 0.284 112 M C -1.494 174.883 176.300 0.129 0.000 1.203 112 M CA -1.062 54.310 55.300 0.121 0.000 0.915 112 M CB 1.833 34.542 32.600 0.182 0.000 1.734 112 M HN 0.215 nan 8.290 nan 0.000 0.485 113 K N 1.603 122.036 120.400 0.056 0.000 2.550 113 K HA -0.021 4.299 4.320 0.000 0.000 0.280 113 K C 0.686 177.335 176.600 0.082 0.000 0.987 113 K CA 0.048 56.306 56.287 -0.047 0.000 1.048 113 K CB 0.480 32.772 32.500 -0.347 0.000 0.879 113 K HN 0.798 nan 8.250 nan 0.000 0.491 114 M N 4.426 124.142 119.600 0.194 0.000 2.202 114 M HA -0.235 4.245 4.480 0.000 0.000 0.262 114 M C 1.813 178.218 176.300 0.176 0.000 1.063 114 M CA 1.820 57.276 55.300 0.260 0.000 1.097 114 M CB -0.240 32.545 32.600 0.310 0.000 1.382 114 M HN 0.593 nan 8.290 nan 0.000 0.413 115 K N -1.645 118.779 120.400 0.041 0.000 2.097 115 K HA -0.202 4.118 4.320 0.000 0.000 0.206 115 K C 1.498 178.187 176.600 0.149 0.000 1.049 115 K CA 1.709 58.012 56.287 0.027 0.000 0.933 115 K CB -0.889 31.553 32.500 -0.096 0.000 0.717 115 K HN 0.316 nan 8.250 nan 0.000 0.442 116 Y N 0.031 120.401 120.300 0.117 0.000 2.243 116 Y HA -0.089 4.461 4.550 0.000 0.000 0.293 116 Y C 2.421 178.383 175.900 0.103 0.000 1.124 116 Y CA -0.081 58.072 58.100 0.089 0.000 1.159 116 Y CB -1.129 37.374 38.460 0.072 0.000 1.008 116 Y HN 0.090 nan 8.280 nan 0.000 0.527 117 Y N 0.658 121.096 120.300 0.230 0.000 2.128 117 Y HA -0.247 4.303 4.550 0.000 0.000 0.284 117 Y C 2.186 178.206 175.900 0.200 0.000 1.154 117 Y CA 1.567 59.776 58.100 0.181 0.000 1.149 117 Y CB -0.700 37.827 38.460 0.111 0.000 0.976 117 Y HN 0.037 nan 8.280 nan 0.000 0.505 118 I N 0.252 120.920 120.570 0.164 0.000 2.335 118 I HA -0.301 3.869 4.170 0.000 0.000 0.251 118 I C 2.159 178.281 176.117 0.009 0.000 1.129 118 I CA 1.694 63.042 61.300 0.081 0.000 1.402 118 I CB -0.423 37.651 38.000 0.123 0.000 1.069 118 I HN 0.321 nan 8.210 nan 0.000 0.424 119 E N -0.049 120.183 120.200 0.053 0.000 2.107 119 E HA -0.238 4.113 4.350 0.000 0.000 0.191 119 E C 2.063 178.645 176.600 -0.030 0.000 0.982 119 E CA 1.187 57.604 56.400 0.029 0.000 0.809 119 E CB -0.271 29.476 29.700 0.078 0.000 0.756 119 E HN 0.551 nan 8.360 nan 0.000 0.459 120 Y N 1.649 121.840 120.300 -0.182 0.000 2.145 120 Y HA -0.204 4.346 4.550 0.000 0.000 0.286 120 Y C 2.235 177.972 175.900 -0.271 0.000 1.145 120 Y CA 1.616 59.565 58.100 -0.251 0.000 1.148 120 Y CB -0.205 38.051 38.460 -0.341 0.000 0.981 120 Y HN -0.098 nan 8.280 nan 0.000 0.507 121 M N -0.035 119.319 119.600 -0.410 0.000 2.149 121 M HA -0.258 4.222 4.480 0.000 0.000 0.261 121 M C 1.874 178.014 176.300 -0.267 0.000 1.064 121 M CA 2.118 57.194 55.300 -0.373 0.000 1.102 121 M CB -0.474 32.014 32.600 -0.186 0.000 1.369 121 M HN 0.399 nan 8.290 nan 0.000 0.408 122 E N -0.215 119.873 120.200 -0.185 0.000 2.158 122 E HA -0.108 4.243 4.350 0.000 0.000 0.191 122 E C 2.143 178.652 176.600 -0.152 0.000 0.982 122 E CA 1.504 57.832 56.400 -0.120 0.000 0.823 122 E CB 0.118 29.782 29.700 -0.061 0.000 0.766 122 E HN 0.544 nan 8.360 nan 0.000 0.468 123 S N -0.120 115.451 115.700 -0.215 0.000 2.438 123 S HA -0.034 4.436 4.470 0.000 0.000 0.220 123 S C 1.356 175.760 174.600 -0.327 0.000 1.045 123 S CA 0.190 58.258 58.200 -0.220 0.000 0.940 123 S CB -0.385 62.713 63.200 -0.170 0.000 0.863 123 S HN 0.091 nan 8.310 nan 0.000 0.539 124 T N 1.830 116.099 114.554 -0.475 0.000 2.809 124 T HA -0.086 4.264 4.350 0.000 0.000 0.283 124 T C 0.508 174.942 174.700 -0.443 0.000 1.031 124 T CA 0.700 62.478 62.100 -0.536 0.000 1.135 124 T CB 0.029 68.268 68.868 -1.049 0.000 1.070 124 T HN 0.525 nan 8.240 nan 0.000 0.488 125 R N 1.861 122.141 120.500 -0.368 0.000 2.572 125 R HA 0.154 4.495 4.340 0.000 0.000 0.370 125 R C -0.220 176.027 176.300 -0.088 0.000 1.005 125 R CA -0.559 55.255 56.100 -0.477 0.000 1.146 125 R CB 0.542 30.490 30.300 -0.586 0.000 1.390 125 R HN 0.642 nan 8.270 nan 0.000 0.553 126 D N 1.515 121.931 120.400 0.026 0.000 2.478 126 D HA -0.085 4.555 4.640 0.000 0.000 0.234 126 D C 0.539 176.979 176.300 0.232 0.000 1.154 126 D CA 0.674 54.823 54.000 0.247 0.000 0.874 126 D CB 0.860 41.945 40.800 0.474 0.000 1.198 126 D HN 0.024 nan 8.370 nan 0.000 0.455 127 D N 0.144 120.688 120.400 0.239 0.000 2.084 127 D HA -0.125 4.516 4.640 0.000 0.000 0.194 127 D C 0.728 177.158 176.300 0.216 0.000 0.990 127 D CA 1.232 55.389 54.000 0.263 0.000 0.826 127 D CB 0.111 41.039 40.800 0.214 0.000 0.971 127 D HN 0.150 nan 8.370 nan 0.000 0.453 128 S N 0.798 116.596 115.700 0.164 0.000 2.406 128 S HA 0.367 4.837 4.470 0.000 0.000 0.224 128 S C -2.699 172.046 174.600 0.242 0.000 1.426 128 S CA -1.605 56.671 58.200 0.126 0.000 1.179 128 S CB 0.790 64.016 63.200 0.043 0.000 1.042 128 S HN -0.233 nan 8.310 nan 0.000 0.479 129 P HA 0.073 nan 4.420 nan 0.000 0.267 129 P C -0.519 177.085 177.300 0.505 0.000 1.200 129 P CA -0.150 63.227 63.100 0.462 0.000 0.772 129 P CB 0.416 32.313 31.700 0.328 0.000 0.855 130 L N 3.244 124.797 121.223 0.550 0.000 2.426 130 L HA 0.229 4.570 4.340 0.000 0.000 0.271 130 L C 0.326 177.473 176.870 0.461 0.000 1.169 130 L CA -0.071 54.975 54.840 0.342 0.000 0.836 130 L CB -0.196 41.947 42.059 0.141 0.000 1.112 130 L HN 0.484 nan 8.230 nan 0.000 0.465 131 Y N 0.835 121.307 120.300 0.286 0.000 2.633 131 Y HA 0.702 5.252 4.550 0.000 0.000 0.339 131 Y C -0.518 175.379 175.900 -0.006 0.000 1.045 131 Y CA -1.585 56.642 58.100 0.212 0.000 1.098 131 Y CB 0.770 39.318 38.460 0.145 0.000 1.296 131 Y HN 0.229 nan 8.280 nan 0.000 0.494 132 I N 3.208 123.703 120.570 -0.125 0.000 2.352 132 I HA 0.184 4.354 4.170 0.000 0.000 0.290 132 I C -0.941 175.172 176.117 -0.007 0.000 1.036 132 I CA -0.327 60.783 61.300 -0.316 0.000 1.336 132 I CB 0.167 37.847 38.000 -0.534 0.000 1.407 132 I HN 0.656 nan 8.210 nan 0.000 0.497 133 F N 2.680 122.610 119.950 -0.034 0.000 2.564 133 F HA 0.483 5.010 4.527 0.001 0.000 0.329 133 F C -0.351 175.611 175.800 0.270 0.000 1.458 133 F CA -1.258 56.806 58.000 0.107 0.000 1.117 133 F CB -0.336 38.686 39.000 0.038 0.000 1.383 133 F HN 0.283 nan 8.300 nan 0.000 0.571 134 D N 1.092 121.602 120.400 0.184 0.000 2.308 134 D HA 0.356 4.996 4.640 0.000 0.000 0.251 134 D C 0.908 177.402 176.300 0.324 0.000 1.127 134 D CA 0.274 54.402 54.000 0.214 0.000 0.876 134 D CB 1.361 42.316 40.800 0.259 0.000 1.176 134 D HN 0.389 nan 8.370 nan 0.000 0.446 135 S N 0.414 116.229 115.700 0.190 0.000 2.733 135 S HA 0.034 4.504 4.470 0.000 0.000 0.247 135 S C 0.901 175.428 174.600 -0.121 0.000 1.043 135 S CA -0.025 58.109 58.200 -0.109 0.000 1.066 135 S CB 0.055 62.828 63.200 -0.712 0.000 1.045 135 S HN 0.314 nan 8.310 nan 0.000 0.586 136 S N 0.889 116.598 115.700 0.014 0.000 2.572 136 S HA 0.180 4.651 4.470 0.000 0.000 0.228 136 S C 1.269 175.844 174.600 -0.043 0.000 0.963 136 S CA -0.343 57.813 58.200 -0.072 0.000 0.939 136 S CB -1.080 62.096 63.200 -0.039 0.000 0.804 136 S HN 0.676 nan 8.310 nan 0.000 0.480 137 Y N 0.906 121.169 120.300 -0.062 0.000 2.509 137 Y HA 0.364 4.914 4.550 0.000 0.000 0.293 137 Y C 1.913 177.796 175.900 -0.029 0.000 1.133 137 Y CA 0.214 58.280 58.100 -0.057 0.000 1.283 137 Y CB -1.158 37.271 38.460 -0.051 0.000 1.001 137 Y HN 0.215 nan 8.280 nan 0.000 0.555 138 G N 0.208 108.570 108.800 -0.729 0.000 2.572 138 G HA2 -0.088 3.872 3.960 0.000 0.000 0.216 138 G HA3 -0.088 3.872 3.960 0.000 0.000 0.216 138 G C 0.778 175.560 174.900 -0.197 0.000 1.133 138 G CA 0.485 45.293 45.100 -0.487 0.000 0.791 138 G HN 0.418 nan 8.290 nan 0.000 0.538 139 E N -0.779 119.335 120.200 -0.143 0.000 2.499 139 E HA 0.200 4.550 4.350 0.000 0.000 0.199 139 E C -0.160 176.441 176.600 0.002 0.000 1.016 139 E CA -0.339 56.022 56.400 -0.066 0.000 0.933 139 E CB 0.252 29.904 29.700 -0.080 0.000 1.050 139 E HN 0.643 nan 8.360 nan 0.000 0.462 140 H N 1.017 120.036 119.070 -0.085 0.000 2.595 140 H HA 0.165 4.721 4.556 0.000 0.000 0.313 140 H C -1.631 173.672 175.328 -0.042 0.000 1.023 140 H CA -2.549 53.458 56.048 -0.068 0.000 1.218 140 H CB 1.439 31.150 29.762 -0.085 0.000 1.403 140 H HN -0.131 nan 8.280 nan 0.000 0.477 141 P HA -0.299 nan 4.420 nan 0.000 0.220 141 P C 0.936 178.327 177.300 0.151 0.000 1.155 141 P CA 1.461 64.651 63.100 0.151 0.000 0.880 141 P CB 0.443 32.191 31.700 0.080 0.000 0.790 142 K N -0.492 120.045 120.400 0.228 0.000 2.137 142 K HA 0.026 4.346 4.320 0.000 0.000 0.202 142 K C 2.370 178.948 176.600 -0.037 0.000 1.052 142 K CA 0.780 57.075 56.287 0.014 0.000 0.961 142 K CB -0.166 32.312 32.500 -0.036 0.000 0.741 142 K HN 0.221 nan 8.250 nan 0.000 0.452 143 R N 0.496 120.893 120.500 -0.172 0.000 2.210 143 R HA 0.106 4.446 4.340 0.000 0.000 0.203 143 R C 2.074 178.451 176.300 0.128 0.000 1.010 143 R CA 0.181 56.267 56.100 -0.022 0.000 1.008 143 R CB 0.018 30.175 30.300 -0.238 0.000 0.923 143 R HN 0.116 nan 8.270 nan 0.000 0.469 144 R N 0.919 121.472 120.500 0.087 0.000 2.185 144 R HA -0.153 4.187 4.340 0.000 0.000 0.247 144 R C 1.741 178.121 176.300 0.133 0.000 1.159 144 R CA 0.941 57.087 56.100 0.077 0.000 0.988 144 R CB -0.225 30.099 30.300 0.040 0.000 0.871 144 R HN 0.035 nan 8.270 nan 0.000 0.458 145 K N 1.095 121.596 120.400 0.168 0.000 2.160 145 K HA -0.147 4.173 4.320 0.000 0.000 0.206 145 K C 2.057 178.821 176.600 0.273 0.000 1.047 145 K CA 1.167 57.575 56.287 0.203 0.000 0.930 145 K CB -0.320 32.313 32.500 0.221 0.000 0.720 145 K HN 0.301 nan 8.250 nan 0.000 0.450 146 L N 0.578 121.983 121.223 0.304 0.000 2.079 146 L HA -0.197 4.143 4.340 0.000 0.000 0.210 146 L C 2.330 179.497 176.870 0.494 0.000 1.081 146 L CA 0.876 55.922 54.840 0.345 0.000 0.752 146 L CB -0.471 41.606 42.059 0.030 0.000 0.896 146 L HN 0.138 nan 8.230 nan 0.000 0.433 147 L N -0.396 121.051 121.223 0.373 0.000 2.189 147 L HA -0.237 4.103 4.340 0.000 0.000 0.214 147 L C 2.321 179.135 176.870 -0.093 0.000 1.097 147 L CA 1.224 56.143 54.840 0.132 0.000 0.764 147 L CB -0.528 41.542 42.059 0.019 0.000 0.900 147 L HN 0.361 nan 8.230 nan 0.000 0.436 148 E N -0.291 119.927 120.200 0.029 0.000 2.347 148 E HA -0.151 4.200 4.350 0.000 0.000 0.196 148 E C 1.005 177.571 176.600 -0.057 0.000 1.008 148 E CA 0.651 57.032 56.400 -0.032 0.000 0.852 148 E CB -0.012 29.705 29.700 0.027 0.000 0.783 148 E HN 0.567 nan 8.360 nan 0.000 0.505 149 D N -0.106 120.312 120.400 0.029 0.000 2.349 149 D HA -0.007 4.634 4.640 0.000 0.000 0.215 149 D C 0.158 176.257 176.300 -0.336 0.000 1.016 149 D CA 0.551 54.492 54.000 -0.098 0.000 0.870 149 D CB 0.237 41.001 40.800 -0.060 0.000 0.917 149 D HN 0.251 nan 8.370 nan 0.000 0.524 150 Y N -0.236 119.692 120.300 -0.619 0.000 2.670 150 Y HA 0.486 5.036 4.550 0.000 0.000 0.334 150 Y C -1.552 173.827 175.900 -0.867 0.000 1.185 150 Y CA -1.696 55.571 58.100 -1.389 0.000 1.053 150 Y CB 1.010 38.456 38.460 -1.691 0.000 1.298 150 Y HN -0.273 nan 8.280 nan 0.000 0.459 151 K N 0.896 120.710 120.400 -0.977 0.000 2.501 151 K HA 0.691 5.011 4.320 0.000 0.000 0.252 151 K C -1.810 174.797 176.600 0.011 0.000 0.934 151 K CA -1.072 54.978 56.287 -0.393 0.000 0.797 151 K CB 2.485 34.864 32.500 -0.203 0.000 1.270 151 K HN 0.585 nan 8.250 nan 0.000 0.431 152 V N 3.677 123.636 119.914 0.075 0.000 2.584 152 V HA 0.020 4.140 4.120 0.000 0.000 0.303 152 V C -1.893 174.168 176.094 -0.054 0.000 1.035 152 V CA -0.604 61.763 62.300 0.110 0.000 1.172 152 V CB -0.186 31.768 31.823 0.218 0.000 0.896 152 V HN 0.760 nan 8.190 nan 0.000 0.486 153 P HA 0.051 nan 4.420 nan 0.000 0.268 153 P C 0.822 177.872 177.300 -0.418 0.000 1.208 153 P CA -0.295 62.675 63.100 -0.216 0.000 0.777 153 P CB 0.397 32.000 31.700 -0.162 0.000 0.875 154 K N 1.626 121.682 120.400 -0.573 0.000 2.160 154 K HA -0.190 4.130 4.320 0.000 0.000 0.206 154 K C 1.287 177.400 176.600 -0.812 0.000 1.047 154 K CA 1.912 57.803 56.287 -0.660 0.000 0.930 154 K CB -0.855 31.199 32.500 -0.742 0.000 0.720 154 K HN 0.305 nan 8.250 nan 0.000 0.450 155 F N 0.584 119.980 119.950 -0.923 0.000 2.365 155 F HA 0.019 4.546 4.527 0.000 0.000 0.300 155 F C 0.840 175.832 175.800 -1.347 0.000 1.090 155 F CA 0.500 57.688 58.000 -1.353 0.000 1.408 155 F CB -0.117 37.452 39.000 -2.385 0.000 1.060 155 F HN -0.067 nan 8.300 nan 0.000 0.534 156 F N -1.075 118.624 119.950 -0.418 0.000 2.841 156 F HA 0.219 4.746 4.527 0.000 0.000 0.358 156 F C 1.339 176.949 175.800 -0.316 0.000 1.261 156 F CA -0.407 57.250 58.000 -0.571 0.000 1.233 156 F CB -0.788 37.766 39.000 -0.743 0.000 1.008 156 F HN -0.190 nan 8.300 nan 0.000 0.507 157 T N -4.661 109.810 114.554 -0.138 0.000 3.129 157 T HA -0.061 4.290 4.350 0.000 0.000 0.251 157 T C 1.446 176.150 174.700 0.006 0.000 1.117 157 T CA 0.401 62.477 62.100 -0.041 0.000 1.034 157 T CB 0.040 68.859 68.868 -0.082 0.000 0.968 157 T HN 0.128 nan 8.240 nan 0.000 0.526 158 D N 2.066 122.465 120.400 -0.002 0.000 2.120 158 D HA -0.153 4.488 4.640 0.000 0.000 0.191 158 D C 0.526 176.903 176.300 0.129 0.000 0.994 158 D CA 1.619 55.661 54.000 0.070 0.000 0.838 158 D CB -0.738 40.120 40.800 0.095 0.000 0.976 158 D HN 0.479 nan 8.370 nan 0.000 0.447 159 D N -1.097 119.427 120.400 0.207 0.000 3.142 159 D HA -0.192 4.449 4.640 0.000 0.000 0.221 159 D C 1.018 177.428 176.300 0.184 0.000 1.193 159 D CA 0.075 54.221 54.000 0.242 0.000 0.900 159 D CB -0.763 40.129 40.800 0.152 0.000 0.886 159 D HN 0.199 nan 8.370 nan 0.000 0.399 160 L N 1.367 122.773 121.223 0.305 0.000 2.313 160 L HA 0.008 4.348 4.340 0.000 0.000 0.214 160 L C 2.112 179.307 176.870 0.540 0.000 1.119 160 L CA 0.401 55.500 54.840 0.432 0.000 0.809 160 L CB -0.195 42.156 42.059 0.487 0.000 0.933 160 L HN 0.404 nan 8.230 nan 0.000 0.449 161 F N 0.792 120.893 119.950 0.251 0.000 2.699 161 F HA -0.178 4.350 4.527 0.001 0.000 0.298 161 F C 2.587 178.286 175.800 -0.168 0.000 1.154 161 F CA 0.413 58.331 58.000 -0.137 0.000 1.457 161 F CB 0.006 38.832 39.000 -0.290 0.000 1.106 161 F HN 0.286 nan 8.300 nan 0.000 0.585 162 Q N -0.177 119.617 119.800 -0.009 0.000 2.291 162 Q HA -0.228 4.112 4.340 0.000 0.000 0.205 162 Q C 0.632 176.556 176.000 -0.126 0.000 0.970 162 Q CA 1.500 57.183 55.803 -0.199 0.000 0.876 162 Q CB -0.628 27.902 28.738 -0.346 0.000 0.935 162 Q HN 0.459 nan 8.270 nan 0.000 0.455 163 Y N 0.124 120.592 120.300 0.279 0.000 2.471 163 Y HA 0.350 4.901 4.550 0.000 0.000 0.321 163 Y C 1.480 177.604 175.900 0.374 0.000 1.195 163 Y CA 0.260 58.556 58.100 0.326 0.000 1.272 163 Y CB 0.106 38.809 38.460 0.405 0.000 1.097 163 Y HN 0.318 nan 8.280 nan 0.000 0.507 164 A N -0.611 122.393 122.820 0.306 0.000 2.431 164 A HA 0.572 4.892 4.320 0.000 0.000 0.239 164 A C 1.207 178.864 177.584 0.121 0.000 1.230 164 A CA 0.334 52.498 52.037 0.211 0.000 0.928 164 A CB -0.229 18.760 19.000 -0.018 0.000 1.006 164 A HN 0.413 nan 8.150 nan 0.000 0.520 165 G N 0.051 108.908 108.800 0.094 0.000 2.879 165 G HA2 -0.070 3.890 3.960 0.000 0.000 0.686 165 G HA3 -0.070 3.890 3.960 0.000 0.000 0.686 165 G C 0.105 175.010 174.900 0.009 0.000 1.115 165 G CA 0.226 45.359 45.100 0.055 0.000 0.770 165 G HN 0.327 nan 8.290 nan 0.000 0.601 166 E N 0.978 121.182 120.200 0.007 0.000 2.171 166 E HA -0.141 4.209 4.350 0.000 0.000 0.197 166 E C 2.226 178.830 176.600 0.007 0.000 0.997 166 E CA 2.430 58.837 56.400 0.013 0.000 0.810 166 E CB -0.034 29.678 29.700 0.019 0.000 0.738 166 E HN 0.690 nan 8.360 nan 0.000 0.467 167 K N -0.477 119.923 120.400 0.001 0.000 1.992 167 K HA 0.065 4.385 4.320 0.000 0.000 0.210 167 K C 2.291 178.880 176.600 -0.019 0.000 1.036 167 K CA 1.009 57.291 56.287 -0.009 0.000 0.946 167 K CB -0.167 32.331 32.500 -0.004 0.000 0.742 167 K HN -0.026 nan 8.250 nan 0.000 0.442 168 R N 1.240 121.735 120.500 -0.008 0.000 2.211 168 R HA -0.099 4.242 4.340 0.000 0.000 0.240 168 R C 1.068 177.326 176.300 -0.069 0.000 1.144 168 R CA 0.490 56.580 56.100 -0.017 0.000 0.992 168 R CB -0.308 30.004 30.300 0.021 0.000 0.869 168 R HN 0.152 nan 8.270 nan 0.000 0.462 169 R N 2.296 122.741 120.500 -0.091 0.000 2.570 169 R HA 0.044 4.384 4.340 0.000 0.000 0.277 169 R C -2.280 173.899 176.300 -0.202 0.000 1.039 169 R CA -1.281 54.700 56.100 -0.197 0.000 1.065 169 R CB 0.351 30.556 30.300 -0.159 0.000 0.964 169 R HN -0.164 nan 8.270 nan 0.000 0.428 170 P HA 0.142 nan 4.420 nan 0.000 0.272 170 P C -2.497 174.742 177.300 -0.102 0.000 1.230 170 P CA -1.073 61.880 63.100 -0.246 0.000 0.788 170 P CB 0.143 31.602 31.700 -0.402 0.000 0.949 171 P HA -0.009 nan 4.420 nan 0.000 0.265 171 P C -0.491 176.679 177.300 -0.217 0.000 1.193 171 P CA 0.559 63.549 63.100 -0.184 0.000 0.765 171 P CB -0.045 31.585 31.700 -0.117 0.000 0.823 172 Y N 1.644 121.622 120.300 -0.537 0.000 2.590 172 Y HA 0.353 4.903 4.550 0.001 0.000 0.263 172 Y C 0.094 175.735 175.900 -0.432 0.000 1.069 172 Y CA -0.572 57.319 58.100 -0.349 0.000 1.242 172 Y CB 0.321 38.738 38.460 -0.071 0.000 1.357 172 Y HN 0.157 nan 8.280 nan 0.000 0.556 173 R N -0.077 119.693 120.500 -1.216 0.000 2.628 173 R HA 0.493 4.833 4.340 0.000 0.000 0.288 173 R C -1.679 174.280 176.300 -0.568 0.000 0.980 173 R CA -0.707 55.032 56.100 -0.603 0.000 0.891 173 R CB 1.627 31.690 30.300 -0.395 0.000 1.188 173 R HN 0.182 nan 8.270 nan 0.000 0.450 174 W N 3.416 124.752 121.300 0.060 0.000 2.839 174 W HA 0.327 4.988 4.660 0.000 0.000 0.334 174 W C -1.271 175.232 176.519 -0.028 0.000 1.064 174 W CA -1.273 56.126 57.345 0.090 0.000 1.236 174 W CB 2.072 31.569 29.460 0.061 0.000 1.405 174 W HN 0.508 nan 8.180 nan 0.000 0.478 175 F N 4.041 123.915 119.950 -0.126 0.000 2.371 175 F HA 0.508 5.035 4.527 0.000 0.000 0.363 175 F C -0.582 175.072 175.800 -0.244 0.000 1.122 175 F CA -0.360 57.383 58.000 -0.428 0.000 1.129 175 F CB 0.499 38.934 39.000 -0.942 0.000 1.173 175 F HN -0.077 nan 8.300 nan 0.000 0.489 176 V N 8.114 127.630 119.914 -0.664 0.000 2.483 176 V HA 0.471 4.591 4.120 0.000 0.000 0.295 176 V C -0.213 175.474 176.094 -0.679 0.000 1.035 176 V CA -0.754 61.275 62.300 -0.451 0.000 0.896 176 V CB 1.629 33.333 31.823 -0.197 0.000 0.986 176 V HN 0.883 nan 8.190 nan 0.000 0.447 177 M N 3.973 123.316 119.600 -0.429 0.000 2.277 177 M HA 0.760 5.241 4.480 0.000 0.000 0.282 177 M C -0.638 175.636 176.300 -0.045 0.000 1.074 177 M CA -0.088 55.016 55.300 -0.328 0.000 0.954 177 M CB 2.039 34.389 32.600 -0.416 0.000 1.672 177 M HN 0.855 nan 8.290 nan 0.000 0.471 178 G N 4.155 112.981 108.800 0.042 0.000 2.698 178 G HA2 0.735 4.696 3.960 0.000 0.000 0.293 178 G HA3 0.735 4.696 3.960 0.000 0.000 0.293 178 G C -3.633 171.349 174.900 0.136 0.000 1.437 178 G CA -0.901 44.319 45.100 0.201 0.000 0.852 178 G HN 0.427 nan 8.290 nan 0.000 0.499 179 P HA 0.407 nan 4.420 nan 0.000 0.279 179 P C -2.692 174.638 177.300 0.050 0.000 1.276 179 P CA -1.672 61.477 63.100 0.083 0.000 0.801 179 P CB 1.436 33.164 31.700 0.047 0.000 1.127 180 P HA 0.012 nan 4.420 nan 0.000 0.269 180 P C 0.046 177.360 177.300 0.022 0.000 1.217 180 P CA 0.326 63.439 63.100 0.021 0.000 0.783 180 P CB 0.096 31.818 31.700 0.036 0.000 0.898 181 R N -1.679 118.803 120.500 -0.030 0.000 3.641 181 R HA -0.119 4.222 4.340 0.000 0.000 0.286 181 R C 0.204 176.482 176.300 -0.038 0.000 1.153 181 R CA 0.852 56.902 56.100 -0.084 0.000 0.775 181 R CB -2.490 27.808 30.300 -0.004 0.000 1.215 181 R HN 0.779 nan 8.270 nan 0.000 0.474 182 S N -1.134 114.546 115.700 -0.035 0.000 2.648 182 S HA 0.944 5.414 4.470 0.000 0.000 0.305 182 S C 0.315 174.794 174.600 -0.203 0.000 1.094 182 S CA -0.103 58.089 58.200 -0.014 0.000 0.983 182 S CB 3.149 66.429 63.200 0.133 0.000 1.101 182 S HN 0.552 nan 8.310 nan 0.000 0.514 183 G N 0.286 108.924 108.800 -0.271 0.000 2.316 183 G HA2 0.450 4.411 3.960 0.000 0.000 0.296 183 G HA3 0.450 4.411 3.960 0.000 0.000 0.296 183 G C -0.851 173.859 174.900 -0.316 0.000 1.399 183 G CA -0.208 44.627 45.100 -0.441 0.000 0.833 183 G HN 1.307 nan 8.290 nan 0.000 0.565 184 T N -0.963 113.372 114.554 -0.365 0.000 2.799 184 T HA 0.674 5.024 4.350 0.000 0.000 0.286 184 T C 1.049 175.599 174.700 -0.249 0.000 0.973 184 T CA 0.488 62.422 62.100 -0.277 0.000 1.035 184 T CB 1.333 70.006 68.868 -0.325 0.000 0.932 184 T HN 1.636 nan 8.240 nan 0.000 0.469 185 G N 2.283 110.954 108.800 -0.214 0.000 2.716 185 G HA2 0.376 4.337 3.960 0.000 0.000 0.251 185 G HA3 0.376 4.337 3.960 0.000 0.000 0.251 185 G C -0.057 174.742 174.900 -0.168 0.000 1.224 185 G CA -0.937 44.066 45.100 -0.162 0.000 0.891 185 G HN 1.006 nan 8.290 nan 0.000 0.561 186 I N 1.921 122.376 120.570 -0.191 0.000 2.618 186 I HA 0.242 4.412 4.170 0.000 0.000 0.284 186 I C 0.393 176.615 176.117 0.174 0.000 1.146 186 I CA -0.019 61.202 61.300 -0.132 0.000 1.425 186 I CB 0.113 37.941 38.000 -0.287 0.000 1.383 186 I HN 0.816 nan 8.210 nan 0.000 0.562 187 H N 6.497 125.516 119.070 -0.085 0.000 2.902 187 H HA 0.486 5.042 4.556 0.001 0.000 0.297 187 H C -1.746 173.410 175.328 -0.288 0.000 1.406 187 H CA -1.098 54.915 56.048 -0.059 0.000 1.134 187 H CB 0.916 30.581 29.762 -0.163 0.000 1.833 187 H HN 0.425 nan 8.280 nan 0.000 0.527 188 I N 1.724 122.002 120.570 -0.488 0.000 2.465 188 I HA 0.125 4.295 4.170 0.000 0.000 0.291 188 I C -0.369 175.582 176.117 -0.276 0.000 1.014 188 I CA -0.803 60.191 61.300 -0.509 0.000 1.093 188 I CB 1.794 39.370 38.000 -0.706 0.000 1.267 188 I HN 0.418 nan 8.210 nan 0.000 0.431 189 D N 7.911 128.230 120.400 -0.136 0.000 2.548 189 D HA 0.036 4.676 4.640 0.000 0.000 0.231 189 D C -2.052 174.247 176.300 -0.002 0.000 1.142 189 D CA -0.239 53.745 54.000 -0.027 0.000 0.866 189 D CB 0.350 41.155 40.800 0.008 0.000 1.190 189 D HN 0.260 nan 8.370 nan 0.000 0.469 190 P HA 0.063 nan 4.420 nan 0.000 0.271 190 P C 0.524 177.880 177.300 0.093 0.000 1.218 190 P CA -0.324 62.811 63.100 0.058 0.000 0.780 190 P CB 0.820 32.566 31.700 0.077 0.000 0.901 191 L N 0.676 121.949 121.223 0.084 0.000 4.001 191 L HA -0.284 4.056 4.340 0.000 0.000 0.413 191 L C 1.229 178.192 176.870 0.154 0.000 1.185 191 L CA 0.658 55.575 54.840 0.129 0.000 0.963 191 L CB -2.585 39.599 42.059 0.208 0.000 1.976 191 L HN 0.858 nan 8.230 nan 0.000 0.939 192 G N -0.519 108.347 108.800 0.109 0.000 2.203 192 G HA2 -0.346 3.614 3.960 0.000 0.000 0.263 192 G HA3 -0.346 3.614 3.960 0.000 0.000 0.263 192 G C 0.482 175.476 174.900 0.157 0.000 1.012 192 G CA 1.011 46.187 45.100 0.128 0.000 0.749 192 G HN 0.854 nan 8.290 nan 0.000 0.512 193 T N -2.139 112.499 114.554 0.139 0.000 2.816 193 T HA 0.710 5.060 4.350 0.000 0.000 0.282 193 T C 0.670 175.342 174.700 -0.047 0.000 0.993 193 T CA 0.378 62.534 62.100 0.093 0.000 0.994 193 T CB 1.833 70.792 68.868 0.152 0.000 1.025 193 T HN 0.436 nan 8.240 nan 0.000 0.529 194 S N -0.128 115.390 115.700 -0.304 0.000 2.747 194 S HA 0.870 5.340 4.470 0.000 0.000 0.300 194 S C -0.381 173.845 174.600 -0.624 0.000 1.121 194 S CA -0.624 57.307 58.200 -0.450 0.000 0.995 194 S CB 1.279 64.221 63.200 -0.430 0.000 1.113 194 S HN 1.268 nan 8.310 nan 0.000 0.547 195 A N 1.074 123.679 122.820 -0.358 0.000 2.604 195 A HA 0.709 5.029 4.320 0.000 0.000 0.295 195 A C -1.997 175.618 177.584 0.052 0.000 1.067 195 A CA -0.974 50.968 52.037 -0.159 0.000 0.683 195 A CB 1.119 20.018 19.000 -0.169 0.000 1.281 195 A HN 0.833 nan 8.150 nan 0.000 0.407 196 W N 1.772 123.050 121.300 -0.036 0.000 2.736 196 W HA 0.717 5.377 4.660 0.000 0.000 0.335 196 W C -1.268 175.261 176.519 0.017 0.000 1.059 196 W CA -0.924 56.337 57.345 -0.139 0.000 1.226 196 W CB 1.438 30.544 29.460 -0.590 0.000 1.416 196 W HN 0.695 nan 8.180 nan 0.000 0.505 197 N N 1.990 120.806 118.700 0.193 0.000 2.491 197 N HA 0.434 5.175 4.740 0.000 0.000 0.274 197 N C -1.516 174.155 175.510 0.268 0.000 1.023 197 N CA -0.114 53.030 53.050 0.157 0.000 0.902 197 N CB 1.897 40.529 38.487 0.242 0.000 1.267 197 N HN 0.579 nan 8.380 nan 0.000 0.503 198 A N 3.988 127.023 122.820 0.357 0.000 2.260 198 A HA 0.378 4.698 4.320 0.000 0.000 0.312 198 A C -0.367 177.354 177.584 0.228 0.000 1.321 198 A CA -0.617 51.622 52.037 0.337 0.000 0.928 198 A CB 0.198 19.536 19.000 0.564 0.000 1.158 198 A HN 0.648 nan 8.150 nan 0.000 0.542 199 L N 4.720 126.024 121.223 0.135 0.000 2.278 199 L HA 0.385 4.726 4.340 0.000 0.000 0.287 199 L C 0.574 177.489 176.870 0.074 0.000 1.072 199 L CA 0.357 55.255 54.840 0.097 0.000 0.819 199 L CB 1.134 43.232 42.059 0.066 0.000 1.176 199 L HN 0.436 nan 8.230 nan 0.000 0.435 200 V N 3.062 123.062 119.914 0.143 0.000 2.492 200 V HA 0.161 4.282 4.120 0.000 0.000 0.241 200 V C 0.633 176.785 176.094 0.097 0.000 1.041 200 V CA 0.747 63.138 62.300 0.152 0.000 1.057 200 V CB -0.284 31.739 31.823 0.334 0.000 0.711 200 V HN 0.709 nan 8.190 nan 0.000 0.468 201 Q N -0.518 119.341 119.800 0.099 0.000 2.353 201 Q HA 0.606 4.946 4.340 0.000 0.000 0.268 201 Q C 0.205 176.212 176.000 0.010 0.000 1.045 201 Q CA 0.599 56.437 55.803 0.059 0.000 0.811 201 Q CB 1.592 30.392 28.738 0.102 0.000 1.305 201 Q HN 0.543 nan 8.270 nan 0.000 0.447 202 G N 1.647 110.439 108.800 -0.013 0.000 2.698 202 G HA2 -0.150 3.811 3.960 0.000 0.000 0.225 202 G HA3 -0.150 3.811 3.960 0.000 0.000 0.225 202 G C -1.338 173.472 174.900 -0.150 0.000 1.345 202 G CA -0.720 44.403 45.100 0.038 0.000 0.871 202 G HN 0.681 nan 8.290 nan 0.000 0.540 203 H N 0.151 119.228 119.070 0.011 0.000 2.679 203 H HA 0.710 5.267 4.556 0.000 0.000 0.360 203 H C 0.111 175.439 175.328 0.000 0.000 1.105 203 H CA -0.574 55.485 56.048 0.018 0.000 1.196 203 H CB 1.819 31.587 29.762 0.010 0.000 1.636 203 H HN 0.605 nan 8.280 nan 0.000 0.531 204 K N 1.575 122.055 120.400 0.133 0.000 2.267 204 K HA 0.540 4.860 4.320 0.000 0.000 0.246 204 K C -0.481 176.184 176.600 0.108 0.000 0.954 204 K CA -1.059 55.252 56.287 0.040 0.000 0.824 204 K CB 2.899 35.393 32.500 -0.009 0.000 1.167 204 K HN 0.437 nan 8.250 nan 0.000 0.431 205 R N 1.803 122.284 120.500 -0.031 0.000 2.445 205 R HA 0.373 4.713 4.340 0.000 0.000 0.308 205 R C -1.576 174.723 176.300 -0.002 0.000 0.961 205 R CA -0.505 55.618 56.100 0.039 0.000 0.862 205 R CB 0.815 31.070 30.300 -0.075 0.000 1.144 205 R HN 0.505 nan 8.270 nan 0.000 0.447 206 W N 2.962 124.240 121.300 -0.037 0.000 2.864 206 W HA 0.574 5.235 4.660 0.001 0.000 0.343 206 W C -0.961 175.553 176.519 -0.009 0.000 1.109 206 W CA -0.441 56.884 57.345 -0.032 0.000 1.192 206 W CB 1.919 31.355 29.460 -0.039 0.000 1.426 206 W HN 0.384 nan 8.180 nan 0.000 0.529 207 C N 3.165 122.616 119.300 0.251 0.000 2.620 207 C HA 0.603 5.063 4.460 0.000 0.000 0.356 207 C C -0.553 174.508 174.990 0.118 0.000 1.082 207 C CA -0.774 58.321 59.018 0.129 0.000 1.293 207 C CB -0.547 27.305 27.740 0.187 0.000 1.836 207 C HN 0.493 nan 8.230 nan 0.000 0.453 208 L N 3.828 125.094 121.223 0.072 0.000 2.334 208 L HA 0.717 5.057 4.340 0.000 0.000 0.276 208 L C -0.784 176.209 176.870 0.206 0.000 1.014 208 L CA -0.365 54.650 54.840 0.291 0.000 0.815 208 L CB 1.337 43.551 42.059 0.258 0.000 1.268 208 L HN 0.435 nan 8.230 nan 0.000 0.428 209 F N 1.752 122.094 119.950 0.653 0.000 2.520 209 F HA 0.496 5.023 4.527 0.000 0.000 0.322 209 F C -2.112 173.739 175.800 0.085 0.000 1.103 209 F CA -2.350 55.922 58.000 0.454 0.000 0.926 209 F CB 1.684 40.886 39.000 0.336 0.000 1.154 209 F HN 0.199 nan 8.300 nan 0.000 0.453 210 P HA -0.060 nan 4.420 nan 0.000 0.266 210 P C 0.846 178.012 177.300 -0.222 0.000 1.193 210 P CA 0.481 63.214 63.100 -0.611 0.000 0.770 210 P CB 0.661 32.335 31.700 -0.043 0.000 0.836 211 T N 0.671 114.972 114.554 -0.421 0.000 2.929 211 T HA -0.104 4.247 4.350 0.000 0.000 0.271 211 T C 1.415 176.139 174.700 0.041 0.000 1.085 211 T CA 1.923 63.933 62.100 -0.150 0.000 1.125 211 T CB -0.628 68.102 68.868 -0.230 0.000 0.874 211 T HN 0.352 nan 8.240 nan 0.000 0.494 212 S N 0.865 116.606 115.700 0.069 0.000 2.474 212 S HA -0.001 4.469 4.470 0.000 0.000 0.235 212 S C 1.039 175.678 174.600 0.064 0.000 0.997 212 S CA 0.251 58.557 58.200 0.177 0.000 0.949 212 S CB -0.450 62.945 63.200 0.326 0.000 0.766 212 S HN 0.527 nan 8.310 nan 0.000 0.517 213 T N 4.754 119.201 114.554 -0.179 0.000 2.867 213 T HA 0.179 4.529 4.350 0.000 0.000 0.297 213 T C -2.520 171.885 174.700 -0.493 0.000 0.989 213 T CA -0.750 60.825 62.100 -0.875 0.000 1.159 213 T CB 0.339 68.862 68.868 -0.575 0.000 0.928 213 T HN 0.083 nan 8.240 nan 0.000 0.538 214 P HA 0.196 nan 4.420 nan 0.000 0.271 214 P C 0.798 177.860 177.300 -0.397 0.000 1.226 214 P CA -0.508 62.389 63.100 -0.340 0.000 0.765 214 P CB 0.649 32.166 31.700 -0.305 0.000 0.835 215 R N 4.567 124.922 120.500 -0.242 0.000 2.096 215 R HA -0.193 4.147 4.340 0.000 0.000 0.240 215 R C 1.407 177.525 176.300 -0.303 0.000 1.139 215 R CA 1.654 57.558 56.100 -0.327 0.000 0.952 215 R CB -0.277 30.006 30.300 -0.029 0.000 0.854 215 R HN 0.481 nan 8.270 nan 0.000 0.436 216 E N 1.205 121.289 120.200 -0.194 0.000 2.405 216 E HA -0.131 4.219 4.350 0.000 0.000 0.194 216 E C 1.100 177.586 176.600 -0.190 0.000 1.149 216 E CA 0.426 56.731 56.400 -0.158 0.000 0.933 216 E CB 0.118 29.755 29.700 -0.106 0.000 1.028 216 E HN 0.440 nan 8.360 nan 0.000 0.487 217 L N 0.275 121.334 121.223 -0.272 0.000 2.685 217 L HA 0.279 4.619 4.340 0.000 0.000 0.235 217 L C 1.701 178.476 176.870 -0.159 0.000 1.070 217 L CA 0.436 55.112 54.840 -0.273 0.000 0.888 217 L CB 0.276 42.070 42.059 -0.441 0.000 1.203 217 L HN 0.274 nan 8.230 nan 0.000 0.499 218 I N -4.531 115.873 120.570 -0.276 0.000 4.050 218 I HA 0.367 4.537 4.170 0.000 0.000 0.327 218 I C -0.069 176.005 176.117 -0.072 0.000 1.473 218 I CA -0.392 60.786 61.300 -0.204 0.000 1.124 218 I CB 0.144 37.813 38.000 -0.551 0.000 1.129 218 I HN -0.207 nan 8.210 nan 0.000 0.428 219 K N 2.197 122.519 120.400 -0.130 0.000 2.159 219 K HA 0.517 4.838 4.320 0.000 0.000 0.266 219 K C -0.581 176.004 176.600 -0.025 0.000 0.975 219 K CA -0.657 55.605 56.287 -0.042 0.000 0.865 219 K CB 3.170 35.622 32.500 -0.081 0.000 1.087 219 K HN -0.032 nan 8.250 nan 0.000 0.446 220 V N 3.247 123.177 119.914 0.027 0.000 2.488 220 V HA 0.079 4.200 4.120 0.000 0.000 0.277 220 V C 0.862 176.948 176.094 -0.012 0.000 1.046 220 V CA -0.515 61.777 62.300 -0.013 0.000 0.986 220 V CB 0.918 32.749 31.823 0.014 0.000 0.989 220 V HN 0.881 nan 8.190 nan 0.000 0.475 221 T N 2.529 117.066 114.554 -0.027 0.000 2.899 221 T HA 0.216 4.567 4.350 0.000 0.000 0.295 221 T C 1.116 175.808 174.700 -0.013 0.000 1.033 221 T CA -0.475 61.612 62.100 -0.021 0.000 1.084 221 T CB 0.924 69.776 68.868 -0.027 0.000 0.979 221 T HN 0.618 nan 8.240 nan 0.000 0.532 222 R N 0.564 121.058 120.500 -0.010 0.000 2.152 222 R HA -0.142 4.198 4.340 0.000 0.000 0.232 222 R C 1.501 177.799 176.300 -0.004 0.000 1.117 222 R CA 1.759 57.855 56.100 -0.007 0.000 0.981 222 R CB -0.431 29.864 30.300 -0.008 0.000 0.870 222 R HN 0.859 nan 8.270 nan 0.000 0.451 223 D N 0.089 120.484 120.400 -0.007 0.000 2.097 223 D HA -0.136 4.504 4.640 0.000 0.000 0.197 223 D C 1.514 177.814 176.300 0.000 0.000 0.984 223 D CA 1.272 55.269 54.000 -0.005 0.000 0.826 223 D CB 0.188 40.982 40.800 -0.010 0.000 0.973 223 D HN 0.285 nan 8.370 nan 0.000 0.460 224 E N -1.259 118.938 120.200 -0.006 0.000 2.152 224 E HA 0.020 4.370 4.350 0.000 0.000 0.192 224 E C 1.664 178.270 176.600 0.009 0.000 0.983 224 E CA 1.002 57.399 56.400 -0.005 0.000 0.818 224 E CB 0.142 29.826 29.700 -0.026 0.000 0.758 224 E HN 0.320 nan 8.360 nan 0.000 0.467 225 G N -1.064 107.740 108.800 0.008 0.000 2.945 225 G HA2 0.353 4.314 3.960 0.000 0.000 0.225 225 G HA3 0.353 4.314 3.960 0.000 0.000 0.225 225 G C 0.808 175.722 174.900 0.023 0.000 1.046 225 G CA 0.250 45.358 45.100 0.014 0.000 0.842 225 G HN 0.469 nan 8.290 nan 0.000 0.543 226 G N 1.692 110.501 108.800 0.016 0.000 2.561 226 G HA2 -0.370 3.590 3.960 0.000 0.000 0.289 226 G HA3 -0.370 3.590 3.960 0.000 0.000 0.289 226 G C 0.912 175.809 174.900 -0.006 0.000 1.169 226 G CA 0.871 45.978 45.100 0.010 0.000 0.980 226 G HN 1.005 nan 8.290 nan 0.000 0.550 227 N N 0.372 119.063 118.700 -0.015 0.000 2.336 227 N HA 0.203 4.943 4.740 0.000 0.000 0.189 227 N C 1.470 176.941 175.510 -0.064 0.000 1.113 227 N CA 1.185 54.210 53.050 -0.042 0.000 0.858 227 N CB 0.456 38.909 38.487 -0.057 0.000 0.970 227 N HN 0.505 nan 8.380 nan 0.000 0.471 228 Q N 0.204 119.978 119.800 -0.043 0.000 2.219 228 Q HA 0.066 4.406 4.340 0.000 0.000 0.209 228 Q C 1.270 177.251 176.000 -0.032 0.000 0.854 228 Q CA -0.087 55.683 55.803 -0.055 0.000 0.960 228 Q CB 0.495 29.208 28.738 -0.042 0.000 1.116 228 Q HN 0.658 nan 8.270 nan 0.000 0.500 229 Q N 1.232 121.020 119.800 -0.020 0.000 2.082 229 Q HA -0.218 4.122 4.340 0.000 0.000 0.211 229 Q C 0.096 176.102 176.000 0.010 0.000 1.002 229 Q CA 2.013 57.814 55.803 -0.004 0.000 0.868 229 Q CB 0.178 28.913 28.738 -0.006 0.000 0.931 229 Q HN 0.174 nan 8.270 nan 0.000 0.414 230 D N 0.606 121.001 120.400 -0.008 0.000 2.325 230 D HA 0.044 4.684 4.640 0.000 0.000 0.234 230 D C -0.437 175.854 176.300 -0.016 0.000 1.122 230 D CA 0.259 54.255 54.000 -0.007 0.000 0.850 230 D CB 0.070 40.849 40.800 -0.035 0.000 0.921 230 D HN 0.273 nan 8.370 nan 0.000 0.513 231 E N -0.083 120.113 120.200 -0.007 0.000 2.319 231 E HA 0.392 4.742 4.350 0.000 0.000 0.268 231 E C 0.913 177.521 176.600 0.013 0.000 1.050 231 E CA -0.411 55.978 56.400 -0.019 0.000 0.878 231 E CB 1.332 31.012 29.700 -0.033 0.000 1.066 231 E HN -0.052 nan 8.360 nan 0.000 0.406 232 A N 2.120 124.919 122.820 -0.034 0.000 1.897 232 A HA -0.134 4.187 4.320 0.000 0.000 0.215 232 A C 1.970 179.562 177.584 0.014 0.000 1.181 232 A CA 0.877 52.908 52.037 -0.010 0.000 0.620 232 A CB -0.436 18.482 19.000 -0.137 0.000 0.821 232 A HN 0.556 nan 8.150 nan 0.000 0.443 233 I N -0.031 120.437 120.570 -0.169 0.000 2.423 233 I HA -0.186 3.984 4.170 0.000 0.000 0.254 233 I C 2.267 178.178 176.117 -0.344 0.000 1.151 233 I CA 2.014 63.051 61.300 -0.439 0.000 1.421 233 I CB -0.150 37.447 38.000 -0.672 0.000 1.079 233 I HN 0.296 nan 8.210 nan 0.000 0.431 234 T N -1.273 113.206 114.554 -0.125 0.000 2.809 234 T HA -0.196 4.154 4.350 0.000 0.000 0.260 234 T C 1.377 176.114 174.700 0.062 0.000 1.039 234 T CA 1.351 63.420 62.100 -0.051 0.000 1.141 234 T CB -0.555 68.302 68.868 -0.018 0.000 0.869 234 T HN 0.603 nan 8.240 nan 0.000 0.437 235 W N 1.175 122.456 121.300 -0.031 0.000 2.305 235 W HA -0.228 4.432 4.660 0.000 0.000 0.308 235 W C 1.768 178.335 176.519 0.080 0.000 1.226 235 W CA 1.152 58.506 57.345 0.014 0.000 1.253 235 W CB -0.519 28.953 29.460 0.020 0.000 1.146 235 W HN 0.263 nan 8.180 nan 0.000 0.507 236 F N 1.092 121.198 119.950 0.261 0.000 2.234 236 F HA -0.109 4.418 4.527 0.000 0.000 0.299 236 F C 1.928 177.768 175.800 0.067 0.000 1.087 236 F CA 2.305 60.422 58.000 0.195 0.000 1.340 236 F CB -0.652 38.491 39.000 0.237 0.000 1.031 236 F HN -0.163 nan 8.300 nan 0.000 0.500 237 N N -0.904 117.903 118.700 0.177 0.000 2.354 237 N HA -0.085 4.655 4.740 0.000 0.000 0.179 237 N C 1.575 177.049 175.510 -0.059 0.000 1.021 237 N CA 1.088 54.206 53.050 0.113 0.000 0.887 237 N CB 0.202 38.773 38.487 0.140 0.000 0.974 237 N HN 0.123 nan 8.380 nan 0.000 0.437 238 V N 0.313 120.137 119.914 -0.151 0.000 2.403 238 V HA 0.017 4.137 4.120 0.000 0.000 0.239 238 V C 1.778 177.654 176.094 -0.362 0.000 1.041 238 V CA 0.839 63.014 62.300 -0.209 0.000 1.051 238 V CB -0.094 31.624 31.823 -0.175 0.000 0.704 238 V HN 0.206 nan 8.190 nan 0.000 0.472 239 I N -0.788 119.390 120.570 -0.654 0.000 2.429 239 I HA -0.095 4.076 4.170 0.000 0.000 0.247 239 I C 2.414 178.021 176.117 -0.850 0.000 1.099 239 I CA 1.431 62.228 61.300 -0.838 0.000 1.422 239 I CB -1.177 35.991 38.000 -1.387 0.000 1.112 239 I HN 0.344 nan 8.210 nan 0.000 0.430 240 Y N 3.093 122.714 120.300 -1.133 0.000 2.096 240 Y HA -0.223 4.327 4.550 0.000 0.000 0.278 240 Y C -0.531 175.022 175.900 -0.579 0.000 1.192 240 Y CA 2.345 59.956 58.100 -0.815 0.000 1.143 240 Y CB -1.886 36.008 38.460 -0.943 0.000 0.963 240 Y HN 0.141 nan 8.280 nan 0.000 0.505 241 P HA -0.193 nan 4.420 nan 0.000 0.216 241 P C 1.304 178.344 177.300 -0.433 0.000 1.153 241 P CA 2.448 65.261 63.100 -0.477 0.000 0.858 241 P CB -0.140 31.394 31.700 -0.277 0.000 0.789 242 R N -0.570 119.712 120.500 -0.364 0.000 2.117 242 R HA -0.132 4.208 4.340 0.000 0.000 0.243 242 R C 2.284 178.429 176.300 -0.259 0.000 1.143 242 R CA 2.113 58.102 56.100 -0.186 0.000 0.968 242 R CB -1.658 28.621 30.300 -0.036 0.000 0.863 242 R HN 0.363 nan 8.270 nan 0.000 0.444 243 T N -1.270 112.819 114.554 -0.774 0.000 3.035 243 T HA -0.047 4.303 4.350 0.000 0.000 0.268 243 T C 1.590 175.951 174.700 -0.566 0.000 1.109 243 T CA 0.635 62.065 62.100 -1.117 0.000 1.119 243 T CB 0.127 68.297 68.868 -1.163 0.000 0.900 243 T HN 0.091 nan 8.240 nan 0.000 0.503 244 Q N 0.378 119.893 119.800 -0.475 0.000 2.392 244 Q HA 0.383 4.724 4.340 0.000 0.000 0.203 244 Q C 0.706 176.630 176.000 -0.128 0.000 0.917 244 Q CA 0.053 55.679 55.803 -0.295 0.000 0.939 244 Q CB 0.089 28.622 28.738 -0.343 0.000 1.063 244 Q HN 0.558 nan 8.270 nan 0.000 0.516 245 L N 2.919 124.094 121.223 -0.080 0.000 2.418 245 L HA 0.113 4.454 4.340 0.000 0.000 0.265 245 L C -1.021 175.895 176.870 0.076 0.000 1.143 245 L CA -1.364 53.477 54.840 0.003 0.000 0.809 245 L CB 0.297 42.368 42.059 0.021 0.000 1.124 245 L HN -0.084 nan 8.230 nan 0.000 0.456 246 P HA -0.104 nan 4.420 nan 0.000 0.226 246 P C 1.139 178.490 177.300 0.085 0.000 1.153 246 P CA 0.994 64.135 63.100 0.068 0.000 0.777 246 P CB -0.057 31.665 31.700 0.036 0.000 0.794 247 T N -5.966 108.640 114.554 0.087 0.000 3.098 247 T HA -0.099 4.251 4.350 0.000 0.000 0.266 247 T C 0.616 175.378 174.700 0.102 0.000 1.145 247 T CA -0.231 61.911 62.100 0.069 0.000 1.092 247 T CB -0.745 68.155 68.868 0.053 0.000 0.908 247 T HN 0.131 nan 8.240 nan 0.000 0.526 248 W N 3.492 124.791 121.300 -0.002 0.000 2.311 248 W HA 0.341 5.001 4.660 0.001 0.000 0.310 248 W C -2.819 173.734 176.519 0.056 0.000 1.274 248 W CA -3.121 54.243 57.345 0.032 0.000 1.215 248 W CB 0.713 30.194 29.460 0.034 0.000 1.227 248 W HN 0.063 nan 8.180 nan 0.000 0.523 249 P HA -0.056 nan 4.420 nan 0.000 0.258 249 P C -2.023 175.276 177.300 -0.003 0.000 1.172 249 P CA -0.124 62.857 63.100 -0.200 0.000 0.762 249 P CB 0.268 31.824 31.700 -0.240 0.000 0.764 250 P HA -0.182 nan 4.420 nan 0.000 0.217 250 P C 1.289 178.593 177.300 0.006 0.000 1.150 250 P CA 1.224 64.355 63.100 0.053 0.000 0.832 250 P CB -0.163 31.542 31.700 0.008 0.000 0.787 251 E N -0.988 119.082 120.200 -0.217 0.000 2.472 251 E HA -0.124 4.226 4.350 0.000 0.000 0.200 251 E C 0.234 176.672 176.600 -0.269 0.000 1.046 251 E CA 1.066 57.255 56.400 -0.352 0.000 0.871 251 E CB -0.691 28.614 29.700 -0.658 0.000 0.806 251 E HN 0.295 nan 8.360 nan 0.000 0.533 252 F N 1.460 121.529 119.950 0.198 0.000 2.775 252 F HA 0.230 4.757 4.527 0.001 0.000 0.313 252 F C 0.333 176.549 175.800 0.693 0.000 1.121 252 F CA -1.262 56.966 58.000 0.380 0.000 1.206 252 F CB 0.184 39.346 39.000 0.271 0.000 1.052 252 F HN -0.126 nan 8.300 nan 0.000 0.524 253 K N 2.794 123.568 120.400 0.623 0.000 2.382 253 K HA 0.288 4.609 4.320 0.000 0.000 0.275 253 K C -2.752 174.014 176.600 0.276 0.000 1.009 253 K CA -1.155 55.408 56.287 0.459 0.000 0.970 253 K CB 0.366 33.028 32.500 0.270 0.000 0.934 253 K HN -0.055 nan 8.250 nan 0.000 0.479 254 P HA 0.131 nan 4.420 nan 0.000 0.281 254 P C -0.933 176.337 177.300 -0.050 0.000 1.264 254 P CA -0.756 62.166 63.100 -0.296 0.000 0.824 254 P CB 0.739 31.856 31.700 -0.972 0.000 1.092 255 L N 1.803 123.029 121.223 0.005 0.000 2.312 255 L HA 0.320 4.660 4.340 0.000 0.000 0.281 255 L C 0.815 177.700 176.870 0.026 0.000 1.070 255 L CA 0.055 54.920 54.840 0.042 0.000 0.805 255 L CB -0.134 41.943 42.059 0.031 0.000 1.174 255 L HN 0.401 nan 8.230 nan 0.000 0.434 256 E N 4.007 124.238 120.200 0.052 0.000 2.176 256 E HA 0.536 4.886 4.350 0.000 0.000 0.267 256 E C -1.197 175.443 176.600 0.067 0.000 0.893 256 E CA -0.644 55.813 56.400 0.094 0.000 0.761 256 E CB 2.193 31.977 29.700 0.140 0.000 1.133 256 E HN 0.256 nan 8.360 nan 0.000 0.409 257 I N 2.809 123.440 120.570 0.102 0.000 2.436 257 I HA 0.174 4.344 4.170 0.000 0.000 0.289 257 I C -0.912 175.294 176.117 0.148 0.000 1.010 257 I CA -0.787 60.539 61.300 0.043 0.000 1.098 257 I CB 1.393 39.278 38.000 -0.191 0.000 1.266 257 I HN 0.359 nan 8.210 nan 0.000 0.434 258 L N 6.312 127.590 121.223 0.090 0.000 2.321 258 L HA 0.441 4.782 4.340 0.000 0.000 0.272 258 L C -0.098 176.835 176.870 0.105 0.000 1.050 258 L CA -0.138 54.777 54.840 0.124 0.000 0.893 258 L CB 0.655 42.767 42.059 0.089 0.000 1.272 258 L HN 0.700 nan 8.230 nan 0.000 0.435 259 Q N 4.618 124.515 119.800 0.162 0.000 2.323 259 Q HA 0.245 4.585 4.340 0.000 0.000 0.257 259 Q C -0.716 175.306 176.000 0.037 0.000 1.022 259 Q CA -0.118 55.737 55.803 0.086 0.000 0.919 259 Q CB 0.584 29.441 28.738 0.200 0.000 1.220 259 Q HN 0.595 nan 8.270 nan 0.000 0.427 260 K N 4.450 124.829 120.400 -0.035 0.000 2.090 260 K HA 0.447 4.767 4.320 0.000 0.000 0.249 260 K C -2.489 173.994 176.600 -0.195 0.000 0.995 260 K CA -2.072 54.113 56.287 -0.171 0.000 0.914 260 K CB 0.596 33.059 32.500 -0.061 0.000 1.057 260 K HN 0.446 nan 8.250 nan 0.000 0.462 261 P HA -0.060 nan 4.420 nan 0.000 0.264 261 P C 0.499 177.735 177.300 -0.106 0.000 1.193 261 P CA 1.006 64.009 63.100 -0.162 0.000 0.763 261 P CB 0.412 32.020 31.700 -0.153 0.000 0.810 262 G N 2.152 110.896 108.800 -0.094 0.000 2.254 262 G HA2 -0.203 3.758 3.960 0.000 0.000 0.225 262 G HA3 -0.203 3.758 3.960 0.000 0.000 0.225 262 G C 0.013 174.833 174.900 -0.133 0.000 1.003 262 G CA -0.393 44.632 45.100 -0.125 0.000 0.622 262 G HN 0.537 nan 8.290 nan 0.000 0.507 263 E N 1.111 121.252 120.200 -0.098 0.000 2.331 263 E HA 0.527 4.877 4.350 0.000 0.000 0.272 263 E C -0.520 176.043 176.600 -0.061 0.000 1.036 263 E CA 0.246 56.592 56.400 -0.090 0.000 0.864 263 E CB 0.961 30.609 29.700 -0.086 0.000 1.035 263 E HN 0.144 nan 8.360 nan 0.000 0.408 264 T N 1.837 116.357 114.554 -0.057 0.000 2.809 264 T HA 0.292 4.642 4.350 0.000 0.000 0.284 264 T C -0.410 174.275 174.700 -0.025 0.000 0.992 264 T CA -0.660 61.455 62.100 0.025 0.000 0.957 264 T CB 1.089 70.007 68.868 0.083 0.000 0.942 264 T HN 0.104 nan 8.240 nan 0.000 0.439 265 V N 4.208 124.073 119.914 -0.082 0.000 2.465 265 V HA 0.474 4.594 4.120 0.000 0.000 0.279 265 V C -0.402 175.645 176.094 -0.078 0.000 1.045 265 V CA -0.829 61.312 62.300 -0.266 0.000 0.938 265 V CB 0.820 32.174 31.823 -0.782 0.000 0.986 265 V HN 0.813 nan 8.190 nan 0.000 0.467 266 F N 6.170 126.007 119.950 -0.188 0.000 2.388 266 F HA 0.642 5.170 4.527 0.000 0.000 0.358 266 F C -0.324 175.369 175.800 -0.179 0.000 1.122 266 F CA -0.993 56.981 58.000 -0.043 0.000 1.056 266 F CB 1.283 40.393 39.000 0.183 0.000 1.155 266 F HN 0.229 nan 8.300 nan 0.000 0.461 267 V N 8.549 128.002 119.914 -0.768 0.000 2.311 267 V HA 0.344 4.464 4.120 0.000 0.000 0.275 267 V C -2.212 173.304 176.094 -0.963 0.000 1.022 267 V CA -1.951 59.848 62.300 -0.834 0.000 0.830 267 V CB 0.738 32.232 31.823 -0.548 0.000 1.012 267 V HN 0.642 nan 8.190 nan 0.000 0.452 268 P HA 0.149 nan 4.420 nan 0.000 0.268 268 P C 0.649 177.961 177.300 0.020 0.000 1.205 268 P CA 0.331 63.107 63.100 -0.540 0.000 0.771 268 P CB 0.589 32.142 31.700 -0.244 0.000 0.858 269 G N 1.510 110.376 108.800 0.109 0.000 2.474 269 G HA2 0.291 4.251 3.960 0.000 0.000 0.233 269 G HA3 0.291 4.251 3.960 0.000 0.000 0.233 269 G C 1.062 176.189 174.900 0.379 0.000 1.278 269 G CA 0.284 45.517 45.100 0.221 0.000 0.861 269 G HN 0.865 nan 8.290 nan 0.000 0.567 270 G N 0.169 109.071 108.800 0.170 0.000 2.225 270 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 270 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 270 G C 0.286 175.157 174.900 -0.048 0.000 0.988 270 G CA 0.386 45.506 45.100 0.034 0.000 0.625 270 G HN 0.665 nan 8.290 nan 0.000 0.527 271 W N 0.536 121.817 121.300 -0.031 0.000 2.315 271 W HA 0.679 5.339 4.660 0.000 0.000 0.316 271 W C 0.349 176.912 176.519 0.072 0.000 1.211 271 W CA -0.822 56.555 57.345 0.054 0.000 1.201 271 W CB 0.376 29.887 29.460 0.085 0.000 1.184 271 W HN 0.145 nan 8.180 nan 0.000 0.544 272 W N 5.296 126.813 121.300 0.361 0.000 2.238 272 W HA 0.228 4.888 4.660 0.000 0.000 0.321 272 W C 0.602 177.339 176.519 0.364 0.000 1.293 272 W CA 0.113 57.604 57.345 0.243 0.000 1.204 272 W CB 0.333 29.930 29.460 0.228 0.000 1.167 272 W HN 0.235 nan 8.180 nan 0.000 0.553 273 H N 0.509 119.772 119.070 0.322 0.000 2.996 273 H HA 0.717 5.273 4.556 0.000 0.000 0.368 273 H C -1.859 173.483 175.328 0.023 0.000 1.185 273 H CA -1.156 55.021 56.048 0.215 0.000 1.160 273 H CB 1.207 31.113 29.762 0.240 0.000 1.820 273 H HN 0.373 nan 8.280 nan 0.000 0.547 274 V N 2.519 122.380 119.914 -0.089 0.000 2.760 274 V HA 0.575 4.695 4.120 0.000 0.000 0.309 274 V C -1.395 174.476 176.094 -0.373 0.000 1.077 274 V CA -0.500 61.592 62.300 -0.346 0.000 0.910 274 V CB 1.691 33.054 31.823 -0.766 0.000 1.008 274 V HN 0.690 nan 8.190 nan 0.000 0.424 275 V N 6.891 126.518 119.914 -0.478 0.000 2.709 275 V HA 0.630 4.750 4.120 0.000 0.000 0.308 275 V C -0.833 174.972 176.094 -0.483 0.000 1.062 275 V CA -0.684 61.207 62.300 -0.682 0.000 0.901 275 V CB 1.711 32.824 31.823 -1.183 0.000 1.003 275 V HN 0.818 nan 8.190 nan 0.000 0.425 276 L N 3.954 124.937 121.223 -0.400 0.000 2.385 276 L HA 0.565 4.906 4.340 0.000 0.000 0.273 276 L C -0.155 176.565 176.870 -0.251 0.000 0.990 276 L CA 0.005 54.667 54.840 -0.297 0.000 0.821 276 L CB 1.869 43.782 42.059 -0.243 0.000 1.279 276 L HN 0.684 nan 8.230 nan 0.000 0.412 277 N N 5.273 123.842 118.700 -0.219 0.000 2.497 277 N HA 0.232 4.973 4.740 0.000 0.000 0.271 277 N C 0.476 175.939 175.510 -0.078 0.000 1.142 277 N CA -0.320 52.646 53.050 -0.139 0.000 0.965 277 N CB 1.085 39.495 38.487 -0.128 0.000 1.077 277 N HN 0.635 nan 8.380 nan 0.000 0.462 278 L N 1.037 122.241 121.223 -0.032 0.000 2.567 278 L HA 0.122 4.463 4.340 0.000 0.000 0.225 278 L C -0.118 176.751 176.870 -0.001 0.000 1.119 278 L CA 0.386 55.214 54.840 -0.021 0.000 0.871 278 L CB -0.609 41.438 42.059 -0.020 0.000 1.036 278 L HN 0.698 nan 8.230 nan 0.000 0.459 279 D N -3.429 116.985 120.400 0.024 0.000 2.992 279 D HA 0.075 4.715 4.640 0.000 0.000 0.349 279 D C -0.513 175.811 176.300 0.041 0.000 1.393 279 D CA -0.578 53.445 54.000 0.038 0.000 0.887 279 D CB 0.419 41.256 40.800 0.063 0.000 1.447 279 D HN -0.314 nan 8.370 nan 0.000 0.524 280 T N 0.595 115.179 114.554 0.050 0.000 2.752 280 T HA 0.564 4.914 4.350 0.000 0.000 0.295 280 T C -0.062 174.663 174.700 0.043 0.000 0.923 280 T CA -0.133 61.996 62.100 0.048 0.000 1.112 280 T CB -0.044 68.856 68.868 0.054 0.000 0.884 280 T HN 0.551 nan 8.240 nan 0.000 0.525 281 T N 0.573 115.134 114.554 0.011 0.000 2.912 281 T HA 0.777 5.127 4.350 0.000 0.000 0.288 281 T C -0.648 174.010 174.700 -0.070 0.000 1.030 281 T CA -0.968 61.123 62.100 -0.015 0.000 1.020 281 T CB 0.990 69.834 68.868 -0.039 0.000 1.056 281 T HN 0.248 nan 8.240 nan 0.000 0.480 282 I N 1.442 121.971 120.570 -0.069 0.000 2.499 282 I HA 0.784 4.954 4.170 0.000 0.000 0.288 282 I C -0.036 176.020 176.117 -0.100 0.000 1.048 282 I CA -0.696 60.493 61.300 -0.184 0.000 1.062 282 I CB 1.580 39.531 38.000 -0.082 0.000 1.238 282 I HN 1.176 nan 8.210 nan 0.000 0.426 283 A N 5.713 128.377 122.820 -0.260 0.000 2.594 283 A HA 0.904 5.224 4.320 0.000 0.000 0.291 283 A C -1.816 175.689 177.584 -0.132 0.000 1.105 283 A CA -0.530 51.479 52.037 -0.048 0.000 0.694 283 A CB 1.915 20.906 19.000 -0.014 0.000 1.291 283 A HN 0.531 nan 8.150 nan 0.000 0.410 284 I N 0.827 121.457 120.570 0.100 0.000 2.608 284 I HA 0.793 4.963 4.170 0.000 0.000 0.295 284 I C -0.530 175.564 176.117 -0.040 0.000 1.049 284 I CA 0.197 61.511 61.300 0.023 0.000 1.063 284 I CB 1.933 39.947 38.000 0.022 0.000 1.248 284 I HN 0.877 nan 8.210 nan 0.000 0.424 285 T N 6.651 121.124 114.554 -0.135 0.000 2.923 285 T HA 0.611 4.961 4.350 0.000 0.000 0.311 285 T C -1.438 173.066 174.700 -0.326 0.000 1.183 285 T CA -0.393 61.503 62.100 -0.340 0.000 1.020 285 T CB 1.660 70.467 68.868 -0.102 0.000 1.165 285 T HN 0.678 nan 8.240 nan 0.000 0.482 286 Q N 2.294 121.644 119.800 -0.751 0.000 2.416 286 Q HA 0.479 4.819 4.340 0.000 0.000 0.281 286 Q C -1.262 174.717 176.000 -0.037 0.000 1.067 286 Q CA -1.079 54.578 55.803 -0.243 0.000 0.809 286 Q CB 2.289 30.987 28.738 -0.066 0.000 1.418 286 Q HN 0.665 nan 8.270 nan 0.000 0.411 287 N N 0.715 119.589 118.700 0.289 0.000 2.430 287 N HA 0.718 5.458 4.740 0.000 0.000 0.298 287 N C -1.360 174.396 175.510 0.410 0.000 1.130 287 N CA -0.305 52.888 53.050 0.239 0.000 0.894 287 N CB 1.057 39.721 38.487 0.294 0.000 1.209 287 N HN 0.421 nan 8.380 nan 0.000 0.503 288 F N -1.355 118.816 119.950 0.369 0.000 2.654 288 F HA 0.840 5.367 4.527 0.000 0.000 0.308 288 F C -1.388 174.634 175.800 0.370 0.000 1.108 288 F CA -1.640 56.595 58.000 0.391 0.000 0.957 288 F CB 0.907 40.172 39.000 0.442 0.000 1.309 288 F HN 0.407 nan 8.300 nan 0.000 0.446 289 A N 2.060 125.222 122.820 0.570 0.000 2.287 289 A HA 0.788 5.108 4.320 0.000 0.000 0.317 289 A C -0.384 177.525 177.584 0.542 0.000 1.220 289 A CA 0.023 52.334 52.037 0.457 0.000 0.835 289 A CB 0.384 19.552 19.000 0.280 0.000 1.180 289 A HN 1.253 nan 8.150 nan 0.000 0.500 290 S N 1.010 117.039 115.700 0.549 0.000 2.798 290 S HA 0.550 5.020 4.470 0.000 0.000 0.312 290 S C 1.288 176.072 174.600 0.307 0.000 1.122 290 S CA 0.249 58.703 58.200 0.423 0.000 0.949 290 S CB 0.995 64.484 63.200 0.482 0.000 1.235 290 S HN 1.205 nan 8.310 nan 0.000 0.552 291 S N 0.353 116.165 115.700 0.187 0.000 2.370 291 S HA -0.143 4.327 4.470 0.000 0.000 0.226 291 S C 1.665 176.387 174.600 0.203 0.000 1.033 291 S CA 2.295 60.566 58.200 0.118 0.000 1.011 291 S CB -1.485 61.751 63.200 0.061 0.000 0.852 291 S HN 0.794 nan 8.310 nan 0.000 0.457 292 T N 2.550 117.244 114.554 0.233 0.000 2.746 292 T HA -0.089 4.262 4.350 0.000 0.000 0.267 292 T C 1.476 176.374 174.700 0.331 0.000 1.039 292 T CA 1.643 63.895 62.100 0.253 0.000 1.142 292 T CB -0.578 68.415 68.868 0.209 0.000 0.866 292 T HN 0.849 nan 8.240 nan 0.000 0.444 293 N N 0.505 119.418 118.700 0.356 0.000 2.236 293 N HA 0.120 4.860 4.740 0.000 0.000 0.196 293 N C 1.241 176.963 175.510 0.353 0.000 1.114 293 N CA -0.223 53.058 53.050 0.386 0.000 0.859 293 N CB -0.866 37.834 38.487 0.356 0.000 0.982 293 N HN 0.294 nan 8.380 nan 0.000 0.493 294 F N 2.271 122.351 119.950 0.217 0.000 2.087 294 F HA -0.043 4.484 4.527 0.000 0.000 0.299 294 F C -0.875 175.059 175.800 0.223 0.000 1.100 294 F CA 1.435 59.545 58.000 0.184 0.000 1.226 294 F CB -1.039 38.001 39.000 0.067 0.000 0.983 294 F HN 0.033 nan 8.300 nan 0.000 0.479 295 P HA -0.187 nan 4.420 nan 0.000 0.215 295 P C 2.066 179.450 177.300 0.141 0.000 1.157 295 P CA 2.121 65.319 63.100 0.163 0.000 0.874 295 P CB -0.059 31.760 31.700 0.198 0.000 0.790 296 V N -0.646 119.366 119.914 0.163 0.000 2.307 296 V HA -0.184 3.937 4.120 0.000 0.000 0.245 296 V C 2.464 178.656 176.094 0.165 0.000 1.045 296 V CA 1.631 64.034 62.300 0.171 0.000 1.024 296 V CB -1.255 30.675 31.823 0.178 0.000 0.651 296 V HN -0.052 nan 8.190 nan 0.000 0.449 297 V N -0.355 119.644 119.914 0.142 0.000 2.282 297 V HA -0.328 3.792 4.120 0.000 0.000 0.249 297 V C 2.111 178.274 176.094 0.117 0.000 1.057 297 V CA 2.618 65.007 62.300 0.149 0.000 1.032 297 V CB -0.715 31.216 31.823 0.180 0.000 0.645 297 V HN 0.798 nan 8.190 nan 0.000 0.447 298 W N 0.761 121.889 121.300 -0.286 0.000 2.353 298 W HA -0.295 4.365 4.660 0.000 0.000 0.319 298 W C 2.664 179.159 176.519 -0.040 0.000 1.207 298 W CA 2.171 59.337 57.345 -0.298 0.000 1.291 298 W CB -0.671 28.340 29.460 -0.749 0.000 1.159 298 W HN 0.478 nan 8.180 nan 0.000 0.478 299 H N 0.845 119.855 119.070 -0.099 0.000 2.357 299 H HA -0.206 4.351 4.556 0.001 0.000 0.296 299 H C 2.238 177.472 175.328 -0.158 0.000 1.108 299 H CA 3.139 59.115 56.048 -0.121 0.000 1.273 299 H CB -0.306 29.465 29.762 0.014 0.000 1.367 299 H HN 0.086 nan 8.280 nan 0.000 0.498 300 K N -1.117 119.190 120.400 -0.154 0.000 2.044 300 K HA -0.048 4.272 4.320 0.000 0.000 0.204 300 K C 2.282 178.786 176.600 -0.160 0.000 1.049 300 K CA 1.465 57.661 56.287 -0.152 0.000 0.945 300 K CB 0.028 32.539 32.500 0.018 0.000 0.724 300 K HN 0.249 nan 8.250 nan 0.000 0.440 301 T N 1.414 115.909 114.554 -0.099 0.000 2.803 301 T HA -0.126 4.224 4.350 0.000 0.000 0.269 301 T C 2.006 176.574 174.700 -0.221 0.000 1.052 301 T CA 1.581 63.652 62.100 -0.049 0.000 1.136 301 T CB -0.266 68.724 68.868 0.203 0.000 0.864 301 T HN 0.187 nan 8.240 nan 0.000 0.467 302 V N 0.220 119.846 119.914 -0.480 0.000 2.323 302 V HA -0.051 4.070 4.120 0.000 0.000 0.244 302 V C 2.385 178.316 176.094 -0.270 0.000 1.041 302 V CA 1.220 63.253 62.300 -0.446 0.000 1.025 302 V CB -0.744 30.720 31.823 -0.599 0.000 0.656 302 V HN 0.252 nan 8.190 nan 0.000 0.451 303 R N 1.026 121.347 120.500 -0.298 0.000 2.080 303 R HA -0.064 4.276 4.340 0.000 0.000 0.236 303 R C 2.464 178.685 176.300 -0.132 0.000 1.137 303 R CA 2.035 58.007 56.100 -0.214 0.000 0.943 303 R CB -0.939 29.204 30.300 -0.261 0.000 0.846 303 R HN 0.649 nan 8.270 nan 0.000 0.431 304 G N -0.464 108.266 108.800 -0.117 0.000 2.539 304 G HA2 -0.073 3.888 3.960 0.000 0.000 0.215 304 G HA3 -0.073 3.888 3.960 0.000 0.000 0.215 304 G C 0.744 175.615 174.900 -0.048 0.000 1.141 304 G CA -0.078 44.983 45.100 -0.065 0.000 0.806 304 G HN 0.152 nan 8.290 nan 0.000 0.533 305 R N 0.159 120.628 120.500 -0.052 0.000 2.653 305 R HA 0.191 4.531 4.340 0.000 0.000 0.269 305 R C -2.143 174.146 176.300 -0.018 0.000 1.603 305 R CA -1.338 54.746 56.100 -0.026 0.000 1.671 305 R CB 1.780 32.070 30.300 -0.017 0.000 1.300 305 R HN 0.081 nan 8.270 nan 0.000 0.668 306 P HA -0.309 nan 4.420 nan 0.000 0.209 306 P C 1.260 178.579 177.300 0.032 0.000 1.167 306 P CA 1.427 64.514 63.100 -0.022 0.000 0.941 306 P CB 0.216 31.903 31.700 -0.022 0.000 0.787 307 K N -0.700 119.724 120.400 0.040 0.000 2.144 307 K HA -0.236 4.084 4.320 0.000 0.000 0.209 307 K C 1.971 178.636 176.600 0.109 0.000 1.047 307 K CA 1.593 57.920 56.287 0.067 0.000 0.927 307 K CB -0.760 31.770 32.500 0.049 0.000 0.716 307 K HN -0.019 nan 8.250 nan 0.000 0.454 308 L N 0.939 122.222 121.223 0.100 0.000 2.005 308 L HA -0.167 4.173 4.340 0.000 0.000 0.207 308 L C 2.357 179.405 176.870 0.297 0.000 1.072 308 L CA 2.438 57.365 54.840 0.146 0.000 0.744 308 L CB -0.913 41.189 42.059 0.071 0.000 0.895 308 L HN 0.337 nan 8.230 nan 0.000 0.433 309 S N -0.409 115.452 115.700 0.268 0.000 2.374 309 S HA -0.293 4.177 4.470 0.000 0.000 0.227 309 S C 2.151 177.088 174.600 0.562 0.000 1.037 309 S CA 1.513 59.946 58.200 0.389 0.000 1.024 309 S CB -0.761 62.364 63.200 -0.124 0.000 0.861 309 S HN 0.563 nan 8.310 nan 0.000 0.456 310 R N 1.260 121.974 120.500 0.356 0.000 2.070 310 R HA -0.006 4.335 4.340 0.000 0.000 0.233 310 R C 2.563 179.107 176.300 0.407 0.000 1.137 310 R CA 1.616 57.928 56.100 0.354 0.000 0.945 310 R CB -0.367 30.052 30.300 0.197 0.000 0.845 310 R HN 0.404 nan 8.270 nan 0.000 0.430 311 K N 0.322 120.929 120.400 0.345 0.000 2.103 311 K HA -0.206 4.114 4.320 0.000 0.000 0.207 311 K C 1.641 178.516 176.600 0.458 0.000 1.048 311 K CA 1.328 57.810 56.287 0.325 0.000 0.930 311 K CB -0.456 32.191 32.500 0.245 0.000 0.716 311 K HN 0.215 nan 8.250 nan 0.000 0.444 312 W N 0.461 121.965 121.300 0.340 0.000 2.354 312 W HA -0.204 4.457 4.660 0.001 0.000 0.315 312 W C 2.018 178.760 176.519 0.371 0.000 1.206 312 W CA 1.580 59.162 57.345 0.395 0.000 1.290 312 W CB -1.360 28.413 29.460 0.522 0.000 1.152 312 W HN 0.255 nan 8.180 nan 0.000 0.489 313 Y N 1.211 121.770 120.300 0.432 0.000 2.081 313 Y HA -0.347 4.203 4.550 0.000 0.000 0.280 313 Y C 2.874 178.821 175.900 0.078 0.000 1.163 313 Y CA 3.274 61.446 58.100 0.120 0.000 1.135 313 Y CB -0.772 37.827 38.460 0.231 0.000 0.970 313 Y HN -0.104 nan 8.280 nan 0.000 0.498 314 R N -0.255 120.457 120.500 0.354 0.000 2.115 314 R HA -0.235 4.105 4.340 0.000 0.000 0.239 314 R C 2.016 178.351 176.300 0.058 0.000 1.133 314 R CA 2.257 58.481 56.100 0.208 0.000 0.935 314 R CB -0.462 29.974 30.300 0.228 0.000 0.853 314 R HN 0.373 nan 8.270 nan 0.000 0.433 315 I N 0.785 121.429 120.570 0.122 0.000 2.394 315 I HA -0.207 3.963 4.170 0.000 0.000 0.251 315 I C 2.249 178.331 176.117 -0.059 0.000 1.136 315 I CA 1.149 62.501 61.300 0.087 0.000 1.425 315 I CB -0.925 37.215 38.000 0.234 0.000 1.079 315 I HN 0.268 nan 8.210 nan 0.000 0.425 316 L N 0.455 121.591 121.223 -0.144 0.000 2.027 316 L HA -0.203 4.137 4.340 0.000 0.000 0.206 316 L C 2.574 179.207 176.870 -0.395 0.000 1.074 316 L CA 1.245 55.881 54.840 -0.339 0.000 0.745 316 L CB -0.528 41.230 42.059 -0.502 0.000 0.898 316 L HN 0.162 nan 8.230 nan 0.000 0.433 317 K N -0.565 119.551 120.400 -0.473 0.000 2.173 317 K HA -0.254 4.067 4.320 0.000 0.000 0.207 317 K C 2.244 178.684 176.600 -0.266 0.000 1.046 317 K CA 1.365 57.399 56.287 -0.422 0.000 0.929 317 K CB 0.145 32.387 32.500 -0.431 0.000 0.720 317 K HN 0.218 nan 8.250 nan 0.000 0.453 318 Q N 0.256 119.926 119.800 -0.217 0.000 2.033 318 Q HA -0.083 4.257 4.340 0.000 0.000 0.196 318 Q C 1.905 177.766 176.000 -0.232 0.000 0.970 318 Q CA 1.302 57.004 55.803 -0.170 0.000 0.828 318 Q CB 0.036 28.712 28.738 -0.103 0.000 0.895 318 Q HN 0.351 nan 8.270 nan 0.000 0.440 319 E N -0.342 119.664 120.200 -0.324 0.000 2.170 319 E HA -0.024 4.326 4.350 0.000 0.000 0.191 319 E C 0.255 176.413 176.600 -0.737 0.000 0.981 319 E CA 0.622 56.716 56.400 -0.509 0.000 0.830 319 E CB 0.311 29.597 29.700 -0.689 0.000 0.775 319 E HN 0.382 nan 8.360 nan 0.000 0.470 320 H N -0.551 118.261 119.070 -0.431 0.000 2.439 320 H HA 0.198 4.755 4.556 0.000 0.000 0.228 320 H C -1.923 173.182 175.328 -0.372 0.000 1.423 320 H CA -1.585 54.231 56.048 -0.388 0.000 1.386 320 H CB 1.325 30.810 29.762 -0.462 0.000 1.641 320 H HN -0.062 nan 8.280 nan 0.000 0.508 321 P HA -0.234 nan 4.420 nan 0.000 0.219 321 P C 1.237 178.413 177.300 -0.207 0.000 1.158 321 P CA 1.592 64.561 63.100 -0.217 0.000 0.895 321 P CB 0.518 32.118 31.700 -0.165 0.000 0.792 322 E N -1.231 118.866 120.200 -0.171 0.000 2.265 322 E HA -0.103 4.248 4.350 0.000 0.000 0.196 322 E C 1.875 178.343 176.600 -0.219 0.000 0.996 322 E CA 0.718 57.025 56.400 -0.155 0.000 0.832 322 E CB -0.731 28.900 29.700 -0.115 0.000 0.756 322 E HN 0.275 nan 8.360 nan 0.000 0.491 323 L N -0.436 120.589 121.223 -0.331 0.000 2.209 323 L HA 0.052 4.392 4.340 0.000 0.000 0.207 323 L C 2.271 178.859 176.870 -0.469 0.000 1.094 323 L CA 0.715 55.237 54.840 -0.530 0.000 0.790 323 L CB -0.318 41.216 42.059 -0.875 0.000 0.932 323 L HN 0.171 nan 8.230 nan 0.000 0.447 324 A N -0.006 122.537 122.820 -0.462 0.000 1.898 324 A HA -0.123 4.197 4.320 0.000 0.000 0.216 324 A C 2.273 179.749 177.584 -0.180 0.000 1.181 324 A CA 1.494 53.229 52.037 -0.504 0.000 0.620 324 A CB -0.664 17.934 19.000 -0.670 0.000 0.819 324 A HN 0.179 nan 8.150 nan 0.000 0.442 325 V N 0.156 119.979 119.914 -0.151 0.000 2.343 325 V HA -0.221 3.900 4.120 0.000 0.000 0.247 325 V C 2.459 178.524 176.094 -0.049 0.000 1.051 325 V CA 1.675 63.937 62.300 -0.063 0.000 1.036 325 V CB -0.919 30.865 31.823 -0.064 0.000 0.654 325 V HN 0.535 nan 8.190 nan 0.000 0.451 326 L N 0.881 122.052 121.223 -0.086 0.000 1.990 326 L HA -0.211 4.129 4.340 0.000 0.000 0.213 326 L C 2.598 179.451 176.870 -0.029 0.000 1.072 326 L CA 2.752 57.572 54.840 -0.034 0.000 0.755 326 L CB -1.636 40.407 42.059 -0.026 0.000 0.889 326 L HN 0.324 nan 8.230 nan 0.000 0.432 327 A N -0.259 122.466 122.820 -0.158 0.000 1.849 327 A HA -0.274 4.047 4.320 0.000 0.000 0.217 327 A C 1.919 179.505 177.584 0.003 0.000 1.202 327 A CA 2.096 53.925 52.037 -0.348 0.000 0.629 327 A CB -1.012 17.476 19.000 -0.853 0.000 0.834 327 A HN 0.570 nan 8.150 nan 0.000 0.447 328 D N -0.279 120.155 120.400 0.057 0.000 2.133 328 D HA -0.189 4.451 4.640 0.000 0.000 0.192 328 D C 2.211 178.558 176.300 0.077 0.000 1.001 328 D CA 1.744 55.794 54.000 0.084 0.000 0.844 328 D CB -0.791 40.058 40.800 0.082 0.000 0.944 328 D HN 0.457 nan 8.370 nan 0.000 0.447 329 S N 0.058 115.791 115.700 0.055 0.000 2.368 329 S HA -0.206 4.265 4.470 0.000 0.000 0.226 329 S C 2.080 176.726 174.600 0.078 0.000 1.044 329 S CA 1.948 60.180 58.200 0.054 0.000 1.062 329 S CB -0.491 62.732 63.200 0.038 0.000 0.931 329 S HN 0.190 nan 8.310 nan 0.000 0.440 330 V N 1.503 121.482 119.914 0.110 0.000 2.591 330 V HA -0.042 4.078 4.120 0.000 0.000 0.249 330 V C 1.810 178.008 176.094 0.174 0.000 1.053 330 V CA 2.273 64.659 62.300 0.143 0.000 1.068 330 V CB -0.798 31.139 31.823 0.191 0.000 0.689 330 V HN 0.481 nan 8.190 nan 0.000 0.462 331 D N 0.345 120.872 120.400 0.213 0.000 2.123 331 D HA -0.143 4.497 4.640 0.000 0.000 0.196 331 D C 1.991 178.365 176.300 0.122 0.000 0.992 331 D CA 1.878 55.997 54.000 0.199 0.000 0.833 331 D CB -0.093 40.834 40.800 0.212 0.000 0.954 331 D HN 0.459 nan 8.370 nan 0.000 0.455 332 L N 0.085 121.366 121.223 0.097 0.000 2.307 332 L HA 0.029 4.369 4.340 0.000 0.000 0.211 332 L C 2.195 179.101 176.870 0.060 0.000 1.099 332 L CA 0.143 55.024 54.840 0.067 0.000 0.816 332 L CB -0.208 41.884 42.059 0.054 0.000 0.952 332 L HN -0.098 nan 8.230 nan 0.000 0.455 333 Q N 1.125 120.965 119.800 0.066 0.000 2.615 333 Q HA -0.115 4.225 4.340 0.000 0.000 0.220 333 Q C 0.150 176.178 176.000 0.047 0.000 0.981 333 Q CA 0.543 56.377 55.803 0.053 0.000 0.939 333 Q CB 0.110 28.882 28.738 0.056 0.000 0.982 333 Q HN 0.517 nan 8.270 nan 0.000 0.550 334 E N 0.000 120.232 120.200 0.053 0.000 2.725 334 E HA 0.000 4.350 4.350 0.000 0.000 0.291 334 E CA 0.000 56.427 56.400 0.046 0.000 0.976 334 E CB 0.000 29.734 29.700 0.057 0.000 0.812 334 E HN 0.000 nan 8.360 nan 0.000 0.440