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 2r2g_1_B DATA FIRST_RESID 5 DATA SEQUENCE GMKSKILIFG GTGYIGNHMV KGSLKLGHPT YVFTRPNSSK TTLLDEFQSL DATA SEQUENCE GAIIVKGELD EHEKLVELMK KVDVVISALA FPQILDQFKI LEAIKVAGNI DATA SEQUENCE KRFLPSDFGV EEDRINALPP FEALIERQRM IRRAIEEANI PYTYVSANCF DATA SEQUENCE ASYFINYLLR PYDPKDEITV YGTGEAKFAM NYEQDIGLYT IKVATDPRAL DATA SEQUENCE NRVVIYRPST NIITQLELIS RWEKKIGKKF KKIHVPEEEI VALTKELPEP DATA SEQUENCE ENIPIAILHC LFIDGATMSY DFKENDVEAS TLYPELKFTT IDELLDIFVH DATA SEQUENCE DPPPPASAAF 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.974 3.960 0.024 0.000 0.244 5 G C 0.000 174.890 174.900 -0.017 0.000 0.946 5 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 6 M N 1.411 120.998 119.600 -0.021 0.000 2.356 6 M HA 0.315 4.810 4.480 0.024 0.000 0.262 6 M C 0.100 176.404 176.300 0.007 0.000 1.097 6 M CA 0.059 55.356 55.300 -0.004 0.000 0.991 6 M CB 0.515 33.112 32.600 -0.005 0.000 1.450 6 M HN 0.020 nan 8.290 nan 0.000 0.495 7 K N 2.173 122.564 120.400 -0.015 0.000 2.489 7 K HA 0.115 4.449 4.320 0.024 0.000 0.278 7 K C 0.188 176.867 176.600 0.132 0.000 1.000 7 K CA 0.250 56.537 56.287 0.001 0.000 1.012 7 K CB 0.527 32.928 32.500 -0.165 0.000 0.903 7 K HN 0.075 nan 8.250 nan 0.000 0.485 8 S N 2.607 118.450 115.700 0.238 0.000 2.560 8 S HA 0.032 4.516 4.470 0.024 0.000 0.284 8 S C 0.230 174.950 174.600 0.200 0.000 1.327 8 S CA -0.171 58.132 58.200 0.173 0.000 1.055 8 S CB 0.472 63.734 63.200 0.104 0.000 0.868 8 S HN 0.233 nan 8.310 nan 0.000 0.506 9 K N 2.405 122.882 120.400 0.128 0.000 2.276 9 K HA 0.387 4.721 4.320 0.024 0.000 0.283 9 K C -0.521 176.143 176.600 0.106 0.000 1.044 9 K CA 0.021 56.402 56.287 0.157 0.000 0.944 9 K CB 0.583 33.191 32.500 0.179 0.000 1.012 9 K HN 0.494 nan 8.250 nan 0.000 0.472 10 I N 4.091 124.734 120.570 0.121 0.000 2.404 10 I HA 0.222 4.406 4.170 0.024 0.000 0.293 10 I C -0.869 175.316 176.117 0.114 0.000 0.992 10 I CA -1.199 60.134 61.300 0.055 0.000 1.149 10 I CB 1.427 39.395 38.000 -0.054 0.000 1.315 10 I HN 0.331 nan 8.210 nan 0.000 0.446 11 L N 8.390 129.647 121.223 0.057 0.000 2.305 11 L HA 0.605 4.959 4.340 0.024 0.000 0.284 11 L C -0.893 175.959 176.870 -0.029 0.000 1.013 11 L CA -0.043 54.796 54.840 -0.002 0.000 0.819 11 L CB 1.038 43.037 42.059 -0.100 0.000 1.227 11 L HN 0.400 nan 8.230 nan 0.000 0.417 12 I N 5.417 125.938 120.570 -0.081 0.000 2.406 12 I HA 0.343 4.527 4.170 0.024 0.000 0.290 12 I C -0.923 175.149 176.117 -0.076 0.000 0.999 12 I CA -0.386 60.903 61.300 -0.018 0.000 1.124 12 I CB 1.333 39.319 38.000 -0.024 0.000 1.289 12 I HN 0.441 nan 8.210 nan 0.000 0.441 13 F N 3.273 123.314 119.950 0.153 0.000 2.404 13 F HA 0.507 5.049 4.527 0.024 0.000 0.339 13 F C 1.251 177.153 175.800 0.170 0.000 1.105 13 F CA -0.165 57.946 58.000 0.185 0.000 1.087 13 F CB 1.707 40.793 39.000 0.142 0.000 1.143 13 F HN 0.700 nan 8.300 nan 0.000 0.491 14 G N 1.908 110.914 108.800 0.343 0.000 2.147 14 G HA2 -0.256 3.719 3.960 0.024 0.000 0.244 14 G HA3 -0.256 3.719 3.960 0.024 0.000 0.244 14 G C 1.237 176.243 174.900 0.177 0.000 1.005 14 G CA 0.267 45.513 45.100 0.242 0.000 0.713 14 G HN 1.185 nan 8.290 nan 0.000 0.515 15 G N -0.017 108.880 108.800 0.163 0.000 2.462 15 G HA2 0.019 3.994 3.960 0.024 0.000 0.220 15 G HA3 0.019 3.994 3.960 0.024 0.000 0.220 15 G C 1.739 176.799 174.900 0.267 0.000 1.121 15 G CA 2.065 47.239 45.100 0.123 0.000 0.758 15 G HN 1.511 nan 8.290 nan 0.000 0.559 16 T N -1.559 113.154 114.554 0.266 0.000 3.129 16 T HA 0.381 4.745 4.350 0.024 0.000 0.251 16 T C 1.424 176.191 174.700 0.112 0.000 1.117 16 T CA 0.356 62.572 62.100 0.193 0.000 1.034 16 T CB 0.294 69.204 68.868 0.070 0.000 0.968 16 T HN 0.269 nan 8.240 nan 0.000 0.526 17 G N -0.153 108.722 108.800 0.125 0.000 2.683 17 G HA2 0.298 4.273 3.960 0.024 0.000 0.260 17 G HA3 0.298 4.273 3.960 0.024 0.000 0.260 17 G C 0.289 175.263 174.900 0.125 0.000 1.238 17 G CA -0.449 44.729 45.100 0.129 0.000 0.934 17 G HN 0.193 nan 8.290 nan 0.000 0.534 18 Y N 0.060 120.408 120.300 0.080 0.000 2.097 18 Y HA -0.152 4.412 4.550 0.023 0.000 0.282 18 Y C 2.438 178.406 175.900 0.113 0.000 1.152 18 Y CA 2.197 60.366 58.100 0.115 0.000 1.136 18 Y CB -0.069 38.509 38.460 0.196 0.000 0.975 18 Y HN 0.272 nan 8.280 nan 0.000 0.498 19 I N -0.061 120.554 120.570 0.076 0.000 3.035 19 I HA 0.136 4.320 4.170 0.024 0.000 0.271 19 I C 2.382 178.420 176.117 -0.132 0.000 1.190 19 I CA 1.224 62.453 61.300 -0.119 0.000 1.472 19 I CB -0.692 37.238 38.000 -0.118 0.000 1.116 19 I HN 0.243 nan 8.210 nan 0.000 0.443 20 G N 1.071 109.837 108.800 -0.056 0.000 2.442 20 G HA2 -0.379 3.595 3.960 0.024 0.000 0.219 20 G HA3 -0.379 3.595 3.960 0.024 0.000 0.219 20 G C 1.337 176.185 174.900 -0.086 0.000 1.141 20 G CA 1.194 46.261 45.100 -0.055 0.000 0.763 20 G HN 0.637 nan 8.290 nan 0.000 0.554 21 N N -0.480 118.169 118.700 -0.085 0.000 2.223 21 N HA -0.165 4.590 4.740 0.024 0.000 0.185 21 N C 1.836 177.189 175.510 -0.261 0.000 1.016 21 N CA 1.539 54.560 53.050 -0.049 0.000 0.863 21 N CB -0.582 37.878 38.487 -0.044 0.000 0.983 21 N HN 0.368 nan 8.380 nan 0.000 0.429 22 H N -0.512 118.462 119.070 -0.160 0.000 2.462 22 H HA 0.095 4.665 4.556 0.023 0.000 0.292 22 H C 1.697 176.908 175.328 -0.195 0.000 1.049 22 H CA 1.126 57.052 56.048 -0.203 0.000 1.334 22 H CB -0.019 29.568 29.762 -0.292 0.000 1.404 22 H HN 0.406 nan 8.280 nan 0.000 0.544 23 M N -0.346 119.183 119.600 -0.118 0.000 2.236 23 M HA -0.092 4.402 4.480 0.024 0.000 0.266 23 M C 2.430 178.626 176.300 -0.174 0.000 1.070 23 M CA 0.643 55.862 55.300 -0.135 0.000 1.137 23 M CB 0.202 32.710 32.600 -0.153 0.000 1.378 23 M HN -0.028 nan 8.290 nan 0.000 0.426 24 V N 0.654 120.403 119.914 -0.274 0.000 2.307 24 V HA -0.272 3.863 4.120 0.024 0.000 0.245 24 V C 2.112 177.995 176.094 -0.351 0.000 1.045 24 V CA 1.806 63.846 62.300 -0.434 0.000 1.024 24 V CB -0.640 30.604 31.823 -0.964 0.000 0.651 24 V HN 0.431 nan 8.190 nan 0.000 0.449 25 K N 0.302 120.536 120.400 -0.277 0.000 2.057 25 K HA -0.081 4.253 4.320 0.024 0.000 0.207 25 K C 2.237 178.772 176.600 -0.109 0.000 1.049 25 K CA 1.422 57.616 56.287 -0.154 0.000 0.931 25 K CB -0.649 31.803 32.500 -0.079 0.000 0.714 25 K HN 0.542 nan 8.250 nan 0.000 0.440 26 G N 0.305 109.045 108.800 -0.100 0.000 2.422 26 G HA2 -0.254 3.721 3.960 0.024 0.000 0.218 26 G HA3 -0.254 3.721 3.960 0.024 0.000 0.218 26 G C 1.523 176.384 174.900 -0.065 0.000 1.140 26 G CA 0.915 45.966 45.100 -0.082 0.000 0.775 26 G HN 0.285 nan 8.290 nan 0.000 0.545 27 S N -0.162 115.494 115.700 -0.073 0.000 2.368 27 S HA 0.041 4.525 4.470 0.024 0.000 0.224 27 S C 2.401 177.004 174.600 0.005 0.000 1.029 27 S CA 0.796 58.986 58.200 -0.017 0.000 0.988 27 S CB -0.218 62.940 63.200 -0.070 0.000 0.838 27 S HN 0.329 nan 8.310 nan 0.000 0.462 28 L N 1.176 122.359 121.223 -0.067 0.000 2.109 28 L HA 0.002 4.357 4.340 0.024 0.000 0.207 28 L C 2.641 179.473 176.870 -0.064 0.000 1.086 28 L CA 1.366 56.164 54.840 -0.070 0.000 0.760 28 L CB -0.450 41.550 42.059 -0.098 0.000 0.910 28 L HN 0.323 nan 8.230 nan 0.000 0.437 29 K N 0.946 121.307 120.400 -0.065 0.000 2.147 29 K HA -0.140 4.194 4.320 0.024 0.000 0.205 29 K C 1.804 178.356 176.600 -0.081 0.000 1.049 29 K CA 1.180 57.426 56.287 -0.069 0.000 0.936 29 K CB 0.002 32.460 32.500 -0.069 0.000 0.722 29 K HN 0.297 nan 8.250 nan 0.000 0.446 30 L N 0.133 121.314 121.223 -0.071 0.000 2.612 30 L HA 0.147 4.502 4.340 0.024 0.000 0.230 30 L C 0.931 177.681 176.870 -0.200 0.000 1.140 30 L CA 0.406 55.183 54.840 -0.105 0.000 0.896 30 L CB 0.144 42.188 42.059 -0.024 0.000 1.065 30 L HN 0.542 nan 8.230 nan 0.000 0.447 31 G N -0.531 108.180 108.800 -0.148 0.000 2.143 31 G HA2 -0.250 3.724 3.960 0.024 0.000 0.248 31 G HA3 -0.250 3.724 3.960 0.024 0.000 0.248 31 G C 0.164 174.941 174.900 -0.204 0.000 0.991 31 G CA -0.274 44.723 45.100 -0.172 0.000 0.689 31 G HN 0.422 nan 8.290 nan 0.000 0.522 32 H N 0.560 119.591 119.070 -0.065 0.000 2.548 32 H HA 0.309 4.879 4.556 0.024 0.000 0.331 32 H C -2.212 173.083 175.328 -0.056 0.000 1.093 32 H CA -1.514 54.505 56.048 -0.048 0.000 1.367 32 H CB 1.273 31.010 29.762 -0.042 0.000 1.455 32 H HN 0.090 nan 8.280 nan 0.000 0.519 33 P HA 0.035 nan 4.420 nan 0.000 0.267 33 P C -0.574 176.725 177.300 -0.002 0.000 1.205 33 P CA 0.264 63.362 63.100 -0.002 0.000 0.765 33 P CB 0.595 32.324 31.700 0.048 0.000 0.828 34 T N 3.582 118.052 114.554 -0.139 0.000 2.809 34 T HA 0.394 4.758 4.350 0.024 0.000 0.284 34 T C -0.801 173.750 174.700 -0.248 0.000 0.992 34 T CA -0.267 61.761 62.100 -0.120 0.000 0.957 34 T CB 0.255 69.043 68.868 -0.134 0.000 0.942 34 T HN 0.120 nan 8.240 nan 0.000 0.439 35 Y N 1.489 121.746 120.300 -0.072 0.000 2.330 35 Y HA 0.562 5.126 4.550 0.024 0.000 0.336 35 Y C 0.054 175.896 175.900 -0.096 0.000 1.036 35 Y CA -0.944 57.115 58.100 -0.068 0.000 1.125 35 Y CB 1.369 39.793 38.460 -0.060 0.000 1.194 35 Y HN 0.307 nan 8.280 nan 0.000 0.469 36 V N 5.227 125.174 119.914 0.054 0.000 2.376 36 V HA 0.210 4.344 4.120 0.024 0.000 0.287 36 V C -0.766 175.366 176.094 0.063 0.000 1.015 36 V CA -1.008 61.308 62.300 0.027 0.000 0.834 36 V CB 0.943 32.790 31.823 0.041 0.000 1.001 36 V HN 0.548 nan 8.190 nan 0.000 0.428 37 F N 4.072 123.927 119.950 -0.159 0.000 2.410 37 F HA 0.652 5.194 4.527 0.024 0.000 0.348 37 F C 0.446 176.252 175.800 0.011 0.000 1.106 37 F CA 0.573 58.495 58.000 -0.129 0.000 1.163 37 F CB 1.376 40.148 39.000 -0.380 0.000 1.129 37 F HN 0.525 nan 8.300 nan 0.000 0.516 38 T N 5.910 120.249 114.554 -0.359 0.000 2.923 38 T HA 0.437 4.802 4.350 0.024 0.000 0.311 38 T C -0.613 173.931 174.700 -0.260 0.000 1.183 38 T CA -0.834 61.173 62.100 -0.155 0.000 1.020 38 T CB 0.919 69.754 68.868 -0.055 0.000 1.165 38 T HN 0.688 nan 8.240 nan 0.000 0.482 39 R N 3.358 123.802 120.500 -0.092 0.000 2.643 39 R HA 0.224 4.579 4.340 0.024 0.000 0.270 39 R C -1.665 174.589 176.300 -0.077 0.000 1.061 39 R CA -1.309 54.750 56.100 -0.068 0.000 1.107 39 R CB 0.369 30.677 30.300 0.015 0.000 0.999 39 R HN 0.448 nan 8.270 nan 0.000 0.460 40 P HA -0.131 nan 4.420 nan 0.000 0.220 40 P C 0.197 177.479 177.300 -0.031 0.000 1.148 40 P CA 1.131 64.200 63.100 -0.052 0.000 0.803 40 P CB 0.161 31.840 31.700 -0.035 0.000 0.782 41 N N -1.607 117.083 118.700 -0.016 0.000 2.268 41 N HA 0.019 4.773 4.740 0.024 0.000 0.204 41 N C 0.158 175.664 175.510 -0.008 0.000 1.124 41 N CA 0.049 53.094 53.050 -0.008 0.000 0.838 41 N CB -0.362 38.127 38.487 0.004 0.000 0.994 41 N HN -0.105 nan 8.380 nan 0.000 0.489 42 S N 0.763 116.455 115.700 -0.014 0.000 2.563 42 S HA 0.053 4.537 4.470 0.024 0.000 0.284 42 S C 1.246 175.834 174.600 -0.021 0.000 1.331 42 S CA -0.037 58.157 58.200 -0.011 0.000 1.047 42 S CB 0.493 63.684 63.200 -0.016 0.000 0.859 42 S HN 0.479 nan 8.310 nan 0.000 0.514 43 S N 3.190 118.879 115.700 -0.019 0.000 2.575 43 S HA 0.226 4.710 4.470 0.024 0.000 0.215 43 S C 0.546 175.119 174.600 -0.045 0.000 0.966 43 S CA -0.338 57.846 58.200 -0.026 0.000 0.911 43 S CB -0.002 63.188 63.200 -0.016 0.000 0.780 43 S HN 0.635 nan 8.310 nan 0.000 0.514 44 K N 3.078 123.444 120.400 -0.055 0.000 2.968 44 K HA 0.099 4.434 4.320 0.024 0.000 0.249 44 K C 1.491 178.014 176.600 -0.130 0.000 1.062 44 K CA 0.576 56.805 56.287 -0.097 0.000 1.215 44 K CB -0.842 31.598 32.500 -0.100 0.000 1.097 44 K HN 0.725 nan 8.250 nan 0.000 0.462 45 T N -2.202 112.293 114.554 -0.097 0.000 2.746 45 T HA -0.196 4.168 4.350 0.024 0.000 0.267 45 T C 2.081 176.709 174.700 -0.121 0.000 1.039 45 T CA 2.084 64.126 62.100 -0.096 0.000 1.142 45 T CB -0.462 68.366 68.868 -0.066 0.000 0.866 45 T HN 0.350 nan 8.240 nan 0.000 0.444 46 T N 0.175 114.657 114.554 -0.121 0.000 2.951 46 T HA 0.101 4.465 4.350 0.024 0.000 0.268 46 T C 1.869 176.450 174.700 -0.199 0.000 1.073 46 T CA 0.795 62.818 62.100 -0.127 0.000 1.134 46 T CB -0.570 68.240 68.868 -0.097 0.000 0.884 46 T HN 0.240 nan 8.240 nan 0.000 0.479 47 L N 0.616 121.672 121.223 -0.278 0.000 2.109 47 L HA 0.325 4.679 4.340 0.024 0.000 0.207 47 L C 2.264 178.687 176.870 -0.745 0.000 1.086 47 L CA 1.268 55.810 54.840 -0.497 0.000 0.760 47 L CB -0.760 40.987 42.059 -0.519 0.000 0.910 47 L HN 0.270 nan 8.230 nan 0.000 0.437 48 L N -0.653 120.275 121.223 -0.491 0.000 2.093 48 L HA -0.207 4.147 4.340 0.024 0.000 0.208 48 L C 2.194 178.963 176.870 -0.168 0.000 1.085 48 L CA 1.580 56.221 54.840 -0.332 0.000 0.755 48 L CB -0.576 41.390 42.059 -0.154 0.000 0.904 48 L HN 0.320 nan 8.230 nan 0.000 0.435 49 D N -0.147 120.163 120.400 -0.150 0.000 2.144 49 D HA -0.241 4.413 4.640 0.024 0.000 0.200 49 D C 2.124 178.388 176.300 -0.059 0.000 0.978 49 D CA 1.018 54.970 54.000 -0.080 0.000 0.833 49 D CB 0.194 40.950 40.800 -0.075 0.000 0.961 49 D HN 0.261 nan 8.370 nan 0.000 0.470 50 E N -0.810 119.324 120.200 -0.110 0.000 2.077 50 E HA -0.176 4.189 4.350 0.024 0.000 0.193 50 E C 2.001 178.661 176.600 0.099 0.000 0.989 50 E CA 0.739 57.112 56.400 -0.044 0.000 0.800 50 E CB -0.259 29.382 29.700 -0.099 0.000 0.746 50 E HN 0.432 nan 8.360 nan 0.000 0.452 51 F N 0.694 120.607 119.950 -0.061 0.000 2.134 51 F HA -0.235 4.307 4.527 0.024 0.000 0.299 51 F C 2.824 178.584 175.800 -0.066 0.000 1.097 51 F CA 0.931 58.891 58.000 -0.067 0.000 1.264 51 F CB -0.149 38.810 39.000 -0.069 0.000 1.001 51 F HN 0.186 nan 8.300 nan 0.000 0.479 52 Q N 0.721 120.606 119.800 0.141 0.000 2.084 52 Q HA -0.206 4.148 4.340 0.024 0.000 0.202 52 Q C 2.244 178.255 176.000 0.018 0.000 0.978 52 Q CA 2.223 58.054 55.803 0.047 0.000 0.844 52 Q CB -0.078 28.670 28.738 0.017 0.000 0.898 52 Q HN 0.372 nan 8.270 nan 0.000 0.426 53 S N -0.424 115.288 115.700 0.020 0.000 2.447 53 S HA -0.080 4.405 4.470 0.024 0.000 0.233 53 S C 1.677 176.279 174.600 0.004 0.000 1.006 53 S CA 0.721 58.923 58.200 0.004 0.000 0.957 53 S CB -0.218 62.982 63.200 -0.000 0.000 0.773 53 S HN 0.433 nan 8.310 nan 0.000 0.507 54 L N 0.548 121.783 121.223 0.020 0.000 2.558 54 L HA 0.333 4.687 4.340 0.024 0.000 0.225 54 L C 1.955 178.809 176.870 -0.027 0.000 1.128 54 L CA 0.512 55.353 54.840 0.002 0.000 0.868 54 L CB -0.245 41.826 42.059 0.020 0.000 1.006 54 L HN 0.640 nan 8.230 nan 0.000 0.454 55 G N -0.560 108.221 108.800 -0.031 0.000 2.229 55 G HA2 -0.184 3.790 3.960 0.024 0.000 0.189 55 G HA3 -0.184 3.790 3.960 0.024 0.000 0.189 55 G C 0.400 175.243 174.900 -0.095 0.000 1.000 55 G CA -0.176 44.888 45.100 -0.061 0.000 0.663 55 G HN 0.392 nan 8.290 nan 0.000 0.493 56 A N 0.206 122.974 122.820 -0.086 0.000 2.425 56 A HA 0.664 4.999 4.320 0.024 0.000 0.242 56 A C 0.388 177.890 177.584 -0.138 0.000 1.077 56 A CA 0.297 52.254 52.037 -0.133 0.000 0.781 56 A CB 0.228 19.157 19.000 -0.117 0.000 1.020 56 A HN 0.760 nan 8.150 nan 0.000 0.494 57 I N 2.938 123.366 120.570 -0.238 0.000 2.312 57 I HA 0.184 4.369 4.170 0.024 0.000 0.290 57 I C -0.555 175.509 176.117 -0.088 0.000 1.008 57 I CA -0.460 60.705 61.300 -0.224 0.000 1.226 57 I CB 0.978 38.675 38.000 -0.504 0.000 1.371 57 I HN 0.383 nan 8.210 nan 0.000 0.468 58 I N 7.552 128.108 120.570 -0.023 0.000 2.395 58 I HA 0.278 4.462 4.170 0.024 0.000 0.289 58 I C 0.073 176.198 176.117 0.013 0.000 1.023 58 I CA -0.543 60.763 61.300 0.011 0.000 1.350 58 I CB 1.353 39.358 38.000 0.009 0.000 1.409 58 I HN 0.140 nan 8.210 nan 0.000 0.507 59 V N 7.076 126.990 119.914 0.001 0.000 2.409 59 V HA 0.324 4.458 4.120 0.024 0.000 0.290 59 V C 0.170 176.115 176.094 -0.247 0.000 1.017 59 V CA -0.989 61.295 62.300 -0.026 0.000 0.841 59 V CB 1.654 33.551 31.823 0.123 0.000 1.003 59 V HN 0.617 nan 8.190 nan 0.000 0.426 60 K N 3.056 123.324 120.400 -0.219 0.000 2.172 60 K HA 0.796 5.130 4.320 0.024 0.000 0.276 60 K C 0.364 176.739 176.600 -0.374 0.000 1.013 60 K CA -0.109 55.992 56.287 -0.309 0.000 0.913 60 K CB 1.869 34.277 32.500 -0.153 0.000 1.055 60 K HN 0.967 nan 8.250 nan 0.000 0.461 61 G N 1.447 109.933 108.800 -0.524 0.000 2.313 61 G HA2 0.101 4.075 3.960 0.024 0.000 0.296 61 G HA3 0.101 4.075 3.960 0.024 0.000 0.296 61 G C -1.677 173.180 174.900 -0.072 0.000 1.356 61 G CA -0.725 44.225 45.100 -0.249 0.000 0.833 61 G HN 0.370 nan 8.290 nan 0.000 0.552 62 E N -0.173 120.179 120.200 0.253 0.000 2.221 62 E HA 0.438 4.802 4.350 0.024 0.000 0.268 62 E C 1.137 178.004 176.600 0.445 0.000 0.933 62 E CA -0.869 55.722 56.400 0.317 0.000 0.809 62 E CB 2.277 32.084 29.700 0.177 0.000 1.190 62 E HN 0.369 nan 8.360 nan 0.000 0.406 63 L N 0.737 122.168 121.223 0.347 0.000 2.265 63 L HA -0.154 4.200 4.340 0.024 0.000 0.215 63 L C 1.095 178.038 176.870 0.121 0.000 1.117 63 L CA 0.817 55.763 54.840 0.177 0.000 0.782 63 L CB -0.118 41.999 42.059 0.096 0.000 0.914 63 L HN 0.344 nan 8.230 nan 0.000 0.441 64 D N 0.247 120.732 120.400 0.141 0.000 2.348 64 D HA -0.074 4.580 4.640 0.024 0.000 0.216 64 D C 0.586 176.964 176.300 0.130 0.000 0.970 64 D CA 0.655 54.724 54.000 0.114 0.000 0.889 64 D CB 0.039 40.896 40.800 0.096 0.000 0.912 64 D HN 0.389 nan 8.370 nan 0.000 0.524 65 E N 0.210 120.505 120.200 0.157 0.000 1.979 65 E HA 0.004 4.369 4.350 0.024 0.000 0.285 65 E C 0.743 177.420 176.600 0.130 0.000 1.188 65 E CA -0.162 56.329 56.400 0.152 0.000 1.214 65 E CB 0.359 30.167 29.700 0.180 0.000 1.210 65 E HN 0.277 nan 8.360 nan 0.000 0.477 66 H N 2.861 121.954 119.070 0.039 0.000 2.289 66 H HA -0.217 4.354 4.556 0.024 0.000 0.294 66 H C 1.445 176.782 175.328 0.014 0.000 1.095 66 H CA 2.401 58.456 56.048 0.012 0.000 1.256 66 H CB 0.428 30.194 29.762 0.006 0.000 1.359 66 H HN 0.408 nan 8.280 nan 0.000 0.487 67 E N 0.138 120.355 120.200 0.029 0.000 2.085 67 E HA -0.229 4.135 4.350 0.024 0.000 0.194 67 E C 2.302 178.871 176.600 -0.052 0.000 0.994 67 E CA 1.192 57.575 56.400 -0.029 0.000 0.801 67 E CB -0.105 29.628 29.700 0.055 0.000 0.743 67 E HN 0.497 nan 8.360 nan 0.000 0.453 68 K N 1.156 121.562 120.400 0.011 0.000 2.026 68 K HA -0.159 4.175 4.320 0.024 0.000 0.208 68 K C 2.228 178.831 176.600 0.005 0.000 1.048 68 K CA 0.974 57.289 56.287 0.048 0.000 0.929 68 K CB -0.081 32.502 32.500 0.139 0.000 0.713 68 K HN 0.074 nan 8.250 nan 0.000 0.439 69 L N 0.675 121.866 121.223 -0.053 0.000 2.042 69 L HA -0.202 4.152 4.340 0.024 0.000 0.210 69 L C 2.451 179.228 176.870 -0.155 0.000 1.076 69 L CA 1.014 55.781 54.840 -0.123 0.000 0.749 69 L CB -0.498 41.453 42.059 -0.181 0.000 0.893 69 L HN 0.060 nan 8.230 nan 0.000 0.432 70 V N -0.437 119.334 119.914 -0.237 0.000 2.295 70 V HA -0.245 3.889 4.120 0.024 0.000 0.246 70 V C 2.523 178.542 176.094 -0.124 0.000 1.049 70 V CA 1.669 63.842 62.300 -0.212 0.000 1.024 70 V CB -0.500 31.164 31.823 -0.264 0.000 0.648 70 V HN 0.424 nan 8.190 nan 0.000 0.447 71 E N -0.200 119.945 120.200 -0.092 0.000 2.204 71 E HA -0.183 4.181 4.350 0.024 0.000 0.195 71 E C 2.013 178.569 176.600 -0.073 0.000 0.990 71 E CA 0.941 57.304 56.400 -0.061 0.000 0.821 71 E CB -0.371 29.311 29.700 -0.030 0.000 0.750 71 E HN 0.485 nan 8.360 nan 0.000 0.477 72 L N 0.249 121.425 121.223 -0.078 0.000 2.072 72 L HA -0.059 4.295 4.340 0.024 0.000 0.205 72 L C 2.057 178.828 176.870 -0.165 0.000 1.079 72 L CA 1.343 56.113 54.840 -0.117 0.000 0.752 72 L CB -0.457 41.561 42.059 -0.070 0.000 0.906 72 L HN -0.008 nan 8.230 nan 0.000 0.436 73 M N -0.201 119.323 119.600 -0.126 0.000 2.106 73 M HA -0.263 4.231 4.480 0.024 0.000 0.259 73 M C 2.142 178.374 176.300 -0.114 0.000 1.068 73 M CA 1.670 56.901 55.300 -0.116 0.000 1.100 73 M CB -1.156 31.381 32.600 -0.105 0.000 1.351 73 M HN 0.285 nan 8.290 nan 0.000 0.404 74 K N 0.058 120.397 120.400 -0.102 0.000 2.281 74 K HA -0.143 4.192 4.320 0.024 0.000 0.203 74 K C 1.647 178.192 176.600 -0.091 0.000 1.046 74 K CA 0.941 57.180 56.287 -0.080 0.000 0.938 74 K CB -0.078 32.385 32.500 -0.062 0.000 0.737 74 K HN 0.432 nan 8.250 nan 0.000 0.458 75 K N 0.591 120.903 120.400 -0.145 0.000 2.404 75 K HA 0.039 4.373 4.320 0.024 0.000 0.194 75 K C 0.634 177.113 176.600 -0.203 0.000 1.023 75 K CA 0.129 56.313 56.287 -0.171 0.000 1.094 75 K CB 0.599 32.952 32.500 -0.244 0.000 0.841 75 K HN 0.014 nan 8.250 nan 0.000 0.523 76 V N -2.791 117.010 119.914 -0.189 0.000 3.181 76 V HA 0.363 4.497 4.120 0.024 0.000 0.314 76 V C -0.282 175.782 176.094 -0.050 0.000 1.173 76 V CA -0.804 61.418 62.300 -0.129 0.000 1.052 76 V CB 2.004 33.720 31.823 -0.178 0.000 1.123 76 V HN -0.127 nan 8.190 nan 0.000 0.454 77 D N -0.329 120.065 120.400 -0.009 0.000 2.531 77 D HA 0.252 4.907 4.640 0.024 0.000 0.263 77 D C 0.100 176.413 176.300 0.021 0.000 1.057 77 D CA 0.790 54.795 54.000 0.008 0.000 0.909 77 D CB 1.628 42.442 40.800 0.023 0.000 1.236 77 D HN 0.383 nan 8.370 nan 0.000 0.494 78 V N 1.841 121.771 119.914 0.027 0.000 2.604 78 V HA 0.403 4.537 4.120 0.024 0.000 0.305 78 V C -0.255 175.895 176.094 0.094 0.000 1.043 78 V CA -0.770 61.563 62.300 0.056 0.000 0.888 78 V CB 2.805 34.637 31.823 0.015 0.000 0.995 78 V HN -0.201 nan 8.190 nan 0.000 0.429 79 V N 5.865 125.891 119.914 0.187 0.000 2.444 79 V HA 0.563 4.697 4.120 0.024 0.000 0.294 79 V C -0.455 175.890 176.094 0.419 0.000 1.022 79 V CA -0.353 62.120 62.300 0.288 0.000 0.850 79 V CB 1.757 33.752 31.823 0.287 0.000 0.992 79 V HN 0.687 nan 8.190 nan 0.000 0.426 80 I N 3.311 124.092 120.570 0.352 0.000 2.465 80 I HA 0.489 4.673 4.170 0.024 0.000 0.291 80 I C -0.077 176.290 176.117 0.418 0.000 1.014 80 I CA -0.303 61.197 61.300 0.333 0.000 1.093 80 I CB 2.201 40.336 38.000 0.224 0.000 1.267 80 I HN 0.590 nan 8.210 nan 0.000 0.431 81 S N 4.445 120.387 115.700 0.402 0.000 2.456 81 S HA 0.705 5.189 4.470 0.024 0.000 0.316 81 S C 0.117 174.945 174.600 0.381 0.000 1.089 81 S CA -0.342 58.096 58.200 0.397 0.000 1.101 81 S CB 1.330 64.722 63.200 0.321 0.000 0.995 81 S HN 0.721 nan 8.310 nan 0.000 0.468 82 A N 5.792 128.801 122.820 0.316 0.000 2.676 82 A HA 0.442 4.776 4.320 0.024 0.000 0.297 82 A C 0.188 177.897 177.584 0.209 0.000 1.132 82 A CA -0.429 51.764 52.037 0.260 0.000 0.972 82 A CB -0.183 18.875 19.000 0.098 0.000 1.197 82 A HN 0.754 nan 8.150 nan 0.000 0.524 83 L N 0.213 121.559 121.223 0.204 0.000 2.473 83 L HA 0.400 4.754 4.340 0.024 0.000 0.268 83 L C 1.110 178.039 176.870 0.098 0.000 1.215 83 L CA -0.326 54.609 54.840 0.158 0.000 0.823 83 L CB 0.668 42.815 42.059 0.147 0.000 1.099 83 L HN 0.399 nan 8.230 nan 0.000 0.483 84 A N 1.332 124.202 122.820 0.084 0.000 2.272 84 A HA 0.297 4.631 4.320 0.024 0.000 0.275 84 A C 0.901 178.540 177.584 0.091 0.000 1.096 84 A CA -0.237 51.820 52.037 0.033 0.000 0.822 84 A CB 0.063 19.091 19.000 0.047 0.000 1.088 84 A HN 0.722 nan 8.150 nan 0.000 0.495 85 F N 0.259 120.262 119.950 0.088 0.000 2.085 85 F HA -0.184 4.357 4.527 0.023 0.000 0.299 85 F C -0.381 175.484 175.800 0.109 0.000 1.096 85 F CA 2.478 60.552 58.000 0.122 0.000 1.227 85 F CB -0.971 38.152 39.000 0.204 0.000 0.983 85 F HN 0.411 nan 8.300 nan 0.000 0.482 86 P HA -0.169 nan 4.420 nan 0.000 0.221 86 P C 0.568 177.963 177.300 0.158 0.000 1.145 86 P CA 1.335 64.552 63.100 0.196 0.000 0.795 86 P CB 0.005 31.797 31.700 0.153 0.000 0.775 87 Q N -1.858 118.037 119.800 0.158 0.000 2.188 87 Q HA 0.233 4.587 4.340 0.024 0.000 0.212 87 Q C 1.514 177.589 176.000 0.125 0.000 0.846 87 Q CA -0.124 55.756 55.803 0.129 0.000 0.989 87 Q CB -0.558 28.250 28.738 0.117 0.000 1.114 87 Q HN 0.230 nan 8.270 nan 0.000 0.488 88 I N -0.245 120.417 120.570 0.154 0.000 2.127 88 I HA -0.317 3.867 4.170 0.024 0.000 0.241 88 I C 1.548 177.740 176.117 0.126 0.000 1.075 88 I CA 1.442 62.822 61.300 0.133 0.000 1.334 88 I CB -0.167 37.937 38.000 0.173 0.000 1.040 88 I HN 0.302 nan 8.210 nan 0.000 0.405 89 L N 0.076 121.399 121.223 0.167 0.000 2.376 89 L HA -0.139 4.215 4.340 0.024 0.000 0.219 89 L C 1.613 178.638 176.870 0.258 0.000 1.133 89 L CA 0.652 55.653 54.840 0.269 0.000 0.816 89 L CB -0.683 41.501 42.059 0.209 0.000 0.933 89 L HN 0.271 nan 8.230 nan 0.000 0.449 90 D N 0.228 120.716 120.400 0.147 0.000 2.350 90 D HA -0.151 4.503 4.640 0.024 0.000 0.216 90 D C 2.012 178.344 176.300 0.052 0.000 0.968 90 D CA 0.772 54.834 54.000 0.104 0.000 0.894 90 D CB 0.071 40.919 40.800 0.080 0.000 0.909 90 D HN 0.438 nan 8.370 nan 0.000 0.520 91 Q N -0.866 118.951 119.800 0.029 0.000 2.437 91 Q HA -0.065 4.289 4.340 0.024 0.000 0.210 91 Q C 1.369 177.278 176.000 -0.153 0.000 0.972 91 Q CA 0.334 56.087 55.803 -0.082 0.000 0.903 91 Q CB -0.060 28.642 28.738 -0.058 0.000 0.967 91 Q HN 0.335 nan 8.270 nan 0.000 0.486 92 F N 0.820 120.748 119.950 -0.036 0.000 2.502 92 F HA -0.094 4.447 4.527 0.024 0.000 0.298 92 F C 1.866 177.625 175.800 -0.067 0.000 1.111 92 F CA 0.953 58.928 58.000 -0.041 0.000 1.445 92 F CB 0.230 39.216 39.000 -0.023 0.000 1.081 92 F HN -0.039 nan 8.300 nan 0.000 0.558 93 K N 0.010 120.443 120.400 0.054 0.000 2.116 93 K HA -0.035 4.299 4.320 0.024 0.000 0.203 93 K C 1.938 178.461 176.600 -0.129 0.000 1.052 93 K CA 1.121 57.409 56.287 0.002 0.000 0.952 93 K CB -0.106 32.390 32.500 -0.007 0.000 0.729 93 K HN 0.255 nan 8.250 nan 0.000 0.446 94 I N 0.899 121.296 120.570 -0.289 0.000 2.202 94 I HA -0.244 3.941 4.170 0.024 0.000 0.242 94 I C 2.233 178.101 176.117 -0.414 0.000 1.091 94 I CA 0.640 61.647 61.300 -0.488 0.000 1.368 94 I CB -0.107 37.455 38.000 -0.730 0.000 1.058 94 I HN 0.079 nan 8.210 nan 0.000 0.410 95 L N 1.062 122.061 121.223 -0.372 0.000 2.083 95 L HA -0.219 4.135 4.340 0.024 0.000 0.209 95 L C 2.349 179.124 176.870 -0.159 0.000 1.083 95 L CA 1.903 56.538 54.840 -0.342 0.000 0.752 95 L CB -0.624 41.263 42.059 -0.288 0.000 0.899 95 L HN 0.166 nan 8.230 nan 0.000 0.433 96 E N -0.390 119.782 120.200 -0.046 0.000 2.077 96 E HA -0.166 4.198 4.350 0.024 0.000 0.193 96 E C 2.127 178.755 176.600 0.048 0.000 0.989 96 E CA 1.427 57.859 56.400 0.053 0.000 0.800 96 E CB -0.280 29.497 29.700 0.129 0.000 0.746 96 E HN 0.539 nan 8.360 nan 0.000 0.452 97 A N 0.317 123.110 122.820 -0.045 0.000 1.930 97 A HA -0.106 4.228 4.320 0.024 0.000 0.217 97 A C 2.283 179.784 177.584 -0.139 0.000 1.175 97 A CA 1.275 53.221 52.037 -0.153 0.000 0.627 97 A CB -0.598 18.263 19.000 -0.232 0.000 0.815 97 A HN 0.346 nan 8.150 nan 0.000 0.443 98 I N -0.547 119.920 120.570 -0.172 0.000 2.226 98 I HA -0.274 3.910 4.170 0.024 0.000 0.245 98 I C 2.458 178.517 176.117 -0.097 0.000 1.100 98 I CA 1.566 62.764 61.300 -0.168 0.000 1.374 98 I CB -0.259 37.570 38.000 -0.286 0.000 1.057 98 I HN 0.296 nan 8.210 nan 0.000 0.413 99 K N 0.242 120.598 120.400 -0.072 0.000 2.057 99 K HA -0.136 4.198 4.320 0.024 0.000 0.207 99 K C 2.031 178.626 176.600 -0.010 0.000 1.049 99 K CA 1.275 57.547 56.287 -0.025 0.000 0.931 99 K CB -0.170 32.330 32.500 -0.001 0.000 0.714 99 K HN 0.155 nan 8.250 nan 0.000 0.440 100 V N 1.112 121.024 119.914 -0.002 0.000 2.379 100 V HA -0.208 3.927 4.120 0.024 0.000 0.245 100 V C 2.303 178.385 176.094 -0.019 0.000 1.044 100 V CA 1.958 64.263 62.300 0.009 0.000 1.036 100 V CB -0.571 31.278 31.823 0.044 0.000 0.664 100 V HN 0.345 nan 8.190 nan 0.000 0.453 101 A N -0.352 122.440 122.820 -0.048 0.000 1.898 101 A HA 0.117 4.452 4.320 0.024 0.000 0.216 101 A C 2.324 179.887 177.584 -0.034 0.000 1.181 101 A CA 1.934 53.941 52.037 -0.051 0.000 0.620 101 A CB -1.008 17.948 19.000 -0.072 0.000 0.819 101 A HN 1.266 nan 8.150 nan 0.000 0.442 102 G N -0.235 108.546 108.800 -0.032 0.000 2.189 102 G HA2 -0.376 3.598 3.960 0.024 0.000 0.267 102 G HA3 -0.376 3.598 3.960 0.024 0.000 0.267 102 G C 0.583 175.473 174.900 -0.017 0.000 0.975 102 G CA 0.972 46.060 45.100 -0.019 0.000 0.644 102 G HN 0.984 nan 8.290 nan 0.000 0.537 103 N N -0.033 118.653 118.700 -0.024 0.000 2.236 103 N HA 0.141 4.895 4.740 0.024 0.000 0.196 103 N C 0.672 176.174 175.510 -0.014 0.000 1.114 103 N CA -0.236 52.804 53.050 -0.018 0.000 0.859 103 N CB 0.512 38.985 38.487 -0.022 0.000 0.982 103 N HN 0.285 nan 8.380 nan 0.000 0.493 104 I N 2.124 122.684 120.570 -0.016 0.000 2.618 104 I HA 0.011 4.195 4.170 0.024 0.000 0.284 104 I C 1.303 177.431 176.117 0.018 0.000 1.146 104 I CA 0.143 61.442 61.300 -0.001 0.000 1.425 104 I CB 0.950 38.944 38.000 -0.010 0.000 1.383 104 I HN -0.003 nan 8.210 nan 0.000 0.562 105 K N 4.987 125.402 120.400 0.026 0.000 2.356 105 K HA 0.135 4.469 4.320 0.024 0.000 0.195 105 K C 0.532 177.154 176.600 0.037 0.000 1.037 105 K CA 0.221 56.522 56.287 0.024 0.000 1.014 105 K CB 0.209 32.720 32.500 0.017 0.000 0.815 105 K HN 0.446 nan 8.250 nan 0.000 0.507 106 R N -0.471 120.074 120.500 0.074 0.000 2.633 106 R HA 0.274 4.628 4.340 0.024 0.000 0.255 106 R C -2.204 174.231 176.300 0.225 0.000 1.106 106 R CA -0.405 55.758 56.100 0.105 0.000 0.959 106 R CB 0.674 31.008 30.300 0.057 0.000 1.259 106 R HN 0.004 nan 8.270 nan 0.000 0.453 107 F N 5.293 125.284 119.950 0.068 0.000 2.518 107 F HA 0.615 5.157 4.527 0.024 0.000 0.323 107 F C -1.500 174.379 175.800 0.132 0.000 1.129 107 F CA -1.194 56.862 58.000 0.093 0.000 0.920 107 F CB 1.154 40.201 39.000 0.079 0.000 1.160 107 F HN 0.381 nan 8.300 nan 0.000 0.440 108 L N 8.781 129.861 121.223 -0.239 0.000 2.318 108 L HA 0.468 4.822 4.340 0.024 0.000 0.277 108 L C -2.166 174.317 176.870 -0.645 0.000 1.008 108 L CA -1.924 52.729 54.840 -0.312 0.000 0.846 108 L CB 1.184 43.265 42.059 0.037 0.000 1.220 108 L HN 0.403 nan 8.230 nan 0.000 0.423 109 P HA 0.045 nan 4.420 nan 0.000 0.274 109 P C -0.223 176.861 177.300 -0.361 0.000 1.256 109 P CA -0.507 62.182 63.100 -0.685 0.000 0.795 109 P CB 0.919 32.267 31.700 -0.587 0.000 1.038 110 S N 0.847 116.456 115.700 -0.153 0.000 2.700 110 S HA 0.076 4.561 4.470 0.024 0.000 0.321 110 S C 0.334 174.808 174.600 -0.210 0.000 1.161 110 S CA -0.247 57.935 58.200 -0.030 0.000 1.078 110 S CB -1.262 62.000 63.200 0.103 0.000 1.302 110 S HN 0.251 nan 8.310 nan 0.000 0.540 111 D N 3.097 123.171 120.400 -0.544 0.000 3.013 111 D HA 0.167 4.821 4.640 0.024 0.000 0.256 111 D C 0.204 176.352 176.300 -0.253 0.000 1.573 111 D CA 0.050 53.795 54.000 -0.424 0.000 1.197 111 D CB -0.453 40.047 40.800 -0.499 0.000 1.041 111 D HN 0.629 nan 8.370 nan 0.000 0.304 112 F N 0.936 120.882 119.950 -0.007 0.000 3.004 112 F HA -0.156 4.386 4.527 0.024 0.000 0.264 112 F C 0.993 176.827 175.800 0.057 0.000 0.979 112 F CA 0.251 58.303 58.000 0.086 0.000 0.896 112 F CB -1.443 37.707 39.000 0.250 0.000 0.813 112 F HN 0.249 nan 8.300 nan 0.000 0.804 113 G N -0.885 107.947 108.800 0.054 0.000 3.319 113 G HA2 0.538 4.513 3.960 0.024 0.000 0.158 113 G HA3 0.538 4.513 3.960 0.024 0.000 0.158 113 G C -0.247 174.665 174.900 0.020 0.000 1.205 113 G CA -0.015 45.093 45.100 0.013 0.000 1.252 113 G HN 0.657 nan 8.290 nan 0.000 0.668 114 V N -1.084 118.853 119.914 0.038 0.000 3.264 114 V HA 0.653 4.788 4.120 0.024 0.000 0.304 114 V C 0.042 176.112 176.094 -0.039 0.000 1.086 114 V CA -0.550 61.770 62.300 0.032 0.000 1.090 114 V CB 1.660 33.524 31.823 0.069 0.000 1.112 114 V HN 0.469 nan 8.190 nan 0.000 0.472 115 E N 2.438 122.600 120.200 -0.065 0.000 1.936 115 E HA 0.106 4.471 4.350 0.024 0.000 0.267 115 E C 1.273 177.762 176.600 -0.185 0.000 1.076 115 E CA -0.068 56.242 56.400 -0.151 0.000 0.870 115 E CB 0.736 30.286 29.700 -0.251 0.000 1.093 115 E HN 0.936 nan 8.360 nan 0.000 0.411 116 E N 2.778 122.863 120.200 -0.192 0.000 2.267 116 E HA -0.212 4.153 4.350 0.024 0.000 0.197 116 E C -0.012 176.468 176.600 -0.200 0.000 0.998 116 E CA 0.874 57.145 56.400 -0.215 0.000 0.830 116 E CB 0.205 29.761 29.700 -0.240 0.000 0.751 116 E HN 0.268 nan 8.360 nan 0.000 0.491 117 D N 1.236 121.519 120.400 -0.194 0.000 2.349 117 D HA -0.030 4.624 4.640 0.024 0.000 0.224 117 D C 1.538 177.749 176.300 -0.148 0.000 1.029 117 D CA 0.525 54.428 54.000 -0.161 0.000 0.879 117 D CB 0.057 40.773 40.800 -0.139 0.000 0.906 117 D HN 0.495 nan 8.370 nan 0.000 0.528 118 R N 0.090 120.479 120.500 -0.184 0.000 2.549 118 R HA 0.226 4.580 4.340 0.024 0.000 0.344 118 R C 0.138 176.350 176.300 -0.146 0.000 0.979 118 R CA -0.236 55.755 56.100 -0.183 0.000 1.140 118 R CB -0.097 30.029 30.300 -0.291 0.000 1.377 118 R HN 0.057 nan 8.270 nan 0.000 0.541 119 I N -2.481 118.010 120.570 -0.132 0.000 2.969 119 I HA 0.577 4.761 4.170 0.024 0.000 0.307 119 I C -1.626 174.434 176.117 -0.095 0.000 1.149 119 I CA -1.118 60.133 61.300 -0.082 0.000 1.008 119 I CB 2.274 40.245 38.000 -0.048 0.000 1.232 119 I HN -0.144 nan 8.210 nan 0.000 0.435 120 N N 2.363 121.026 118.700 -0.062 0.000 2.265 120 N HA 0.884 5.638 4.740 0.024 0.000 0.300 120 N C -1.034 174.453 175.510 -0.038 0.000 1.148 120 N CA -0.508 52.496 53.050 -0.075 0.000 0.772 120 N CB 2.337 40.790 38.487 -0.057 0.000 1.434 120 N HN 1.020 nan 8.380 nan 0.000 0.481 121 A N 0.662 123.449 122.820 -0.055 0.000 2.486 121 A HA 0.690 5.024 4.320 0.024 0.000 0.277 121 A C -0.641 176.936 177.584 -0.011 0.000 1.282 121 A CA -0.592 51.462 52.037 0.027 0.000 0.784 121 A CB 0.600 19.690 19.000 0.150 0.000 1.350 121 A HN 0.510 nan 8.150 nan 0.000 0.454 122 L N 0.457 121.676 121.223 -0.006 0.000 2.452 122 L HA 0.200 4.554 4.340 0.024 0.000 0.267 122 L C -1.504 175.340 176.870 -0.043 0.000 1.188 122 L CA -1.438 53.359 54.840 -0.071 0.000 0.821 122 L CB 0.468 42.441 42.059 -0.144 0.000 1.102 122 L HN 0.509 nan 8.230 nan 0.000 0.470 123 P HA -0.215 nan 4.420 nan 0.000 0.222 123 P C -1.424 175.842 177.300 -0.057 0.000 1.157 123 P CA 1.874 64.938 63.100 -0.061 0.000 0.905 123 P CB -0.711 30.953 31.700 -0.061 0.000 0.792 124 P HA -0.174 nan 4.420 nan 0.000 0.216 124 P C 1.459 178.736 177.300 -0.037 0.000 1.150 124 P CA 1.198 64.253 63.100 -0.074 0.000 0.837 124 P CB -0.385 31.251 31.700 -0.107 0.000 0.786 125 F N 0.298 120.125 119.950 -0.205 0.000 2.374 125 F HA 0.062 4.604 4.527 0.025 0.000 0.291 125 F C 2.111 177.810 175.800 -0.168 0.000 1.084 125 F CA 0.595 58.462 58.000 -0.222 0.000 1.413 125 F CB -0.720 38.173 39.000 -0.177 0.000 1.099 125 F HN -0.205 nan 8.300 nan 0.000 0.534 126 E N 0.840 120.967 120.200 -0.122 0.000 2.118 126 E HA -0.179 4.186 4.350 0.024 0.000 0.195 126 E C 2.159 178.646 176.600 -0.188 0.000 0.992 126 E CA 1.562 57.835 56.400 -0.211 0.000 0.804 126 E CB -0.501 29.123 29.700 -0.126 0.000 0.741 126 E HN 0.338 nan 8.360 nan 0.000 0.458 127 A N 0.176 122.916 122.820 -0.132 0.000 1.933 127 A HA -0.109 4.226 4.320 0.024 0.000 0.218 127 A C 2.286 179.801 177.584 -0.115 0.000 1.175 127 A CA 1.405 53.378 52.037 -0.107 0.000 0.628 127 A CB -0.591 18.359 19.000 -0.083 0.000 0.814 127 A HN 0.336 nan 8.150 nan 0.000 0.444 128 L N -0.140 120.988 121.223 -0.159 0.000 2.072 128 L HA -0.099 4.255 4.340 0.024 0.000 0.205 128 L C 2.559 179.380 176.870 -0.083 0.000 1.079 128 L CA 1.515 56.267 54.840 -0.147 0.000 0.752 128 L CB -0.641 41.174 42.059 -0.406 0.000 0.906 128 L HN 0.641 nan 8.230 nan 0.000 0.436 129 I N -2.519 117.901 120.570 -0.250 0.000 2.830 129 I HA -0.130 4.054 4.170 0.024 0.000 0.263 129 I C 2.306 178.313 176.117 -0.183 0.000 1.230 129 I CA 1.022 62.172 61.300 -0.251 0.000 1.480 129 I CB -0.322 37.373 38.000 -0.507 0.000 1.095 129 I HN 0.159 nan 8.210 nan 0.000 0.455 130 E N 2.272 122.376 120.200 -0.160 0.000 2.106 130 E HA -0.176 4.189 4.350 0.024 0.000 0.192 130 E C 2.238 178.797 176.600 -0.068 0.000 0.984 130 E CA 1.431 57.762 56.400 -0.114 0.000 0.806 130 E CB -0.144 29.497 29.700 -0.098 0.000 0.750 130 E HN 0.484 nan 8.360 nan 0.000 0.458 131 R N -0.109 120.369 120.500 -0.036 0.000 2.081 131 R HA -0.076 4.278 4.340 0.024 0.000 0.235 131 R C 2.604 178.907 176.300 0.004 0.000 1.131 131 R CA 1.705 57.816 56.100 0.020 0.000 0.960 131 R CB -0.271 30.064 30.300 0.058 0.000 0.856 131 R HN 0.329 nan 8.270 nan 0.000 0.436 132 Q N 0.120 119.900 119.800 -0.034 0.000 2.170 132 Q HA -0.128 4.227 4.340 0.024 0.000 0.203 132 Q C 2.089 177.982 176.000 -0.179 0.000 0.976 132 Q CA 1.249 56.991 55.803 -0.102 0.000 0.858 132 Q CB -0.042 28.627 28.738 -0.114 0.000 0.907 132 Q HN 0.318 nan 8.270 nan 0.000 0.433 133 R N 0.073 120.477 120.500 -0.160 0.000 2.092 133 R HA -0.047 4.307 4.340 0.024 0.000 0.231 133 R C 2.235 178.464 176.300 -0.119 0.000 1.119 133 R CA 1.217 57.210 56.100 -0.178 0.000 0.970 133 R CB -0.187 30.025 30.300 -0.147 0.000 0.864 133 R HN 0.300 nan 8.270 nan 0.000 0.440 134 M N 0.216 119.792 119.600 -0.039 0.000 2.108 134 M HA -0.179 4.315 4.480 0.024 0.000 0.261 134 M C 2.097 178.443 176.300 0.077 0.000 1.066 134 M CA 1.445 56.784 55.300 0.064 0.000 1.107 134 M CB -0.201 32.490 32.600 0.152 0.000 1.356 134 M HN 0.087 nan 8.290 nan 0.000 0.406 135 I N 0.161 120.700 120.570 -0.052 0.000 2.179 135 I HA -0.261 3.924 4.170 0.024 0.000 0.242 135 I C 2.405 178.397 176.117 -0.209 0.000 1.088 135 I CA 1.682 62.831 61.300 -0.252 0.000 1.357 135 I CB -1.123 36.715 38.000 -0.270 0.000 1.051 135 I HN 0.353 nan 8.210 nan 0.000 0.409 136 R N 0.164 120.502 120.500 -0.271 0.000 2.081 136 R HA -0.132 4.222 4.340 0.024 0.000 0.235 136 R C 2.342 178.550 176.300 -0.153 0.000 1.131 136 R CA 0.935 56.827 56.100 -0.348 0.000 0.960 136 R CB -0.222 29.698 30.300 -0.633 0.000 0.856 136 R HN 0.321 nan 8.270 nan 0.000 0.436 137 R N 0.378 120.820 120.500 -0.096 0.000 2.092 137 R HA -0.016 4.338 4.340 0.024 0.000 0.231 137 R C 2.140 178.453 176.300 0.021 0.000 1.119 137 R CA 1.395 57.478 56.100 -0.027 0.000 0.970 137 R CB -0.702 29.595 30.300 -0.006 0.000 0.864 137 R HN 0.239 nan 8.270 nan 0.000 0.440 138 A N 1.171 124.020 122.820 0.050 0.000 1.930 138 A HA -0.065 4.269 4.320 0.024 0.000 0.217 138 A C 2.319 179.936 177.584 0.055 0.000 1.175 138 A CA 0.929 53.025 52.037 0.097 0.000 0.627 138 A CB -0.432 18.682 19.000 0.190 0.000 0.815 138 A HN 0.165 nan 8.150 nan 0.000 0.443 139 I N -0.299 120.287 120.570 0.027 0.000 2.163 139 I HA -0.298 3.886 4.170 0.024 0.000 0.243 139 I C 2.487 178.655 176.117 0.086 0.000 1.085 139 I CA 1.891 63.240 61.300 0.082 0.000 1.347 139 I CB -0.479 37.588 38.000 0.111 0.000 1.044 139 I HN 0.426 nan 8.210 nan 0.000 0.408 140 E N 0.312 120.535 120.200 0.037 0.000 2.106 140 E HA -0.263 4.101 4.350 0.024 0.000 0.192 140 E C 2.004 178.648 176.600 0.072 0.000 0.984 140 E CA 1.049 57.489 56.400 0.066 0.000 0.806 140 E CB -0.058 29.658 29.700 0.027 0.000 0.750 140 E HN 0.324 nan 8.360 nan 0.000 0.458 141 E N 0.868 121.102 120.200 0.056 0.000 2.110 141 E HA -0.118 4.246 4.350 0.024 0.000 0.193 141 E C 1.538 178.172 176.600 0.056 0.000 0.988 141 E CA 1.306 57.737 56.400 0.053 0.000 0.804 141 E CB -0.068 29.664 29.700 0.053 0.000 0.745 141 E HN 0.230 nan 8.360 nan 0.000 0.458 142 A N -0.207 122.651 122.820 0.064 0.000 2.275 142 A HA 0.140 4.474 4.320 0.024 0.000 0.212 142 A C 0.317 177.940 177.584 0.064 0.000 1.201 142 A CA 0.535 52.607 52.037 0.058 0.000 0.843 142 A CB -0.623 18.410 19.000 0.055 0.000 0.873 142 A HN 0.464 nan 8.150 nan 0.000 0.492 143 N N -0.653 118.096 118.700 0.082 0.000 2.747 143 N HA -0.125 4.629 4.740 0.024 0.000 0.249 143 N C -0.611 174.959 175.510 0.099 0.000 1.107 143 N CA 0.282 53.385 53.050 0.089 0.000 0.707 143 N CB -0.940 37.580 38.487 0.056 0.000 1.054 143 N HN 0.353 nan 8.380 nan 0.000 0.555 144 I N 1.531 122.182 120.570 0.136 0.000 2.441 144 I HA 0.165 4.350 4.170 0.024 0.000 0.287 144 I C -1.475 174.765 176.117 0.205 0.000 1.049 144 I CA -1.928 59.460 61.300 0.147 0.000 1.381 144 I CB -0.065 38.033 38.000 0.164 0.000 1.409 144 I HN -0.061 nan 8.210 nan 0.000 0.523 145 P HA 0.146 nan 4.420 nan 0.000 0.271 145 P C -1.316 176.033 177.300 0.082 0.000 1.220 145 P CA 0.377 63.486 63.100 0.016 0.000 0.768 145 P CB 0.417 32.111 31.700 -0.011 0.000 0.848 146 Y N -0.430 119.827 120.300 -0.071 0.000 2.715 146 Y HA 0.830 5.395 4.550 0.024 0.000 0.331 146 Y C -1.151 174.601 175.900 -0.246 0.000 1.197 146 Y CA -1.185 56.830 58.100 -0.142 0.000 1.079 146 Y CB 0.771 39.089 38.460 -0.237 0.000 1.298 146 Y HN 0.247 nan 8.280 nan 0.000 0.477 147 T N 1.306 115.853 114.554 -0.013 0.000 3.172 147 T HA 0.350 4.714 4.350 0.024 0.000 0.320 147 T C -1.825 172.917 174.700 0.071 0.000 1.085 147 T CA -0.674 61.396 62.100 -0.050 0.000 1.052 147 T CB 0.388 69.254 68.868 -0.004 0.000 1.107 147 T HN 0.626 nan 8.240 nan 0.000 0.458 148 Y N 1.725 122.078 120.300 0.089 0.000 2.353 148 Y HA 0.543 5.108 4.550 0.024 0.000 0.340 148 Y C 0.189 176.006 175.900 -0.139 0.000 0.972 148 Y CA -1.178 56.865 58.100 -0.095 0.000 1.157 148 Y CB 1.226 39.630 38.460 -0.093 0.000 1.157 148 Y HN 0.275 nan 8.280 nan 0.000 0.495 149 V N 3.234 123.073 119.914 -0.125 0.000 2.370 149 V HA 0.171 4.305 4.120 0.024 0.000 0.279 149 V C -0.042 175.888 176.094 -0.273 0.000 1.029 149 V CA -0.480 61.694 62.300 -0.210 0.000 0.870 149 V CB 1.589 33.314 31.823 -0.163 0.000 0.984 149 V HN 0.755 nan 8.190 nan 0.000 0.451 150 S N 3.956 119.528 115.700 -0.213 0.000 2.474 150 S HA 0.538 5.022 4.470 0.024 0.000 0.320 150 S C 0.907 175.401 174.600 -0.177 0.000 1.067 150 S CA 0.039 58.165 58.200 -0.123 0.000 1.127 150 S CB 0.978 64.168 63.200 -0.017 0.000 0.971 150 S HN 0.930 nan 8.310 nan 0.000 0.472 151 A N 4.861 127.641 122.820 -0.068 0.000 2.218 151 A HA 0.240 4.574 4.320 0.024 0.000 0.209 151 A C 1.103 178.838 177.584 0.252 0.000 1.168 151 A CA 0.024 52.102 52.037 0.068 0.000 0.804 151 A CB -0.479 18.770 19.000 0.415 0.000 0.834 151 A HN 0.869 nan 8.150 nan 0.000 0.482 152 N N -1.519 117.280 118.700 0.164 0.000 1.387 152 N HA -0.176 4.578 4.740 0.024 0.000 0.119 152 N C -0.105 175.504 175.510 0.164 0.000 0.852 152 N CA 1.391 54.525 53.050 0.141 0.000 0.874 152 N CB -1.418 37.156 38.487 0.145 0.000 0.970 152 N HN 0.411 nan 8.380 nan 0.000 0.642 153 C N 1.795 121.185 119.300 0.150 0.000 2.585 153 C HA 0.362 4.836 4.460 0.024 0.000 0.406 153 C C 0.574 175.891 174.990 0.545 0.000 1.312 153 C CA -0.526 58.587 59.018 0.158 0.000 1.924 153 C CB -1.369 26.346 27.740 -0.042 0.000 2.578 153 C HN 0.291 nan 8.230 nan 0.000 0.580 154 F N 2.545 122.762 119.950 0.444 0.000 2.502 154 F HA 0.252 4.793 4.527 0.023 0.000 0.371 154 F C 1.280 177.442 175.800 0.604 0.000 1.083 154 F CA -0.567 57.712 58.000 0.465 0.000 1.174 154 F CB -0.439 38.817 39.000 0.427 0.000 1.096 154 F HN 0.824 nan 8.300 nan 0.000 0.545 155 A N 2.888 126.109 122.820 0.669 0.000 1.877 155 A HA -0.148 4.186 4.320 0.024 0.000 0.216 155 A C 2.326 180.262 177.584 0.587 0.000 1.186 155 A CA 1.983 54.370 52.037 0.583 0.000 0.620 155 A CB -0.678 18.610 19.000 0.481 0.000 0.822 155 A HN 0.651 nan 8.150 nan 0.000 0.443 156 S N -1.812 114.282 115.700 0.658 0.000 2.368 156 S HA -0.161 4.324 4.470 0.024 0.000 0.225 156 S C 1.802 176.766 174.600 0.607 0.000 1.030 156 S CA 1.421 60.062 58.200 0.735 0.000 0.999 156 S CB -0.582 63.008 63.200 0.650 0.000 0.844 156 S HN 0.655 nan 8.310 nan 0.000 0.459 157 Y N 0.985 121.558 120.300 0.456 0.000 2.097 157 Y HA -0.200 4.366 4.550 0.027 0.000 0.282 157 Y C 1.769 177.649 175.900 -0.034 0.000 1.152 157 Y CA 1.701 59.902 58.100 0.168 0.000 1.136 157 Y CB -0.319 38.201 38.460 0.099 0.000 0.975 157 Y HN 0.220 nan 8.280 nan 0.000 0.498 158 F N -0.749 119.505 119.950 0.506 0.000 2.416 158 F HA -0.062 4.480 4.527 0.025 0.000 0.296 158 F C 2.083 177.948 175.800 0.107 0.000 1.099 158 F CA 0.753 58.950 58.000 0.328 0.000 1.427 158 F CB -0.233 38.970 39.000 0.339 0.000 1.079 158 F HN 0.023 nan 8.300 nan 0.000 0.536 159 I N -0.144 120.507 120.570 0.136 0.000 2.315 159 I HA -0.287 3.897 4.170 0.024 0.000 0.248 159 I C 2.128 178.014 176.117 -0.385 0.000 1.117 159 I CA 0.945 62.077 61.300 -0.281 0.000 1.404 159 I CB -0.380 37.192 38.000 -0.713 0.000 1.071 159 I HN 0.137 nan 8.210 nan 0.000 0.419 160 N N 0.228 118.833 118.700 -0.159 0.000 2.142 160 N HA -0.223 4.531 4.740 0.024 0.000 0.186 160 N C 1.873 177.312 175.510 -0.118 0.000 1.023 160 N CA 1.416 54.428 53.050 -0.063 0.000 0.852 160 N CB -0.342 38.248 38.487 0.172 0.000 0.998 160 N HN 0.334 nan 8.380 nan 0.000 0.424 161 Y N 1.461 121.636 120.300 -0.209 0.000 2.200 161 Y HA -0.028 4.538 4.550 0.026 0.000 0.290 161 Y C 2.201 178.021 175.900 -0.134 0.000 1.137 161 Y CA 1.312 59.299 58.100 -0.189 0.000 1.163 161 Y CB -0.129 38.182 38.460 -0.249 0.000 0.988 161 Y HN -0.022 nan 8.280 nan 0.000 0.518 162 L N -1.130 120.082 121.223 -0.018 0.000 2.127 162 L HA -0.093 4.261 4.340 0.024 0.000 0.203 162 L C 1.875 178.555 176.870 -0.317 0.000 1.080 162 L CA 0.748 55.507 54.840 -0.135 0.000 0.768 162 L CB -0.279 41.700 42.059 -0.134 0.000 0.924 162 L HN 0.194 nan 8.230 nan 0.000 0.444 163 L N -1.221 119.747 121.223 -0.425 0.000 2.513 163 L HA 0.144 4.498 4.340 0.024 0.000 0.222 163 L C 0.392 176.918 176.870 -0.573 0.000 1.096 163 L CA -0.253 54.232 54.840 -0.592 0.000 0.857 163 L CB 0.027 41.537 42.059 -0.914 0.000 1.026 163 L HN 0.183 nan 8.230 nan 0.000 0.469 164 R N -0.396 119.766 120.500 -0.564 0.000 3.225 164 R HA -0.163 4.191 4.340 0.024 0.000 0.245 164 R C -1.621 174.258 176.300 -0.701 0.000 0.928 164 R CA 0.523 56.158 56.100 -0.775 0.000 0.632 164 R CB -1.797 28.129 30.300 -0.623 0.000 1.038 164 R HN 0.320 nan 8.270 nan 0.000 0.461 165 P HA -0.207 nan 4.420 nan 0.000 0.220 165 P C 0.843 178.173 177.300 0.049 0.000 1.144 165 P CA 1.557 64.602 63.100 -0.093 0.000 0.800 165 P CB -0.258 31.415 31.700 -0.046 0.000 0.772 166 Y N -1.939 118.428 120.300 0.111 0.000 2.495 166 Y HA 0.513 5.071 4.550 0.014 0.000 0.293 166 Y C 0.102 176.049 175.900 0.078 0.000 1.186 166 Y CA -1.503 56.660 58.100 0.105 0.000 1.266 166 Y CB -0.782 37.726 38.460 0.079 0.000 1.101 166 Y HN -0.199 nan 8.280 nan 0.000 0.517 167 D N 2.524 122.873 120.400 -0.085 0.000 2.481 167 D HA 0.224 4.878 4.640 0.024 0.000 0.246 167 D C -2.251 174.090 176.300 0.069 0.000 1.109 167 D CA -2.127 51.868 54.000 -0.007 0.000 0.845 167 D CB 2.293 43.005 40.800 -0.146 0.000 1.160 167 D HN 0.029 nan 8.370 nan 0.000 0.534 168 P HA 0.010 nan 4.420 nan 0.000 0.256 168 P C 0.176 177.545 177.300 0.115 0.000 1.335 168 P CA -0.020 63.148 63.100 0.113 0.000 0.808 168 P CB -0.138 31.612 31.700 0.083 0.000 1.305 169 K N -0.029 120.439 120.400 0.114 0.000 2.286 169 K HA 0.059 4.394 4.320 0.024 0.000 0.256 169 K C 0.039 176.759 176.600 0.200 0.000 0.999 169 K CA -0.065 56.289 56.287 0.111 0.000 0.908 169 K CB 0.673 33.209 32.500 0.060 0.000 0.981 169 K HN -0.206 nan 8.250 nan 0.000 0.500 170 D N 0.785 121.271 120.400 0.143 0.000 2.360 170 D HA 0.041 4.696 4.640 0.024 0.000 0.210 170 D C -0.419 176.021 176.300 0.233 0.000 1.047 170 D CA 0.575 54.662 54.000 0.146 0.000 0.854 170 D CB 0.429 41.251 40.800 0.038 0.000 0.936 170 D HN 0.524 nan 8.370 nan 0.000 0.514 171 E N 0.068 120.380 120.200 0.186 0.000 2.263 171 E HA 0.619 4.983 4.350 0.024 0.000 0.264 171 E C -0.346 176.263 176.600 0.015 0.000 0.923 171 E CA -0.549 55.918 56.400 0.111 0.000 0.802 171 E CB 2.736 32.453 29.700 0.029 0.000 1.228 171 E HN -0.096 nan 8.360 nan 0.000 0.417 172 I N 0.997 121.521 120.570 -0.076 0.000 2.619 172 I HA 0.274 4.458 4.170 0.024 0.000 0.292 172 I C -0.683 175.279 176.117 -0.259 0.000 1.100 172 I CA -0.814 60.343 61.300 -0.239 0.000 1.043 172 I CB 2.467 40.252 38.000 -0.358 0.000 1.239 172 I HN 0.408 nan 8.210 nan 0.000 0.420 173 T N 4.980 119.336 114.554 -0.330 0.000 2.817 173 T HA 0.442 4.806 4.350 0.024 0.000 0.293 173 T C -0.206 174.120 174.700 -0.624 0.000 0.964 173 T CA -0.336 61.495 62.100 -0.449 0.000 1.085 173 T CB 1.352 69.936 68.868 -0.472 0.000 0.921 173 T HN 0.196 nan 8.240 nan 0.000 0.502 174 V N 3.988 123.496 119.914 -0.677 0.000 2.495 174 V HA 0.363 4.497 4.120 0.024 0.000 0.298 174 V C -1.089 174.638 176.094 -0.611 0.000 1.031 174 V CA -1.045 60.870 62.300 -0.641 0.000 0.871 174 V CB 1.191 32.561 31.823 -0.754 0.000 0.988 174 V HN 0.779 nan 8.190 nan 0.000 0.432 175 Y N 3.408 123.656 120.300 -0.086 0.000 2.383 175 Y HA 0.623 5.187 4.550 0.023 0.000 0.344 175 Y C 1.098 177.035 175.900 0.062 0.000 0.986 175 Y CA 0.893 59.004 58.100 0.018 0.000 1.175 175 Y CB 0.997 39.499 38.460 0.071 0.000 1.152 175 Y HN 1.039 nan 8.280 nan 0.000 0.511 176 G N 1.716 110.633 108.800 0.195 0.000 2.525 176 G HA2 -0.358 3.616 3.960 0.024 0.000 0.248 176 G HA3 -0.358 3.616 3.960 0.024 0.000 0.248 176 G C 1.055 176.092 174.900 0.227 0.000 1.238 176 G CA 0.166 45.367 45.100 0.168 0.000 0.926 176 G HN 0.907 nan 8.290 nan 0.000 0.574 177 T N -1.707 112.949 114.554 0.169 0.000 2.985 177 T HA 0.371 4.735 4.350 0.024 0.000 0.266 177 T C 2.710 177.553 174.700 0.237 0.000 1.076 177 T CA 2.039 64.245 62.100 0.176 0.000 1.135 177 T CB -0.162 68.754 68.868 0.081 0.000 0.890 177 T HN 2.837 nan 8.240 nan 0.000 0.480 178 G N 1.036 109.941 108.800 0.174 0.000 2.157 178 G HA2 -0.229 3.745 3.960 0.024 0.000 0.248 178 G HA3 -0.229 3.745 3.960 0.024 0.000 0.248 178 G C 0.710 175.694 174.900 0.139 0.000 0.979 178 G CA 0.325 45.508 45.100 0.138 0.000 0.650 178 G HN 0.507 nan 8.290 nan 0.000 0.529 179 E N 0.022 120.296 120.200 0.122 0.000 2.447 179 E HA 0.351 4.715 4.350 0.024 0.000 0.195 179 E C 1.672 178.330 176.600 0.097 0.000 1.028 179 E CA 0.698 57.154 56.400 0.094 0.000 0.876 179 E CB 0.244 29.983 29.700 0.065 0.000 0.885 179 E HN 0.918 nan 8.360 nan 0.000 0.500 180 A N 1.775 124.673 122.820 0.131 0.000 2.477 180 A HA 0.112 4.447 4.320 0.024 0.000 0.246 180 A C 0.293 177.997 177.584 0.201 0.000 1.078 180 A CA 0.091 52.208 52.037 0.134 0.000 0.770 180 A CB 0.248 19.327 19.000 0.132 0.000 1.011 180 A HN -0.079 nan 8.150 nan 0.000 0.494 181 K N 0.593 121.064 120.400 0.117 0.000 2.118 181 K HA 0.612 4.947 4.320 0.024 0.000 0.264 181 K C -0.796 175.908 176.600 0.174 0.000 1.000 181 K CA 0.010 56.338 56.287 0.070 0.000 0.929 181 K CB 1.026 33.504 32.500 -0.037 0.000 1.021 181 K HN 0.684 nan 8.250 nan 0.000 0.463 182 F N -1.603 118.350 119.950 0.006 0.000 2.668 182 F HA 0.693 5.234 4.527 0.023 0.000 0.309 182 F C -1.613 174.182 175.800 -0.007 0.000 1.117 182 F CA -1.367 56.623 58.000 -0.018 0.000 0.951 182 F CB 1.097 40.106 39.000 0.016 0.000 1.323 182 F HN 0.433 nan 8.300 nan 0.000 0.451 183 A N 3.641 126.544 122.820 0.137 0.000 2.342 183 A HA 0.881 5.215 4.320 0.024 0.000 0.323 183 A C -0.746 176.962 177.584 0.206 0.000 1.125 183 A CA -0.728 51.337 52.037 0.047 0.000 0.785 183 A CB 1.273 20.277 19.000 0.008 0.000 1.221 183 A HN 1.105 nan 8.150 nan 0.000 0.463 184 M N 1.806 121.517 119.600 0.185 0.000 2.457 184 M HA 0.645 5.140 4.480 0.024 0.000 0.300 184 M C -1.809 174.632 176.300 0.235 0.000 1.141 184 M CA -0.692 54.786 55.300 0.298 0.000 0.901 184 M CB 2.209 35.072 32.600 0.439 0.000 1.687 184 M HN 0.471 nan 8.290 nan 0.000 0.449 185 N N 1.711 120.597 118.700 0.310 0.000 2.238 185 N HA 0.339 5.093 4.740 0.024 0.000 0.302 185 N C -1.869 173.884 175.510 0.404 0.000 1.072 185 N CA -0.442 52.790 53.050 0.303 0.000 0.792 185 N CB 1.944 40.575 38.487 0.241 0.000 1.425 185 N HN 0.733 nan 8.380 nan 0.000 0.478 186 Y N 1.868 122.309 120.300 0.235 0.000 2.620 186 Y HA -0.065 4.499 4.550 0.023 0.000 0.330 186 Y C 1.470 177.383 175.900 0.022 0.000 1.186 186 Y CA 0.317 58.509 58.100 0.153 0.000 1.467 186 Y CB 0.542 39.084 38.460 0.136 0.000 1.262 186 Y HN 0.576 nan 8.280 nan 0.000 0.550 187 E N 2.544 122.548 120.200 -0.327 0.000 2.097 187 E HA -0.285 4.079 4.350 0.024 0.000 0.196 187 E C 1.805 177.870 176.600 -0.892 0.000 1.000 187 E CA 2.156 58.124 56.400 -0.719 0.000 0.804 187 E CB -0.016 29.105 29.700 -0.966 0.000 0.740 187 E HN 0.771 nan 8.360 nan 0.000 0.454 188 Q N 0.386 119.523 119.800 -1.106 0.000 2.135 188 Q HA -0.160 4.194 4.340 0.024 0.000 0.204 188 Q C 1.588 177.433 176.000 -0.258 0.000 0.981 188 Q CA 1.607 57.022 55.803 -0.647 0.000 0.856 188 Q CB -0.038 28.372 28.738 -0.547 0.000 0.902 188 Q HN 0.302 nan 8.270 nan 0.000 0.425 189 D N -0.254 120.074 120.400 -0.120 0.000 2.123 189 D HA -0.080 4.574 4.640 0.024 0.000 0.200 189 D C 1.849 178.180 176.300 0.051 0.000 0.976 189 D CA 0.759 54.772 54.000 0.021 0.000 0.831 189 D CB -0.130 40.742 40.800 0.120 0.000 0.974 189 D HN 0.251 nan 8.370 nan 0.000 0.469 190 I N 1.309 121.932 120.570 0.089 0.000 2.194 190 I HA -0.228 3.957 4.170 0.024 0.000 0.246 190 I C 2.506 178.708 176.117 0.141 0.000 1.093 190 I CA 1.507 62.944 61.300 0.228 0.000 1.355 190 I CB -0.410 37.663 38.000 0.122 0.000 1.046 190 I HN 0.033 nan 8.210 nan 0.000 0.413 191 G N 0.667 109.444 108.800 -0.038 0.000 2.404 191 G HA2 -0.240 3.734 3.960 0.024 0.000 0.215 191 G HA3 -0.240 3.734 3.960 0.024 0.000 0.215 191 G C 1.599 176.488 174.900 -0.018 0.000 1.174 191 G CA 0.485 45.557 45.100 -0.046 0.000 0.780 191 G HN 0.226 nan 8.290 nan 0.000 0.537 192 L N -0.403 120.794 121.223 -0.044 0.000 1.994 192 L HA 0.021 4.375 4.340 0.024 0.000 0.208 192 L C 2.626 179.420 176.870 -0.127 0.000 1.071 192 L CA 1.627 56.401 54.840 -0.110 0.000 0.745 192 L CB -0.861 41.096 42.059 -0.171 0.000 0.892 192 L HN 0.313 nan 8.230 nan 0.000 0.431 193 Y N -0.301 119.888 120.300 -0.185 0.000 2.207 193 Y HA -0.259 4.305 4.550 0.023 0.000 0.287 193 Y C 2.553 178.501 175.900 0.081 0.000 1.156 193 Y CA 2.038 60.044 58.100 -0.157 0.000 1.182 193 Y CB -0.789 37.392 38.460 -0.464 0.000 0.979 193 Y HN 0.225 nan 8.280 nan 0.000 0.521 194 T N 0.249 115.001 114.554 0.330 0.000 2.746 194 T HA -0.165 4.199 4.350 0.024 0.000 0.267 194 T C 1.833 176.647 174.700 0.190 0.000 1.039 194 T CA 1.379 63.705 62.100 0.377 0.000 1.142 194 T CB -0.241 68.812 68.868 0.309 0.000 0.866 194 T HN 0.132 nan 8.240 nan 0.000 0.444 195 I N 1.220 121.828 120.570 0.063 0.000 2.252 195 I HA -0.074 4.110 4.170 0.024 0.000 0.245 195 I C 2.348 178.447 176.117 -0.030 0.000 1.102 195 I CA 1.231 62.519 61.300 -0.021 0.000 1.385 195 I CB -0.956 37.007 38.000 -0.062 0.000 1.064 195 I HN 0.181 nan 8.210 nan 0.000 0.414 196 K N 0.933 121.292 120.400 -0.068 0.000 2.009 196 K HA -0.145 4.189 4.320 0.024 0.000 0.210 196 K C 2.137 178.782 176.600 0.076 0.000 1.049 196 K CA 1.844 58.045 56.287 -0.143 0.000 0.929 196 K CB -1.018 31.168 32.500 -0.523 0.000 0.714 196 K HN 0.425 nan 8.250 nan 0.000 0.440 197 V N -0.908 119.136 119.914 0.216 0.000 2.626 197 V HA -0.028 4.106 4.120 0.024 0.000 0.252 197 V C 2.285 178.470 176.094 0.152 0.000 1.067 197 V CA 1.702 64.156 62.300 0.258 0.000 1.081 197 V CB -1.135 30.888 31.823 0.333 0.000 0.686 197 V HN 0.167 nan 8.190 nan 0.000 0.468 198 A N 1.340 124.230 122.820 0.116 0.000 2.131 198 A HA -0.100 4.235 4.320 0.024 0.000 0.220 198 A C 2.238 179.840 177.584 0.029 0.000 1.158 198 A CA 2.300 54.377 52.037 0.067 0.000 0.665 198 A CB -0.862 18.164 19.000 0.043 0.000 0.795 198 A HN 0.924 nan 8.150 nan 0.000 0.460 199 T N -4.540 110.035 114.554 0.036 0.000 3.058 199 T HA 0.164 4.528 4.350 0.024 0.000 0.278 199 T C -0.013 174.724 174.700 0.062 0.000 0.974 199 T CA 0.070 62.192 62.100 0.037 0.000 0.893 199 T CB -0.015 68.878 68.868 0.041 0.000 1.138 199 T HN 0.166 nan 8.240 nan 0.000 0.529 200 D N 2.827 123.282 120.400 0.091 0.000 2.325 200 D HA 0.274 4.928 4.640 0.024 0.000 0.251 200 D C -1.673 174.660 176.300 0.055 0.000 1.196 200 D CA -2.136 51.930 54.000 0.110 0.000 0.866 200 D CB 2.038 42.957 40.800 0.198 0.000 1.101 200 D HN -0.000 nan 8.370 nan 0.000 0.476 201 P HA -0.080 nan 4.420 nan 0.000 0.219 201 P C 1.002 178.295 177.300 -0.011 0.000 1.146 201 P CA 0.928 64.029 63.100 0.002 0.000 0.808 201 P CB 0.261 31.963 31.700 0.004 0.000 0.779 202 R N -0.816 119.686 120.500 0.004 0.000 2.285 202 R HA 0.062 4.417 4.340 0.024 0.000 0.213 202 R C 1.649 177.939 176.300 -0.018 0.000 1.068 202 R CA 1.114 57.207 56.100 -0.013 0.000 1.004 202 R CB -0.389 29.900 30.300 -0.017 0.000 0.873 202 R HN 0.155 nan 8.270 nan 0.000 0.467 203 A N 0.490 123.306 122.820 -0.005 0.000 2.430 203 A HA 0.128 4.462 4.320 0.024 0.000 0.243 203 A C 0.275 177.804 177.584 -0.092 0.000 1.254 203 A CA -0.478 51.550 52.037 -0.015 0.000 0.914 203 A CB 0.308 19.341 19.000 0.055 0.000 0.998 203 A HN 0.129 nan 8.150 nan 0.000 0.515 204 L N 1.136 122.291 121.223 -0.113 0.000 2.477 204 L HA 0.190 4.545 4.340 0.024 0.000 0.272 204 L C -0.181 176.485 176.870 -0.341 0.000 1.157 204 L CA 0.600 55.321 54.840 -0.199 0.000 0.889 204 L CB -0.794 41.181 42.059 -0.140 0.000 1.158 204 L HN 0.446 nan 8.230 nan 0.000 0.473 205 N N 3.546 121.847 118.700 -0.665 0.000 2.727 205 N HA -0.223 4.531 4.740 0.024 0.000 0.249 205 N C -0.479 174.651 175.510 -0.634 0.000 1.048 205 N CA 0.911 53.238 53.050 -1.204 0.000 0.714 205 N CB -0.821 37.213 38.487 -0.755 0.000 0.959 205 N HN 0.706 nan 8.380 nan 0.000 0.544 206 R N -1.053 119.214 120.500 -0.388 0.000 2.836 206 R HA 0.628 4.983 4.340 0.024 0.000 0.269 206 R C -0.473 175.818 176.300 -0.014 0.000 1.010 206 R CA -0.892 55.141 56.100 -0.111 0.000 0.930 206 R CB 1.696 31.950 30.300 -0.077 0.000 1.218 206 R HN -0.099 nan 8.270 nan 0.000 0.473 207 V N 2.175 122.128 119.914 0.065 0.000 2.432 207 V HA 0.277 4.412 4.120 0.024 0.000 0.275 207 V C -0.291 175.849 176.094 0.077 0.000 1.043 207 V CA -0.442 61.926 62.300 0.113 0.000 0.925 207 V CB 1.575 33.475 31.823 0.127 0.000 0.985 207 V HN 0.380 nan 8.190 nan 0.000 0.466 208 V N 6.960 126.923 119.914 0.081 0.000 2.448 208 V HA 0.521 4.655 4.120 0.024 0.000 0.295 208 V C -0.230 175.914 176.094 0.083 0.000 1.025 208 V CA -0.412 61.952 62.300 0.107 0.000 0.859 208 V CB 1.756 33.691 31.823 0.187 0.000 0.988 208 V HN 0.667 nan 8.190 nan 0.000 0.431 209 I N 4.740 125.394 120.570 0.140 0.000 2.404 209 I HA 0.411 4.595 4.170 0.024 0.000 0.293 209 I C -1.084 175.222 176.117 0.314 0.000 0.992 209 I CA -0.765 60.642 61.300 0.179 0.000 1.149 209 I CB 1.692 39.893 38.000 0.335 0.000 1.315 209 I HN 0.442 nan 8.210 nan 0.000 0.446 210 Y N 5.888 126.246 120.300 0.097 0.000 2.595 210 Y HA 0.372 4.936 4.550 0.023 0.000 0.347 210 Y C 0.481 176.278 175.900 -0.172 0.000 1.025 210 Y CA -0.874 57.181 58.100 -0.075 0.000 1.295 210 Y CB 0.140 38.581 38.460 -0.032 0.000 1.147 210 Y HN 0.462 nan 8.280 nan 0.000 0.515 211 R N 5.107 125.594 120.500 -0.021 0.000 2.655 211 R HA 0.263 4.617 4.340 0.024 0.000 0.261 211 R C -3.110 173.139 176.300 -0.084 0.000 1.624 211 R CA -1.533 54.559 56.100 -0.013 0.000 1.655 211 R CB 0.811 31.233 30.300 0.203 0.000 1.356 211 R HN 0.259 nan 8.270 nan 0.000 0.684 212 P HA 0.002 nan 4.420 nan 0.000 0.268 212 P C 0.651 177.914 177.300 -0.062 0.000 1.205 212 P CA 0.204 63.213 63.100 -0.153 0.000 0.771 212 P CB 1.533 33.099 31.700 -0.224 0.000 0.858 213 S N 1.339 117.035 115.700 -0.007 0.000 2.442 213 S HA -0.151 4.333 4.470 0.024 0.000 0.236 213 S C 1.484 176.076 174.600 -0.013 0.000 1.007 213 S CA 1.695 59.894 58.200 -0.003 0.000 0.965 213 S CB -1.620 61.590 63.200 0.018 0.000 0.773 213 S HN 0.640 nan 8.310 nan 0.000 0.504 214 T N -1.576 112.976 114.554 -0.003 0.000 3.129 214 T HA 0.225 4.590 4.350 0.024 0.000 0.251 214 T C 0.554 175.247 174.700 -0.012 0.000 1.117 214 T CA 0.233 62.335 62.100 0.004 0.000 1.034 214 T CB -0.429 68.460 68.868 0.034 0.000 0.968 214 T HN 0.373 nan 8.240 nan 0.000 0.526 215 N N 0.742 119.418 118.700 -0.039 0.000 2.401 215 N HA 0.428 5.182 4.740 0.024 0.000 0.264 215 N C -0.994 174.456 175.510 -0.099 0.000 1.238 215 N CA -0.267 52.754 53.050 -0.049 0.000 0.889 215 N CB 0.423 38.884 38.487 -0.044 0.000 1.196 215 N HN 0.490 nan 8.380 nan 0.000 0.511 216 I N 0.784 121.280 120.570 -0.123 0.000 2.378 216 I HA 0.508 4.692 4.170 0.024 0.000 0.291 216 I C -0.390 175.581 176.117 -0.244 0.000 0.992 216 I CA -0.635 60.554 61.300 -0.185 0.000 1.154 216 I CB 1.533 39.455 38.000 -0.130 0.000 1.315 216 I HN -0.035 nan 8.210 nan 0.000 0.448 217 I N 4.003 124.312 120.570 -0.435 0.000 3.176 217 I HA 0.411 4.595 4.170 0.024 0.000 0.311 217 I C -0.851 174.936 176.117 -0.549 0.000 1.373 217 I CA -0.247 60.805 61.300 -0.413 0.000 0.938 217 I CB 2.747 40.530 38.000 -0.361 0.000 1.322 217 I HN 0.667 nan 8.210 nan 0.000 0.499 218 T N -0.668 113.744 114.554 -0.237 0.000 2.940 218 T HA 0.421 4.785 4.350 0.024 0.000 0.288 218 T C 0.403 175.201 174.700 0.162 0.000 1.045 218 T CA -0.508 61.603 62.100 0.018 0.000 1.018 218 T CB 1.861 70.764 68.868 0.058 0.000 1.151 218 T HN 0.695 nan 8.240 nan 0.000 0.529 219 Q N -0.123 119.870 119.800 0.322 0.000 2.096 219 Q HA -0.041 4.314 4.340 0.024 0.000 0.204 219 Q C 2.164 178.204 176.000 0.067 0.000 0.982 219 Q CA 1.605 57.515 55.803 0.179 0.000 0.850 219 Q CB -0.552 28.213 28.738 0.044 0.000 0.901 219 Q HN 0.638 nan 8.270 nan 0.000 0.422 220 L N 0.501 121.762 121.223 0.063 0.000 2.046 220 L HA -0.201 4.154 4.340 0.024 0.000 0.208 220 L C 2.178 179.078 176.870 0.049 0.000 1.077 220 L CA 1.285 56.154 54.840 0.048 0.000 0.747 220 L CB -0.469 41.629 42.059 0.064 0.000 0.896 220 L HN 0.250 nan 8.230 nan 0.000 0.432 221 E N 0.082 120.306 120.200 0.040 0.000 2.106 221 E HA -0.243 4.121 4.350 0.024 0.000 0.192 221 E C 2.116 178.741 176.600 0.041 0.000 0.984 221 E CA 0.965 57.382 56.400 0.029 0.000 0.806 221 E CB -0.169 29.529 29.700 -0.004 0.000 0.750 221 E HN 0.257 nan 8.360 nan 0.000 0.458 222 L N 1.214 122.459 121.223 0.038 0.000 2.046 222 L HA -0.146 4.208 4.340 0.024 0.000 0.208 222 L C 2.045 178.968 176.870 0.089 0.000 1.077 222 L CA 1.518 56.389 54.840 0.051 0.000 0.747 222 L CB -0.232 41.863 42.059 0.060 0.000 0.896 222 L HN 0.091 nan 8.230 nan 0.000 0.432 223 I N -1.171 119.440 120.570 0.069 0.000 2.179 223 I HA -0.309 3.876 4.170 0.024 0.000 0.242 223 I C 2.423 178.656 176.117 0.194 0.000 1.088 223 I CA 1.371 62.738 61.300 0.111 0.000 1.357 223 I CB -0.450 37.574 38.000 0.041 0.000 1.051 223 I HN 0.222 nan 8.210 nan 0.000 0.409 224 S N 0.523 116.301 115.700 0.131 0.000 2.353 224 S HA -0.211 4.274 4.470 0.024 0.000 0.222 224 S C 2.056 176.731 174.600 0.126 0.000 1.035 224 S CA 1.450 59.720 58.200 0.116 0.000 1.025 224 S CB -0.325 62.920 63.200 0.075 0.000 0.902 224 S HN 0.372 nan 8.310 nan 0.000 0.440 225 R N -0.162 120.417 120.500 0.132 0.000 2.096 225 R HA -0.084 4.270 4.340 0.024 0.000 0.235 225 R C 2.238 178.665 176.300 0.212 0.000 1.127 225 R CA 1.350 57.533 56.100 0.138 0.000 0.968 225 R CB -0.307 30.066 30.300 0.121 0.000 0.861 225 R HN 0.614 nan 8.270 nan 0.000 0.440 226 W N 2.215 123.542 121.300 0.045 0.000 2.388 226 W HA -0.173 4.497 4.660 0.017 0.000 0.294 226 W C 1.070 177.657 176.519 0.114 0.000 1.212 226 W CA 1.231 58.614 57.345 0.063 0.000 1.271 226 W CB 0.088 29.565 29.460 0.028 0.000 1.126 226 W HN 0.159 nan 8.180 nan 0.000 0.535 227 E N 0.513 120.800 120.200 0.145 0.000 2.110 227 E HA -0.248 4.117 4.350 0.024 0.000 0.193 227 E C 1.910 178.449 176.600 -0.101 0.000 0.988 227 E CA 1.359 57.763 56.400 0.006 0.000 0.804 227 E CB -0.114 29.648 29.700 0.103 0.000 0.745 227 E HN 0.022 nan 8.360 nan 0.000 0.458 228 K N 0.878 121.256 120.400 -0.038 0.000 2.103 228 K HA -0.045 4.290 4.320 0.024 0.000 0.204 228 K C 1.891 178.436 176.600 -0.091 0.000 1.052 228 K CA 0.865 57.122 56.287 -0.049 0.000 0.945 228 K CB -0.004 32.496 32.500 -0.001 0.000 0.722 228 K HN -0.085 nan 8.250 nan 0.000 0.443 229 K N 0.631 120.966 120.400 -0.109 0.000 2.057 229 K HA -0.042 4.292 4.320 0.024 0.000 0.207 229 K C 1.977 178.410 176.600 -0.278 0.000 1.049 229 K CA 1.454 57.654 56.287 -0.144 0.000 0.931 229 K CB -0.167 32.283 32.500 -0.083 0.000 0.714 229 K HN 0.410 nan 8.250 nan 0.000 0.440 230 I N -3.479 116.811 120.570 -0.465 0.000 3.956 230 I HA 0.296 4.481 4.170 0.024 0.000 0.333 230 I C 0.625 176.562 176.117 -0.300 0.000 1.302 230 I CA 0.284 61.310 61.300 -0.456 0.000 1.122 230 I CB 0.099 37.660 38.000 -0.732 0.000 1.013 230 I HN 0.096 nan 8.210 nan 0.000 0.405 231 G N 2.685 111.338 108.800 -0.245 0.000 2.314 231 G HA2 -0.322 3.653 3.960 0.024 0.000 0.292 231 G HA3 -0.322 3.653 3.960 0.024 0.000 0.292 231 G C -0.103 174.668 174.900 -0.215 0.000 1.059 231 G CA 0.712 45.701 45.100 -0.185 0.000 0.982 231 G HN 0.746 nan 8.290 nan 0.000 0.505 232 K N -0.678 119.552 120.400 -0.284 0.000 2.523 232 K HA 0.594 4.928 4.320 0.024 0.000 0.257 232 K C -0.651 175.661 176.600 -0.479 0.000 0.932 232 K CA -1.173 54.881 56.287 -0.388 0.000 0.812 232 K CB 1.218 33.425 32.500 -0.489 0.000 1.326 232 K HN -0.033 nan 8.250 nan 0.000 0.433 233 K N 2.949 123.081 120.400 -0.446 0.000 2.164 233 K HA 0.434 4.769 4.320 0.024 0.000 0.258 233 K C -0.802 175.515 176.600 -0.473 0.000 0.951 233 K CA -0.427 55.663 56.287 -0.330 0.000 0.844 233 K CB 0.727 33.137 32.500 -0.149 0.000 1.099 233 K HN 0.382 nan 8.250 nan 0.000 0.435 234 F N 0.534 120.480 119.950 -0.007 0.000 2.523 234 F HA 0.398 4.936 4.527 0.018 0.000 0.329 234 F C 0.798 176.591 175.800 -0.011 0.000 1.061 234 F CA -0.905 57.092 58.000 -0.006 0.000 0.967 234 F CB 1.490 40.493 39.000 0.005 0.000 1.218 234 F HN 0.215 nan 8.300 nan 0.000 0.480 235 K N 2.401 122.910 120.400 0.182 0.000 2.248 235 K HA 0.291 4.625 4.320 0.024 0.000 0.281 235 K C -0.887 175.758 176.600 0.075 0.000 1.054 235 K CA -0.532 55.812 56.287 0.095 0.000 0.903 235 K CB 0.573 33.108 32.500 0.059 0.000 1.077 235 K HN 0.578 nan 8.250 nan 0.000 0.474 236 K N 5.097 125.530 120.400 0.055 0.000 2.276 236 K HA 0.262 4.597 4.320 0.024 0.000 0.285 236 K C -0.435 176.160 176.600 -0.009 0.000 1.062 236 K CA -0.166 56.109 56.287 -0.019 0.000 0.918 236 K CB 0.795 33.288 32.500 -0.011 0.000 1.055 236 K HN 0.507 nan 8.250 nan 0.000 0.477 237 I N 4.169 124.675 120.570 -0.107 0.000 2.355 237 I HA 0.172 4.356 4.170 0.024 0.000 0.288 237 I C 0.241 176.262 176.117 -0.159 0.000 0.999 237 I CA -0.712 60.554 61.300 -0.056 0.000 1.163 237 I CB 0.796 38.758 38.000 -0.064 0.000 1.316 237 I HN 0.478 nan 8.210 nan 0.000 0.454 238 H N 5.301 124.319 119.070 -0.085 0.000 2.487 238 H HA 0.380 4.951 4.556 0.025 0.000 0.333 238 H C -0.618 174.666 175.328 -0.072 0.000 1.114 238 H CA -0.621 55.372 56.048 -0.092 0.000 1.310 238 H CB 2.474 32.209 29.762 -0.046 0.000 1.462 238 H HN 0.223 nan 8.280 nan 0.000 0.516 239 V N 5.412 125.342 119.914 0.027 0.000 2.313 239 V HA 0.156 4.290 4.120 0.024 0.000 0.278 239 V C -2.076 174.089 176.094 0.117 0.000 1.017 239 V CA -1.858 60.479 62.300 0.061 0.000 0.823 239 V CB 0.953 32.824 31.823 0.080 0.000 1.010 239 V HN 0.614 nan 8.190 nan 0.000 0.443 240 P HA 0.005 nan 4.420 nan 0.000 0.265 240 P C 0.993 178.361 177.300 0.114 0.000 1.187 240 P CA 0.240 63.395 63.100 0.093 0.000 0.766 240 P CB 0.876 32.615 31.700 0.065 0.000 0.820 241 E N 2.542 122.810 120.200 0.113 0.000 2.038 241 E HA -0.278 4.086 4.350 0.024 0.000 0.195 241 E C 1.257 177.944 176.600 0.145 0.000 1.000 241 E CA 1.214 57.702 56.400 0.146 0.000 0.803 241 E CB -0.111 29.664 29.700 0.125 0.000 0.750 241 E HN 0.371 nan 8.360 nan 0.000 0.448 242 E N 0.394 120.654 120.200 0.099 0.000 2.171 242 E HA -0.234 4.130 4.350 0.024 0.000 0.197 242 E C 1.921 178.560 176.600 0.064 0.000 0.997 242 E CA 1.251 57.694 56.400 0.071 0.000 0.810 242 E CB -0.116 29.614 29.700 0.049 0.000 0.738 242 E HN 0.309 nan 8.360 nan 0.000 0.467 243 E N 0.809 121.054 120.200 0.075 0.000 2.047 243 E HA -0.122 4.242 4.350 0.024 0.000 0.191 243 E C 1.984 178.631 176.600 0.078 0.000 0.987 243 E CA 0.681 57.122 56.400 0.069 0.000 0.799 243 E CB -0.180 29.565 29.700 0.074 0.000 0.752 243 E HN 0.099 nan 8.360 nan 0.000 0.449 244 I N 0.388 121.027 120.570 0.114 0.000 2.226 244 I HA -0.205 3.979 4.170 0.024 0.000 0.245 244 I C 2.363 178.517 176.117 0.063 0.000 1.100 244 I CA 0.775 62.148 61.300 0.121 0.000 1.374 244 I CB -1.162 36.960 38.000 0.202 0.000 1.057 244 I HN 0.066 nan 8.210 nan 0.000 0.413 245 V N 1.437 121.382 119.914 0.052 0.000 2.295 245 V HA -0.266 3.868 4.120 0.024 0.000 0.246 245 V C 2.857 178.934 176.094 -0.029 0.000 1.049 245 V CA 1.836 64.113 62.300 -0.039 0.000 1.024 245 V CB -1.186 30.613 31.823 -0.040 0.000 0.648 245 V HN 0.457 nan 8.190 nan 0.000 0.447 246 A N -0.188 122.632 122.820 0.000 0.000 1.908 246 A HA -0.189 4.145 4.320 0.024 0.000 0.218 246 A C 2.221 179.801 177.584 -0.006 0.000 1.181 246 A CA 1.943 53.979 52.037 -0.002 0.000 0.627 246 A CB -0.595 18.411 19.000 0.010 0.000 0.818 246 A HN 0.515 nan 8.150 nan 0.000 0.445 247 L N -0.040 121.185 121.223 0.003 0.000 2.083 247 L HA -0.185 4.169 4.340 0.024 0.000 0.209 247 L C 2.985 179.843 176.870 -0.021 0.000 1.083 247 L CA 1.844 56.684 54.840 -0.000 0.000 0.752 247 L CB -1.037 41.032 42.059 0.016 0.000 0.899 247 L HN 0.676 nan 8.230 nan 0.000 0.433 248 T N -2.929 111.603 114.554 -0.037 0.000 2.929 248 T HA -0.187 4.178 4.350 0.024 0.000 0.271 248 T C 1.687 176.354 174.700 -0.054 0.000 1.085 248 T CA 1.101 63.165 62.100 -0.060 0.000 1.125 248 T CB -0.156 68.660 68.868 -0.087 0.000 0.874 248 T HN 0.348 nan 8.240 nan 0.000 0.494 249 K N 0.779 121.154 120.400 -0.042 0.000 2.323 249 K HA 0.093 4.428 4.320 0.024 0.000 0.197 249 K C 2.433 179.017 176.600 -0.027 0.000 1.043 249 K CA 0.990 57.255 56.287 -0.036 0.000 0.997 249 K CB 0.205 32.685 32.500 -0.033 0.000 0.807 249 K HN 0.719 nan 8.250 nan 0.000 0.497 250 E N 0.668 120.855 120.200 -0.021 0.000 2.290 250 E HA 0.077 4.442 4.350 0.024 0.000 0.197 250 E C 0.396 176.988 176.600 -0.013 0.000 0.948 250 E CA -0.090 56.302 56.400 -0.014 0.000 0.895 250 E CB 0.041 29.736 29.700 -0.007 0.000 0.865 250 E HN 0.048 nan 8.360 nan 0.000 0.486 251 L N 3.878 125.092 121.223 -0.015 0.000 2.426 251 L HA 0.259 4.613 4.340 0.024 0.000 0.271 251 L C -1.820 175.037 176.870 -0.021 0.000 1.169 251 L CA -1.985 52.846 54.840 -0.014 0.000 0.836 251 L CB 0.185 42.235 42.059 -0.014 0.000 1.112 251 L HN 0.044 nan 8.230 nan 0.000 0.465 252 P HA 0.138 nan 4.420 nan 0.000 0.277 252 P C -0.898 176.388 177.300 -0.022 0.000 1.271 252 P CA -0.571 62.520 63.100 -0.015 0.000 0.795 252 P CB 0.766 32.464 31.700 -0.004 0.000 1.101 253 E N 0.715 120.902 120.200 -0.021 0.000 2.343 253 E HA 0.135 4.499 4.350 0.024 0.000 0.269 253 E C -1.337 175.265 176.600 0.004 0.000 1.047 253 E CA -1.557 54.827 56.400 -0.026 0.000 0.874 253 E CB 0.540 30.225 29.700 -0.025 0.000 1.033 253 E HN 0.410 nan 8.360 nan 0.000 0.409 254 P HA -0.017 nan 4.420 nan 0.000 0.240 254 P C 0.303 177.568 177.300 -0.058 0.000 1.190 254 P CA 0.548 63.651 63.100 0.006 0.000 0.781 254 P CB 0.474 32.252 31.700 0.130 0.000 0.931 255 E N 1.950 122.138 120.200 -0.020 0.000 2.136 255 E HA -0.228 4.136 4.350 0.024 0.000 0.202 255 E C 1.720 178.267 176.600 -0.088 0.000 1.019 255 E CA 1.926 58.309 56.400 -0.029 0.000 0.819 255 E CB -0.880 28.819 29.700 -0.002 0.000 0.739 255 E HN 0.457 nan 8.360 nan 0.000 0.458 256 N N 0.530 119.169 118.700 -0.101 0.000 2.512 256 N HA -0.090 4.664 4.740 0.024 0.000 0.183 256 N C 1.486 176.873 175.510 -0.204 0.000 1.073 256 N CA 0.704 53.681 53.050 -0.121 0.000 0.911 256 N CB -0.322 38.111 38.487 -0.089 0.000 0.964 256 N HN 0.271 nan 8.380 nan 0.000 0.447 257 I N 0.784 121.165 120.570 -0.314 0.000 2.163 257 I HA -0.096 4.088 4.170 0.024 0.000 0.240 257 I C -0.603 175.159 176.117 -0.592 0.000 1.081 257 I CA 0.960 61.966 61.300 -0.491 0.000 1.353 257 I CB -1.305 36.256 38.000 -0.731 0.000 1.054 257 I HN 0.082 nan 8.210 nan 0.000 0.407 258 P HA -0.157 nan 4.420 nan 0.000 0.216 258 P C 1.844 178.973 177.300 -0.285 0.000 1.150 258 P CA 1.325 64.161 63.100 -0.439 0.000 0.837 258 P CB 0.002 31.571 31.700 -0.219 0.000 0.786 259 I N -0.244 120.204 120.570 -0.203 0.000 2.179 259 I HA -0.211 3.973 4.170 0.024 0.000 0.242 259 I C 2.214 178.253 176.117 -0.130 0.000 1.088 259 I CA 1.791 63.018 61.300 -0.122 0.000 1.357 259 I CB -1.827 36.133 38.000 -0.066 0.000 1.051 259 I HN -0.074 nan 8.210 nan 0.000 0.409 260 A N 0.835 123.549 122.820 -0.176 0.000 1.933 260 A HA -0.154 4.180 4.320 0.024 0.000 0.218 260 A C 2.364 179.831 177.584 -0.195 0.000 1.175 260 A CA 1.329 53.280 52.037 -0.143 0.000 0.628 260 A CB -0.683 18.241 19.000 -0.127 0.000 0.814 260 A HN 0.398 nan 8.150 nan 0.000 0.444 261 I N -0.579 119.732 120.570 -0.432 0.000 2.353 261 I HA -0.209 3.976 4.170 0.024 0.000 0.248 261 I C 2.288 178.161 176.117 -0.406 0.000 1.119 261 I CA 0.837 61.749 61.300 -0.646 0.000 1.417 261 I CB -0.286 37.213 38.000 -0.836 0.000 1.078 261 I HN 0.274 nan 8.210 nan 0.000 0.421 262 L N 0.064 121.114 121.223 -0.287 0.000 2.079 262 L HA -0.275 4.080 4.340 0.024 0.000 0.210 262 L C 2.778 179.566 176.870 -0.137 0.000 1.081 262 L CA 1.297 56.010 54.840 -0.212 0.000 0.752 262 L CB -0.834 41.066 42.059 -0.265 0.000 0.896 262 L HN 0.428 nan 8.230 nan 0.000 0.433 263 H N -0.711 118.268 119.070 -0.151 0.000 2.357 263 H HA -0.220 4.351 4.556 0.024 0.000 0.301 263 H C 2.404 177.674 175.328 -0.096 0.000 1.082 263 H CA 2.049 58.056 56.048 -0.068 0.000 1.342 263 H CB -0.156 29.581 29.762 -0.041 0.000 1.389 263 H HN 0.466 nan 8.280 nan 0.000 0.511 264 C N 0.765 120.089 119.300 0.041 0.000 2.432 264 C HA -0.073 4.401 4.460 0.024 0.000 0.277 264 C C 3.008 177.883 174.990 -0.192 0.000 1.249 264 C CA 0.910 59.937 59.018 0.015 0.000 1.725 264 C CB -1.309 26.499 27.740 0.114 0.000 2.028 264 C HN 0.533 nan 8.230 nan 0.000 0.477 265 L N -0.829 120.117 121.223 -0.460 0.000 2.068 265 L HA 0.102 4.457 4.340 0.024 0.000 0.204 265 L C 2.036 178.414 176.870 -0.819 0.000 1.076 265 L CA 1.370 55.719 54.840 -0.818 0.000 0.753 265 L CB -0.649 40.491 42.059 -1.531 0.000 0.910 265 L HN 0.221 nan 8.230 nan 0.000 0.439 266 F N -1.239 118.576 119.950 -0.226 0.000 2.695 266 F HA 0.234 4.777 4.527 0.026 0.000 0.303 266 F C 1.779 177.532 175.800 -0.079 0.000 1.091 266 F CA 0.127 58.036 58.000 -0.152 0.000 1.300 266 F CB -0.070 38.840 39.000 -0.150 0.000 1.071 266 F HN -0.085 nan 8.300 nan 0.000 0.578 267 I N -1.077 119.449 120.570 -0.073 0.000 3.570 267 I HA 0.012 4.196 4.170 0.024 0.000 0.270 267 I C 1.620 177.628 176.117 -0.181 0.000 1.162 267 I CA 0.472 61.677 61.300 -0.158 0.000 1.413 267 I CB 0.172 37.929 38.000 -0.404 0.000 1.437 267 I HN -0.153 nan 8.210 nan 0.000 0.457 268 D N 1.131 121.388 120.400 -0.239 0.000 2.289 268 D HA 0.006 4.660 4.640 0.024 0.000 0.207 268 D C 1.386 177.660 176.300 -0.043 0.000 0.966 268 D CA 1.052 54.993 54.000 -0.099 0.000 0.868 268 D CB 0.151 40.941 40.800 -0.016 0.000 0.943 268 D HN 0.335 nan 8.370 nan 0.000 0.514 269 G N -0.055 108.710 108.800 -0.058 0.000 2.323 269 G HA2 -0.272 3.703 3.960 0.024 0.000 0.292 269 G HA3 -0.272 3.703 3.960 0.024 0.000 0.292 269 G C 1.134 176.024 174.900 -0.016 0.000 1.040 269 G CA 0.646 45.734 45.100 -0.019 0.000 0.942 269 G HN 0.550 nan 8.290 nan 0.000 0.506 270 A N -0.316 122.491 122.820 -0.023 0.000 2.032 270 A HA 0.030 4.365 4.320 0.024 0.000 0.221 270 A C 2.611 180.254 177.584 0.099 0.000 1.165 270 A CA 2.715 54.778 52.037 0.043 0.000 0.645 270 A CB -0.625 18.400 19.000 0.042 0.000 0.807 270 A HN 1.723 nan 8.150 nan 0.000 0.453 271 T N -4.751 109.823 114.554 0.033 0.000 3.085 271 T HA 0.153 4.518 4.350 0.024 0.000 0.263 271 T C 1.072 175.713 174.700 -0.099 0.000 1.127 271 T CA 1.028 63.164 62.100 0.060 0.000 1.103 271 T CB -0.016 68.876 68.868 0.039 0.000 0.921 271 T HN 0.222 nan 8.240 nan 0.000 0.510 272 M N 1.362 120.869 119.600 -0.155 0.000 2.410 272 M HA 0.307 4.801 4.480 0.024 0.000 0.376 272 M C 1.387 177.510 176.300 -0.294 0.000 1.051 272 M CA 0.139 55.257 55.300 -0.303 0.000 0.949 272 M CB 0.481 32.983 32.600 -0.164 0.000 1.577 272 M HN 0.451 nan 8.290 nan 0.000 0.560 273 S N 0.021 115.615 115.700 -0.176 0.000 2.631 273 S HA 0.118 4.602 4.470 0.024 0.000 0.217 273 S C 0.136 174.725 174.600 -0.018 0.000 0.958 273 S CA -0.292 57.871 58.200 -0.061 0.000 0.920 273 S CB -0.661 62.560 63.200 0.035 0.000 0.776 273 S HN 0.451 nan 8.310 nan 0.000 0.517 274 Y N -1.440 118.796 120.300 -0.108 0.000 2.609 274 Y HA 0.802 5.366 4.550 0.024 0.000 0.342 274 Y C -1.139 174.632 175.900 -0.214 0.000 1.058 274 Y CA -1.701 56.326 58.100 -0.121 0.000 1.055 274 Y CB 0.579 38.985 38.460 -0.089 0.000 1.292 274 Y HN -0.138 nan 8.280 nan 0.000 0.476 275 D N 1.178 121.576 120.400 -0.004 0.000 2.217 275 D HA 0.290 4.944 4.640 0.024 0.000 0.248 275 D C -0.740 175.582 176.300 0.037 0.000 1.008 275 D CA -0.244 53.668 54.000 -0.147 0.000 0.914 275 D CB 1.467 42.235 40.800 -0.053 0.000 1.182 275 D HN 0.341 nan 8.370 nan 0.000 0.451 276 F N 0.998 121.041 119.950 0.155 0.000 2.553 276 F HA 0.099 4.640 4.527 0.023 0.000 0.356 276 F C 1.571 177.433 175.800 0.105 0.000 1.142 276 F CA 0.141 58.237 58.000 0.159 0.000 1.322 276 F CB 0.327 39.390 39.000 0.104 0.000 1.126 276 F HN -0.125 nan 8.300 nan 0.000 0.599 277 K N 1.424 122.006 120.400 0.304 0.000 2.109 277 K HA 0.160 4.494 4.320 0.024 0.000 0.243 277 K C 1.057 177.736 176.600 0.132 0.000 1.006 277 K CA -0.824 55.561 56.287 0.163 0.000 0.917 277 K CB 0.809 33.374 32.500 0.109 0.000 1.081 277 K HN 0.453 nan 8.250 nan 0.000 0.468 278 E N 1.123 121.374 120.200 0.085 0.000 2.058 278 E HA -0.190 4.174 4.350 0.024 0.000 0.194 278 E C 0.968 177.593 176.600 0.043 0.000 0.997 278 E CA 1.517 57.953 56.400 0.059 0.000 0.801 278 E CB -0.120 29.606 29.700 0.042 0.000 0.746 278 E HN 0.453 nan 8.360 nan 0.000 0.450 279 N N 1.448 120.173 118.700 0.042 0.000 2.398 279 N HA -0.024 4.730 4.740 0.024 0.000 0.188 279 N C -0.168 175.356 175.510 0.023 0.000 1.122 279 N CA 0.178 53.242 53.050 0.025 0.000 0.866 279 N CB 0.160 38.661 38.487 0.024 0.000 0.970 279 N HN 0.100 nan 8.380 nan 0.000 0.462 280 D N 0.514 120.940 120.400 0.044 0.000 2.382 280 D HA 0.124 4.779 4.640 0.024 0.000 0.240 280 D C 0.018 176.286 176.300 -0.054 0.000 1.146 280 D CA 0.246 54.267 54.000 0.035 0.000 0.897 280 D CB 1.702 42.576 40.800 0.124 0.000 1.197 280 D HN -0.248 nan 8.370 nan 0.000 0.432 281 V N 2.264 122.139 119.914 -0.066 0.000 2.483 281 V HA 0.138 4.272 4.120 0.024 0.000 0.297 281 V C 0.058 176.073 176.094 -0.132 0.000 1.027 281 V CA -0.759 61.484 62.300 -0.095 0.000 0.855 281 V CB 1.902 33.713 31.823 -0.021 0.000 0.995 281 V HN 0.381 nan 8.190 nan 0.000 0.424 282 E N 3.307 123.356 120.200 -0.252 0.000 2.115 282 E HA 0.445 4.809 4.350 0.024 0.000 0.282 282 E C 0.918 177.504 176.600 -0.024 0.000 0.987 282 E CA 0.018 56.285 56.400 -0.222 0.000 0.797 282 E CB 1.981 31.402 29.700 -0.465 0.000 1.086 282 E HN 0.768 nan 8.360 nan 0.000 0.397 283 A N 3.598 126.505 122.820 0.145 0.000 1.978 283 A HA -0.215 4.119 4.320 0.024 0.000 0.220 283 A C 2.022 179.733 177.584 0.212 0.000 1.170 283 A CA 2.070 54.238 52.037 0.218 0.000 0.636 283 A CB -0.442 18.766 19.000 0.348 0.000 0.810 283 A HN 0.652 nan 8.150 nan 0.000 0.448 284 S N -0.330 115.492 115.700 0.203 0.000 2.474 284 S HA -0.121 4.363 4.470 0.024 0.000 0.235 284 S C 1.644 176.336 174.600 0.153 0.000 0.997 284 S CA 1.695 60.056 58.200 0.268 0.000 0.949 284 S CB -1.107 62.234 63.200 0.236 0.000 0.766 284 S HN 0.814 nan 8.310 nan 0.000 0.517 285 T N -0.753 113.830 114.554 0.048 0.000 3.129 285 T HA 0.337 4.701 4.350 0.024 0.000 0.251 285 T C 1.514 176.161 174.700 -0.089 0.000 1.117 285 T CA -0.014 62.080 62.100 -0.010 0.000 1.034 285 T CB -0.438 68.405 68.868 -0.043 0.000 0.968 285 T HN 0.374 nan 8.240 nan 0.000 0.526 286 L N -0.853 120.255 121.223 -0.191 0.000 2.131 286 L HA 0.224 4.578 4.340 0.024 0.000 0.206 286 L C 0.012 176.447 176.870 -0.725 0.000 1.087 286 L CA 0.597 55.096 54.840 -0.567 0.000 0.767 286 L CB -0.060 41.415 42.059 -0.972 0.000 0.917 286 L HN 0.290 nan 8.230 nan 0.000 0.441 287 Y N -0.662 119.675 120.300 0.062 0.000 2.363 287 Y HA 0.287 4.851 4.550 0.024 0.000 0.325 287 Y C -1.634 174.270 175.900 0.007 0.000 0.984 287 Y CA -2.981 55.115 58.100 -0.007 0.000 1.248 287 Y CB 0.275 38.670 38.460 -0.109 0.000 1.116 287 Y HN -0.135 nan 8.280 nan 0.000 0.470 288 P HA -0.189 nan 4.420 nan 0.000 0.225 288 P C 0.743 178.083 177.300 0.066 0.000 1.148 288 P CA 1.447 64.591 63.100 0.075 0.000 0.779 288 P CB 0.500 32.229 31.700 0.048 0.000 0.780 289 E N -0.099 120.140 120.200 0.065 0.000 2.478 289 E HA 0.042 4.406 4.350 0.024 0.000 0.194 289 E C 0.558 177.158 176.600 0.000 0.000 1.045 289 E CA 0.205 56.617 56.400 0.020 0.000 0.868 289 E CB -0.250 29.444 29.700 -0.009 0.000 0.885 289 E HN 0.309 nan 8.360 nan 0.000 0.505 290 L N 0.701 121.940 121.223 0.025 0.000 2.309 290 L HA 0.534 4.888 4.340 0.024 0.000 0.261 290 L C -0.614 176.323 176.870 0.112 0.000 1.021 290 L CA -1.293 53.541 54.840 -0.009 0.000 0.823 290 L CB 1.897 43.832 42.059 -0.207 0.000 1.366 290 L HN -0.091 nan 8.230 nan 0.000 0.423 291 K N -0.168 120.308 120.400 0.126 0.000 2.575 291 K HA 0.548 4.883 4.320 0.024 0.000 0.279 291 K C -1.562 175.135 176.600 0.162 0.000 0.969 291 K CA -0.580 55.824 56.287 0.194 0.000 0.868 291 K CB 0.934 33.525 32.500 0.152 0.000 1.457 291 K HN 0.141 nan 8.250 nan 0.000 0.426 292 F N 1.354 121.381 119.950 0.129 0.000 2.412 292 F HA 0.288 4.829 4.527 0.023 0.000 0.348 292 F C 0.552 176.403 175.800 0.085 0.000 1.102 292 F CA 0.041 58.086 58.000 0.074 0.000 1.196 292 F CB 1.537 40.507 39.000 -0.050 0.000 1.144 292 F HN 0.463 nan 8.300 nan 0.000 0.541 293 T N 2.147 116.874 114.554 0.287 0.000 2.867 293 T HA 0.118 4.483 4.350 0.024 0.000 0.297 293 T C 0.526 175.314 174.700 0.147 0.000 0.989 293 T CA -0.282 61.912 62.100 0.157 0.000 1.159 293 T CB 0.094 69.001 68.868 0.064 0.000 0.928 293 T HN 0.734 nan 8.240 nan 0.000 0.538 294 T N 1.073 115.685 114.554 0.097 0.000 2.788 294 T HA 0.349 4.713 4.350 0.024 0.000 0.287 294 T C 1.715 176.455 174.700 0.067 0.000 1.007 294 T CA -0.877 61.273 62.100 0.082 0.000 1.005 294 T CB 0.434 69.342 68.868 0.067 0.000 1.012 294 T HN 0.450 nan 8.240 nan 0.000 0.530 295 I N 0.287 120.894 120.570 0.062 0.000 2.286 295 I HA -0.107 4.078 4.170 0.024 0.000 0.248 295 I C 2.461 178.627 176.117 0.081 0.000 1.115 295 I CA 1.901 63.240 61.300 0.067 0.000 1.392 295 I CB -0.500 37.523 38.000 0.038 0.000 1.065 295 I HN 0.853 nan 8.210 nan 0.000 0.418 296 D N 0.852 121.296 120.400 0.074 0.000 2.097 296 D HA -0.215 4.439 4.640 0.024 0.000 0.195 296 D C 2.059 178.420 176.300 0.101 0.000 0.989 296 D CA 1.374 55.429 54.000 0.091 0.000 0.827 296 D CB 0.113 40.957 40.800 0.073 0.000 0.966 296 D HN 0.310 nan 8.370 nan 0.000 0.456 297 E N -0.172 120.069 120.200 0.069 0.000 2.110 297 E HA -0.161 4.204 4.350 0.024 0.000 0.193 297 E C 2.371 178.996 176.600 0.042 0.000 0.988 297 E CA 0.592 57.019 56.400 0.046 0.000 0.804 297 E CB -0.096 29.611 29.700 0.011 0.000 0.745 297 E HN 0.399 nan 8.360 nan 0.000 0.458 298 L N 0.717 121.963 121.223 0.038 0.000 2.046 298 L HA -0.214 4.141 4.340 0.024 0.000 0.208 298 L C 2.474 179.506 176.870 0.270 0.000 1.077 298 L CA 0.997 55.880 54.840 0.072 0.000 0.747 298 L CB -0.368 41.755 42.059 0.106 0.000 0.896 298 L HN 0.171 nan 8.230 nan 0.000 0.432 299 L N -0.737 120.635 121.223 0.248 0.000 2.083 299 L HA -0.222 4.132 4.340 0.024 0.000 0.209 299 L C 2.220 179.343 176.870 0.422 0.000 1.083 299 L CA 0.995 56.050 54.840 0.358 0.000 0.752 299 L CB -0.674 41.586 42.059 0.335 0.000 0.899 299 L HN 0.282 nan 8.230 nan 0.000 0.433 300 D N 0.396 120.979 120.400 0.305 0.000 2.117 300 D HA -0.157 4.497 4.640 0.024 0.000 0.197 300 D C 2.282 178.837 176.300 0.425 0.000 0.987 300 D CA 1.221 55.431 54.000 0.350 0.000 0.829 300 D CB -0.062 40.882 40.800 0.240 0.000 0.961 300 D HN 0.298 nan 8.370 nan 0.000 0.460 301 I N -0.132 120.593 120.570 0.259 0.000 2.226 301 I HA -0.269 3.916 4.170 0.024 0.000 0.245 301 I C 1.943 178.152 176.117 0.154 0.000 1.100 301 I CA 0.823 62.216 61.300 0.154 0.000 1.374 301 I CB -0.214 37.773 38.000 -0.022 0.000 1.057 301 I HN -0.088 nan 8.210 nan 0.000 0.413 302 F N -0.121 119.946 119.950 0.196 0.000 2.451 302 F HA -0.117 4.421 4.527 0.019 0.000 0.299 302 F C 2.165 178.143 175.800 0.295 0.000 1.101 302 F CA 0.799 58.924 58.000 0.209 0.000 1.436 302 F CB -0.263 38.795 39.000 0.096 0.000 1.074 302 F HN -0.163 nan 8.300 nan 0.000 0.553 303 V N -1.503 118.653 119.914 0.403 0.000 2.599 303 V HA -0.194 3.941 4.120 0.024 0.000 0.245 303 V C 1.759 177.811 176.094 -0.069 0.000 1.046 303 V CA 1.663 64.052 62.300 0.148 0.000 1.065 303 V CB -0.474 31.313 31.823 -0.059 0.000 0.703 303 V HN 0.273 nan 8.190 nan 0.000 0.464 304 H N -0.916 118.233 119.070 0.131 0.000 2.451 304 H HA 0.187 4.759 4.556 0.027 0.000 0.294 304 H C 0.448 175.811 175.328 0.058 0.000 1.028 304 H CA 1.162 57.258 56.048 0.080 0.000 1.349 304 H CB 0.402 30.200 29.762 0.060 0.000 1.444 304 H HN 0.366 nan 8.280 nan 0.000 0.538 305 D N 0.208 120.700 120.400 0.153 0.000 2.752 305 D HA 0.106 4.760 4.640 0.024 0.000 0.242 305 D C -2.878 173.397 176.300 -0.042 0.000 1.295 305 D CA -1.705 52.334 54.000 0.065 0.000 0.846 305 D CB 0.727 41.566 40.800 0.065 0.000 1.454 305 D HN -0.011 nan 8.370 nan 0.000 0.535 306 P HA 0.263 nan 4.420 nan 0.000 0.271 306 P C -2.483 174.684 177.300 -0.222 0.000 1.216 306 P CA -0.960 61.949 63.100 -0.319 0.000 0.771 306 P CB 0.601 32.307 31.700 0.010 0.000 0.864 307 P HA 0.388 nan 4.420 nan 0.000 0.282 307 P C -2.668 174.674 177.300 0.070 0.000 1.249 307 P CA -2.188 60.874 63.100 -0.064 0.000 0.806 307 P CB -0.378 31.316 31.700 -0.008 0.000 0.984 308 P HA 0.159 nan 4.420 nan 0.000 0.269 308 P C -2.025 175.345 177.300 0.117 0.000 1.215 308 P CA -0.777 62.366 63.100 0.072 0.000 0.780 308 P CB -0.864 30.855 31.700 0.031 0.000 0.898 309 P HA 0.367 nan 4.420 nan 0.000 0.274 309 P C -1.238 176.020 177.300 -0.069 0.000 1.256 309 P CA -0.120 62.995 63.100 0.025 0.000 0.795 309 P CB 0.806 32.512 31.700 0.010 0.000 1.038 310 A N -0.198 122.478 122.820 -0.241 0.000 2.593 310 A HA 0.635 4.969 4.320 0.024 0.000 0.290 310 A C -1.112 176.228 177.584 -0.406 0.000 1.126 310 A CA -0.535 51.331 52.037 -0.285 0.000 0.695 310 A CB 1.292 20.072 19.000 -0.368 0.000 1.290 310 A HN 0.462 nan 8.150 nan 0.000 0.414 311 S N -0.196 115.399 115.700 -0.176 0.000 2.736 311 S HA 0.614 5.098 4.470 0.024 0.000 0.285 311 S C -0.078 174.499 174.600 -0.039 0.000 1.163 311 S CA 0.166 58.328 58.200 -0.063 0.000 1.025 311 S CB 0.692 63.876 63.200 -0.027 0.000 1.030 311 S HN 2.107 nan 8.310 nan 0.000 0.486 312 A N 3.578 126.389 122.820 -0.014 0.000 2.507 312 A HA 0.626 4.960 4.320 0.024 0.000 0.235 312 A C 0.739 177.912 177.584 -0.686 0.000 1.070 312 A CA 0.276 52.106 52.037 -0.344 0.000 0.768 312 A CB -0.137 18.600 19.000 -0.439 0.000 1.011 312 A HN 1.403 nan 8.150 nan 0.000 0.502 313 A N 0.762 123.246 122.820 -0.559 0.000 2.331 313 A HA 0.707 5.042 4.320 0.024 0.000 0.283 313 A C -0.551 176.697 177.584 -0.560 0.000 1.142 313 A CA -0.137 51.650 52.037 -0.416 0.000 0.812 313 A CB -0.066 18.858 19.000 -0.126 0.000 1.074 313 A HN 0.663 nan 8.150 nan 0.000 0.497 314 F N 0.000 120.023 119.950 0.121 0.000 2.286 314 F HA 0.000 4.541 4.527 0.023 0.000 0.279 314 F CA 0.000 58.061 58.000 0.101 0.000 1.383 314 F CB 0.000 39.029 39.000 0.048 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574