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 2co0_1_C DATA FIRST_RESID 31 DATA SEQUENCE VKPNYALMFT LAGHTKAVSS VKFSPNGEWL ASSSADKLIK IWGAYDGKFE DATA SEQUENCE KTISGHKLGI SDVAWSSDSN LLVSASDDKT LKIWDVSSGK CLKTLKGHSN DATA SEQUENCE YVFCCNFNPQ SNLIVSGSFD ESVRIWDVKT GMCLKTLPAH SDPVSAVHFN DATA SEQUENCE RDGSLIVSSS YDGLCRIWDT ASGQCLKTLI DDDNPPVSFV KFSPNGKYIL DATA SEQUENCE AATLDNTLKL WDYSKGKCLK TYTGHKNEKY CIFANFSVTG GKWIVSGSED DATA SEQUENCE NMVYIWNLQT KEIVQKLQGH TDVVISTACH PTENIIASAA LENDKTIKLW DATA SEQUENCE KSDC 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 31 V HA 0.000 nan 4.120 nan 0.000 0.244 31 V C 0.000 176.258 176.094 0.272 0.000 1.182 31 V CA 0.000 62.420 62.300 0.200 0.000 1.235 31 V CB 0.000 31.964 31.823 0.236 0.000 1.184 32 K N 3.967 124.446 120.400 0.131 0.000 2.427 32 K HA 0.670 4.992 4.320 0.003 0.000 0.252 32 K C -2.807 173.727 176.600 -0.110 0.000 0.931 32 K CA -1.689 54.559 56.287 -0.065 0.000 0.793 32 K CB 3.378 35.817 32.500 -0.103 0.000 1.211 32 K HN 0.522 nan 8.250 nan 0.000 0.426 33 P HA 0.058 nan 4.420 nan 0.000 0.273 33 P C -0.885 176.301 177.300 -0.189 0.000 1.250 33 P CA -0.292 62.675 63.100 -0.221 0.000 0.793 33 P CB 0.493 31.988 31.700 -0.341 0.000 1.011 34 N N -0.357 118.219 118.700 -0.208 0.000 2.646 34 N HA 0.069 4.810 4.740 0.003 0.000 0.303 34 N C -0.963 174.472 175.510 -0.124 0.000 1.921 34 N CA -0.552 52.417 53.050 -0.134 0.000 0.872 34 N CB -0.887 37.538 38.487 -0.103 0.000 1.327 34 N HN 0.219 nan 8.380 nan 0.000 0.492 35 Y N 1.449 121.706 120.300 -0.072 0.000 2.712 35 Y HA 0.295 4.846 4.550 0.002 0.000 0.333 35 Y C 1.001 176.965 175.900 0.108 0.000 1.225 35 Y CA 0.323 58.434 58.100 0.018 0.000 1.499 35 Y CB 0.672 39.107 38.460 -0.041 0.000 1.288 35 Y HN 0.447 nan 8.280 nan 0.000 0.575 36 A N 4.027 127.030 122.820 0.305 0.000 2.393 36 A HA 0.538 4.860 4.320 0.003 0.000 0.306 36 A C -1.383 176.309 177.584 0.180 0.000 1.050 36 A CA -0.963 51.216 52.037 0.237 0.000 0.724 36 A CB 0.993 20.028 19.000 0.058 0.000 1.248 36 A HN 0.691 nan 8.150 nan 0.000 0.424 37 L N 2.375 123.600 121.223 0.003 0.000 2.628 37 L HA 0.115 4.457 4.340 0.003 0.000 0.274 37 L C 0.961 177.597 176.870 -0.390 0.000 1.209 37 L CA 0.957 55.481 54.840 -0.526 0.000 0.930 37 L CB 0.001 41.678 42.059 -0.637 0.000 1.183 37 L HN 0.923 nan 8.230 nan 0.000 0.492 38 M N 3.872 123.174 119.600 -0.497 0.000 2.906 38 M HA 0.316 4.798 4.480 0.003 0.000 0.252 38 M C -0.711 175.142 176.300 -0.745 0.000 1.359 38 M CA 0.494 55.392 55.300 -0.670 0.000 1.239 38 M CB 0.517 32.633 32.600 -0.807 0.000 1.229 38 M HN 0.452 nan 8.290 nan 0.000 0.547 39 F N -0.377 119.452 119.950 -0.202 0.000 2.588 39 F HA 0.463 4.992 4.527 0.003 0.000 0.310 39 F C -0.615 175.031 175.800 -0.257 0.000 1.082 39 F CA -1.145 56.752 58.000 -0.172 0.000 0.929 39 F CB 1.799 40.747 39.000 -0.086 0.000 1.254 39 F HN -0.263 nan 8.300 nan 0.000 0.455 40 T N 3.885 118.437 114.554 -0.004 0.000 2.815 40 T HA 0.609 4.961 4.350 0.003 0.000 0.289 40 T C -0.641 173.994 174.700 -0.108 0.000 1.000 40 T CA -0.528 61.501 62.100 -0.118 0.000 0.958 40 T CB 0.533 69.324 68.868 -0.128 0.000 0.944 40 T HN 0.343 nan 8.240 nan 0.000 0.442 41 L N 2.965 124.053 121.223 -0.226 0.000 2.262 41 L HA 0.779 5.121 4.340 0.003 0.000 0.288 41 L C 0.350 177.050 176.870 -0.284 0.000 1.035 41 L CA -0.996 53.606 54.840 -0.398 0.000 0.820 41 L CB 0.852 42.275 42.059 -1.060 0.000 1.204 41 L HN 0.614 nan 8.230 nan 0.000 0.424 42 A N 1.927 124.721 122.820 -0.043 0.000 2.325 42 A HA 0.915 5.237 4.320 0.003 0.000 0.333 42 A C 0.701 178.407 177.584 0.204 0.000 1.155 42 A CA 0.391 52.465 52.037 0.062 0.000 0.814 42 A CB 1.601 20.620 19.000 0.032 0.000 1.206 42 A HN 0.894 nan 8.150 nan 0.000 0.482 43 G N -0.152 108.745 108.800 0.162 0.000 3.859 43 G HA2 0.014 3.975 3.960 0.003 0.000 0.198 43 G HA3 0.014 3.975 3.960 0.003 0.000 0.198 43 G C 0.096 174.992 174.900 -0.007 0.000 0.972 43 G CA -0.374 44.756 45.100 0.049 0.000 0.882 43 G HN 0.756 nan 8.290 nan 0.000 0.364 44 H N 1.967 121.132 119.070 0.159 0.000 2.848 44 H HA 0.284 4.841 4.556 0.003 0.000 0.341 44 H C 1.678 177.030 175.328 0.040 0.000 1.060 44 H CA 1.337 57.440 56.048 0.092 0.000 1.444 44 H CB 1.617 31.442 29.762 0.105 0.000 1.446 44 H HN 0.341 nan 8.280 nan 0.000 0.583 45 T N 0.318 114.960 114.554 0.145 0.000 3.107 45 T HA 0.170 4.522 4.350 0.003 0.000 0.249 45 T C 0.542 175.278 174.700 0.060 0.000 1.096 45 T CA 0.138 62.282 62.100 0.073 0.000 1.012 45 T CB 0.641 69.532 68.868 0.038 0.000 0.977 45 T HN 0.407 nan 8.240 nan 0.000 0.527 46 K N 0.168 120.611 120.400 0.072 0.000 2.469 46 K HA 0.718 5.039 4.320 0.003 0.000 0.268 46 K C -0.778 175.821 176.600 -0.003 0.000 1.027 46 K CA -1.166 55.135 56.287 0.024 0.000 0.893 46 K CB 1.611 34.115 32.500 0.006 0.000 1.460 46 K HN 0.067 nan 8.250 nan 0.000 0.449 47 A N 1.089 123.889 122.820 -0.033 0.000 2.587 47 A HA 0.126 4.448 4.320 0.003 0.000 0.235 47 A C 0.194 177.701 177.584 -0.128 0.000 1.044 47 A CA 0.003 51.998 52.037 -0.070 0.000 0.754 47 A CB -0.240 18.715 19.000 -0.075 0.000 0.968 47 A HN 0.348 nan 8.150 nan 0.000 0.509 48 V N 3.011 122.832 119.914 -0.155 0.000 2.649 48 V HA 0.297 4.419 4.120 0.003 0.000 0.292 48 V C 1.410 177.398 176.094 -0.177 0.000 1.055 48 V CA 0.676 62.831 62.300 -0.242 0.000 1.023 48 V CB 1.421 33.129 31.823 -0.191 0.000 0.992 48 V HN 1.226 nan 8.190 nan 0.000 0.480 49 S N 1.266 116.861 115.700 -0.176 0.000 2.514 49 S HA 0.239 4.711 4.470 0.003 0.000 0.223 49 S C 0.610 175.186 174.600 -0.040 0.000 1.046 49 S CA 0.357 58.501 58.200 -0.093 0.000 0.914 49 S CB 0.518 63.655 63.200 -0.104 0.000 0.807 49 S HN 0.812 nan 8.310 nan 0.000 0.497 50 S N 0.386 116.003 115.700 -0.139 0.000 2.542 50 S HA 0.578 5.050 4.470 0.003 0.000 0.276 50 S C -1.541 172.901 174.600 -0.264 0.000 1.148 50 S CA -0.329 57.700 58.200 -0.285 0.000 0.886 50 S CB 1.445 64.492 63.200 -0.256 0.000 1.109 50 S HN 1.018 nan 8.310 nan 0.000 0.458 51 V N 1.759 121.460 119.914 -0.354 0.000 2.656 51 V HA 0.872 4.994 4.120 0.003 0.000 0.307 51 V C -1.211 174.751 176.094 -0.220 0.000 1.051 51 V CA -0.769 61.395 62.300 -0.227 0.000 0.893 51 V CB 1.828 33.511 31.823 -0.233 0.000 0.999 51 V HN 0.776 nan 8.190 nan 0.000 0.426 52 K N 3.650 124.021 120.400 -0.048 0.000 2.535 52 K HA 0.557 4.879 4.320 0.003 0.000 0.250 52 K C -1.471 175.274 176.600 0.241 0.000 0.948 52 K CA -0.281 56.083 56.287 0.128 0.000 0.796 52 K CB 2.465 35.164 32.500 0.331 0.000 1.216 52 K HN 0.668 nan 8.250 nan 0.000 0.432 53 F N 1.395 121.416 119.950 0.119 0.000 2.418 53 F HA 0.112 4.641 4.527 0.003 0.000 0.341 53 F C 1.477 176.961 175.800 -0.527 0.000 1.120 53 F CA 0.101 58.028 58.000 -0.122 0.000 1.232 53 F CB 0.829 39.693 39.000 -0.228 0.000 1.175 53 F HN 0.390 nan 8.300 nan 0.000 0.569 54 S N 2.522 117.740 115.700 -0.802 0.000 2.580 54 S HA 0.229 4.700 4.470 0.003 0.000 0.274 54 S C -2.055 172.203 174.600 -0.570 0.000 1.329 54 S CA -1.119 56.199 58.200 -1.470 0.000 1.036 54 S CB 1.216 63.457 63.200 -1.599 0.000 0.919 54 S HN 0.370 nan 8.310 nan 0.000 0.515 55 P HA -0.170 nan 4.420 nan 0.000 0.216 55 P C 0.949 178.153 177.300 -0.160 0.000 1.150 55 P CA 1.430 64.439 63.100 -0.152 0.000 0.843 55 P CB -0.225 31.448 31.700 -0.045 0.000 0.787 56 N N -1.163 117.431 118.700 -0.176 0.000 2.521 56 N HA 0.028 4.770 4.740 0.003 0.000 0.188 56 N C 1.265 176.679 175.510 -0.159 0.000 1.146 56 N CA 0.948 53.924 53.050 -0.124 0.000 0.893 56 N CB -1.375 37.065 38.487 -0.079 0.000 0.975 56 N HN 0.160 nan 8.380 nan 0.000 0.451 57 G N 0.119 108.746 108.800 -0.288 0.000 2.196 57 G HA2 -0.427 3.535 3.960 0.003 0.000 0.268 57 G HA3 -0.427 3.535 3.960 0.003 0.000 0.268 57 G C 0.683 175.378 174.900 -0.341 0.000 0.975 57 G CA 0.700 45.562 45.100 -0.397 0.000 0.648 57 G HN 0.579 nan 8.290 nan 0.000 0.538 58 E N -1.327 118.614 120.200 -0.432 0.000 2.250 58 E HA 0.176 4.527 4.350 0.003 0.000 0.192 58 E C 0.750 176.805 176.600 -0.909 0.000 0.986 58 E CA 0.150 56.104 56.400 -0.744 0.000 0.849 58 E CB 0.184 29.297 29.700 -0.978 0.000 0.797 58 E HN 0.694 nan 8.360 nan 0.000 0.482 59 W N -0.105 121.105 121.300 -0.150 0.000 2.929 59 W HA 0.535 5.197 4.660 0.003 0.000 0.345 59 W C -1.098 175.459 176.519 0.062 0.000 1.151 59 W CA -1.152 56.179 57.345 -0.022 0.000 1.111 59 W CB 0.930 30.412 29.460 0.037 0.000 1.449 59 W HN -0.197 nan 8.180 nan 0.000 0.572 60 L N 1.963 123.508 121.223 0.535 0.000 2.438 60 L HA 0.874 5.216 4.340 0.003 0.000 0.270 60 L C -0.830 176.391 176.870 0.586 0.000 0.972 60 L CA -0.601 54.462 54.840 0.372 0.000 0.831 60 L CB 1.360 43.470 42.059 0.084 0.000 1.273 60 L HN 0.534 nan 8.230 nan 0.000 0.405 61 A N 3.064 126.236 122.820 0.586 0.000 2.324 61 A HA 0.899 5.220 4.320 0.003 0.000 0.330 61 A C -0.620 177.103 177.584 0.231 0.000 1.165 61 A CA -0.022 52.222 52.037 0.345 0.000 0.813 61 A CB 1.270 20.268 19.000 -0.003 0.000 1.197 61 A HN 0.897 nan 8.150 nan 0.000 0.484 62 S N 0.785 116.644 115.700 0.266 0.000 2.536 62 S HA 0.805 5.277 4.470 0.003 0.000 0.287 62 S C -0.345 174.333 174.600 0.131 0.000 1.101 62 S CA -0.061 58.274 58.200 0.225 0.000 0.950 62 S CB 1.502 64.987 63.200 0.475 0.000 1.056 62 S HN 1.624 nan 8.310 nan 0.000 0.481 63 S N 1.089 116.763 115.700 -0.045 0.000 2.607 63 S HA 0.897 5.369 4.470 0.003 0.000 0.303 63 S C -0.340 174.092 174.600 -0.280 0.000 1.086 63 S CA -0.655 57.480 58.200 -0.108 0.000 0.995 63 S CB 1.540 64.678 63.200 -0.103 0.000 1.084 63 S HN 1.321 nan 8.310 nan 0.000 0.507 64 S N -0.325 115.221 115.700 -0.257 0.000 2.625 64 S HA 0.656 5.128 4.470 0.003 0.000 0.271 64 S C 0.587 175.099 174.600 -0.147 0.000 1.161 64 S CA -0.199 57.814 58.200 -0.311 0.000 0.820 64 S CB 0.920 63.774 63.200 -0.577 0.000 1.137 64 S HN 1.453 nan 8.310 nan 0.000 0.470 65 A N 1.141 123.888 122.820 -0.121 0.000 2.172 65 A HA 0.041 4.363 4.320 0.003 0.000 0.216 65 A C 1.173 178.732 177.584 -0.041 0.000 1.154 65 A CA 1.680 53.668 52.037 -0.081 0.000 0.701 65 A CB -0.880 18.079 19.000 -0.067 0.000 0.789 65 A HN 0.890 nan 8.150 nan 0.000 0.465 66 D N -0.993 119.401 120.400 -0.010 0.000 2.338 66 D HA -0.017 4.624 4.640 0.003 0.000 0.239 66 D C 0.541 176.865 176.300 0.039 0.000 1.095 66 D CA 0.299 54.319 54.000 0.034 0.000 0.888 66 D CB -0.541 40.316 40.800 0.094 0.000 0.899 66 D HN 0.460 nan 8.370 nan 0.000 0.525 67 K N -1.377 119.034 120.400 0.018 0.000 3.407 67 K HA -0.174 4.148 4.320 0.003 0.000 0.312 67 K C -0.340 176.299 176.600 0.064 0.000 1.302 67 K CA 0.620 56.933 56.287 0.045 0.000 0.931 67 K CB -1.777 30.761 32.500 0.063 0.000 1.257 67 K HN 0.346 nan 8.250 nan 0.000 0.454 68 L N 0.768 122.029 121.223 0.063 0.000 2.322 68 L HA 0.629 4.971 4.340 0.003 0.000 0.269 68 L C 0.225 177.130 176.870 0.059 0.000 1.012 68 L CA -1.205 53.662 54.840 0.045 0.000 0.815 68 L CB 1.558 43.658 42.059 0.068 0.000 1.295 68 L HN -0.023 nan 8.230 nan 0.000 0.438 69 I N 1.510 122.025 120.570 -0.092 0.000 2.433 69 I HA 0.397 4.569 4.170 0.003 0.000 0.292 69 I C -0.539 175.482 176.117 -0.161 0.000 1.001 69 I CA -0.612 60.608 61.300 -0.134 0.000 1.119 69 I CB 1.995 39.750 38.000 -0.408 0.000 1.289 69 I HN 0.503 nan 8.210 nan 0.000 0.438 70 K N 6.119 126.479 120.400 -0.067 0.000 2.375 70 K HA 0.655 4.976 4.320 0.003 0.000 0.249 70 K C -1.313 175.057 176.600 -0.383 0.000 0.942 70 K CA -0.849 55.249 56.287 -0.316 0.000 0.806 70 K CB 2.752 35.015 32.500 -0.395 0.000 1.227 70 K HN 0.318 nan 8.250 nan 0.000 0.430 71 I N 2.121 122.274 120.570 -0.696 0.000 2.433 71 I HA 0.422 4.593 4.170 0.003 0.000 0.292 71 I C -1.036 174.747 176.117 -0.557 0.000 1.001 71 I CA -0.789 60.262 61.300 -0.415 0.000 1.119 71 I CB 0.909 38.658 38.000 -0.418 0.000 1.289 71 I HN 0.595 nan 8.210 nan 0.000 0.438 72 W N 3.113 124.442 121.300 0.049 0.000 2.962 72 W HA 0.689 5.351 4.660 0.004 0.000 0.341 72 W C 0.432 177.132 176.519 0.301 0.000 1.155 72 W CA -1.197 56.207 57.345 0.098 0.000 1.165 72 W CB 0.944 30.463 29.460 0.100 0.000 1.435 72 W HN 0.631 nan 8.180 nan 0.000 0.546 73 G N 0.493 109.587 108.800 0.490 0.000 2.364 73 G HA2 0.431 4.393 3.960 0.003 0.000 0.267 73 G HA3 0.431 4.393 3.960 0.003 0.000 0.267 73 G C 0.649 175.667 174.900 0.195 0.000 1.233 73 G CA 0.078 45.381 45.100 0.339 0.000 0.885 73 G HN 0.789 nan 8.290 nan 0.000 0.490 74 A N 2.758 125.613 122.820 0.059 0.000 1.969 74 A HA 0.023 4.344 4.320 0.003 0.000 0.218 74 A C 1.673 179.275 177.584 0.030 0.000 1.169 74 A CA 1.041 53.121 52.037 0.072 0.000 0.635 74 A CB -0.242 18.755 19.000 -0.005 0.000 0.810 74 A HN 0.716 nan 8.150 nan 0.000 0.445 75 Y N 0.169 120.579 120.300 0.185 0.000 2.510 75 Y HA 0.088 4.640 4.550 0.003 0.000 0.273 75 Y C 1.233 177.293 175.900 0.267 0.000 1.119 75 Y CA 0.563 58.779 58.100 0.194 0.000 1.286 75 Y CB 0.099 38.593 38.460 0.057 0.000 1.061 75 Y HN 0.578 nan 8.280 nan 0.000 0.542 76 D N -3.066 117.410 120.400 0.127 0.000 2.500 76 D HA 0.197 4.839 4.640 0.003 0.000 0.217 76 D C 1.747 177.479 176.300 -0.947 0.000 1.159 76 D CA 0.404 54.218 54.000 -0.310 0.000 0.828 76 D CB -0.184 40.558 40.800 -0.097 0.000 1.039 76 D HN 0.121 nan 8.370 nan 0.000 0.512 77 G N 1.401 109.878 108.800 -0.537 0.000 2.244 77 G HA2 -0.412 3.550 3.960 0.003 0.000 0.274 77 G HA3 -0.412 3.550 3.960 0.003 0.000 0.274 77 G C 0.253 175.101 174.900 -0.087 0.000 1.002 77 G CA 0.740 45.635 45.100 -0.342 0.000 0.740 77 G HN 0.678 nan 8.290 nan 0.000 0.516 78 K N 0.030 120.420 120.400 -0.018 0.000 2.339 78 K HA 0.421 4.743 4.320 0.003 0.000 0.286 78 K C 0.400 177.178 176.600 0.296 0.000 1.050 78 K CA -1.003 55.359 56.287 0.125 0.000 0.956 78 K CB 0.118 32.656 32.500 0.062 0.000 0.990 78 K HN 0.083 nan 8.250 nan 0.000 0.475 79 F N 3.801 123.876 119.950 0.209 0.000 2.607 79 F HA -0.053 4.475 4.527 0.003 0.000 0.374 79 F C 0.991 176.732 175.800 -0.098 0.000 1.104 79 F CA 0.570 58.575 58.000 0.008 0.000 1.296 79 F CB 0.991 39.918 39.000 -0.123 0.000 1.085 79 F HN 0.842 nan 8.300 nan 0.000 0.584 80 E N 3.872 123.389 120.200 -1.137 0.000 2.280 80 E HA 0.199 4.551 4.350 0.003 0.000 0.197 80 E C -0.758 175.181 176.600 -1.102 0.000 0.913 80 E CA 0.745 56.649 56.400 -0.827 0.000 0.995 80 E CB 0.250 29.611 29.700 -0.565 0.000 0.991 80 E HN 0.645 nan 8.360 nan 0.000 0.484 81 K N -1.957 117.575 120.400 -1.446 0.000 2.615 81 K HA 0.509 4.831 4.320 0.003 0.000 0.291 81 K C -1.403 174.801 176.600 -0.659 0.000 1.017 81 K CA -0.873 54.888 56.287 -0.877 0.000 0.882 81 K CB 1.443 33.641 32.500 -0.503 0.000 1.522 81 K HN -0.116 nan 8.250 nan 0.000 0.412 82 T N 1.431 115.835 114.554 -0.249 0.000 2.829 82 T HA 0.547 4.899 4.350 0.003 0.000 0.280 82 T C -0.558 173.996 174.700 -0.244 0.000 0.999 82 T CA -0.682 61.310 62.100 -0.180 0.000 0.983 82 T CB 0.554 69.394 68.868 -0.046 0.000 0.968 82 T HN 0.423 nan 8.240 nan 0.000 0.446 83 I N 3.226 123.598 120.570 -0.330 0.000 2.410 83 I HA 0.404 4.575 4.170 0.003 0.000 0.286 83 I C 0.296 176.129 176.117 -0.473 0.000 1.009 83 I CA -0.571 60.453 61.300 -0.461 0.000 1.111 83 I CB 1.594 39.143 38.000 -0.752 0.000 1.262 83 I HN 0.673 nan 8.210 nan 0.000 0.443 84 S N 3.317 118.853 115.700 -0.273 0.000 2.648 84 S HA 0.948 5.420 4.470 0.003 0.000 0.305 84 S C 0.265 174.939 174.600 0.123 0.000 1.094 84 S CA 0.082 58.220 58.200 -0.104 0.000 0.983 84 S CB 2.467 65.651 63.200 -0.028 0.000 1.101 84 S HN 0.937 nan 8.310 nan 0.000 0.514 85 G N -0.164 108.759 108.800 0.206 0.000 3.819 85 G HA2 0.026 3.988 3.960 0.003 0.000 0.210 85 G HA3 0.026 3.988 3.960 0.003 0.000 0.210 85 G C -0.172 174.812 174.900 0.139 0.000 1.018 85 G CA -0.549 44.702 45.100 0.252 0.000 0.882 85 G HN 0.755 nan 8.290 nan 0.000 0.377 86 H N 1.510 120.729 119.070 0.249 0.000 2.948 86 H HA 0.246 4.804 4.556 0.003 0.000 0.351 86 H C 0.919 176.295 175.328 0.080 0.000 1.079 86 H CA 0.797 56.932 56.048 0.145 0.000 1.407 86 H CB 1.211 31.057 29.762 0.140 0.000 1.373 86 H HN 0.301 nan 8.280 nan 0.000 0.605 87 K N 2.013 122.536 120.400 0.204 0.000 2.352 87 K HA 0.228 4.550 4.320 0.003 0.000 0.194 87 K C 0.354 177.003 176.600 0.082 0.000 1.038 87 K CA 0.393 56.748 56.287 0.113 0.000 1.023 87 K CB 0.865 33.416 32.500 0.085 0.000 0.840 87 K HN 0.309 nan 8.250 nan 0.000 0.519 88 L N -0.860 120.410 121.223 0.079 0.000 2.301 88 L HA 0.407 4.749 4.340 0.003 0.000 0.249 88 L C 0.405 177.253 176.870 -0.038 0.000 1.069 88 L CA -1.365 53.481 54.840 0.010 0.000 0.865 88 L CB 1.169 43.223 42.059 -0.007 0.000 1.467 88 L HN -0.039 nan 8.230 nan 0.000 0.419 89 G N 0.478 109.224 108.800 -0.089 0.000 2.562 89 G HA2 0.308 4.269 3.960 0.003 0.000 0.233 89 G HA3 0.308 4.269 3.960 0.003 0.000 0.233 89 G C -0.554 174.241 174.900 -0.175 0.000 1.266 89 G CA -0.164 44.864 45.100 -0.120 0.000 0.852 89 G HN 0.349 nan 8.290 nan 0.000 0.581 90 I N 0.755 121.221 120.570 -0.174 0.000 2.404 90 I HA 0.162 4.334 4.170 0.003 0.000 0.293 90 I C 0.809 176.814 176.117 -0.185 0.000 0.992 90 I CA -0.467 60.701 61.300 -0.220 0.000 1.149 90 I CB 2.136 40.021 38.000 -0.192 0.000 1.315 90 I HN 0.455 nan 8.210 nan 0.000 0.446 91 S N 2.559 118.138 115.700 -0.203 0.000 2.503 91 S HA 0.101 4.573 4.470 0.003 0.000 0.215 91 S C -0.070 174.423 174.600 -0.178 0.000 1.003 91 S CA 0.210 58.255 58.200 -0.258 0.000 0.910 91 S CB -0.055 62.864 63.200 -0.469 0.000 0.790 91 S HN 0.763 nan 8.310 nan 0.000 0.514 92 D N -0.284 120.059 120.400 -0.095 0.000 2.683 92 D HA 0.424 5.065 4.640 0.003 0.000 0.246 92 D C -1.533 174.774 176.300 0.010 0.000 1.238 92 D CA -0.400 53.609 54.000 0.014 0.000 0.759 92 D CB 1.781 42.638 40.800 0.095 0.000 1.349 92 D HN 0.013 nan 8.370 nan 0.000 0.426 93 V N -1.245 118.685 119.914 0.026 0.000 3.147 93 V HA 1.082 5.204 4.120 0.003 0.000 0.306 93 V C -1.174 174.961 176.094 0.069 0.000 1.209 93 V CA -0.567 61.741 62.300 0.013 0.000 1.023 93 V CB 1.246 33.022 31.823 -0.079 0.000 1.059 93 V HN 0.993 nan 8.190 nan 0.000 0.435 94 A N 1.499 124.377 122.820 0.098 0.000 2.574 94 A HA 0.874 5.196 4.320 0.003 0.000 0.297 94 A C -1.748 176.034 177.584 0.330 0.000 1.062 94 A CA -0.637 51.561 52.037 0.268 0.000 0.686 94 A CB 1.338 20.552 19.000 0.357 0.000 1.285 94 A HN 0.986 nan 8.150 nan 0.000 0.403 95 W N 1.167 122.675 121.300 0.346 0.000 2.436 95 W HA 0.565 5.227 4.660 0.003 0.000 0.347 95 W C 0.943 177.509 176.519 0.078 0.000 1.136 95 W CA 0.243 57.729 57.345 0.234 0.000 1.286 95 W CB 1.483 31.033 29.460 0.149 0.000 1.253 95 W HN 0.831 nan 8.180 nan 0.000 0.617 96 S N -0.247 115.385 115.700 -0.113 0.000 2.632 96 S HA 0.213 4.684 4.470 0.003 0.000 0.271 96 S C 0.837 175.352 174.600 -0.141 0.000 1.260 96 S CA -0.549 57.218 58.200 -0.722 0.000 1.010 96 S CB 1.441 64.099 63.200 -0.903 0.000 0.965 96 S HN 0.423 nan 8.310 nan 0.000 0.534 97 S N 1.201 116.825 115.700 -0.127 0.000 2.420 97 S HA -0.139 4.333 4.470 0.003 0.000 0.237 97 S C 1.231 175.827 174.600 -0.005 0.000 1.023 97 S CA 1.688 59.878 58.200 -0.017 0.000 0.991 97 S CB -0.605 62.586 63.200 -0.015 0.000 0.792 97 S HN 0.958 nan 8.310 nan 0.000 0.488 98 D N -0.233 120.155 120.400 -0.019 0.000 2.342 98 D HA 0.203 4.845 4.640 0.003 0.000 0.221 98 D C 0.420 176.757 176.300 0.062 0.000 1.101 98 D CA 0.299 54.308 54.000 0.015 0.000 0.837 98 D CB -0.374 40.431 40.800 0.008 0.000 0.938 98 D HN 0.075 nan 8.370 nan 0.000 0.508 99 S N -0.930 114.835 115.700 0.108 0.000 3.270 99 S HA -0.280 4.192 4.470 0.003 0.000 0.293 99 S C 0.886 175.691 174.600 0.342 0.000 1.278 99 S CA 1.080 59.426 58.200 0.243 0.000 1.038 99 S CB -2.294 60.963 63.200 0.096 0.000 1.218 99 S HN 0.669 nan 8.310 nan 0.000 0.659 100 N N -0.197 118.620 118.700 0.194 0.000 2.409 100 N HA 0.293 5.035 4.740 0.003 0.000 0.174 100 N C 0.314 175.901 175.510 0.128 0.000 1.037 100 N CA 0.537 53.677 53.050 0.151 0.000 0.898 100 N CB 0.246 38.781 38.487 0.080 0.000 1.010 100 N HN 0.388 nan 8.380 nan 0.000 0.445 101 L N 0.874 122.153 121.223 0.093 0.000 2.303 101 L HA 0.595 4.937 4.340 0.003 0.000 0.266 101 L C -0.813 176.124 176.870 0.111 0.000 1.011 101 L CA -0.804 54.089 54.840 0.089 0.000 0.818 101 L CB 2.073 44.173 42.059 0.068 0.000 1.326 101 L HN -0.081 nan 8.230 nan 0.000 0.435 102 L N 1.341 122.678 121.223 0.189 0.000 2.409 102 L HA 0.670 5.012 4.340 0.003 0.000 0.262 102 L C -1.175 175.922 176.870 0.379 0.000 0.992 102 L CA -0.802 54.133 54.840 0.157 0.000 0.817 102 L CB 2.772 44.738 42.059 -0.155 0.000 1.350 102 L HN 0.271 nan 8.230 nan 0.000 0.411 103 V N 1.875 121.965 119.914 0.294 0.000 2.656 103 V HA 0.743 4.865 4.120 0.003 0.000 0.307 103 V C -0.538 175.644 176.094 0.146 0.000 1.051 103 V CA -0.127 62.249 62.300 0.126 0.000 0.893 103 V CB 2.255 33.933 31.823 -0.241 0.000 0.999 103 V HN 0.871 nan 8.190 nan 0.000 0.426 104 S N 5.361 121.202 115.700 0.234 0.000 2.542 104 S HA 0.933 5.404 4.470 0.003 0.000 0.293 104 S C -0.456 174.217 174.600 0.121 0.000 1.089 104 S CA -0.297 58.035 58.200 0.220 0.000 0.961 104 S CB 1.925 65.392 63.200 0.445 0.000 1.062 104 S HN 1.691 nan 8.310 nan 0.000 0.483 105 A N 1.432 124.248 122.820 -0.006 0.000 2.303 105 A HA 0.824 5.146 4.320 0.003 0.000 0.320 105 A C -0.013 177.461 177.584 -0.184 0.000 1.192 105 A CA -0.665 51.342 52.037 -0.050 0.000 0.821 105 A CB 1.181 20.180 19.000 -0.001 0.000 1.188 105 A HN 0.971 nan 8.150 nan 0.000 0.492 106 S N 0.603 116.170 115.700 -0.222 0.000 2.677 106 S HA 0.452 4.924 4.470 0.003 0.000 0.304 106 S C 0.018 174.569 174.600 -0.082 0.000 1.108 106 S CA -0.495 57.530 58.200 -0.291 0.000 0.944 106 S CB 1.345 64.174 63.200 -0.618 0.000 1.127 106 S HN 0.586 nan 8.310 nan 0.000 0.511 107 D N 1.225 121.559 120.400 -0.110 0.000 2.312 107 D HA -0.021 4.621 4.640 0.003 0.000 0.211 107 D C 0.957 177.347 176.300 0.150 0.000 0.964 107 D CA 0.917 54.890 54.000 -0.045 0.000 0.877 107 D CB -0.223 40.372 40.800 -0.340 0.000 0.924 107 D HN 0.752 nan 8.370 nan 0.000 0.515 108 D N 0.425 120.877 120.400 0.087 0.000 2.390 108 D HA -0.114 4.528 4.640 0.003 0.000 0.235 108 D C 0.384 176.769 176.300 0.141 0.000 1.040 108 D CA 0.209 54.285 54.000 0.126 0.000 0.923 108 D CB -0.271 40.617 40.800 0.146 0.000 0.886 108 D HN 0.069 nan 8.370 nan 0.000 0.532 109 K N -1.741 118.755 120.400 0.160 0.000 3.500 109 K HA -0.183 4.139 4.320 0.003 0.000 0.313 109 K C 0.177 176.883 176.600 0.177 0.000 1.338 109 K CA 1.359 57.747 56.287 0.169 0.000 0.963 109 K CB -2.552 30.034 32.500 0.144 0.000 1.267 109 K HN 0.598 nan 8.250 nan 0.000 0.448 110 T N -1.607 113.034 114.554 0.146 0.000 2.910 110 T HA 0.779 5.131 4.350 0.003 0.000 0.287 110 T C -0.308 174.452 174.700 0.100 0.000 1.050 110 T CA -1.097 61.066 62.100 0.105 0.000 1.011 110 T CB 2.116 71.026 68.868 0.071 0.000 1.195 110 T HN 0.093 nan 8.240 nan 0.000 0.540 111 L N 0.529 121.721 121.223 -0.051 0.000 2.354 111 L HA 0.663 5.004 4.340 0.003 0.000 0.269 111 L C -0.214 176.562 176.870 -0.157 0.000 1.005 111 L CA -0.791 54.000 54.840 -0.082 0.000 0.819 111 L CB 2.239 44.099 42.059 -0.331 0.000 1.311 111 L HN 0.674 nan 8.230 nan 0.000 0.423 112 K N 3.250 123.593 120.400 -0.095 0.000 2.397 112 K HA 0.617 4.938 4.320 0.003 0.000 0.253 112 K C -1.288 175.007 176.600 -0.508 0.000 0.932 112 K CA -0.544 55.463 56.287 -0.467 0.000 0.795 112 K CB 2.502 34.477 32.500 -0.875 0.000 1.159 112 K HN 0.410 nan 8.250 nan 0.000 0.424 113 I N 2.725 122.973 120.570 -0.536 0.000 2.331 113 I HA 0.323 4.495 4.170 0.003 0.000 0.292 113 I C -0.899 174.993 176.117 -0.376 0.000 0.998 113 I CA -0.605 60.539 61.300 -0.259 0.000 1.267 113 I CB 0.571 38.509 38.000 -0.103 0.000 1.386 113 I HN 0.404 nan 8.210 nan 0.000 0.476 114 W N 4.025 125.313 121.300 -0.021 0.000 2.689 114 W HA 0.352 5.013 4.660 0.003 0.000 0.340 114 W C -0.375 176.118 176.519 -0.043 0.000 1.060 114 W CA -0.773 56.540 57.345 -0.055 0.000 1.218 114 W CB 0.735 30.137 29.460 -0.098 0.000 1.410 114 W HN 0.353 nan 8.180 nan 0.000 0.528 115 D N 1.003 121.518 120.400 0.191 0.000 2.380 115 D HA 0.213 4.855 4.640 0.003 0.000 0.230 115 D C 0.832 177.169 176.300 0.062 0.000 1.154 115 D CA -0.146 53.913 54.000 0.098 0.000 0.859 115 D CB 1.298 42.134 40.800 0.060 0.000 1.045 115 D HN 0.186 nan 8.370 nan 0.000 0.495 116 V N 3.148 123.076 119.914 0.024 0.000 2.324 116 V HA -0.270 3.852 4.120 0.003 0.000 0.250 116 V C 2.388 178.421 176.094 -0.103 0.000 1.060 116 V CA 1.950 64.206 62.300 -0.072 0.000 1.042 116 V CB -0.865 30.936 31.823 -0.037 0.000 0.650 116 V HN 0.677 nan 8.190 nan 0.000 0.450 117 S N 0.637 116.307 115.700 -0.049 0.000 2.353 117 S HA -0.219 4.253 4.470 0.003 0.000 0.222 117 S C 2.190 176.752 174.600 -0.064 0.000 1.035 117 S CA 2.371 60.535 58.200 -0.060 0.000 1.025 117 S CB -0.353 62.841 63.200 -0.010 0.000 0.902 117 S HN 0.842 nan 8.310 nan 0.000 0.440 118 S N -0.723 114.959 115.700 -0.030 0.000 2.486 118 S HA 0.355 4.827 4.470 0.003 0.000 0.220 118 S C 1.601 176.186 174.600 -0.025 0.000 1.011 118 S CA 0.927 59.113 58.200 -0.023 0.000 0.921 118 S CB -0.255 62.946 63.200 0.001 0.000 0.785 118 S HN 1.394 nan 8.310 nan 0.000 0.517 119 G N 1.070 109.860 108.800 -0.017 0.000 2.143 119 G HA2 -0.257 3.705 3.960 0.003 0.000 0.248 119 G HA3 -0.257 3.705 3.960 0.003 0.000 0.248 119 G C -0.127 174.852 174.900 0.131 0.000 0.991 119 G CA 0.344 45.435 45.100 -0.016 0.000 0.689 119 G HN 0.597 nan 8.290 nan 0.000 0.522 120 K N -0.508 119.982 120.400 0.151 0.000 2.130 120 K HA 0.515 4.837 4.320 0.003 0.000 0.268 120 K C 0.451 177.150 176.600 0.164 0.000 0.983 120 K CA -0.572 55.810 56.287 0.158 0.000 0.893 120 K CB 1.616 34.149 32.500 0.055 0.000 1.066 120 K HN 0.233 nan 8.250 nan 0.000 0.450 121 C N 5.094 124.394 119.300 0.000 0.000 2.566 121 C HA 0.219 4.681 4.460 0.003 0.000 0.393 121 C C 1.555 176.388 174.990 -0.263 0.000 1.309 121 C CA -0.453 58.310 59.018 -0.424 0.000 1.801 121 C CB -1.376 25.931 27.740 -0.721 0.000 2.493 121 C HN 0.835 nan 8.230 nan 0.000 0.575 122 L N 4.334 125.407 121.223 -0.250 0.000 2.221 122 L HA 0.260 4.602 4.340 0.003 0.000 0.202 122 L C 0.944 177.713 176.870 -0.170 0.000 1.074 122 L CA 0.890 55.642 54.840 -0.146 0.000 0.795 122 L CB -0.470 41.542 42.059 -0.078 0.000 0.960 122 L HN 0.567 nan 8.230 nan 0.000 0.458 123 K N -0.107 120.145 120.400 -0.246 0.000 2.512 123 K HA 0.493 4.815 4.320 0.003 0.000 0.263 123 K C -1.087 175.320 176.600 -0.321 0.000 0.966 123 K CA -0.360 55.795 56.287 -0.220 0.000 0.851 123 K CB 2.303 34.713 32.500 -0.149 0.000 1.395 123 K HN -0.325 nan 8.250 nan 0.000 0.440 124 T N 2.059 116.460 114.554 -0.256 0.000 2.892 124 T HA 0.383 4.735 4.350 0.003 0.000 0.311 124 T C -0.121 174.444 174.700 -0.226 0.000 1.033 124 T CA -0.625 61.312 62.100 -0.272 0.000 0.991 124 T CB 0.280 69.016 68.868 -0.220 0.000 0.981 124 T HN 0.244 nan 8.240 nan 0.000 0.457 125 L N 4.349 125.355 121.223 -0.362 0.000 2.363 125 L HA 0.390 4.732 4.340 0.003 0.000 0.286 125 L C 0.555 177.211 176.870 -0.357 0.000 1.106 125 L CA -0.260 54.241 54.840 -0.565 0.000 0.859 125 L CB -0.119 41.084 42.059 -1.428 0.000 1.223 125 L HN 0.338 nan 8.230 nan 0.000 0.446 126 K N 2.227 122.640 120.400 0.022 0.000 2.138 126 K HA 0.692 5.013 4.320 0.003 0.000 0.263 126 K C 0.670 177.488 176.600 0.363 0.000 0.965 126 K CA -0.186 56.194 56.287 0.155 0.000 0.868 126 K CB 2.185 34.740 32.500 0.091 0.000 1.083 126 K HN 0.714 nan 8.250 nan 0.000 0.443 127 G N 1.072 110.047 108.800 0.292 0.000 3.847 127 G HA2 -0.102 3.860 3.960 0.003 0.000 0.189 127 G HA3 -0.102 3.860 3.960 0.003 0.000 0.189 127 G C -0.298 174.642 174.900 0.068 0.000 0.907 127 G CA -0.481 44.713 45.100 0.157 0.000 0.893 127 G HN 0.544 nan 8.290 nan 0.000 0.379 128 H N 1.809 121.021 119.070 0.236 0.000 2.707 128 H HA 0.371 4.929 4.556 0.003 0.000 0.359 128 H C 1.452 176.837 175.328 0.096 0.000 1.113 128 H CA 1.076 57.219 56.048 0.159 0.000 1.422 128 H CB 1.734 31.614 29.762 0.197 0.000 1.443 128 H HN 0.324 nan 8.280 nan 0.000 0.591 129 S N 1.662 117.482 115.700 0.199 0.000 2.575 129 S HA 0.052 4.523 4.470 0.003 0.000 0.215 129 S C 0.779 175.403 174.600 0.039 0.000 0.966 129 S CA -0.307 57.949 58.200 0.093 0.000 0.911 129 S CB 0.480 63.712 63.200 0.054 0.000 0.780 129 S HN 0.573 nan 8.310 nan 0.000 0.514 130 N N -0.317 118.414 118.700 0.052 0.000 3.418 130 N HA 0.311 5.053 4.740 0.003 0.000 0.316 130 N C -1.739 173.762 175.510 -0.015 0.000 1.601 130 N CA -0.711 52.275 53.050 -0.107 0.000 0.805 130 N CB 0.423 38.815 38.487 -0.160 0.000 1.873 130 N HN 0.021 nan 8.380 nan 0.000 0.615 131 Y N 0.451 120.739 120.300 -0.020 0.000 2.811 131 Y HA 0.074 4.626 4.550 0.003 0.000 0.334 131 Y C 0.599 176.517 175.900 0.030 0.000 1.247 131 Y CA -0.261 57.806 58.100 -0.055 0.000 1.526 131 Y CB -0.120 38.180 38.460 -0.267 0.000 1.284 131 Y HN -0.018 nan 8.280 nan 0.000 0.586 132 V N 5.386 125.406 119.914 0.176 0.000 2.364 132 V HA 0.055 4.176 4.120 0.003 0.000 0.272 132 V C 0.398 176.606 176.094 0.190 0.000 1.036 132 V CA -0.346 61.997 62.300 0.073 0.000 0.880 132 V CB 0.479 32.329 31.823 0.046 0.000 0.991 132 V HN 0.830 nan 8.190 nan 0.000 0.460 133 F N 4.248 124.249 119.950 0.085 0.000 2.505 133 F HA 0.249 4.777 4.527 0.003 0.000 0.289 133 F C 1.024 176.899 175.800 0.125 0.000 1.101 133 F CA -0.040 58.044 58.000 0.140 0.000 1.446 133 F CB 0.600 39.749 39.000 0.249 0.000 1.123 133 F HN 0.611 nan 8.300 nan 0.000 0.564 134 C N -0.737 118.697 119.300 0.224 0.000 3.173 134 C HA 0.785 5.247 4.460 0.003 0.000 0.310 134 C C -0.520 174.569 174.990 0.165 0.000 1.306 134 C CA -1.366 57.757 59.018 0.175 0.000 1.426 134 C CB 0.863 28.753 27.740 0.250 0.000 1.800 134 C HN 0.518 nan 8.230 nan 0.000 0.470 135 C N 1.090 120.493 119.300 0.171 0.000 3.288 135 C HA 0.940 5.401 4.460 0.003 0.000 0.318 135 C C -1.440 173.671 174.990 0.201 0.000 1.356 135 C CA -0.326 58.781 59.018 0.147 0.000 1.359 135 C CB 1.445 29.222 27.740 0.062 0.000 1.688 135 C HN 1.157 nan 8.230 nan 0.000 0.467 136 N N -0.346 118.471 118.700 0.195 0.000 2.928 136 N HA 0.469 5.211 4.740 0.003 0.000 0.247 136 N C -1.851 173.880 175.510 0.369 0.000 1.141 136 N CA -0.270 52.980 53.050 0.334 0.000 0.977 136 N CB 1.426 40.196 38.487 0.470 0.000 1.663 136 N HN 0.729 nan 8.380 nan 0.000 0.509 137 F N 1.327 121.500 119.950 0.372 0.000 2.370 137 F HA 0.337 4.866 4.527 0.003 0.000 0.324 137 F C 1.395 177.299 175.800 0.175 0.000 1.116 137 F CA -0.372 57.783 58.000 0.259 0.000 1.123 137 F CB 0.733 39.840 39.000 0.179 0.000 1.238 137 F HN 0.413 nan 8.300 nan 0.000 0.536 138 N N 1.494 120.155 118.700 -0.064 0.000 2.476 138 N HA 0.307 5.049 4.740 0.003 0.000 0.275 138 N C -2.500 172.920 175.510 -0.150 0.000 1.190 138 N CA -2.134 50.530 53.050 -0.644 0.000 0.977 138 N CB 0.266 37.868 38.487 -1.475 0.000 1.200 138 N HN 0.109 nan 8.380 nan 0.000 0.515 139 P HA -0.163 nan 4.420 nan 0.000 0.216 139 P C 1.016 178.292 177.300 -0.041 0.000 1.154 139 P CA 1.955 65.037 63.100 -0.030 0.000 0.865 139 P CB 0.207 31.888 31.700 -0.032 0.000 0.789 140 Q N -1.286 118.467 119.800 -0.079 0.000 2.170 140 Q HA -0.055 4.287 4.340 0.003 0.000 0.203 140 Q C 1.126 177.111 176.000 -0.026 0.000 0.976 140 Q CA 1.433 57.206 55.803 -0.050 0.000 0.858 140 Q CB -0.722 27.980 28.738 -0.060 0.000 0.907 140 Q HN 0.034 nan 8.270 nan 0.000 0.433 141 S N -0.107 115.588 115.700 -0.007 0.000 3.482 141 S HA -0.157 4.315 4.470 0.003 0.000 0.294 141 S C 0.699 175.390 174.600 0.151 0.000 1.244 141 S CA 0.756 59.004 58.200 0.081 0.000 0.911 141 S CB -1.793 61.340 63.200 -0.112 0.000 1.070 141 S HN 0.756 nan 8.310 nan 0.000 0.614 142 N N 0.750 119.504 118.700 0.089 0.000 2.373 142 N HA 0.141 4.882 4.740 0.003 0.000 0.181 142 N C 0.334 175.925 175.510 0.135 0.000 1.082 142 N CA 0.222 53.331 53.050 0.098 0.000 0.885 142 N CB 0.138 38.652 38.487 0.045 0.000 0.977 142 N HN 0.546 nan 8.380 nan 0.000 0.462 143 L N 0.407 121.708 121.223 0.131 0.000 2.309 143 L HA 0.608 4.949 4.340 0.003 0.000 0.261 143 L C -0.614 176.391 176.870 0.225 0.000 1.021 143 L CA -0.963 53.976 54.840 0.165 0.000 0.823 143 L CB 2.481 44.612 42.059 0.120 0.000 1.366 143 L HN -0.150 nan 8.230 nan 0.000 0.423 144 I N 1.237 121.972 120.570 0.276 0.000 2.582 144 I HA 0.443 4.615 4.170 0.003 0.000 0.292 144 I C -1.096 175.284 176.117 0.439 0.000 1.066 144 I CA -0.796 60.627 61.300 0.204 0.000 1.053 144 I CB 2.765 40.702 38.000 -0.105 0.000 1.241 144 I HN 0.182 nan 8.210 nan 0.000 0.421 145 V N 5.777 125.934 119.914 0.405 0.000 2.555 145 V HA 0.716 4.838 4.120 0.003 0.000 0.302 145 V C -0.300 175.937 176.094 0.239 0.000 1.038 145 V CA -0.032 62.419 62.300 0.252 0.000 0.887 145 V CB 2.037 33.770 31.823 -0.149 0.000 0.991 145 V HN 0.860 nan 8.190 nan 0.000 0.434 146 S N 4.418 120.312 115.700 0.322 0.000 2.568 146 S HA 0.928 5.400 4.470 0.003 0.000 0.293 146 S C -0.287 174.466 174.600 0.255 0.000 1.089 146 S CA -0.248 58.151 58.200 0.333 0.000 0.945 146 S CB 1.897 65.437 63.200 0.566 0.000 1.077 146 S HN 1.390 nan 8.310 nan 0.000 0.485 147 G N 0.039 108.944 108.800 0.174 0.000 2.513 147 G HA2 0.630 4.592 3.960 0.003 0.000 0.317 147 G HA3 0.630 4.592 3.960 0.003 0.000 0.317 147 G C -0.918 174.008 174.900 0.044 0.000 1.277 147 G CA -0.630 44.544 45.100 0.123 0.000 0.955 147 G HN 0.950 nan 8.290 nan 0.000 0.484 148 S N 0.789 116.468 115.700 -0.035 0.000 2.667 148 S HA 0.570 5.042 4.470 0.003 0.000 0.292 148 S C 0.187 174.839 174.600 0.086 0.000 1.126 148 S CA -0.604 57.554 58.200 -0.069 0.000 0.881 148 S CB 1.163 64.052 63.200 -0.519 0.000 1.132 148 S HN 0.324 nan 8.310 nan 0.000 0.492 149 F N 1.789 121.705 119.950 -0.058 0.000 2.451 149 F HA 0.045 4.574 4.527 0.003 0.000 0.299 149 F C 1.772 177.521 175.800 -0.085 0.000 1.101 149 F CA 1.381 59.325 58.000 -0.093 0.000 1.436 149 F CB -0.197 38.747 39.000 -0.093 0.000 1.074 149 F HN 0.761 nan 8.300 nan 0.000 0.553 150 D N -0.472 119.994 120.400 0.109 0.000 2.371 150 D HA -0.150 4.491 4.640 0.003 0.000 0.234 150 D C 0.448 176.778 176.300 0.049 0.000 1.049 150 D CA 0.691 54.736 54.000 0.074 0.000 0.907 150 D CB -0.856 40.018 40.800 0.123 0.000 0.891 150 D HN 0.504 nan 8.370 nan 0.000 0.531 151 E N -1.627 118.586 120.200 0.023 0.000 3.628 151 E HA -0.232 4.120 4.350 0.003 0.000 0.309 151 E C -0.269 176.367 176.600 0.060 0.000 0.839 151 E CA 0.874 57.293 56.400 0.031 0.000 1.123 151 E CB -2.350 27.363 29.700 0.022 0.000 1.568 151 E HN 0.548 nan 8.360 nan 0.000 0.440 152 S N -0.486 115.260 115.700 0.076 0.000 2.681 152 S HA 0.725 5.197 4.470 0.003 0.000 0.299 152 S C -0.115 174.528 174.600 0.071 0.000 1.113 152 S CA -0.690 57.535 58.200 0.043 0.000 1.013 152 S CB 2.763 66.000 63.200 0.062 0.000 1.076 152 S HN 0.109 nan 8.310 nan 0.000 0.534 153 V N 1.749 121.619 119.914 -0.074 0.000 2.483 153 V HA 0.552 4.673 4.120 0.003 0.000 0.297 153 V C -0.309 175.699 176.094 -0.144 0.000 1.027 153 V CA -0.632 61.608 62.300 -0.099 0.000 0.855 153 V CB 1.479 33.087 31.823 -0.358 0.000 0.995 153 V HN 0.905 nan 8.190 nan 0.000 0.424 154 R N 4.351 124.840 120.500 -0.019 0.000 2.637 154 R HA 0.716 5.058 4.340 0.003 0.000 0.291 154 R C -1.101 175.073 176.300 -0.211 0.000 0.963 154 R CA -0.666 55.276 56.100 -0.264 0.000 0.901 154 R CB 2.431 32.402 30.300 -0.548 0.000 1.160 154 R HN 0.594 nan 8.270 nan 0.000 0.457 155 I N 2.490 122.857 120.570 -0.337 0.000 2.339 155 I HA 0.327 4.499 4.170 0.003 0.000 0.290 155 I C -0.898 175.095 176.117 -0.206 0.000 0.994 155 I CA -0.555 60.690 61.300 -0.092 0.000 1.191 155 I CB 0.937 38.925 38.000 -0.020 0.000 1.343 155 I HN 0.367 nan 8.210 nan 0.000 0.458 156 W N 4.112 125.438 121.300 0.044 0.000 2.627 156 W HA 0.382 5.044 4.660 0.003 0.000 0.339 156 W C -0.171 176.370 176.519 0.038 0.000 1.058 156 W CA -0.657 56.699 57.345 0.020 0.000 1.223 156 W CB 0.640 30.099 29.460 -0.002 0.000 1.389 156 W HN 0.341 nan 8.180 nan 0.000 0.541 157 D N 0.721 121.276 120.400 0.259 0.000 2.295 157 D HA 0.206 4.847 4.640 0.003 0.000 0.248 157 D C 0.721 177.127 176.300 0.177 0.000 1.154 157 D CA -0.097 54.006 54.000 0.171 0.000 0.857 157 D CB 1.646 42.513 40.800 0.112 0.000 1.117 157 D HN 0.163 nan 8.370 nan 0.000 0.468 158 V N 4.651 124.665 119.914 0.167 0.000 2.307 158 V HA -0.188 3.933 4.120 0.003 0.000 0.245 158 V C 2.355 178.519 176.094 0.116 0.000 1.045 158 V CA 1.582 63.982 62.300 0.166 0.000 1.024 158 V CB -0.509 31.464 31.823 0.251 0.000 0.651 158 V HN 0.663 nan 8.190 nan 0.000 0.449 159 K N 0.303 120.762 120.400 0.097 0.000 2.026 159 K HA -0.203 4.119 4.320 0.003 0.000 0.208 159 K C 2.172 178.804 176.600 0.053 0.000 1.048 159 K CA 2.112 58.438 56.287 0.067 0.000 0.929 159 K CB -0.216 32.317 32.500 0.055 0.000 0.713 159 K HN 0.686 nan 8.250 nan 0.000 0.439 160 T N -4.082 110.509 114.554 0.062 0.000 3.051 160 T HA 0.181 4.533 4.350 0.003 0.000 0.255 160 T C 1.355 176.092 174.700 0.062 0.000 1.085 160 T CA 0.602 62.733 62.100 0.053 0.000 1.109 160 T CB 0.358 69.257 68.868 0.051 0.000 0.921 160 T HN 0.387 nan 8.240 nan 0.000 0.488 161 G N 1.632 110.488 108.800 0.093 0.000 2.148 161 G HA2 -0.211 3.751 3.960 0.003 0.000 0.254 161 G HA3 -0.211 3.751 3.960 0.003 0.000 0.254 161 G C 0.081 175.118 174.900 0.228 0.000 0.981 161 G CA 0.268 45.434 45.100 0.110 0.000 0.670 161 G HN 0.477 nan 8.290 nan 0.000 0.528 162 M N -0.018 119.700 119.600 0.197 0.000 2.288 162 M HA 0.382 4.864 4.480 0.003 0.000 0.334 162 M C 0.963 177.358 176.300 0.157 0.000 1.150 162 M CA -0.710 54.692 55.300 0.171 0.000 1.118 162 M CB 1.098 33.741 32.600 0.070 0.000 1.501 162 M HN 0.326 nan 8.290 nan 0.000 0.462 163 C N 4.941 124.205 119.300 -0.059 0.000 2.349 163 C HA 0.312 4.774 4.460 0.003 0.000 0.348 163 C C 1.680 176.490 174.990 -0.300 0.000 1.223 163 C CA -0.509 58.217 59.018 -0.488 0.000 1.746 163 C CB -1.459 25.750 27.740 -0.885 0.000 2.360 163 C HN 0.901 nan 8.230 nan 0.000 0.533 164 L N 3.890 124.970 121.223 -0.238 0.000 2.131 164 L HA 0.143 4.485 4.340 0.003 0.000 0.206 164 L C 1.075 177.842 176.870 -0.171 0.000 1.087 164 L CA 1.169 55.924 54.840 -0.141 0.000 0.767 164 L CB -0.418 41.603 42.059 -0.063 0.000 0.917 164 L HN 0.643 nan 8.230 nan 0.000 0.441 165 K N -0.831 119.422 120.400 -0.246 0.000 2.527 165 K HA 0.422 4.744 4.320 0.003 0.000 0.260 165 K C -1.173 175.240 176.600 -0.312 0.000 0.937 165 K CA -0.465 55.688 56.287 -0.224 0.000 0.826 165 K CB 2.438 34.848 32.500 -0.151 0.000 1.359 165 K HN -0.327 nan 8.250 nan 0.000 0.434 166 T N 2.551 116.946 114.554 -0.265 0.000 2.892 166 T HA 0.368 4.720 4.350 0.003 0.000 0.311 166 T C -0.441 174.119 174.700 -0.233 0.000 1.033 166 T CA -0.660 61.275 62.100 -0.275 0.000 0.991 166 T CB 0.243 68.962 68.868 -0.249 0.000 0.981 166 T HN 0.253 nan 8.240 nan 0.000 0.457 167 L N 5.675 126.717 121.223 -0.301 0.000 2.292 167 L HA 0.402 4.744 4.340 0.003 0.000 0.284 167 L C -1.697 174.986 176.870 -0.311 0.000 1.065 167 L CA -2.174 52.437 54.840 -0.382 0.000 0.806 167 L CB 0.906 42.510 42.059 -0.760 0.000 1.175 167 L HN 0.337 nan 8.230 nan 0.000 0.431 168 P HA 0.123 nan 4.420 nan 0.000 0.225 168 P C 0.451 177.703 177.300 -0.080 0.000 1.813 168 P CA -0.148 62.894 63.100 -0.096 0.000 1.013 168 P CB 0.907 32.587 31.700 -0.035 0.000 1.961 169 A N 1.742 124.427 122.820 -0.225 0.000 1.877 169 A HA -0.082 4.240 4.320 0.003 0.000 0.216 169 A C 1.018 178.379 177.584 -0.371 0.000 1.186 169 A CA 1.258 53.138 52.037 -0.261 0.000 0.620 169 A CB -0.570 18.152 19.000 -0.463 0.000 0.822 169 A HN 0.450 nan 8.150 nan 0.000 0.443 170 H N -2.736 116.377 119.070 0.072 0.000 2.943 170 H HA 0.406 4.964 4.556 0.003 0.000 0.323 170 H C -0.293 175.040 175.328 0.009 0.000 1.296 170 H CA 0.072 56.149 56.048 0.048 0.000 1.155 170 H CB 1.061 30.838 29.762 0.024 0.000 1.882 170 H HN 0.266 nan 8.280 nan 0.000 0.553 171 S N 0.113 115.903 115.700 0.150 0.000 2.651 171 S HA 0.309 4.781 4.470 0.003 0.000 0.246 171 S C -0.291 174.316 174.600 0.013 0.000 1.039 171 S CA -0.416 57.817 58.200 0.056 0.000 1.013 171 S CB 0.157 63.380 63.200 0.038 0.000 0.861 171 S HN 0.457 nan 8.310 nan 0.000 0.485 172 D N 0.684 121.084 120.400 -0.001 0.000 2.710 172 D HA 0.357 4.998 4.640 0.003 0.000 0.276 172 D C -3.270 172.924 176.300 -0.177 0.000 1.267 172 D CA -1.393 52.547 54.000 -0.101 0.000 0.772 172 D CB 1.644 42.398 40.800 -0.076 0.000 1.299 172 D HN -0.125 nan 8.370 nan 0.000 0.421 173 P HA -0.028 nan 4.420 nan 0.000 0.263 173 P C -0.365 176.728 177.300 -0.345 0.000 1.175 173 P CA 0.057 62.786 63.100 -0.617 0.000 0.761 173 P CB 0.485 31.275 31.700 -1.516 0.000 0.794 174 V N 3.320 123.100 119.914 -0.223 0.000 2.385 174 V HA 0.065 4.187 4.120 0.003 0.000 0.269 174 V C 1.464 177.513 176.094 -0.075 0.000 1.043 174 V CA 0.517 62.757 62.300 -0.100 0.000 0.906 174 V CB 0.716 32.568 31.823 0.048 0.000 0.995 174 V HN 0.678 nan 8.190 nan 0.000 0.467 175 S N 3.234 118.895 115.700 -0.064 0.000 2.478 175 S HA 0.490 4.961 4.470 0.003 0.000 0.222 175 S C 0.621 175.393 174.600 0.286 0.000 1.008 175 S CA 0.388 58.638 58.200 0.084 0.000 0.928 175 S CB 0.316 63.521 63.200 0.008 0.000 0.781 175 S HN 1.254 nan 8.310 nan 0.000 0.518 176 A N 0.424 123.313 122.820 0.115 0.000 2.608 176 A HA 0.670 4.992 4.320 0.003 0.000 0.292 176 A C -1.133 176.473 177.584 0.037 0.000 1.066 176 A CA -0.383 51.699 52.037 0.075 0.000 0.676 176 A CB 1.190 20.112 19.000 -0.129 0.000 1.277 176 A HN 1.172 nan 8.150 nan 0.000 0.413 177 V N -0.821 119.137 119.914 0.074 0.000 2.932 177 V HA 0.936 5.058 4.120 0.003 0.000 0.307 177 V C -1.007 175.186 176.094 0.164 0.000 1.147 177 V CA -0.525 61.816 62.300 0.067 0.000 0.951 177 V CB 1.477 33.326 31.823 0.043 0.000 1.031 177 V HN 1.863 nan 8.190 nan 0.000 0.426 178 H N 2.574 121.645 119.070 0.002 0.000 3.086 178 H HA 0.696 5.254 4.556 0.003 0.000 0.353 178 H C -2.054 173.413 175.328 0.232 0.000 1.134 178 H CA -0.735 55.401 56.048 0.147 0.000 1.248 178 H CB 1.668 31.535 29.762 0.174 0.000 1.878 178 H HN 0.682 nan 8.280 nan 0.000 0.527 179 F N 3.419 123.297 119.950 -0.119 0.000 2.371 179 F HA 0.221 4.749 4.527 0.003 0.000 0.329 179 F C 1.274 176.866 175.800 -0.347 0.000 1.107 179 F CA -0.166 57.771 58.000 -0.105 0.000 1.137 179 F CB 0.711 39.691 39.000 -0.033 0.000 1.214 179 F HN 0.678 nan 8.300 nan 0.000 0.536 180 N N 2.362 120.941 118.700 -0.202 0.000 2.364 180 N HA 0.111 4.852 4.740 0.003 0.000 0.264 180 N C 0.913 176.303 175.510 -0.201 0.000 1.263 180 N CA -0.534 52.165 53.050 -0.586 0.000 0.959 180 N CB 0.220 38.058 38.487 -1.082 0.000 1.204 180 N HN 0.718 nan 8.380 nan 0.000 0.550 181 R N -1.238 119.166 120.500 -0.160 0.000 2.159 181 R HA -0.138 4.204 4.340 0.003 0.000 0.237 181 R C -0.125 176.143 176.300 -0.052 0.000 1.131 181 R CA 1.974 58.040 56.100 -0.057 0.000 0.982 181 R CB -0.603 29.677 30.300 -0.034 0.000 0.868 181 R HN 0.699 nan 8.270 nan 0.000 0.453 182 D N -1.439 118.918 120.400 -0.072 0.000 2.398 182 D HA 0.162 4.804 4.640 0.003 0.000 0.210 182 D C 1.071 177.341 176.300 -0.050 0.000 1.094 182 D CA 0.285 54.255 54.000 -0.051 0.000 0.839 182 D CB 0.656 41.431 40.800 -0.042 0.000 0.963 182 D HN 0.328 nan 8.370 nan 0.000 0.506 183 G N 0.566 109.341 108.800 -0.042 0.000 2.184 183 G HA2 -0.389 3.573 3.960 0.003 0.000 0.264 183 G HA3 -0.389 3.573 3.960 0.003 0.000 0.264 183 G C 1.270 176.244 174.900 0.123 0.000 0.975 183 G CA 0.917 46.007 45.100 -0.017 0.000 0.642 183 G HN 0.731 nan 8.290 nan 0.000 0.536 184 S N -0.894 114.844 115.700 0.063 0.000 2.522 184 S HA 0.511 4.982 4.470 0.003 0.000 0.227 184 S C 0.908 175.574 174.600 0.109 0.000 0.986 184 S CA 0.709 58.956 58.200 0.078 0.000 0.929 184 S CB 0.207 63.425 63.200 0.029 0.000 0.769 184 S HN 0.628 nan 8.310 nan 0.000 0.529 185 L N 0.697 121.973 121.223 0.090 0.000 2.354 185 L HA 0.679 5.021 4.340 0.003 0.000 0.264 185 L C -0.807 176.161 176.870 0.163 0.000 1.008 185 L CA -0.998 53.894 54.840 0.087 0.000 0.819 185 L CB 2.069 44.089 42.059 -0.065 0.000 1.339 185 L HN 0.124 nan 8.230 nan 0.000 0.420 186 I N 1.623 122.322 120.570 0.215 0.000 2.647 186 I HA 0.487 4.659 4.170 0.003 0.000 0.295 186 I C -1.089 175.217 176.117 0.315 0.000 1.078 186 I CA -0.869 60.514 61.300 0.138 0.000 1.048 186 I CB 2.773 40.727 38.000 -0.078 0.000 1.239 186 I HN 0.192 nan 8.210 nan 0.000 0.421 187 V N 5.530 125.566 119.914 0.203 0.000 2.540 187 V HA 0.701 4.822 4.120 0.003 0.000 0.302 187 V C -0.364 175.750 176.094 0.035 0.000 1.035 187 V CA -0.037 62.253 62.300 -0.017 0.000 0.873 187 V CB 2.028 33.481 31.823 -0.616 0.000 0.992 187 V HN 0.867 nan 8.190 nan 0.000 0.428 188 S N 4.452 120.247 115.700 0.159 0.000 2.600 188 S HA 0.913 5.385 4.470 0.003 0.000 0.300 188 S C -0.497 174.170 174.600 0.112 0.000 1.087 188 S CA -0.271 58.040 58.200 0.185 0.000 0.965 188 S CB 1.955 65.391 63.200 0.395 0.000 1.089 188 S HN 1.482 nan 8.310 nan 0.000 0.496 189 S N 0.235 115.913 115.700 -0.036 0.000 2.549 189 S HA 0.843 5.315 4.470 0.003 0.000 0.280 189 S C -0.648 173.724 174.600 -0.380 0.000 1.109 189 S CA -0.616 57.460 58.200 -0.207 0.000 0.905 189 S CB 1.507 64.581 63.200 -0.209 0.000 1.081 189 S HN 1.274 nan 8.310 nan 0.000 0.477 190 S N 0.686 116.056 115.700 -0.549 0.000 2.618 190 S HA 0.555 5.027 4.470 0.003 0.000 0.277 190 S C -0.469 173.944 174.600 -0.312 0.000 1.138 190 S CA -0.610 57.282 58.200 -0.513 0.000 0.844 190 S CB 0.696 63.330 63.200 -0.944 0.000 1.127 190 S HN 0.662 nan 8.310 nan 0.000 0.474 191 Y N 1.496 121.597 120.300 -0.332 0.000 2.574 191 Y HA -0.037 4.515 4.550 0.004 0.000 0.294 191 Y C 1.908 177.696 175.900 -0.188 0.000 1.142 191 Y CA 1.581 59.532 58.100 -0.248 0.000 1.314 191 Y CB -0.263 38.031 38.460 -0.276 0.000 0.991 191 Y HN 0.798 nan 8.280 nan 0.000 0.555 192 D N -1.637 118.724 120.400 -0.066 0.000 2.378 192 D HA 0.012 4.653 4.640 0.003 0.000 0.227 192 D C 1.866 178.129 176.300 -0.061 0.000 1.012 192 D CA 0.977 54.953 54.000 -0.039 0.000 0.905 192 D CB -0.483 40.320 40.800 0.006 0.000 0.895 192 D HN 0.260 nan 8.370 nan 0.000 0.532 193 G N -0.505 108.223 108.800 -0.119 0.000 2.141 193 G HA2 -0.224 3.738 3.960 0.003 0.000 0.242 193 G HA3 -0.224 3.738 3.960 0.003 0.000 0.242 193 G C -0.098 174.734 174.900 -0.114 0.000 0.982 193 G CA 0.278 45.308 45.100 -0.117 0.000 0.662 193 G HN 0.416 nan 8.290 nan 0.000 0.527 194 L N -0.601 120.553 121.223 -0.114 0.000 2.333 194 L HA 0.743 5.085 4.340 0.003 0.000 0.269 194 L C 0.145 176.967 176.870 -0.080 0.000 1.010 194 L CA -1.217 53.582 54.840 -0.069 0.000 0.818 194 L CB 2.236 44.337 42.059 0.070 0.000 1.306 194 L HN 0.136 nan 8.230 nan 0.000 0.430 195 C N 1.529 120.766 119.300 -0.105 0.000 2.369 195 C HA 0.623 5.085 4.460 0.003 0.000 0.322 195 C C 0.021 174.952 174.990 -0.098 0.000 1.258 195 C CA -0.635 58.314 59.018 -0.115 0.000 1.487 195 C CB 1.428 29.017 27.740 -0.252 0.000 2.165 195 C HN 0.760 nan 8.230 nan 0.000 0.483 196 R N 2.291 122.778 120.500 -0.022 0.000 2.686 196 R HA 0.688 5.030 4.340 0.003 0.000 0.286 196 R C -1.479 174.623 176.300 -0.330 0.000 0.969 196 R CA -0.668 55.285 56.100 -0.245 0.000 0.898 196 R CB 1.787 31.873 30.300 -0.358 0.000 1.183 196 R HN 0.512 nan 8.270 nan 0.000 0.456 197 I N 2.129 122.416 120.570 -0.472 0.000 2.336 197 I HA 0.313 4.485 4.170 0.003 0.000 0.292 197 I C -0.917 174.918 176.117 -0.469 0.000 0.991 197 I CA -0.137 60.980 61.300 -0.305 0.000 1.227 197 I CB 0.817 38.686 38.000 -0.218 0.000 1.366 197 I HN 0.395 nan 8.210 nan 0.000 0.466 198 W N 4.597 125.883 121.300 -0.023 0.000 2.666 198 W HA 0.377 5.039 4.660 0.003 0.000 0.334 198 W C -0.018 176.504 176.519 0.006 0.000 1.051 198 W CA -0.707 56.624 57.345 -0.023 0.000 1.224 198 W CB 0.803 30.234 29.460 -0.048 0.000 1.405 198 W HN 0.347 nan 8.180 nan 0.000 0.513 199 D N 1.787 122.322 120.400 0.225 0.000 2.336 199 D HA 0.048 4.690 4.640 0.003 0.000 0.249 199 D C 0.941 177.346 176.300 0.175 0.000 1.213 199 D CA 0.356 54.449 54.000 0.155 0.000 0.870 199 D CB 1.356 42.218 40.800 0.103 0.000 1.076 199 D HN 0.393 nan 8.370 nan 0.000 0.483 200 T N 3.244 117.905 114.554 0.178 0.000 2.653 200 T HA -0.214 4.138 4.350 0.003 0.000 0.268 200 T C 1.819 176.600 174.700 0.134 0.000 1.035 200 T CA 1.794 64.009 62.100 0.193 0.000 1.154 200 T CB -0.040 69.004 68.868 0.292 0.000 0.862 200 T HN 0.614 nan 8.240 nan 0.000 0.441 201 A N 1.563 124.446 122.820 0.106 0.000 1.877 201 A HA -0.082 4.240 4.320 0.003 0.000 0.216 201 A C 2.558 180.177 177.584 0.059 0.000 1.186 201 A CA 2.175 54.255 52.037 0.072 0.000 0.620 201 A CB -0.678 18.356 19.000 0.056 0.000 0.822 201 A HN 0.618 nan 8.150 nan 0.000 0.443 202 S N -2.648 113.093 115.700 0.067 0.000 2.486 202 S HA 0.383 4.855 4.470 0.003 0.000 0.220 202 S C 1.523 176.165 174.600 0.070 0.000 1.011 202 S CA 1.165 59.400 58.200 0.058 0.000 0.921 202 S CB -0.050 63.183 63.200 0.054 0.000 0.785 202 S HN 1.946 nan 8.310 nan 0.000 0.517 203 G N 0.947 109.810 108.800 0.104 0.000 2.162 203 G HA2 -0.217 3.745 3.960 0.003 0.000 0.260 203 G HA3 -0.217 3.745 3.960 0.003 0.000 0.260 203 G C -0.113 174.941 174.900 0.256 0.000 0.976 203 G CA 0.257 45.431 45.100 0.124 0.000 0.655 203 G HN 0.552 nan 8.290 nan 0.000 0.533 204 Q N -0.440 119.491 119.800 0.219 0.000 2.260 204 Q HA 0.470 4.812 4.340 0.003 0.000 0.242 204 Q C 0.585 176.669 176.000 0.141 0.000 0.932 204 Q CA -0.636 55.283 55.803 0.193 0.000 0.891 204 Q CB 1.544 30.328 28.738 0.077 0.000 1.222 204 Q HN 0.476 nan 8.270 nan 0.000 0.453 205 C N 3.975 123.211 119.300 -0.107 0.000 2.442 205 C HA 0.249 4.711 4.460 0.003 0.000 0.362 205 C C 1.689 176.468 174.990 -0.352 0.000 1.242 205 C CA -0.323 58.317 59.018 -0.631 0.000 1.741 205 C CB -1.500 25.690 27.740 -0.916 0.000 2.378 205 C HN 0.840 nan 8.230 nan 0.000 0.549 206 L N 3.272 124.310 121.223 -0.309 0.000 2.270 206 L HA 0.200 4.542 4.340 0.003 0.000 0.210 206 L C 0.777 177.556 176.870 -0.152 0.000 1.104 206 L CA 0.889 55.636 54.840 -0.155 0.000 0.804 206 L CB -0.338 41.682 42.059 -0.066 0.000 0.937 206 L HN 0.570 nan 8.230 nan 0.000 0.450 207 K N -0.781 119.472 120.400 -0.244 0.000 2.557 207 K HA 0.352 4.674 4.320 0.003 0.000 0.261 207 K C -1.330 175.114 176.600 -0.260 0.000 0.932 207 K CA -0.208 55.972 56.287 -0.178 0.000 0.829 207 K CB 1.943 34.414 32.500 -0.048 0.000 1.358 207 K HN -0.314 nan 8.250 nan 0.000 0.430 208 T N 3.989 118.420 114.554 -0.204 0.000 2.809 208 T HA 0.469 4.820 4.350 0.003 0.000 0.284 208 T C -0.926 173.661 174.700 -0.188 0.000 0.992 208 T CA -0.677 61.300 62.100 -0.205 0.000 0.957 208 T CB 0.415 69.179 68.868 -0.174 0.000 0.942 208 T HN 0.283 nan 8.240 nan 0.000 0.439 209 L N 5.803 126.881 121.223 -0.241 0.000 2.295 209 L HA 0.640 4.982 4.340 0.003 0.000 0.285 209 L C -0.284 176.395 176.870 -0.320 0.000 1.035 209 L CA -0.862 53.761 54.840 -0.361 0.000 0.806 209 L CB 1.278 42.987 42.059 -0.582 0.000 1.214 209 L HN 0.590 nan 8.230 nan 0.000 0.426 210 I N 0.536 120.933 120.570 -0.288 0.000 2.894 210 I HA 0.693 4.865 4.170 0.003 0.000 0.302 210 I C -1.646 174.403 176.117 -0.115 0.000 1.188 210 I CA -0.710 60.486 61.300 -0.172 0.000 1.014 210 I CB 2.228 40.173 38.000 -0.091 0.000 1.242 210 I HN 0.480 nan 8.210 nan 0.000 0.430 211 D N 3.162 123.552 120.400 -0.016 0.000 2.937 211 D HA 0.359 5.000 4.640 0.003 0.000 0.215 211 D C -0.440 175.908 176.300 0.080 0.000 1.274 211 D CA 0.437 54.507 54.000 0.117 0.000 0.869 211 D CB 1.733 42.746 40.800 0.355 0.000 1.675 211 D HN 0.738 nan 8.370 nan 0.000 0.538 212 D N 1.675 122.119 120.400 0.073 0.000 3.424 212 D HA -0.291 4.350 4.640 0.003 0.000 0.162 212 D C 0.869 177.181 176.300 0.019 0.000 1.055 212 D CA 1.006 55.030 54.000 0.041 0.000 1.016 212 D CB -0.636 40.188 40.800 0.040 0.000 0.500 212 D HN 0.559 nan 8.370 nan 0.000 0.501 213 D N 1.123 121.529 120.400 0.011 0.000 2.263 213 D HA -0.195 4.447 4.640 0.003 0.000 0.193 213 D C 0.415 176.709 176.300 -0.010 0.000 1.013 213 D CA 1.889 55.888 54.000 -0.002 0.000 0.892 213 D CB -0.341 40.455 40.800 -0.007 0.000 0.909 213 D HN 0.394 nan 8.370 nan 0.000 0.449 214 N N -0.492 118.202 118.700 -0.011 0.000 2.783 214 N HA -0.117 4.625 4.740 0.003 0.000 0.247 214 N C -2.454 173.031 175.510 -0.043 0.000 1.089 214 N CA 0.635 53.667 53.050 -0.030 0.000 0.690 214 N CB -0.788 37.683 38.487 -0.027 0.000 0.991 214 N HN 0.327 nan 8.380 nan 0.000 0.552 215 P HA 0.260 nan 4.420 nan 0.000 0.274 215 P C -2.592 174.639 177.300 -0.115 0.000 1.246 215 P CA -0.953 62.108 63.100 -0.065 0.000 0.795 215 P CB 0.114 31.782 31.700 -0.054 0.000 1.006 216 P HA -0.014 nan 4.420 nan 0.000 0.262 216 P C -0.462 176.628 177.300 -0.349 0.000 1.182 216 P CA 0.452 63.361 63.100 -0.319 0.000 0.761 216 P CB 0.096 31.520 31.700 -0.460 0.000 0.795 217 V N 3.653 123.356 119.914 -0.351 0.000 2.339 217 V HA 0.049 4.171 4.120 0.003 0.000 0.261 217 V C 1.341 177.235 176.094 -0.333 0.000 1.058 217 V CA 0.304 62.446 62.300 -0.265 0.000 0.897 217 V CB 0.357 32.049 31.823 -0.218 0.000 1.052 217 V HN 0.625 nan 8.190 nan 0.000 0.480 218 S N 3.660 119.203 115.700 -0.261 0.000 2.593 218 S HA 0.273 4.745 4.470 0.003 0.000 0.217 218 S C -0.123 174.517 174.600 0.066 0.000 0.966 218 S CA -0.072 58.018 58.200 -0.184 0.000 0.914 218 S CB -0.157 62.962 63.200 -0.134 0.000 0.776 218 S HN 0.685 nan 8.310 nan 0.000 0.523 219 F N -0.874 119.000 119.950 -0.126 0.000 2.765 219 F HA 0.561 5.089 4.527 0.002 0.000 0.313 219 F C -1.873 173.889 175.800 -0.063 0.000 1.136 219 F CA -0.890 57.052 58.000 -0.097 0.000 0.952 219 F CB 1.004 39.933 39.000 -0.117 0.000 1.268 219 F HN -0.064 nan 8.300 nan 0.000 0.441 220 V N 4.293 123.406 119.914 -1.335 0.000 3.225 220 V HA 0.813 4.934 4.120 0.003 0.000 0.293 220 V C -2.094 173.433 176.094 -0.945 0.000 1.405 220 V CA -0.169 61.635 62.300 -0.827 0.000 1.038 220 V CB 2.427 34.001 31.823 -0.414 0.000 1.123 220 V HN 1.137 nan 8.190 nan 0.000 0.447 221 K N 3.278 123.434 120.400 -0.408 0.000 2.639 221 K HA 0.474 4.796 4.320 0.003 0.000 0.279 221 K C -2.029 174.662 176.600 0.151 0.000 0.976 221 K CA -0.770 55.439 56.287 -0.130 0.000 0.861 221 K CB 1.157 33.591 32.500 -0.109 0.000 1.436 221 K HN 0.368 nan 8.250 nan 0.000 0.400 222 F N 1.883 122.157 119.950 0.539 0.000 2.410 222 F HA 0.234 4.763 4.527 0.003 0.000 0.334 222 F C 1.216 177.230 175.800 0.357 0.000 1.134 222 F CA 0.330 58.576 58.000 0.410 0.000 1.227 222 F CB 1.381 40.560 39.000 0.299 0.000 1.194 222 F HN 0.667 nan 8.300 nan 0.000 0.571 223 S N 1.889 117.801 115.700 0.353 0.000 2.614 223 S HA 0.254 4.725 4.470 0.003 0.000 0.265 223 S C -1.994 172.525 174.600 -0.135 0.000 1.303 223 S CA -1.032 56.913 58.200 -0.424 0.000 1.000 223 S CB 0.997 63.982 63.200 -0.359 0.000 0.935 223 S HN 0.373 nan 8.310 nan 0.000 0.551 224 P HA -0.145 nan 4.420 nan 0.000 0.216 224 P C 0.928 178.216 177.300 -0.020 0.000 1.153 224 P CA 1.562 64.638 63.100 -0.040 0.000 0.858 224 P CB -0.268 31.405 31.700 -0.045 0.000 0.789 225 N N -1.531 117.132 118.700 -0.061 0.000 2.494 225 N HA 0.029 4.770 4.740 0.003 0.000 0.182 225 N C 1.312 176.788 175.510 -0.058 0.000 1.076 225 N CA 1.178 54.193 53.050 -0.059 0.000 0.908 225 N CB -1.251 37.185 38.487 -0.084 0.000 0.967 225 N HN 0.186 nan 8.380 nan 0.000 0.449 226 G N 0.224 109.022 108.800 -0.002 0.000 2.162 226 G HA2 -0.414 3.547 3.960 0.003 0.000 0.260 226 G HA3 -0.414 3.547 3.960 0.003 0.000 0.260 226 G C 0.793 175.777 174.900 0.141 0.000 0.976 226 G CA 0.627 45.750 45.100 0.039 0.000 0.655 226 G HN 0.575 nan 8.290 nan 0.000 0.533 227 K N -1.003 119.348 120.400 -0.083 0.000 2.243 227 K HA 0.261 4.583 4.320 0.003 0.000 0.201 227 K C 0.459 176.874 176.600 -0.308 0.000 1.051 227 K CA 0.613 56.685 56.287 -0.359 0.000 0.970 227 K CB 0.039 32.072 32.500 -0.779 0.000 0.755 227 K HN 0.450 nan 8.250 nan 0.000 0.465 228 Y N -0.534 119.988 120.300 0.370 0.000 2.659 228 Y HA 0.500 5.052 4.550 0.004 0.000 0.333 228 Y C -0.376 175.866 175.900 0.571 0.000 1.064 228 Y CA -1.336 57.030 58.100 0.443 0.000 1.141 228 Y CB 1.165 39.822 38.460 0.329 0.000 1.316 228 Y HN -0.250 nan 8.280 nan 0.000 0.509 229 I N 1.843 122.826 120.570 0.688 0.000 2.499 229 I HA 0.288 4.460 4.170 0.003 0.000 0.288 229 I C -1.624 174.750 176.117 0.429 0.000 1.048 229 I CA -0.847 60.686 61.300 0.389 0.000 1.062 229 I CB 2.083 40.158 38.000 0.126 0.000 1.238 229 I HN 0.347 nan 8.210 nan 0.000 0.426 230 L N 7.437 128.879 121.223 0.364 0.000 2.272 230 L HA 0.819 5.161 4.340 0.003 0.000 0.289 230 L C -0.432 176.537 176.870 0.165 0.000 1.032 230 L CA 0.060 55.062 54.840 0.270 0.000 0.810 230 L CB 1.162 43.296 42.059 0.125 0.000 1.205 230 L HN 0.637 nan 8.230 nan 0.000 0.422 231 A N 4.570 127.511 122.820 0.202 0.000 2.356 231 A HA 0.912 5.234 4.320 0.003 0.000 0.310 231 A C -0.754 176.921 177.584 0.151 0.000 1.075 231 A CA -0.203 51.909 52.037 0.124 0.000 0.746 231 A CB 1.306 20.360 19.000 0.090 0.000 1.221 231 A HN 0.989 nan 8.150 nan 0.000 0.443 232 A N 1.909 124.819 122.820 0.149 0.000 2.305 232 A HA 0.814 5.136 4.320 0.003 0.000 0.322 232 A C 0.294 177.907 177.584 0.049 0.000 1.187 232 A CA -0.004 52.111 52.037 0.131 0.000 0.825 232 A CB 0.386 19.499 19.000 0.188 0.000 1.164 232 A HN 1.426 nan 8.150 nan 0.000 0.498 233 T N 0.166 114.737 114.554 0.029 0.000 2.887 233 T HA 0.518 4.870 4.350 0.003 0.000 0.288 233 T C 0.244 174.914 174.700 -0.051 0.000 1.021 233 T CA -0.678 61.401 62.100 -0.035 0.000 1.000 233 T CB 1.024 69.884 68.868 -0.014 0.000 1.034 233 T HN 0.389 nan 8.240 nan 0.000 0.467 234 L N 2.133 123.294 121.223 -0.103 0.000 2.855 234 L HA 0.144 4.486 4.340 0.003 0.000 0.257 234 L C 0.467 177.294 176.870 -0.073 0.000 1.206 234 L CA 0.199 54.982 54.840 -0.094 0.000 1.042 234 L CB -0.853 41.128 42.059 -0.130 0.000 1.321 234 L HN 0.766 nan 8.230 nan 0.000 0.417 235 D N -1.747 118.616 120.400 -0.062 0.000 2.891 235 D HA 0.033 4.675 4.640 0.003 0.000 0.332 235 D C 0.003 176.257 176.300 -0.076 0.000 1.369 235 D CA -0.795 53.170 54.000 -0.057 0.000 0.827 235 D CB -0.446 40.331 40.800 -0.039 0.000 1.141 235 D HN 0.133 nan 8.370 nan 0.000 0.464 236 N N -0.404 118.222 118.700 -0.123 0.000 2.714 236 N HA -0.171 4.570 4.740 0.003 0.000 0.252 236 N C -1.036 174.370 175.510 -0.173 0.000 1.014 236 N CA 1.341 54.235 53.050 -0.259 0.000 0.735 236 N CB -1.204 37.129 38.487 -0.256 0.000 0.924 236 N HN 0.357 nan 8.380 nan 0.000 0.540 237 T N 0.062 114.603 114.554 -0.022 0.000 2.933 237 T HA 0.606 4.958 4.350 0.003 0.000 0.305 237 T C -0.488 174.266 174.700 0.091 0.000 1.092 237 T CA -0.658 61.479 62.100 0.062 0.000 1.008 237 T CB 2.074 70.944 68.868 0.003 0.000 1.102 237 T HN 0.077 nan 8.240 nan 0.000 0.469 238 L N 2.380 123.629 121.223 0.043 0.000 2.342 238 L HA 0.686 5.028 4.340 0.003 0.000 0.271 238 L C -0.442 176.422 176.870 -0.010 0.000 1.008 238 L CA -0.798 54.048 54.840 0.010 0.000 0.818 238 L CB 1.768 43.739 42.059 -0.147 0.000 1.296 238 L HN 0.439 nan 8.230 nan 0.000 0.427 239 K N 3.085 123.518 120.400 0.056 0.000 2.501 239 K HA 0.478 4.799 4.320 0.003 0.000 0.252 239 K C -1.653 174.972 176.600 0.041 0.000 0.934 239 K CA -0.866 55.383 56.287 -0.063 0.000 0.797 239 K CB 2.941 35.377 32.500 -0.108 0.000 1.270 239 K HN 0.215 nan 8.250 nan 0.000 0.431 240 L N 2.929 124.096 121.223 -0.094 0.000 2.257 240 L HA 0.461 4.803 4.340 0.003 0.000 0.290 240 L C -1.711 175.115 176.870 -0.074 0.000 1.044 240 L CA 0.008 54.883 54.840 0.058 0.000 0.810 240 L CB 0.270 42.362 42.059 0.056 0.000 1.193 240 L HN 0.513 nan 8.230 nan 0.000 0.425 241 W N 3.737 125.115 121.300 0.131 0.000 2.632 241 W HA 0.343 5.006 4.660 0.006 0.000 0.328 241 W C -0.194 176.487 176.519 0.270 0.000 1.044 241 W CA -0.563 56.869 57.345 0.145 0.000 1.225 241 W CB 1.288 30.832 29.460 0.141 0.000 1.396 241 W HN 0.428 nan 8.180 nan 0.000 0.499 242 D N 2.976 123.653 120.400 0.463 0.000 2.441 242 D HA -0.028 4.614 4.640 0.003 0.000 0.221 242 D C 0.779 177.238 176.300 0.264 0.000 1.156 242 D CA -0.300 53.919 54.000 0.366 0.000 0.896 242 D CB 0.476 41.425 40.800 0.249 0.000 1.028 242 D HN 0.513 nan 8.370 nan 0.000 0.509 243 Y N 2.391 122.870 120.300 0.299 0.000 2.274 243 Y HA -0.176 4.376 4.550 0.003 0.000 0.290 243 Y C 2.227 178.193 175.900 0.110 0.000 1.145 243 Y CA 1.166 59.367 58.100 0.168 0.000 1.203 243 Y CB -0.846 37.684 38.460 0.117 0.000 0.984 243 Y HN 0.298 nan 8.280 nan 0.000 0.533 244 S N 0.614 116.152 115.700 -0.271 0.000 2.368 244 S HA -0.169 4.303 4.470 0.003 0.000 0.224 244 S C 1.679 176.278 174.600 -0.002 0.000 1.029 244 S CA 1.263 59.410 58.200 -0.089 0.000 0.988 244 S CB -0.449 62.629 63.200 -0.204 0.000 0.838 244 S HN 0.595 nan 8.310 nan 0.000 0.462 245 K N 0.752 121.155 120.400 0.003 0.000 2.361 245 K HA 0.279 4.601 4.320 0.003 0.000 0.196 245 K C 1.147 177.806 176.600 0.099 0.000 1.039 245 K CA 0.379 56.694 56.287 0.046 0.000 1.001 245 K CB -0.289 32.239 32.500 0.047 0.000 0.795 245 K HN 0.567 nan 8.250 nan 0.000 0.495 246 G N 2.904 111.796 108.800 0.154 0.000 2.246 246 G HA2 -0.316 3.646 3.960 0.003 0.000 0.273 246 G HA3 -0.316 3.646 3.960 0.003 0.000 0.273 246 G C -0.496 174.626 174.900 0.370 0.000 1.055 246 G CA 0.683 45.917 45.100 0.222 0.000 0.851 246 G HN 0.430 nan 8.290 nan 0.000 0.500 247 K N -1.463 119.154 120.400 0.361 0.000 2.316 247 K HA 0.691 5.013 4.320 0.003 0.000 0.251 247 K C -0.039 176.583 176.600 0.037 0.000 0.934 247 K CA -1.012 55.407 56.287 0.221 0.000 0.802 247 K CB 1.935 34.483 32.500 0.080 0.000 1.171 247 K HN 0.381 nan 8.250 nan 0.000 0.426 248 C N 5.304 124.324 119.300 -0.467 0.000 2.373 248 C HA 0.310 4.772 4.460 0.003 0.000 0.354 248 C C 1.342 176.040 174.990 -0.486 0.000 1.249 248 C CA -0.670 57.769 59.018 -0.965 0.000 1.784 248 C CB -1.592 25.329 27.740 -1.366 0.000 2.408 248 C HN 0.988 nan 8.230 nan 0.000 0.542 249 L N 4.105 125.097 121.223 -0.385 0.000 2.168 249 L HA 0.217 4.558 4.340 0.003 0.000 0.203 249 L C 1.077 177.762 176.870 -0.307 0.000 1.078 249 L CA 0.992 55.665 54.840 -0.278 0.000 0.780 249 L CB -0.461 41.443 42.059 -0.258 0.000 0.939 249 L HN 0.567 nan 8.230 nan 0.000 0.451 250 K N -0.233 119.934 120.400 -0.389 0.000 2.480 250 K HA 0.563 4.885 4.320 0.003 0.000 0.258 250 K C -1.000 175.189 176.600 -0.685 0.000 0.990 250 K CA -0.387 55.594 56.287 -0.510 0.000 0.857 250 K CB 2.362 34.564 32.500 -0.497 0.000 1.384 250 K HN -0.296 nan 8.250 nan 0.000 0.446 251 T N 1.518 115.560 114.554 -0.853 0.000 2.921 251 T HA 0.537 4.889 4.350 0.003 0.000 0.297 251 T C -1.463 172.669 174.700 -0.947 0.000 1.013 251 T CA -0.560 61.110 62.100 -0.716 0.000 0.990 251 T CB 0.479 69.110 68.868 -0.394 0.000 1.023 251 T HN 0.274 nan 8.240 nan 0.000 0.447 252 Y N 2.090 122.145 120.300 -0.409 0.000 2.326 252 Y HA 0.611 5.163 4.550 0.003 0.000 0.331 252 Y C 0.898 176.561 175.900 -0.395 0.000 0.962 252 Y CA -0.887 56.769 58.100 -0.741 0.000 1.167 252 Y CB 1.688 39.202 38.460 -1.577 0.000 1.148 252 Y HN 0.742 nan 8.280 nan 0.000 0.463 253 T N -1.815 112.830 114.554 0.152 0.000 2.716 253 T HA 0.761 5.113 4.350 0.003 0.000 0.286 253 T C 0.653 175.722 174.700 0.615 0.000 1.052 253 T CA -0.445 61.878 62.100 0.371 0.000 1.024 253 T CB 1.711 70.672 68.868 0.155 0.000 1.349 253 T HN 1.070 nan 8.240 nan 0.000 0.525 254 G N 0.432 109.475 108.800 0.404 0.000 2.253 254 G HA2 -0.113 3.848 3.960 0.003 0.000 0.209 254 G HA3 -0.113 3.848 3.960 0.003 0.000 0.209 254 G C 0.205 175.250 174.900 0.241 0.000 0.997 254 G CA 0.284 45.591 45.100 0.345 0.000 0.640 254 G HN 1.392 nan 8.290 nan 0.000 0.496 255 H N 0.436 119.404 119.070 -0.169 0.000 2.580 255 H HA 0.785 5.342 4.556 0.002 0.000 0.324 255 H C -0.203 174.986 175.328 -0.232 0.000 1.436 255 H CA -0.177 55.432 56.048 -0.732 0.000 1.464 255 H CB 0.940 30.038 29.762 -1.106 0.000 1.752 255 H HN 0.306 nan 8.280 nan 0.000 0.726 256 K N 0.596 120.802 120.400 -0.323 0.000 2.413 256 K HA 0.248 4.570 4.320 0.003 0.000 0.257 256 K C -1.318 175.176 176.600 -0.177 0.000 0.946 256 K CA -0.606 55.541 56.287 -0.233 0.000 0.823 256 K CB 0.609 33.074 32.500 -0.060 0.000 1.109 256 K HN 0.650 nan 8.250 nan 0.000 0.427 257 N N 3.705 122.278 118.700 -0.212 0.000 2.793 257 N HA 0.134 4.876 4.740 0.003 0.000 0.251 257 N C -1.153 174.319 175.510 -0.063 0.000 1.308 257 N CA -0.243 52.765 53.050 -0.069 0.000 0.781 257 N CB 1.091 39.569 38.487 -0.015 0.000 1.439 257 N HN 0.761 nan 8.380 nan 0.000 0.562 258 E N 0.874 121.057 120.200 -0.029 0.000 2.571 258 E HA 0.223 4.575 4.350 0.003 0.000 0.222 258 E C 0.420 176.989 176.600 -0.051 0.000 0.904 258 E CA 0.167 56.541 56.400 -0.044 0.000 1.157 258 E CB 1.062 30.737 29.700 -0.041 0.000 1.158 258 E HN 0.385 nan 8.360 nan 0.000 0.540 259 K N -0.277 120.090 120.400 -0.055 0.000 2.380 259 K HA 0.184 4.505 4.320 0.003 0.000 0.200 259 K C 0.031 176.442 176.600 -0.314 0.000 1.201 259 K CA 0.311 56.467 56.287 -0.218 0.000 0.916 259 K CB 0.618 32.890 32.500 -0.379 0.000 1.187 259 K HN -0.091 nan 8.250 nan 0.000 0.498 260 Y N 0.228 120.575 120.300 0.078 0.000 2.488 260 Y HA 0.242 4.793 4.550 0.002 0.000 0.325 260 Y C 0.148 176.110 175.900 0.103 0.000 1.204 260 Y CA -1.379 56.789 58.100 0.114 0.000 1.229 260 Y CB 1.002 39.517 38.460 0.092 0.000 1.274 260 Y HN -0.090 nan 8.280 nan 0.000 0.493 261 C N 4.021 123.522 119.300 0.336 0.000 2.145 261 C HA 0.413 4.874 4.460 0.003 0.000 0.374 261 C C 0.213 175.236 174.990 0.054 0.000 1.035 261 C CA -0.975 58.175 59.018 0.220 0.000 1.431 261 C CB -2.640 25.362 27.740 0.436 0.000 1.789 261 C HN 0.431 nan 8.230 nan 0.000 0.483 262 I N 3.147 123.723 120.570 0.011 0.000 2.365 262 I HA 0.306 4.477 4.170 0.003 0.000 0.291 262 I C 0.153 176.052 176.117 -0.364 0.000 1.004 262 I CA -0.162 61.099 61.300 -0.066 0.000 1.311 262 I CB 0.648 38.667 38.000 0.032 0.000 1.401 262 I HN 0.357 nan 8.210 nan 0.000 0.491 263 F N 4.162 123.849 119.950 -0.439 0.000 2.450 263 F HA 0.484 5.013 4.527 0.003 0.000 0.339 263 F C 0.771 176.124 175.800 -0.745 0.000 1.146 263 F CA 0.012 57.440 58.000 -0.953 0.000 1.267 263 F CB 0.649 39.338 39.000 -0.517 0.000 1.178 263 F HN 0.465 nan 8.300 nan 0.000 0.585 264 A N 2.452 124.835 122.820 -0.729 0.000 2.515 264 A HA 0.758 5.080 4.320 0.003 0.000 0.296 264 A C -1.027 176.545 177.584 -0.021 0.000 1.094 264 A CA -0.827 51.080 52.037 -0.217 0.000 0.718 264 A CB 1.551 20.487 19.000 -0.108 0.000 1.307 264 A HN 0.781 nan 8.150 nan 0.000 0.408 265 N N -0.514 118.182 118.700 -0.007 0.000 2.647 265 N HA 0.540 5.282 4.740 0.003 0.000 0.266 265 N C -1.924 173.577 175.510 -0.016 0.000 1.373 265 N CA -0.365 52.740 53.050 0.091 0.000 0.807 265 N CB 1.474 40.053 38.487 0.153 0.000 1.513 265 N HN 0.433 nan 8.380 nan 0.000 0.505 266 F N 0.822 120.874 119.950 0.169 0.000 2.361 266 F HA 0.249 4.778 4.527 0.003 0.000 0.364 266 F C 0.810 176.708 175.800 0.163 0.000 1.117 266 F CA -0.458 57.636 58.000 0.156 0.000 1.071 266 F CB 1.480 40.583 39.000 0.172 0.000 1.188 266 F HN 0.216 nan 8.300 nan 0.000 0.464 267 S N 3.262 119.157 115.700 0.325 0.000 2.430 267 S HA 0.457 4.929 4.470 0.003 0.000 0.289 267 S C 0.400 175.121 174.600 0.202 0.000 1.143 267 S CA -0.515 57.869 58.200 0.305 0.000 1.067 267 S CB 0.611 64.077 63.200 0.443 0.000 0.964 267 S HN 0.598 nan 8.310 nan 0.000 0.485 268 V N 2.695 122.709 119.914 0.167 0.000 3.398 268 V HA 0.201 4.323 4.120 0.003 0.000 0.298 268 V C 1.594 177.722 176.094 0.056 0.000 1.496 268 V CA 0.520 62.865 62.300 0.075 0.000 1.044 268 V CB -0.638 31.239 31.823 0.090 0.000 0.880 268 V HN 0.818 nan 8.190 nan 0.000 0.443 269 T N -1.312 113.303 114.554 0.102 0.000 2.788 269 T HA 0.180 4.532 4.350 0.003 0.000 0.268 269 T C 1.359 176.092 174.700 0.055 0.000 1.044 269 T CA 1.752 63.904 62.100 0.087 0.000 1.139 269 T CB -0.296 68.643 68.868 0.118 0.000 0.867 269 T HN 0.805 nan 8.240 nan 0.000 0.454 270 G N 0.817 109.654 108.800 0.062 0.000 3.069 270 G HA2 0.573 4.535 3.960 0.003 0.000 0.205 270 G HA3 0.573 4.535 3.960 0.003 0.000 0.205 270 G C 0.449 175.285 174.900 -0.106 0.000 1.771 270 G CA -0.216 44.903 45.100 0.032 0.000 0.739 270 G HN 0.621 nan 8.290 nan 0.000 0.784 271 G N -0.065 108.616 108.800 -0.199 0.000 2.606 271 G HA2 0.444 4.406 3.960 0.003 0.000 0.252 271 G HA3 0.444 4.406 3.960 0.003 0.000 0.252 271 G C -0.442 173.728 174.900 -1.217 0.000 1.206 271 G CA -0.375 44.272 45.100 -0.756 0.000 0.861 271 G HN 0.201 nan 8.290 nan 0.000 0.561 272 K N 0.897 120.675 120.400 -1.037 0.000 2.273 272 K HA 0.192 4.513 4.320 0.003 0.000 0.287 272 K C -0.852 175.440 176.600 -0.512 0.000 1.089 272 K CA 0.064 56.002 56.287 -0.581 0.000 0.909 272 K CB 0.678 33.047 32.500 -0.219 0.000 1.123 272 K HN 0.536 nan 8.250 nan 0.000 0.473 273 W N 2.746 124.127 121.300 0.135 0.000 2.762 273 W HA 0.510 5.171 4.660 0.001 0.000 0.355 273 W C 0.039 176.570 176.519 0.020 0.000 1.124 273 W CA -1.189 56.211 57.345 0.091 0.000 1.141 273 W CB 0.970 30.487 29.460 0.094 0.000 1.432 273 W HN 0.098 nan 8.180 nan 0.000 0.586 274 I N 2.568 123.270 120.570 0.219 0.000 2.362 274 I HA 0.374 4.546 4.170 0.003 0.000 0.289 274 I C -0.539 175.667 176.117 0.148 0.000 0.994 274 I CA -0.987 60.259 61.300 -0.090 0.000 1.158 274 I CB 1.036 38.646 38.000 -0.650 0.000 1.315 274 I HN 0.126 nan 8.210 nan 0.000 0.451 275 V N 5.182 125.134 119.914 0.064 0.000 2.628 275 V HA 0.726 4.848 4.120 0.003 0.000 0.306 275 V C -0.055 176.072 176.094 0.054 0.000 1.045 275 V CA -0.422 61.913 62.300 0.059 0.000 0.905 275 V CB 2.116 33.934 31.823 -0.009 0.000 0.997 275 V HN 0.859 nan 8.190 nan 0.000 0.436 276 S N 2.416 118.163 115.700 0.078 0.000 2.547 276 S HA 0.726 5.197 4.470 0.003 0.000 0.270 276 S C -0.096 174.519 174.600 0.024 0.000 1.150 276 S CA 0.076 58.305 58.200 0.047 0.000 0.850 276 S CB 1.659 64.910 63.200 0.086 0.000 1.118 276 S HN 1.190 nan 8.310 nan 0.000 0.461 277 G N 1.121 109.929 108.800 0.013 0.000 2.588 277 G HA2 0.597 4.559 3.960 0.003 0.000 0.278 277 G HA3 0.597 4.559 3.960 0.003 0.000 0.278 277 G C -0.311 174.635 174.900 0.077 0.000 1.307 277 G CA 0.009 45.125 45.100 0.027 0.000 1.016 277 G HN 1.163 nan 8.290 nan 0.000 0.503 278 S N -2.254 113.497 115.700 0.085 0.000 2.552 278 S HA 0.253 4.724 4.470 0.003 0.000 0.272 278 S C 0.046 174.695 174.600 0.082 0.000 1.150 278 S CA -0.514 57.745 58.200 0.100 0.000 0.849 278 S CB 1.646 64.891 63.200 0.075 0.000 1.113 278 S HN 0.561 nan 8.310 nan 0.000 0.458 279 E N 0.796 121.043 120.200 0.079 0.000 2.511 279 E HA 0.007 4.359 4.350 0.003 0.000 0.196 279 E C -0.048 176.599 176.600 0.079 0.000 1.066 279 E CA 0.538 56.989 56.400 0.085 0.000 0.871 279 E CB 0.064 29.839 29.700 0.125 0.000 0.863 279 E HN 0.580 nan 8.360 nan 0.000 0.520 280 D N -0.821 119.637 120.400 0.097 0.000 2.463 280 D HA 0.016 4.657 4.640 0.003 0.000 0.224 280 D C -0.148 176.217 176.300 0.109 0.000 1.174 280 D CA -0.394 53.670 54.000 0.106 0.000 0.829 280 D CB -0.031 40.852 40.800 0.138 0.000 0.993 280 D HN -0.134 nan 8.370 nan 0.000 0.497 281 N N -0.629 118.128 118.700 0.096 0.000 2.828 281 N HA -0.184 4.558 4.740 0.003 0.000 0.248 281 N C -0.457 175.133 175.510 0.133 0.000 1.044 281 N CA 0.928 54.039 53.050 0.102 0.000 0.851 281 N CB -1.532 37.013 38.487 0.098 0.000 1.136 281 N HN 0.460 nan 8.380 nan 0.000 0.572 282 M N -0.107 119.575 119.600 0.137 0.000 2.664 282 M HA 0.488 4.970 4.480 0.003 0.000 0.314 282 M C 0.054 176.409 176.300 0.092 0.000 1.200 282 M CA -0.917 54.428 55.300 0.075 0.000 0.916 282 M CB 2.602 35.184 32.600 -0.030 0.000 1.717 282 M HN -0.250 nan 8.290 nan 0.000 0.470 283 V N 2.198 122.054 119.914 -0.097 0.000 2.383 283 V HA 0.283 4.405 4.120 0.003 0.000 0.275 283 V C -1.043 174.910 176.094 -0.234 0.000 1.036 283 V CA -0.415 61.793 62.300 -0.154 0.000 0.889 283 V CB 0.538 32.126 31.823 -0.391 0.000 0.985 283 V HN 0.522 nan 8.190 nan 0.000 0.459 284 Y N 4.937 124.991 120.300 -0.411 0.000 2.352 284 Y HA 0.655 5.206 4.550 0.002 0.000 0.326 284 Y C 0.299 175.763 175.900 -0.727 0.000 1.166 284 Y CA -0.976 56.709 58.100 -0.691 0.000 1.182 284 Y CB 1.459 39.297 38.460 -1.035 0.000 1.216 284 Y HN 0.415 nan 8.280 nan 0.000 0.474 285 I N 2.661 122.833 120.570 -0.663 0.000 2.533 285 I HA 0.283 4.455 4.170 0.003 0.000 0.290 285 I C -1.069 174.803 176.117 -0.408 0.000 1.056 285 I CA -0.734 60.311 61.300 -0.425 0.000 1.057 285 I CB 1.685 39.409 38.000 -0.459 0.000 1.240 285 I HN 0.410 nan 8.210 nan 0.000 0.423 286 W N 3.542 124.801 121.300 -0.067 0.000 2.799 286 W HA 0.328 4.989 4.660 0.000 0.000 0.349 286 W C -0.120 176.533 176.519 0.224 0.000 1.100 286 W CA -0.604 56.762 57.345 0.035 0.000 1.174 286 W CB 1.767 31.214 29.460 -0.021 0.000 1.427 286 W HN 0.397 nan 8.180 nan 0.000 0.547 287 N N 2.724 121.761 118.700 0.562 0.000 2.411 287 N HA 0.026 4.768 4.740 0.003 0.000 0.259 287 N C 0.780 176.559 175.510 0.447 0.000 1.103 287 N CA 0.061 53.469 53.050 0.596 0.000 0.954 287 N CB 1.154 39.915 38.487 0.458 0.000 1.085 287 N HN 0.551 nan 8.380 nan 0.000 0.485 288 L N 3.486 124.904 121.223 0.325 0.000 2.079 288 L HA -0.216 4.125 4.340 0.003 0.000 0.210 288 L C 1.856 178.908 176.870 0.303 0.000 1.081 288 L CA 1.413 56.416 54.840 0.272 0.000 0.752 288 L CB 0.087 42.258 42.059 0.186 0.000 0.896 288 L HN 0.597 nan 8.230 nan 0.000 0.433 289 Q N -0.912 119.009 119.800 0.202 0.000 2.089 289 Q HA -0.103 4.239 4.340 0.003 0.000 0.195 289 Q C 2.226 178.299 176.000 0.122 0.000 0.963 289 Q CA 2.029 57.910 55.803 0.130 0.000 0.834 289 Q CB -0.439 28.350 28.738 0.085 0.000 0.906 289 Q HN 0.658 nan 8.270 nan 0.000 0.452 290 T N -2.654 111.999 114.554 0.165 0.000 3.067 290 T HA 0.125 4.477 4.350 0.003 0.000 0.257 290 T C 0.686 175.478 174.700 0.154 0.000 1.105 290 T CA 0.650 62.832 62.100 0.137 0.000 1.104 290 T CB 0.242 69.197 68.868 0.145 0.000 0.925 290 T HN 0.217 nan 8.240 nan 0.000 0.498 291 K N -0.075 120.485 120.400 0.266 0.000 3.587 291 K HA -0.165 4.157 4.320 0.003 0.000 0.294 291 K C 0.178 177.038 176.600 0.434 0.000 1.279 291 K CA 1.269 57.732 56.287 0.294 0.000 1.004 291 K CB -1.539 30.950 32.500 -0.019 0.000 1.276 291 K HN 0.705 nan 8.250 nan 0.000 0.459 292 E N 1.051 121.454 120.200 0.339 0.000 2.373 292 E HA 0.179 4.531 4.350 0.003 0.000 0.267 292 E C -0.308 176.473 176.600 0.301 0.000 1.032 292 E CA -0.273 56.297 56.400 0.284 0.000 0.889 292 E CB 0.552 30.355 29.700 0.172 0.000 0.984 292 E HN 0.135 nan 8.360 nan 0.000 0.425 293 I N 4.717 125.383 120.570 0.160 0.000 2.471 293 I HA -0.056 4.116 4.170 0.003 0.000 0.286 293 I C 1.195 177.224 176.117 -0.146 0.000 1.079 293 I CA -0.125 61.093 61.300 -0.137 0.000 1.398 293 I CB 0.899 38.752 38.000 -0.245 0.000 1.403 293 I HN 0.476 nan 8.210 nan 0.000 0.530 294 V N 2.271 122.048 119.914 -0.229 0.000 3.578 294 V HA 0.308 4.429 4.120 0.003 0.000 0.290 294 V C 0.192 176.087 176.094 -0.333 0.000 1.376 294 V CA 0.150 62.298 62.300 -0.253 0.000 1.083 294 V CB -0.314 31.306 31.823 -0.339 0.000 0.911 294 V HN 0.921 nan 8.190 nan 0.000 0.433 295 Q N 0.296 119.856 119.800 -0.399 0.000 2.805 295 Q HA 0.408 4.750 4.340 0.003 0.000 0.257 295 Q C -2.041 173.650 176.000 -0.515 0.000 0.977 295 Q CA -0.539 55.026 55.803 -0.397 0.000 0.901 295 Q CB 1.673 30.199 28.738 -0.353 0.000 1.778 295 Q HN 0.474 nan 8.270 nan 0.000 0.441 296 K N 3.328 123.432 120.400 -0.492 0.000 2.502 296 K HA 0.477 4.798 4.320 0.003 0.000 0.254 296 K C -1.029 175.300 176.600 -0.452 0.000 0.947 296 K CA -0.437 55.487 56.287 -0.605 0.000 0.834 296 K CB 1.326 33.422 32.500 -0.674 0.000 1.112 296 K HN 0.443 nan 8.250 nan 0.000 0.427 297 L N 3.563 124.473 121.223 -0.520 0.000 2.278 297 L HA 0.305 4.646 4.340 0.003 0.000 0.287 297 L C 0.094 176.775 176.870 -0.316 0.000 1.072 297 L CA -0.526 53.965 54.840 -0.581 0.000 0.819 297 L CB 0.519 41.800 42.059 -1.295 0.000 1.176 297 L HN 0.466 nan 8.230 nan 0.000 0.435 298 Q N 1.623 121.367 119.800 -0.092 0.000 2.235 298 Q HA 0.620 4.962 4.340 0.003 0.000 0.256 298 Q C 0.644 176.760 176.000 0.192 0.000 0.951 298 Q CA 0.126 55.949 55.803 0.032 0.000 0.890 298 Q CB 2.247 30.985 28.738 -0.000 0.000 1.279 298 Q HN 0.904 nan 8.270 nan 0.000 0.444 299 G N 0.321 109.199 108.800 0.131 0.000 3.768 299 G HA2 -0.118 3.844 3.960 0.003 0.000 0.214 299 G HA3 -0.118 3.844 3.960 0.003 0.000 0.214 299 G C -0.170 174.718 174.900 -0.019 0.000 1.058 299 G CA -0.568 44.567 45.100 0.057 0.000 0.890 299 G HN 0.575 nan 8.290 nan 0.000 0.393 300 H N 1.540 120.694 119.070 0.140 0.000 2.690 300 H HA 0.426 4.983 4.556 0.003 0.000 0.365 300 H C 1.049 176.406 175.328 0.048 0.000 1.142 300 H CA 1.396 57.494 56.048 0.083 0.000 1.417 300 H CB 1.511 31.325 29.762 0.088 0.000 1.446 300 H HN 0.316 nan 8.280 nan 0.000 0.599 301 T N -0.992 113.669 114.554 0.178 0.000 3.248 301 T HA 0.216 4.568 4.350 0.003 0.000 0.271 301 T C -0.007 174.732 174.700 0.066 0.000 1.005 301 T CA -0.527 61.630 62.100 0.094 0.000 0.902 301 T CB 0.171 69.078 68.868 0.063 0.000 1.102 301 T HN 0.473 nan 8.240 nan 0.000 0.548 302 D N -0.188 120.249 120.400 0.061 0.000 2.725 302 D HA 0.224 4.866 4.640 0.003 0.000 0.292 302 D C -0.793 175.484 176.300 -0.038 0.000 1.288 302 D CA -0.602 53.399 54.000 0.002 0.000 0.784 302 D CB 1.734 42.518 40.800 -0.027 0.000 1.308 302 D HN -0.027 nan 8.370 nan 0.000 0.429 303 V N 1.014 120.869 119.914 -0.097 0.000 2.681 303 V HA 0.011 4.132 4.120 0.003 0.000 0.306 303 V C 0.497 176.488 176.094 -0.171 0.000 1.077 303 V CA 0.137 62.352 62.300 -0.140 0.000 1.224 303 V CB 0.553 32.182 31.823 -0.323 0.000 0.879 303 V HN 0.312 nan 8.190 nan 0.000 0.494 304 V N 7.370 127.214 119.914 -0.116 0.000 2.299 304 V HA 0.139 4.261 4.120 0.003 0.000 0.255 304 V C 0.976 177.012 176.094 -0.097 0.000 1.100 304 V CA 0.025 62.228 62.300 -0.162 0.000 0.938 304 V CB 0.563 32.335 31.823 -0.086 0.000 1.139 304 V HN 0.831 nan 8.190 nan 0.000 0.490 305 I N 3.699 124.198 120.570 -0.118 0.000 2.546 305 I HA 0.026 4.198 4.170 0.003 0.000 0.255 305 I C 1.109 177.292 176.117 0.110 0.000 1.163 305 I CA 1.202 62.487 61.300 -0.025 0.000 1.457 305 I CB 0.402 38.370 38.000 -0.054 0.000 1.092 305 I HN 0.593 nan 8.210 nan 0.000 0.434 306 S N -1.111 114.603 115.700 0.024 0.000 2.536 306 S HA 0.728 5.200 4.470 0.003 0.000 0.271 306 S C -0.470 174.078 174.600 -0.088 0.000 1.134 306 S CA -0.062 58.146 58.200 0.013 0.000 0.897 306 S CB 1.045 64.127 63.200 -0.196 0.000 1.094 306 S HN 0.322 nan 8.310 nan 0.000 0.473 307 T N 0.594 115.092 114.554 -0.094 0.000 2.883 307 T HA 0.933 5.285 4.350 0.003 0.000 0.301 307 T C -0.642 174.021 174.700 -0.062 0.000 1.158 307 T CA -0.607 61.456 62.100 -0.062 0.000 1.007 307 T CB 1.337 70.182 68.868 -0.039 0.000 1.186 307 T HN 1.427 nan 8.240 nan 0.000 0.499 308 A N 0.203 123.037 122.820 0.023 0.000 2.594 308 A HA 0.717 5.038 4.320 0.003 0.000 0.295 308 A C -0.953 176.836 177.584 0.341 0.000 1.071 308 A CA -0.916 51.199 52.037 0.130 0.000 0.685 308 A CB 1.064 20.085 19.000 0.036 0.000 1.285 308 A HN 1.132 nan 8.150 nan 0.000 0.405 309 C N 1.664 121.190 119.300 0.376 0.000 2.351 309 C HA 0.592 5.054 4.460 0.003 0.000 0.326 309 C C 0.401 175.533 174.990 0.237 0.000 1.272 309 C CA -0.575 58.650 59.018 0.344 0.000 1.650 309 C CB 0.569 28.462 27.740 0.255 0.000 2.257 309 C HN 0.916 nan 8.230 nan 0.000 0.505 310 H N 5.086 124.027 119.070 -0.214 0.000 2.897 310 H HA 0.044 4.602 4.556 0.003 0.000 0.347 310 H C -1.253 173.944 175.328 -0.219 0.000 1.068 310 H CA -0.289 55.328 56.048 -0.719 0.000 1.426 310 H CB 1.356 30.668 29.762 -0.750 0.000 1.410 310 H HN 0.487 nan 8.280 nan 0.000 0.597 311 P HA -0.109 nan 4.420 nan 0.000 0.219 311 P C 0.969 178.322 177.300 0.088 0.000 1.150 311 P CA 1.878 64.941 63.100 -0.061 0.000 0.814 311 P CB 0.393 32.002 31.700 -0.151 0.000 0.787 312 T N -5.974 108.737 114.554 0.262 0.000 2.966 312 T HA 0.179 4.531 4.350 0.003 0.000 0.254 312 T C 0.622 175.398 174.700 0.127 0.000 0.961 312 T CA -0.210 61.997 62.100 0.178 0.000 0.915 312 T CB 0.214 69.167 68.868 0.141 0.000 1.186 312 T HN -0.096 nan 8.240 nan 0.000 0.505 313 E N 2.086 122.351 120.200 0.108 0.000 2.249 313 E HA 0.420 4.772 4.350 0.003 0.000 0.263 313 E C -0.696 175.912 176.600 0.013 0.000 0.950 313 E CA -0.882 55.468 56.400 -0.083 0.000 0.827 313 E CB 0.737 30.236 29.700 -0.335 0.000 1.220 313 E HN 0.146 nan 8.360 nan 0.000 0.411 314 N N 1.517 120.239 118.700 0.036 0.000 3.178 314 N HA 0.218 4.960 4.740 0.003 0.000 0.300 314 N C -0.454 175.202 175.510 0.245 0.000 1.242 314 N CA 0.238 53.378 53.050 0.149 0.000 1.192 314 N CB -0.084 38.418 38.487 0.025 0.000 1.463 314 N HN 0.301 nan 8.380 nan 0.000 0.539 315 I N 1.228 121.955 120.570 0.261 0.000 2.545 315 I HA 0.455 4.627 4.170 0.003 0.000 0.292 315 I C -0.096 176.266 176.117 0.409 0.000 1.040 315 I CA -0.707 60.788 61.300 0.326 0.000 1.068 315 I CB 2.130 40.195 38.000 0.107 0.000 1.251 315 I HN -0.089 nan 8.210 nan 0.000 0.424 316 I N 4.483 125.328 120.570 0.458 0.000 2.530 316 I HA 0.630 4.802 4.170 0.003 0.000 0.297 316 I C -0.106 176.313 176.117 0.504 0.000 1.011 316 I CA -0.638 60.876 61.300 0.357 0.000 1.107 316 I CB 2.143 40.072 38.000 -0.119 0.000 1.285 316 I HN 0.596 nan 8.210 nan 0.000 0.436 317 A N 4.292 127.347 122.820 0.391 0.000 2.330 317 A HA 0.837 5.159 4.320 0.003 0.000 0.327 317 A C -0.462 177.203 177.584 0.134 0.000 1.155 317 A CA -0.416 51.727 52.037 0.177 0.000 0.803 317 A CB 1.173 20.016 19.000 -0.262 0.000 1.208 317 A HN 0.712 nan 8.150 nan 0.000 0.477 318 S N 0.388 116.214 115.700 0.211 0.000 2.549 318 S HA 0.884 5.356 4.470 0.003 0.000 0.280 318 S C -0.591 174.064 174.600 0.091 0.000 1.109 318 S CA -0.126 58.182 58.200 0.179 0.000 0.905 318 S CB 1.750 65.198 63.200 0.413 0.000 1.081 318 S HN 2.099 nan 8.310 nan 0.000 0.477 319 A N 1.019 123.767 122.820 -0.122 0.000 2.449 319 A HA 0.985 5.307 4.320 0.003 0.000 0.302 319 A C -0.273 177.089 177.584 -0.369 0.000 1.048 319 A CA -0.569 51.350 52.037 -0.197 0.000 0.708 319 A CB 1.371 20.284 19.000 -0.145 0.000 1.274 319 A HN 1.759 nan 8.150 nan 0.000 0.410 320 A N 1.199 123.788 122.820 -0.385 0.000 2.344 320 A HA 0.844 5.166 4.320 0.003 0.000 0.307 320 A C -0.049 177.426 177.584 -0.182 0.000 1.151 320 A CA -0.660 51.173 52.037 -0.340 0.000 0.842 320 A CB 0.509 19.289 19.000 -0.366 0.000 1.350 320 A HN 0.867 nan 8.150 nan 0.000 0.459 321 L N -0.754 120.364 121.223 -0.174 0.000 2.598 321 L HA 0.193 4.535 4.340 0.003 0.000 0.202 321 L C 1.960 178.783 176.870 -0.079 0.000 1.190 321 L CA -0.149 54.602 54.840 -0.148 0.000 0.869 321 L CB -0.101 41.822 42.059 -0.226 0.000 1.529 321 L HN 1.004 nan 8.230 nan 0.000 0.520 322 E N 0.744 120.907 120.200 -0.062 0.000 2.136 322 E HA -0.304 4.047 4.350 0.003 0.000 0.208 322 E C 1.516 178.112 176.600 -0.006 0.000 1.035 322 E CA 2.064 58.450 56.400 -0.024 0.000 0.838 322 E CB -0.257 29.437 29.700 -0.011 0.000 0.748 322 E HN 0.523 nan 8.360 nan 0.000 0.459 323 N N -0.479 118.217 118.700 -0.005 0.000 2.515 323 N HA -0.060 4.681 4.740 0.003 0.000 0.191 323 N C 0.541 176.064 175.510 0.021 0.000 1.182 323 N CA 0.852 53.908 53.050 0.010 0.000 0.879 323 N CB 0.243 38.739 38.487 0.014 0.000 0.984 323 N HN 0.236 nan 8.380 nan 0.000 0.453 324 D N -0.437 119.976 120.400 0.021 0.000 3.195 324 D HA 0.077 4.718 4.640 0.003 0.000 0.245 324 D C 0.036 176.365 176.300 0.048 0.000 1.462 324 D CA 0.605 54.636 54.000 0.052 0.000 1.259 324 D CB 0.374 41.223 40.800 0.081 0.000 1.199 324 D HN 0.002 nan 8.370 nan 0.000 0.345 325 K N 0.223 120.640 120.400 0.029 0.000 3.500 325 K HA -0.129 4.193 4.320 0.003 0.000 0.313 325 K C 0.023 176.666 176.600 0.073 0.000 1.338 325 K CA 1.087 57.400 56.287 0.043 0.000 0.963 325 K CB -2.297 30.237 32.500 0.056 0.000 1.267 325 K HN 0.493 nan 8.250 nan 0.000 0.448 326 T N -1.580 113.018 114.554 0.073 0.000 2.940 326 T HA 0.803 5.155 4.350 0.003 0.000 0.288 326 T C 0.008 174.754 174.700 0.076 0.000 1.045 326 T CA -1.013 61.126 62.100 0.065 0.000 1.018 326 T CB 2.110 71.010 68.868 0.053 0.000 1.151 326 T HN 0.151 nan 8.240 nan 0.000 0.529 327 I N 0.646 121.201 120.570 -0.026 0.000 2.569 327 I HA 0.520 4.692 4.170 0.003 0.000 0.296 327 I C -0.181 175.902 176.117 -0.057 0.000 1.028 327 I CA -0.895 60.373 61.300 -0.053 0.000 1.082 327 I CB 2.219 40.050 38.000 -0.280 0.000 1.264 327 I HN 0.568 nan 8.210 nan 0.000 0.429 328 K N 5.955 126.384 120.400 0.048 0.000 2.375 328 K HA 0.706 5.028 4.320 0.003 0.000 0.249 328 K C -1.459 175.065 176.600 -0.127 0.000 0.942 328 K CA -0.705 55.482 56.287 -0.166 0.000 0.806 328 K CB 2.619 34.869 32.500 -0.416 0.000 1.227 328 K HN 0.405 nan 8.250 nan 0.000 0.430 329 L N 2.536 123.611 121.223 -0.246 0.000 2.313 329 L HA 0.520 4.862 4.340 0.003 0.000 0.283 329 L C -1.338 175.395 176.870 -0.230 0.000 1.013 329 L CA -0.749 54.082 54.840 -0.015 0.000 0.816 329 L CB 0.787 42.950 42.059 0.174 0.000 1.236 329 L HN 0.508 nan 8.230 nan 0.000 0.419 330 W N 3.118 124.474 121.300 0.094 0.000 2.666 330 W HA 0.659 5.321 4.660 0.004 0.000 0.334 330 W C -0.189 176.487 176.519 0.263 0.000 1.051 330 W CA -0.711 56.708 57.345 0.124 0.000 1.224 330 W CB 1.374 30.910 29.460 0.125 0.000 1.405 330 W HN 0.225 nan 8.180 nan 0.000 0.513 331 K N 1.318 121.942 120.400 0.374 0.000 2.375 331 K HA 0.745 5.066 4.320 0.003 0.000 0.249 331 K C -0.961 175.578 176.600 -0.102 0.000 0.942 331 K CA -0.554 55.830 56.287 0.161 0.000 0.806 331 K CB 2.206 34.708 32.500 0.003 0.000 1.227 331 K HN 0.433 nan 8.250 nan 0.000 0.430 332 S N 1.301 116.742 115.700 -0.431 0.000 2.564 332 S HA 0.273 4.744 4.470 0.003 0.000 0.274 332 S C -0.452 173.960 174.600 -0.314 0.000 1.124 332 S CA -0.680 57.160 58.200 -0.601 0.000 0.869 332 S CB 1.387 63.706 63.200 -1.469 0.000 1.105 332 S HN 0.679 nan 8.310 nan 0.000 0.472 333 D N 1.056 121.332 120.400 -0.206 0.000 2.347 333 D HA 0.114 4.756 4.640 0.003 0.000 0.213 333 D C 1.184 177.439 176.300 -0.075 0.000 0.985 333 D CA 0.650 54.584 54.000 -0.110 0.000 0.879 333 D CB -0.585 40.170 40.800 -0.075 0.000 0.919 333 D HN 0.665 nan 8.370 nan 0.000 0.526 334 C N 0.000 119.233 119.300 -0.112 0.000 2.653 334 C HA 0.000 4.462 4.460 0.003 0.000 0.325 334 C CA 0.000 59.038 59.018 0.034 0.000 1.963 334 C CB 0.000 27.814 27.740 0.124 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568