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 1rve_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATRKSSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.518 174.600 -0.137 0.000 1.055 2 S CA 0.000 58.238 58.200 0.064 0.000 1.107 2 S CB 0.000 63.220 63.200 0.033 0.000 0.593 3 L N 1.133 122.139 121.223 -0.362 0.000 1.955 3 L HA -0.093 4.223 4.340 -0.040 0.000 0.213 3 L C 2.849 179.577 176.870 -0.236 0.000 1.072 3 L CA 2.384 56.905 54.840 -0.531 0.000 0.755 3 L CB -0.610 41.243 42.059 -0.344 0.000 0.888 3 L HN 0.977 nan 8.230 nan 0.000 0.432 4 R N -0.338 120.067 120.500 -0.157 0.000 2.119 4 R HA -0.204 4.112 4.340 -0.040 0.000 0.246 4 R C 2.353 178.485 176.300 -0.279 0.000 1.146 4 R CA 2.340 58.219 56.100 -0.369 0.000 0.962 4 R CB -0.138 29.888 30.300 -0.458 0.000 0.863 4 R HN 0.570 nan 8.270 nan 0.000 0.442 5 S N 0.668 116.269 115.700 -0.165 0.000 2.338 5 S HA -0.117 4.329 4.470 -0.040 0.000 0.218 5 S C 1.453 176.007 174.600 -0.077 0.000 1.032 5 S CA 1.250 59.391 58.200 -0.099 0.000 0.999 5 S CB -0.492 62.685 63.200 -0.038 0.000 0.905 5 S HN 0.349 nan 8.310 nan 0.000 0.439 6 D N 1.378 121.750 120.400 -0.046 0.000 2.149 6 D HA -0.054 4.562 4.640 -0.040 0.000 0.198 6 D C 1.854 178.119 176.300 -0.057 0.000 0.990 6 D CA 0.591 54.589 54.000 -0.003 0.000 0.839 6 D CB -0.425 40.435 40.800 0.100 0.000 0.948 6 D HN 0.185 nan 8.370 nan 0.000 0.460 7 L N 0.719 121.873 121.223 -0.116 0.000 1.994 7 L HA -0.088 4.228 4.340 -0.040 0.000 0.208 7 L C 2.129 178.866 176.870 -0.222 0.000 1.071 7 L CA 1.237 55.987 54.840 -0.150 0.000 0.745 7 L CB -0.743 41.228 42.059 -0.147 0.000 0.892 7 L HN -0.030 nan 8.230 nan 0.000 0.431 8 I N -0.737 119.665 120.570 -0.279 0.000 2.676 8 I HA -0.208 3.938 4.170 -0.040 0.000 0.259 8 I C 2.024 177.842 176.117 -0.497 0.000 1.194 8 I CA 1.286 62.320 61.300 -0.443 0.000 1.473 8 I CB -0.585 37.141 38.000 -0.457 0.000 1.096 8 I HN 0.376 nan 8.210 nan 0.000 0.443 9 N N 0.295 118.881 118.700 -0.190 0.000 2.216 9 N HA -0.058 4.657 4.740 -0.040 0.000 0.183 9 N C 1.839 177.331 175.510 -0.031 0.000 1.017 9 N CA 0.885 53.926 53.050 -0.015 0.000 0.861 9 N CB -0.121 38.397 38.487 0.052 0.000 0.986 9 N HN 0.452 nan 8.380 nan 0.000 0.428 10 A N 0.790 123.568 122.820 -0.070 0.000 2.119 10 A HA 0.019 4.315 4.320 -0.040 0.000 0.217 10 A C 1.975 179.523 177.584 -0.060 0.000 1.153 10 A CA 0.641 52.655 52.037 -0.039 0.000 0.692 10 A CB -0.272 18.713 19.000 -0.023 0.000 0.799 10 A HN 0.181 nan 8.150 nan 0.000 0.458 11 L N -2.183 118.943 121.223 -0.160 0.000 2.209 11 L HA -0.079 4.237 4.340 -0.040 0.000 0.207 11 L C 2.317 179.105 176.870 -0.137 0.000 1.094 11 L CA 0.776 55.508 54.840 -0.180 0.000 0.790 11 L CB -0.519 41.334 42.059 -0.345 0.000 0.932 11 L HN 0.390 nan 8.230 nan 0.000 0.447 12 Y N 0.466 120.734 120.300 -0.052 0.000 2.200 12 Y HA -0.206 4.248 4.550 -0.160 0.000 0.290 12 Y C 2.250 178.108 175.900 -0.069 0.000 1.137 12 Y CA 1.066 59.134 58.100 -0.053 0.000 1.163 12 Y CB -0.651 37.786 38.460 -0.038 0.000 0.988 12 Y HN 0.202 nan 8.280 nan 0.000 0.518 13 D N -0.552 119.905 120.400 0.096 0.000 2.123 13 D HA -0.119 4.497 4.640 -0.040 0.000 0.200 13 D C 1.873 178.140 176.300 -0.054 0.000 0.976 13 D CA 1.491 55.502 54.000 0.018 0.000 0.831 13 D CB 0.019 40.831 40.800 0.021 0.000 0.974 13 D HN 0.455 nan 8.370 nan 0.000 0.469 14 E N 0.069 120.238 120.200 -0.052 0.000 2.230 14 E HA 0.025 4.351 4.350 -0.040 0.000 0.192 14 E C 0.495 176.941 176.600 -0.256 0.000 0.987 14 E CA 0.416 56.759 56.400 -0.094 0.000 0.841 14 E CB -0.007 29.697 29.700 0.007 0.000 0.783 14 E HN 0.259 nan 8.360 nan 0.000 0.481 15 N N 0.978 119.575 118.700 -0.172 0.000 2.714 15 N HA 0.057 4.772 4.740 -0.040 0.000 0.298 15 N C 0.275 175.565 175.510 -0.367 0.000 1.298 15 N CA 0.127 53.048 53.050 -0.215 0.000 1.007 15 N CB 0.789 39.492 38.487 0.361 0.000 1.318 15 N HN 0.057 nan 8.380 nan 0.000 0.516 16 Q N 0.298 119.724 119.800 -0.624 0.000 2.506 16 Q HA 0.106 4.422 4.340 -0.040 0.000 0.239 16 Q C -0.234 175.489 176.000 -0.462 0.000 0.782 16 Q CA 0.786 56.377 55.803 -0.354 0.000 0.972 16 Q CB 0.559 29.206 28.738 -0.151 0.000 1.304 16 Q HN 0.145 nan 8.270 nan 0.000 0.534 17 K N 0.909 120.976 120.400 -0.556 0.000 2.265 17 K HA 0.316 4.612 4.320 -0.040 0.000 0.267 17 K C -0.862 175.494 176.600 -0.408 0.000 0.994 17 K CA -0.339 55.741 56.287 -0.346 0.000 0.860 17 K CB 1.001 33.403 32.500 -0.164 0.000 1.099 17 K HN 0.237 nan 8.250 nan 0.000 0.448 18 Y N -0.505 119.752 120.300 -0.071 0.000 3.221 18 Y HA 0.074 4.589 4.550 -0.058 0.000 0.361 18 Y C -0.429 175.436 175.900 -0.057 0.000 0.952 18 Y CA -0.899 57.130 58.100 -0.118 0.000 0.931 18 Y CB -1.650 36.576 38.460 -0.389 0.000 1.323 18 Y HN 0.600 nan 8.280 nan 0.000 0.478 19 D N 3.388 124.035 120.400 0.411 0.000 6.755 19 D HA -0.034 4.582 4.640 -0.040 0.000 0.179 19 D C 0.633 176.930 176.300 -0.004 0.000 1.247 19 D CA 1.454 55.535 54.000 0.136 0.000 0.816 19 D CB -0.139 40.680 40.800 0.032 0.000 1.460 19 D HN 0.539 nan 8.370 nan 0.000 0.805 20 V N 0.658 120.554 119.914 -0.030 0.000 2.655 20 V HA 0.106 4.202 4.120 -0.040 0.000 0.300 20 V C 1.334 177.360 176.094 -0.112 0.000 1.044 20 V CA 0.029 62.307 62.300 -0.036 0.000 1.095 20 V CB 1.159 32.985 31.823 0.005 0.000 0.952 20 V HN 0.552 nan 8.190 nan 0.000 0.485 21 C N 2.248 121.497 119.300 -0.086 0.000 3.642 21 C HA 0.871 5.307 4.460 -0.040 0.000 0.305 21 C C 0.941 175.880 174.990 -0.085 0.000 1.492 21 C CA 0.003 58.950 59.018 -0.119 0.000 1.809 21 C CB -1.035 26.620 27.740 -0.142 0.000 2.639 21 C HN 1.631 nan 8.230 nan 0.000 0.672 22 G N 0.429 109.202 108.800 -0.045 0.000 2.340 22 G HA2 0.511 4.447 3.960 -0.040 0.000 0.299 22 G HA3 0.511 4.447 3.960 -0.040 0.000 0.299 22 G C -2.034 172.875 174.900 0.015 0.000 1.291 22 G CA -0.607 44.489 45.100 -0.005 0.000 0.841 22 G HN 0.144 nan 8.290 nan 0.000 0.500 23 I N 1.113 121.724 120.570 0.069 0.000 2.406 23 I HA 0.492 4.637 4.170 -0.040 0.000 0.290 23 I C -0.550 175.660 176.117 0.155 0.000 0.999 23 I CA -0.648 60.702 61.300 0.083 0.000 1.124 23 I CB 1.765 39.806 38.000 0.068 0.000 1.289 23 I HN 0.333 nan 8.210 nan 0.000 0.441 24 I N 5.517 126.146 120.570 0.098 0.000 2.530 24 I HA 0.365 4.511 4.170 -0.040 0.000 0.297 24 I C 0.324 176.499 176.117 0.098 0.000 1.011 24 I CA -0.044 61.318 61.300 0.103 0.000 1.107 24 I CB 2.043 40.075 38.000 0.055 0.000 1.285 24 I HN 0.706 nan 8.210 nan 0.000 0.436 25 S N 5.152 120.928 115.700 0.126 0.000 2.758 25 S HA 0.542 4.988 4.470 -0.040 0.000 0.292 25 S C 0.858 175.494 174.600 0.061 0.000 1.131 25 S CA -0.090 58.171 58.200 0.102 0.000 0.997 25 S CB 1.670 64.971 63.200 0.168 0.000 1.111 25 S HN 0.722 nan 8.310 nan 0.000 0.552 26 A N -0.466 122.382 122.820 0.046 0.000 2.209 26 A HA 0.091 4.387 4.320 -0.040 0.000 0.212 26 A C 1.831 179.432 177.584 0.029 0.000 1.158 26 A CA 1.148 53.203 52.037 0.030 0.000 0.742 26 A CB -0.867 18.145 19.000 0.020 0.000 0.790 26 A HN 0.917 nan 8.150 nan 0.000 0.472 27 E N -1.807 118.416 120.200 0.039 0.000 2.318 27 E HA 0.232 4.558 4.350 -0.040 0.000 0.193 27 E C 1.213 177.822 176.600 0.016 0.000 0.998 27 E CA 0.517 56.933 56.400 0.027 0.000 0.859 27 E CB 0.059 29.778 29.700 0.032 0.000 0.812 27 E HN 0.669 nan 8.360 nan 0.000 0.492 28 G N 1.363 110.176 108.800 0.022 0.000 2.179 28 G HA2 -0.237 3.699 3.960 -0.040 0.000 0.220 28 G HA3 -0.237 3.699 3.960 -0.040 0.000 0.220 28 G C 0.072 174.967 174.900 -0.009 0.000 0.990 28 G CA -0.017 45.089 45.100 0.010 0.000 0.646 28 G HN 0.105 nan 8.290 nan 0.000 0.517 29 K N -0.081 120.308 120.400 -0.019 0.000 2.202 29 K HA 0.663 4.959 4.320 -0.040 0.000 0.264 29 K C 0.067 176.595 176.600 -0.119 0.000 1.010 29 K CA -0.056 56.154 56.287 -0.127 0.000 0.940 29 K CB 0.682 33.045 32.500 -0.229 0.000 0.983 29 K HN 0.240 nan 8.250 nan 0.000 0.475 30 I N 3.443 123.884 120.570 -0.214 0.000 2.468 30 I HA 0.176 4.322 4.170 -0.040 0.000 0.284 30 I C -1.238 174.809 176.117 -0.117 0.000 1.038 30 I CA -0.809 60.452 61.300 -0.066 0.000 1.083 30 I CB 0.936 38.944 38.000 0.014 0.000 1.223 30 I HN 0.444 nan 8.210 nan 0.000 0.443 31 Y N 6.809 127.148 120.300 0.065 0.000 2.313 31 Y HA 0.404 4.929 4.550 -0.042 0.000 0.332 31 Y C -2.052 173.882 175.900 0.056 0.000 1.071 31 Y CA -2.600 55.544 58.100 0.074 0.000 1.169 31 Y CB 0.196 38.672 38.460 0.027 0.000 1.192 31 Y HN 0.351 nan 8.280 nan 0.000 0.487 32 P HA 0.008 nan 4.420 nan 0.000 0.272 32 P C 0.390 177.725 177.300 0.059 0.000 1.243 32 P CA 0.133 63.282 63.100 0.082 0.000 0.803 32 P CB 0.935 32.690 31.700 0.091 0.000 0.974 33 L N -1.437 119.785 121.223 -0.001 0.000 2.500 33 L HA 0.308 4.624 4.340 -0.040 0.000 0.219 33 L C 0.988 177.842 176.870 -0.027 0.000 1.057 33 L CA 0.646 55.471 54.840 -0.025 0.000 0.854 33 L CB -0.640 41.383 42.059 -0.061 0.000 1.078 33 L HN 0.688 nan 8.230 nan 0.000 0.480 34 G N 0.471 109.260 108.800 -0.018 0.000 2.778 34 G HA2 -0.237 3.699 3.960 -0.040 0.000 0.686 34 G HA3 -0.237 3.699 3.960 -0.040 0.000 0.686 34 G C 0.458 175.340 174.900 -0.030 0.000 1.309 34 G CA -0.002 45.090 45.100 -0.014 0.000 0.904 34 G HN 0.296 nan 8.290 nan 0.000 0.593 35 S N 0.329 116.022 115.700 -0.012 0.000 2.803 35 S HA 0.158 4.604 4.470 -0.040 0.000 0.226 35 S C 0.692 175.277 174.600 -0.025 0.000 0.962 35 S CA 0.671 58.870 58.200 -0.003 0.000 0.968 35 S CB -0.193 63.050 63.200 0.071 0.000 0.786 35 S HN 1.020 nan 8.310 nan 0.000 0.527 36 D N 1.735 122.111 120.400 -0.040 0.000 2.417 36 D HA 0.015 4.630 4.640 -0.040 0.000 0.250 36 D C 0.673 176.978 176.300 0.008 0.000 1.166 36 D CA -0.039 53.950 54.000 -0.019 0.000 0.881 36 D CB 0.742 41.532 40.800 -0.017 0.000 1.164 36 D HN 0.107 nan 8.370 nan 0.000 0.467 37 T N 1.824 116.442 114.554 0.106 0.000 2.822 37 T HA -0.268 4.058 4.350 -0.040 0.000 0.270 37 T C 1.609 176.373 174.700 0.107 0.000 1.064 37 T CA 1.554 63.781 62.100 0.212 0.000 1.131 37 T CB -0.118 68.936 68.868 0.311 0.000 0.858 37 T HN 0.396 nan 8.240 nan 0.000 0.483 38 K N 1.070 121.501 120.400 0.051 0.000 2.063 38 K HA -0.037 4.259 4.320 -0.040 0.000 0.208 38 K C 1.942 178.527 176.600 -0.025 0.000 1.048 38 K CA 1.214 57.513 56.287 0.019 0.000 0.928 38 K CB -0.559 31.948 32.500 0.011 0.000 0.713 38 K HN 0.262 nan 8.250 nan 0.000 0.442 39 V N 0.281 120.157 119.914 -0.063 0.000 2.992 39 V HA 0.006 4.102 4.120 -0.040 0.000 0.250 39 V C 1.988 177.962 176.094 -0.200 0.000 1.090 39 V CA 0.783 63.014 62.300 -0.115 0.000 1.101 39 V CB -0.144 31.613 31.823 -0.109 0.000 0.743 39 V HN 0.232 nan 8.190 nan 0.000 0.468 40 L N 0.679 121.758 121.223 -0.240 0.000 2.179 40 L HA -0.074 4.242 4.340 -0.040 0.000 0.208 40 L C 2.713 179.334 176.870 -0.415 0.000 1.096 40 L CA 1.571 56.126 54.840 -0.475 0.000 0.779 40 L CB -0.513 41.141 42.059 -0.674 0.000 0.922 40 L HN 0.554 nan 8.230 nan 0.000 0.443 41 S N -1.356 114.297 115.700 -0.078 0.000 2.383 41 S HA -0.161 4.285 4.470 -0.040 0.000 0.227 41 S C 1.914 176.513 174.600 -0.001 0.000 1.026 41 S CA 1.549 59.800 58.200 0.084 0.000 0.981 41 S CB -0.572 62.726 63.200 0.163 0.000 0.818 41 S HN 0.308 nan 8.310 nan 0.000 0.472 42 T N 2.566 117.075 114.554 -0.076 0.000 2.867 42 T HA 0.166 4.491 4.350 -0.040 0.000 0.268 42 T C 1.687 176.287 174.700 -0.167 0.000 1.057 42 T CA 1.290 63.337 62.100 -0.089 0.000 1.136 42 T CB -0.368 68.442 68.868 -0.096 0.000 0.874 42 T HN 0.390 nan 8.240 nan 0.000 0.466 43 I N 0.144 120.541 120.570 -0.290 0.000 2.286 43 I HA -0.091 4.055 4.170 -0.040 0.000 0.245 43 I C 1.960 177.888 176.117 -0.315 0.000 1.104 43 I CA 1.314 62.368 61.300 -0.410 0.000 1.397 43 I CB -0.374 37.329 38.000 -0.495 0.000 1.072 43 I HN 0.184 nan 8.210 nan 0.000 0.417 44 F N 1.688 121.540 119.950 -0.163 0.000 2.171 44 F HA -0.176 4.384 4.527 0.054 0.000 0.300 44 F C 2.482 178.200 175.800 -0.137 0.000 1.090 44 F CA 1.169 58.992 58.000 -0.294 0.000 1.293 44 F CB -0.928 37.669 39.000 -0.672 0.000 1.013 44 F HN 0.155 nan 8.300 nan 0.000 0.486 45 E N -0.006 120.257 120.200 0.104 0.000 2.106 45 E HA -0.173 4.153 4.350 -0.040 0.000 0.192 45 E C 2.372 179.040 176.600 0.114 0.000 0.984 45 E CA 0.799 57.292 56.400 0.154 0.000 0.806 45 E CB -0.394 29.389 29.700 0.138 0.000 0.750 45 E HN 0.329 nan 8.360 nan 0.000 0.458 46 L N 0.153 121.350 121.223 -0.045 0.000 1.989 46 L HA -0.202 4.114 4.340 -0.040 0.000 0.211 46 L C 2.368 179.158 176.870 -0.135 0.000 1.071 46 L CA 1.551 56.289 54.840 -0.170 0.000 0.749 46 L CB -0.416 41.372 42.059 -0.452 0.000 0.890 46 L HN 0.146 nan 8.230 nan 0.000 0.431 47 F N 0.307 120.284 119.950 0.046 0.000 2.102 47 F HA -0.204 4.304 4.527 -0.031 0.000 0.298 47 F C 2.850 178.726 175.800 0.127 0.000 1.105 47 F CA 1.546 59.605 58.000 0.098 0.000 1.239 47 F CB -0.994 38.095 39.000 0.149 0.000 0.991 47 F HN 0.075 nan 8.300 nan 0.000 0.474 48 S N 0.124 116.027 115.700 0.338 0.000 2.365 48 S HA -0.296 4.150 4.470 -0.040 0.000 0.225 48 S C 1.976 176.620 174.600 0.073 0.000 1.039 48 S CA 1.387 59.728 58.200 0.235 0.000 1.033 48 S CB -0.703 62.669 63.200 0.286 0.000 0.887 48 S HN 0.302 nan 8.310 nan 0.000 0.447 49 R N 2.139 122.705 120.500 0.110 0.000 2.248 49 R HA -0.213 4.102 4.340 -0.040 0.000 0.236 49 R C -0.746 175.539 176.300 -0.026 0.000 1.111 49 R CA 2.737 58.875 56.100 0.063 0.000 0.894 49 R CB -1.576 28.844 30.300 0.200 0.000 0.905 49 R HN 0.363 nan 8.270 nan 0.000 0.426 50 P HA -0.175 nan 4.420 nan 0.000 0.216 50 P C 1.471 178.779 177.300 0.012 0.000 1.153 50 P CA 1.801 64.921 63.100 0.034 0.000 0.858 50 P CB -0.227 31.515 31.700 0.070 0.000 0.789 51 I N -1.141 119.444 120.570 0.025 0.000 2.315 51 I HA -0.190 3.956 4.170 -0.040 0.000 0.248 51 I C 2.619 178.705 176.117 -0.052 0.000 1.117 51 I CA 1.083 62.388 61.300 0.008 0.000 1.404 51 I CB -0.500 37.519 38.000 0.032 0.000 1.071 51 I HN -0.169 nan 8.210 nan 0.000 0.419 52 I N 0.916 121.404 120.570 -0.136 0.000 2.226 52 I HA -0.309 3.836 4.170 -0.040 0.000 0.245 52 I C 2.081 178.100 176.117 -0.164 0.000 1.100 52 I CA 1.810 62.972 61.300 -0.231 0.000 1.374 52 I CB -0.426 37.261 38.000 -0.521 0.000 1.057 52 I HN 0.275 nan 8.210 nan 0.000 0.413 53 N N 0.615 119.239 118.700 -0.127 0.000 2.039 53 N HA -0.268 4.448 4.740 -0.040 0.000 0.193 53 N C 1.820 177.324 175.510 -0.010 0.000 1.044 53 N CA 1.446 54.465 53.050 -0.052 0.000 0.847 53 N CB -0.159 38.319 38.487 -0.014 0.000 1.030 53 N HN 0.229 nan 8.380 nan 0.000 0.422 54 K N 1.336 121.736 120.400 0.000 0.000 2.127 54 K HA -0.154 4.142 4.320 -0.040 0.000 0.208 54 K C 1.559 178.185 176.600 0.043 0.000 1.047 54 K CA 1.454 57.754 56.287 0.022 0.000 0.927 54 K CB -0.179 32.336 32.500 0.024 0.000 0.716 54 K HN 0.173 nan 8.250 nan 0.000 0.450 55 I N 0.713 121.306 120.570 0.040 0.000 2.406 55 I HA -0.047 4.098 4.170 -0.040 0.000 0.249 55 I C 2.518 178.727 176.117 0.154 0.000 1.122 55 I CA 1.162 62.519 61.300 0.095 0.000 1.431 55 I CB -1.349 36.676 38.000 0.042 0.000 1.087 55 I HN 0.375 nan 8.210 nan 0.000 0.424 56 A N 0.869 123.728 122.820 0.065 0.000 1.855 56 A HA -0.228 4.068 4.320 -0.040 0.000 0.215 56 A C 2.306 180.008 177.584 0.197 0.000 1.191 56 A CA 1.650 53.747 52.037 0.100 0.000 0.613 56 A CB -0.745 18.268 19.000 0.021 0.000 0.829 56 A HN 0.394 nan 8.150 nan 0.000 0.442 57 E N -0.343 119.921 120.200 0.107 0.000 2.130 57 E HA -0.266 4.060 4.350 -0.040 0.000 0.196 57 E C 2.052 178.702 176.600 0.084 0.000 0.998 57 E CA 1.642 58.087 56.400 0.076 0.000 0.806 57 E CB -0.107 29.617 29.700 0.039 0.000 0.738 57 E HN 0.626 nan 8.360 nan 0.000 0.459 58 K N -0.280 120.186 120.400 0.109 0.000 2.044 58 K HA -0.211 4.085 4.320 -0.040 0.000 0.210 58 K C 1.243 177.799 176.600 -0.073 0.000 1.049 58 K CA 1.861 58.168 56.287 0.032 0.000 0.927 58 K CB -0.106 32.412 32.500 0.030 0.000 0.713 58 K HN 0.259 nan 8.250 nan 0.000 0.443 59 H N -1.616 117.526 119.070 0.120 0.000 2.526 59 H HA 0.226 4.759 4.556 -0.039 0.000 0.274 59 H C 0.618 176.028 175.328 0.137 0.000 0.999 59 H CA 0.626 56.780 56.048 0.176 0.000 1.157 59 H CB 0.935 30.884 29.762 0.312 0.000 1.407 59 H HN 0.548 nan 8.280 nan 0.000 0.568 60 G N -0.221 108.673 108.800 0.157 0.000 2.149 60 G HA2 -0.291 3.644 3.960 -0.040 0.000 0.235 60 G HA3 -0.291 3.644 3.960 -0.040 0.000 0.235 60 G C -0.574 174.268 174.900 -0.096 0.000 1.018 60 G CA -0.342 44.756 45.100 -0.002 0.000 0.728 60 G HN 0.341 nan 8.290 nan 0.000 0.508 61 Y N -0.665 119.622 120.300 -0.022 0.000 2.457 61 Y HA 0.694 5.224 4.550 -0.033 0.000 0.333 61 Y C 1.127 176.933 175.900 -0.155 0.000 1.119 61 Y CA -1.111 56.935 58.100 -0.091 0.000 1.143 61 Y CB 1.167 39.586 38.460 -0.069 0.000 1.230 61 Y HN 0.118 nan 8.280 nan 0.000 0.469 62 I N 2.921 123.401 120.570 -0.150 0.000 2.385 62 I HA 0.306 4.452 4.170 -0.040 0.000 0.294 62 I C -0.817 175.166 176.117 -0.225 0.000 0.988 62 I CA -0.798 60.316 61.300 -0.311 0.000 1.265 62 I CB 1.243 38.813 38.000 -0.717 0.000 1.388 62 I HN 0.188 nan 8.210 nan 0.000 0.480 63 V N 6.088 125.948 119.914 -0.089 0.000 2.459 63 V HA 0.371 4.466 4.120 -0.040 0.000 0.295 63 V C -0.300 175.849 176.094 0.092 0.000 1.029 63 V CA -0.518 61.799 62.300 0.029 0.000 0.874 63 V CB 1.840 33.703 31.823 0.066 0.000 0.985 63 V HN 0.719 nan 8.190 nan 0.000 0.438 64 E N 2.701 123.008 120.200 0.178 0.000 2.266 64 E HA 0.550 4.876 4.350 -0.040 0.000 0.268 64 E C -1.165 175.521 176.600 0.144 0.000 0.879 64 E CA -0.672 55.842 56.400 0.189 0.000 0.762 64 E CB 2.481 32.358 29.700 0.294 0.000 1.199 64 E HN 0.688 nan 8.360 nan 0.000 0.422 65 E N 2.461 122.696 120.200 0.058 0.000 2.227 65 E HA 0.345 4.671 4.350 -0.040 0.000 0.268 65 E C -2.403 174.158 176.600 -0.065 0.000 0.907 65 E CA -2.272 54.081 56.400 -0.077 0.000 0.786 65 E CB 1.524 31.152 29.700 -0.119 0.000 1.191 65 E HN 0.255 nan 8.360 nan 0.000 0.411 66 P HA 0.030 nan 4.420 nan 0.000 0.264 66 P C -0.142 177.100 177.300 -0.096 0.000 1.193 66 P CA 0.136 63.196 63.100 -0.066 0.000 0.763 66 P CB 0.669 32.353 31.700 -0.028 0.000 0.810 67 K N 0.789 121.124 120.400 -0.108 0.000 2.365 67 K HA -0.022 4.274 4.320 -0.040 0.000 0.197 67 K C 0.839 177.350 176.600 -0.148 0.000 1.042 67 K CA 0.503 56.726 56.287 -0.106 0.000 0.987 67 K CB 0.174 32.627 32.500 -0.077 0.000 0.779 67 K HN 0.454 nan 8.250 nan 0.000 0.484 68 Q N 0.043 119.694 119.800 -0.249 0.000 2.245 68 Q HA 0.059 4.375 4.340 -0.040 0.000 0.256 68 Q C 0.335 176.183 176.000 -0.253 0.000 0.942 68 Q CA -0.135 55.446 55.803 -0.369 0.000 0.896 68 Q CB 1.808 29.987 28.738 -0.932 0.000 1.272 68 Q HN -0.126 nan 8.270 nan 0.000 0.442 69 Q N 1.354 121.061 119.800 -0.154 0.000 2.212 69 Q HA 0.081 4.397 4.340 -0.040 0.000 0.199 69 Q C 0.359 176.369 176.000 0.016 0.000 0.950 69 Q CA 1.041 56.807 55.803 -0.063 0.000 0.863 69 Q CB 0.327 29.040 28.738 -0.043 0.000 0.944 69 Q HN 0.600 nan 8.270 nan 0.000 0.465 70 N N 0.554 119.297 118.700 0.072 0.000 2.484 70 N HA -0.024 4.692 4.740 -0.040 0.000 0.245 70 N C -1.025 174.730 175.510 0.408 0.000 1.184 70 N CA 0.143 53.308 53.050 0.191 0.000 0.884 70 N CB 0.024 38.611 38.487 0.168 0.000 1.182 70 N HN 0.347 nan 8.380 nan 0.000 0.493 71 H N -0.400 118.703 119.070 0.054 0.000 2.621 71 H HA 0.129 4.660 4.556 -0.041 0.000 0.360 71 H C -1.285 174.097 175.328 0.091 0.000 1.163 71 H CA -0.740 55.357 56.048 0.081 0.000 1.194 71 H CB 1.888 31.669 29.762 0.032 0.000 1.649 71 H HN 0.123 nan 8.280 nan 0.000 0.532 72 Y N 3.503 123.812 120.300 0.014 0.000 2.387 72 Y HA 0.324 4.848 4.550 -0.043 0.000 0.336 72 Y C -2.805 172.995 175.900 -0.167 0.000 1.067 72 Y CA -2.091 55.943 58.100 -0.110 0.000 1.114 72 Y CB 1.616 39.907 38.460 -0.281 0.000 1.208 72 Y HN 0.436 nan 8.280 nan 0.000 0.458 73 P HA 0.261 nan 4.420 nan 0.000 0.309 73 P C -0.376 176.677 177.300 -0.412 0.000 1.302 73 P CA -0.221 62.256 63.100 -1.039 0.000 0.835 73 P CB 1.678 32.402 31.700 -1.627 0.000 1.324 74 D N -0.884 119.326 120.400 -0.316 0.000 2.116 74 D HA -0.086 4.530 4.640 -0.040 0.000 0.193 74 D C 0.042 175.926 176.300 -0.694 0.000 0.998 74 D CA 1.991 55.738 54.000 -0.421 0.000 0.836 74 D CB -0.236 40.400 40.800 -0.274 0.000 0.951 74 D HN 0.330 nan 8.370 nan 0.000 0.449 75 F N -0.959 118.939 119.950 -0.087 0.000 2.574 75 F HA 0.284 4.787 4.527 -0.040 0.000 0.313 75 F C -0.093 175.681 175.800 -0.044 0.000 1.130 75 F CA -0.807 57.169 58.000 -0.040 0.000 0.936 75 F CB 2.144 41.130 39.000 -0.024 0.000 1.219 75 F HN -0.511 nan 8.300 nan 0.000 0.445 76 T N 4.576 119.256 114.554 0.211 0.000 2.758 76 T HA 0.636 4.962 4.350 -0.040 0.000 0.285 76 T C -0.739 174.077 174.700 0.193 0.000 0.981 76 T CA -0.389 61.852 62.100 0.235 0.000 0.965 76 T CB 0.730 69.824 68.868 0.377 0.000 0.927 76 T HN 0.200 nan 8.240 nan 0.000 0.448 77 L N 4.834 126.114 121.223 0.095 0.000 2.329 77 L HA 0.691 5.007 4.340 -0.040 0.000 0.279 77 L C -0.753 176.252 176.870 0.224 0.000 1.014 77 L CA -0.666 54.209 54.840 0.058 0.000 0.814 77 L CB 0.962 42.919 42.059 -0.170 0.000 1.257 77 L HN 0.738 nan 8.230 nan 0.000 0.424 78 Y N 0.379 120.802 120.300 0.205 0.000 2.592 78 Y HA 0.646 5.171 4.550 -0.041 0.000 0.334 78 Y C -1.132 174.749 175.900 -0.031 0.000 1.136 78 Y CA -1.562 56.596 58.100 0.096 0.000 1.042 78 Y CB 1.277 39.656 38.460 -0.134 0.000 1.325 78 Y HN 0.429 nan 8.280 nan 0.000 0.457 79 K N 4.250 124.594 120.400 -0.095 0.000 2.263 79 K HA 0.496 4.792 4.320 -0.040 0.000 0.272 79 K C -2.251 174.326 176.600 -0.038 0.000 1.033 79 K CA -2.481 53.615 56.287 -0.318 0.000 0.884 79 K CB 1.385 33.581 32.500 -0.506 0.000 1.107 79 K HN 0.412 nan 8.250 nan 0.000 0.460 80 P HA -0.241 nan 4.420 nan 0.000 0.217 80 P C 0.944 178.240 177.300 -0.008 0.000 1.148 80 P CA 1.177 64.311 63.100 0.056 0.000 0.828 80 P CB 0.152 31.860 31.700 0.014 0.000 0.783 81 S N -0.687 114.980 115.700 -0.054 0.000 2.440 81 S HA -0.178 4.268 4.470 -0.040 0.000 0.238 81 S C 0.685 175.253 174.600 -0.053 0.000 1.010 81 S CA 0.986 59.152 58.200 -0.057 0.000 0.972 81 S CB -0.891 62.265 63.200 -0.073 0.000 0.774 81 S HN 0.278 nan 8.310 nan 0.000 0.501 82 E N 0.529 120.695 120.200 -0.057 0.000 3.428 82 E HA 0.192 4.517 4.350 -0.040 0.000 0.286 82 E C -2.613 173.937 176.600 -0.083 0.000 1.204 82 E CA -1.500 54.861 56.400 -0.064 0.000 1.015 82 E CB 1.380 31.043 29.700 -0.061 0.000 1.370 82 E HN 0.279 nan 8.360 nan 0.000 0.391 83 P HA -0.167 nan 4.420 nan 0.000 0.224 83 P C 0.563 177.660 177.300 -0.338 0.000 1.142 83 P CA 1.017 63.984 63.100 -0.222 0.000 0.778 83 P CB 0.203 31.769 31.700 -0.224 0.000 0.764 84 N N -0.774 117.788 118.700 -0.229 0.000 2.230 84 N HA 0.052 4.768 4.740 -0.040 0.000 0.202 84 N C 0.131 175.508 175.510 -0.221 0.000 1.119 84 N CA 0.274 53.179 53.050 -0.242 0.000 0.851 84 N CB 0.285 38.673 38.487 -0.166 0.000 0.990 84 N HN 0.238 nan 8.380 nan 0.000 0.497 85 K N 1.479 121.765 120.400 -0.191 0.000 2.419 85 K HA 0.258 4.554 4.320 -0.040 0.000 0.244 85 K C -0.437 176.053 176.600 -0.182 0.000 1.045 85 K CA -0.257 55.940 56.287 -0.149 0.000 1.004 85 K CB 0.988 33.447 32.500 -0.069 0.000 1.376 85 K HN -0.001 nan 8.250 nan 0.000 0.460 86 K N 2.341 122.545 120.400 -0.326 0.000 2.166 86 K HA 0.550 4.845 4.320 -0.040 0.000 0.245 86 K C -0.190 176.259 176.600 -0.252 0.000 0.967 86 K CA -0.799 55.277 56.287 -0.352 0.000 0.863 86 K CB 1.702 33.797 32.500 -0.675 0.000 1.107 86 K HN 0.230 nan 8.250 nan 0.000 0.436 87 I N 1.211 121.657 120.570 -0.207 0.000 2.433 87 I HA 0.353 4.499 4.170 -0.040 0.000 0.292 87 I C -0.633 175.352 176.117 -0.220 0.000 1.001 87 I CA -0.925 60.150 61.300 -0.375 0.000 1.119 87 I CB 1.985 39.554 38.000 -0.718 0.000 1.289 87 I HN 0.669 nan 8.210 nan 0.000 0.438 88 A N 7.835 130.450 122.820 -0.342 0.000 2.288 88 A HA 0.857 5.153 4.320 -0.040 0.000 0.320 88 A C -0.636 176.808 177.584 -0.234 0.000 1.217 88 A CA -0.406 51.413 52.037 -0.364 0.000 0.840 88 A CB 0.507 19.041 19.000 -0.776 0.000 1.179 88 A HN 0.684 nan 8.150 nan 0.000 0.504 89 I N 2.240 122.757 120.570 -0.090 0.000 2.447 89 I HA 0.345 4.490 4.170 -0.040 0.000 0.287 89 I C -1.192 175.004 176.117 0.133 0.000 1.023 89 I CA -0.538 60.822 61.300 0.100 0.000 1.083 89 I CB 2.215 40.314 38.000 0.166 0.000 1.245 89 I HN 0.488 nan 8.210 nan 0.000 0.434 90 D N 6.107 126.598 120.400 0.152 0.000 2.350 90 D HA 0.579 5.195 4.640 -0.040 0.000 0.245 90 D C -0.567 175.835 176.300 0.170 0.000 1.036 90 D CA -0.222 53.872 54.000 0.157 0.000 0.848 90 D CB 2.616 43.547 40.800 0.218 0.000 1.307 90 D HN 0.268 nan 8.370 nan 0.000 0.469 91 I N 2.609 123.294 120.570 0.191 0.000 2.321 91 I HA 0.271 4.417 4.170 -0.040 0.000 0.291 91 I C 0.151 176.379 176.117 0.185 0.000 0.998 91 I CA -0.652 60.772 61.300 0.206 0.000 1.227 91 I CB 0.781 38.964 38.000 0.305 0.000 1.368 91 I HN -0.118 nan 8.210 nan 0.000 0.466 92 K N 4.422 124.901 120.400 0.131 0.000 2.318 92 K HA 0.701 4.997 4.320 -0.040 0.000 0.249 92 K C -0.733 176.065 176.600 0.330 0.000 0.942 92 K CA -0.690 55.705 56.287 0.180 0.000 0.808 92 K CB 2.554 35.055 32.500 0.002 0.000 1.189 92 K HN 0.463 nan 8.250 nan 0.000 0.428 93 T N 0.210 115.036 114.554 0.452 0.000 2.933 93 T HA 0.507 4.833 4.350 -0.040 0.000 0.305 93 T C -0.775 174.124 174.700 0.332 0.000 1.092 93 T CA -0.501 61.885 62.100 0.476 0.000 1.008 93 T CB 2.241 71.392 68.868 0.472 0.000 1.102 93 T HN 0.593 nan 8.240 nan 0.000 0.469 94 T N 1.210 115.831 114.554 0.111 0.000 2.762 94 T HA 0.745 5.071 4.350 -0.040 0.000 0.301 94 T C -1.923 172.514 174.700 -0.437 0.000 1.299 94 T CA -0.665 61.274 62.100 -0.268 0.000 1.005 94 T CB 1.059 69.405 68.868 -0.870 0.000 1.377 94 T HN 0.593 nan 8.240 nan 0.000 0.504 95 Y N -0.930 119.002 120.300 -0.613 0.000 2.662 95 Y HA 0.868 5.393 4.550 -0.043 0.000 0.335 95 Y C -0.340 175.282 175.900 -0.463 0.000 1.066 95 Y CA -1.015 56.506 58.100 -0.964 0.000 1.116 95 Y CB 1.591 39.394 38.460 -1.095 0.000 1.308 95 Y HN 0.609 nan 8.280 nan 0.000 0.502 96 T N 0.752 115.213 114.554 -0.156 0.000 2.916 96 T HA 0.325 4.651 4.350 -0.040 0.000 0.298 96 T C -0.322 174.448 174.700 0.115 0.000 1.031 96 T CA -0.685 61.375 62.100 -0.068 0.000 0.993 96 T CB 0.835 69.646 68.868 -0.095 0.000 1.045 96 T HN 0.777 nan 8.240 nan 0.000 0.454 97 N N 2.486 121.263 118.700 0.127 0.000 2.405 97 N HA 0.156 4.872 4.740 -0.040 0.000 0.175 97 N C 0.012 175.571 175.510 0.082 0.000 1.051 97 N CA 0.506 53.634 53.050 0.130 0.000 0.899 97 N CB 0.372 38.941 38.487 0.137 0.000 1.000 97 N HN 0.476 nan 8.380 nan 0.000 0.451 98 K N 1.148 121.582 120.400 0.057 0.000 2.507 98 K HA 0.143 4.439 4.320 -0.040 0.000 0.251 98 K C -1.139 175.485 176.600 0.039 0.000 0.943 98 K CA -0.521 55.795 56.287 0.048 0.000 0.794 98 K CB 2.023 34.550 32.500 0.045 0.000 1.188 98 K HN -0.223 nan 8.250 nan 0.000 0.428 99 E N 2.619 122.843 120.200 0.040 0.000 2.568 99 E HA -0.114 4.212 4.350 -0.040 0.000 0.262 99 E C -0.561 176.066 176.600 0.045 0.000 0.961 99 E CA 1.326 57.745 56.400 0.032 0.000 0.945 99 E CB -0.018 29.700 29.700 0.030 0.000 0.924 99 E HN 0.641 nan 8.360 nan 0.000 0.467 100 N N 2.484 121.220 118.700 0.059 0.000 2.699 100 N HA -0.242 4.474 4.740 -0.040 0.000 0.257 100 N C -1.123 174.485 175.510 0.163 0.000 1.077 100 N CA 0.714 53.837 53.050 0.122 0.000 0.702 100 N CB -0.408 38.127 38.487 0.081 0.000 0.886 100 N HN 0.502 nan 8.380 nan 0.000 0.549 101 E N 0.794 121.057 120.200 0.104 0.000 2.390 101 E HA 0.341 4.667 4.350 -0.040 0.000 0.277 101 E C -1.113 175.342 176.600 -0.241 0.000 0.939 101 E CA -0.683 55.709 56.400 -0.014 0.000 0.769 101 E CB 1.109 30.807 29.700 -0.004 0.000 1.251 101 E HN 0.090 nan 8.360 nan 0.000 0.450 102 K N 2.860 122.954 120.400 -0.511 0.000 2.436 102 K HA 0.276 4.572 4.320 -0.040 0.000 0.275 102 K C 0.415 176.837 176.600 -0.296 0.000 0.999 102 K CA 0.276 56.183 56.287 -0.633 0.000 0.980 102 K CB 0.080 32.003 32.500 -0.961 0.000 0.919 102 K HN 0.531 nan 8.250 nan 0.000 0.484 103 I N -1.405 119.068 120.570 -0.162 0.000 3.294 103 I HA 0.593 4.739 4.170 -0.040 0.000 0.311 103 I C -0.829 175.386 176.117 0.165 0.000 1.111 103 I CA -1.117 60.144 61.300 -0.064 0.000 0.976 103 I CB 2.223 40.109 38.000 -0.190 0.000 1.260 103 I HN 0.574 nan 8.210 nan 0.000 0.474 104 K N 0.791 121.137 120.400 -0.090 0.000 2.597 104 K HA 0.545 4.841 4.320 -0.040 0.000 0.282 104 K C -2.424 174.017 176.600 -0.265 0.000 0.975 104 K CA -0.558 55.765 56.287 0.060 0.000 0.867 104 K CB 2.213 34.800 32.500 0.145 0.000 1.465 104 K HN 0.679 nan 8.250 nan 0.000 0.417 105 F N -0.375 119.646 119.950 0.117 0.000 2.675 105 F HA 0.481 4.971 4.527 -0.062 0.000 0.324 105 F C -0.227 175.629 175.800 0.093 0.000 1.106 105 F CA -0.758 57.289 58.000 0.078 0.000 0.970 105 F CB 2.624 41.678 39.000 0.090 0.000 1.385 105 F HN 0.443 nan 8.300 nan 0.000 0.489 106 T N 1.996 116.736 114.554 0.310 0.000 2.855 106 T HA 0.599 4.925 4.350 -0.040 0.000 0.281 106 T C -0.247 174.564 174.700 0.185 0.000 1.007 106 T CA -0.524 61.690 62.100 0.190 0.000 1.009 106 T CB 0.852 69.805 68.868 0.141 0.000 0.983 106 T HN 0.411 nan 8.240 nan 0.000 0.455 107 L N 2.499 123.792 121.223 0.116 0.000 3.096 107 L HA 0.561 4.877 4.340 -0.040 0.000 0.272 107 L C 0.982 177.893 176.870 0.067 0.000 1.311 107 L CA -0.767 54.139 54.840 0.109 0.000 0.943 107 L CB -0.332 41.795 42.059 0.114 0.000 1.348 107 L HN 0.948 nan 8.230 nan 0.000 0.562 108 G N -0.148 108.686 108.800 0.056 0.000 2.795 108 G HA2 -0.018 3.917 3.960 -0.040 0.000 0.664 108 G HA3 -0.018 3.917 3.960 -0.040 0.000 0.664 108 G C -0.094 174.747 174.900 -0.099 0.000 1.381 108 G CA -0.551 44.562 45.100 0.022 0.000 0.853 108 G HN 0.518 nan 8.290 nan 0.000 0.545 109 G N -1.412 107.282 108.800 -0.176 0.000 2.425 109 G HA2 0.668 4.604 3.960 -0.040 0.000 0.302 109 G HA3 0.668 4.604 3.960 -0.040 0.000 0.302 109 G C 0.487 175.117 174.900 -0.450 0.000 1.159 109 G CA 0.378 45.268 45.100 -0.349 0.000 0.865 109 G HN 1.583 nan 8.290 nan 0.000 0.515 110 Y N -1.450 118.607 120.300 -0.404 0.000 2.457 110 Y HA 0.191 4.716 4.550 -0.042 0.000 0.263 110 Y C 2.036 177.740 175.900 -0.327 0.000 1.164 110 Y CA 0.411 58.273 58.100 -0.397 0.000 1.274 110 Y CB -0.242 38.070 38.460 -0.247 0.000 1.097 110 Y HN 0.425 nan 8.280 nan 0.000 0.523 111 T N -3.279 110.973 114.554 -0.505 0.000 3.044 111 T HA 0.144 4.470 4.350 -0.040 0.000 0.250 111 T C 1.202 175.691 174.700 -0.351 0.000 1.081 111 T CA 0.474 62.364 62.100 -0.349 0.000 1.040 111 T CB -0.321 68.338 68.868 -0.348 0.000 0.962 111 T HN 0.375 nan 8.240 nan 0.000 0.506 112 S N 2.464 117.852 115.700 -0.521 0.000 2.970 112 S HA 0.248 4.694 4.470 -0.040 0.000 0.165 112 S C 1.503 175.827 174.600 -0.461 0.000 0.813 112 S CA 0.188 58.131 58.200 -0.428 0.000 1.195 112 S CB -1.124 61.908 63.200 -0.281 0.000 0.633 112 S HN 0.396 nan 8.310 nan 0.000 0.543 113 F N 1.651 121.500 119.950 -0.168 0.000 2.120 113 F HA 0.009 4.511 4.527 -0.041 0.000 0.300 113 F C 2.239 177.783 175.800 -0.426 0.000 1.095 113 F CA 0.790 58.682 58.000 -0.179 0.000 1.249 113 F CB -1.176 37.801 39.000 -0.038 0.000 0.995 113 F HN 0.185 nan 8.300 nan 0.000 0.480 114 I N 0.098 120.131 120.570 -0.895 0.000 2.335 114 I HA -0.269 3.877 4.170 -0.040 0.000 0.251 114 I C 2.578 178.394 176.117 -0.501 0.000 1.129 114 I CA 1.483 62.283 61.300 -0.833 0.000 1.402 114 I CB -0.272 37.307 38.000 -0.702 0.000 1.069 114 I HN 0.240 nan 8.210 nan 0.000 0.424 115 R N 0.300 120.576 120.500 -0.374 0.000 2.175 115 R HA 0.008 4.323 4.340 -0.040 0.000 0.202 115 R C 0.908 177.133 176.300 -0.126 0.000 1.018 115 R CA 1.063 57.042 56.100 -0.202 0.000 1.029 115 R CB -0.004 30.208 30.300 -0.146 0.000 0.959 115 R HN 0.435 nan 8.270 nan 0.000 0.480 116 N N -0.742 117.890 118.700 -0.113 0.000 2.351 116 N HA 0.076 4.792 4.740 -0.040 0.000 0.254 116 N C -0.182 175.347 175.510 0.031 0.000 1.241 116 N CA -0.252 52.779 53.050 -0.031 0.000 0.883 116 N CB 0.330 38.804 38.487 -0.022 0.000 1.202 116 N HN -0.096 nan 8.380 nan 0.000 0.512 117 N N -1.006 117.722 118.700 0.046 0.000 2.844 117 N HA -0.270 4.446 4.740 -0.040 0.000 0.230 117 N C 0.070 175.722 175.510 0.237 0.000 0.821 117 N CA 2.692 55.852 53.050 0.183 0.000 1.228 117 N CB -1.227 37.372 38.487 0.187 0.000 0.992 117 N HN 0.722 nan 8.380 nan 0.000 0.622 118 T N -4.176 110.475 114.554 0.161 0.000 3.393 118 T HA 0.272 4.598 4.350 -0.040 0.000 0.298 118 T C -0.233 174.539 174.700 0.121 0.000 1.004 118 T CA -0.547 61.648 62.100 0.159 0.000 0.956 118 T CB 0.397 69.338 68.868 0.122 0.000 1.182 118 T HN 0.183 nan 8.240 nan 0.000 0.497 119 K N 1.694 122.169 120.400 0.126 0.000 2.265 119 K HA 0.398 4.694 4.320 -0.040 0.000 0.267 119 K C -0.138 176.512 176.600 0.083 0.000 0.994 119 K CA -0.419 55.906 56.287 0.064 0.000 0.860 119 K CB 0.281 32.786 32.500 0.008 0.000 1.099 119 K HN 0.400 nan 8.250 nan 0.000 0.448 120 N N 1.763 120.400 118.700 -0.106 0.000 2.741 120 N HA -0.251 4.465 4.740 -0.040 0.000 0.250 120 N C -0.716 174.579 175.510 -0.358 0.000 1.115 120 N CA 0.447 53.243 53.050 -0.424 0.000 0.724 120 N CB -0.934 37.494 38.487 -0.099 0.000 1.090 120 N HN 0.484 nan 8.380 nan 0.000 0.558 121 I N -0.599 119.875 120.570 -0.159 0.000 2.569 121 I HA 0.245 4.391 4.170 -0.040 0.000 0.296 121 I C 1.421 177.559 176.117 0.036 0.000 1.028 121 I CA -0.832 60.447 61.300 -0.035 0.000 1.082 121 I CB 1.602 39.612 38.000 0.017 0.000 1.264 121 I HN -0.207 nan 8.210 nan 0.000 0.429 122 V N 6.345 126.313 119.914 0.090 0.000 2.392 122 V HA -0.179 3.917 4.120 -0.040 0.000 0.249 122 V C -0.143 175.897 176.094 -0.089 0.000 1.059 122 V CA 1.614 63.940 62.300 0.043 0.000 1.051 122 V CB -0.812 31.036 31.823 0.041 0.000 0.658 122 V HN 0.615 nan 8.190 nan 0.000 0.455 123 Y N -2.367 118.061 120.300 0.214 0.000 2.588 123 Y HA 0.491 5.016 4.550 -0.042 0.000 0.343 123 Y C -2.507 173.533 175.900 0.233 0.000 1.065 123 Y CA -3.032 55.149 58.100 0.134 0.000 1.038 123 Y CB 1.314 39.747 38.460 -0.045 0.000 1.297 123 Y HN -0.126 nan 8.280 nan 0.000 0.467 124 P HA -0.082 nan 4.420 nan 0.000 0.261 124 P C 0.664 178.216 177.300 0.420 0.000 1.173 124 P CA 0.561 63.846 63.100 0.308 0.000 0.760 124 P CB 0.259 32.080 31.700 0.201 0.000 0.783 125 F N 4.232 124.376 119.950 0.322 0.000 2.147 125 F HA -0.287 4.215 4.527 -0.041 0.000 0.301 125 F C 1.945 177.967 175.800 0.370 0.000 1.084 125 F CA 2.389 60.623 58.000 0.390 0.000 1.268 125 F CB -0.309 38.881 39.000 0.318 0.000 1.009 125 F HN 0.391 nan 8.300 nan 0.000 0.486 126 D N -0.298 120.318 120.400 0.359 0.000 2.351 126 D HA -0.224 4.391 4.640 -0.040 0.000 0.216 126 D C 1.528 177.866 176.300 0.064 0.000 0.968 126 D CA 1.096 55.213 54.000 0.196 0.000 0.899 126 D CB -0.657 40.247 40.800 0.173 0.000 0.907 126 D HN 0.493 nan 8.370 nan 0.000 0.514 127 Q N -1.092 118.715 119.800 0.012 0.000 2.398 127 Q HA 0.038 4.354 4.340 -0.040 0.000 0.204 127 Q C -0.195 175.595 176.000 -0.350 0.000 0.932 127 Q CA 0.164 55.845 55.803 -0.203 0.000 0.916 127 Q CB 0.195 28.739 28.738 -0.323 0.000 1.024 127 Q HN 0.367 nan 8.270 nan 0.000 0.504 128 Y N 0.530 120.707 120.300 -0.205 0.000 2.316 128 Y HA 0.106 4.632 4.550 -0.041 0.000 0.331 128 Y C 1.165 176.925 175.900 -0.232 0.000 1.083 128 Y CA -0.508 57.406 58.100 -0.311 0.000 1.206 128 Y CB 0.607 38.734 38.460 -0.556 0.000 1.195 128 Y HN 0.068 nan 8.280 nan 0.000 0.497 129 I N -0.206 120.320 120.570 -0.074 0.000 3.956 129 I HA 0.677 4.823 4.170 -0.040 0.000 0.333 129 I C 0.291 176.419 176.117 0.017 0.000 1.302 129 I CA -0.003 61.289 61.300 -0.015 0.000 1.122 129 I CB 0.302 38.290 38.000 -0.021 0.000 1.013 129 I HN 0.432 nan 8.210 nan 0.000 0.405 130 A N 0.844 123.602 122.820 -0.104 0.000 2.582 130 A HA 0.587 4.883 4.320 -0.040 0.000 0.297 130 A C -1.440 175.942 177.584 -0.336 0.000 1.059 130 A CA -0.433 51.559 52.037 -0.074 0.000 0.705 130 A CB 0.732 19.603 19.000 -0.215 0.000 1.279 130 A HN 0.372 nan 8.150 nan 0.000 0.404 131 H N 1.519 120.613 119.070 0.040 0.000 2.860 131 H HA 0.339 4.870 4.556 -0.043 0.000 0.312 131 H C -1.310 174.192 175.328 0.291 0.000 0.995 131 H CA -0.313 55.791 56.048 0.093 0.000 1.311 131 H CB 0.895 30.778 29.762 0.202 0.000 1.478 131 H HN 0.667 nan 8.280 nan 0.000 0.508 132 W N 2.826 124.194 121.300 0.113 0.000 2.436 132 W HA 0.397 5.040 4.660 -0.028 0.000 0.347 132 W C -0.056 176.492 176.519 0.048 0.000 1.136 132 W CA -0.805 56.571 57.345 0.052 0.000 1.286 132 W CB 0.909 30.360 29.460 -0.015 0.000 1.253 132 W HN 0.346 nan 8.180 nan 0.000 0.617 133 I N 3.567 124.269 120.570 0.220 0.000 2.468 133 I HA 0.275 4.420 4.170 -0.040 0.000 0.285 133 I C -0.407 175.647 176.117 -0.106 0.000 1.039 133 I CA -1.342 59.999 61.300 0.069 0.000 1.074 133 I CB 1.044 39.066 38.000 0.037 0.000 1.228 133 I HN 0.187 nan 8.210 nan 0.000 0.436 134 I N 5.428 125.899 120.570 -0.165 0.000 2.312 134 I HA 0.391 4.537 4.170 -0.040 0.000 0.291 134 I C 0.783 176.522 176.117 -0.630 0.000 1.031 134 I CA -0.168 60.907 61.300 -0.376 0.000 1.293 134 I CB 1.463 39.341 38.000 -0.205 0.000 1.403 134 I HN 0.633 nan 8.210 nan 0.000 0.484 135 G N 5.819 113.872 108.800 -1.244 0.000 2.415 135 G HA2 0.578 4.514 3.960 -0.040 0.000 0.327 135 G HA3 0.578 4.514 3.960 -0.040 0.000 0.327 135 G C -1.523 172.742 174.900 -1.058 0.000 1.182 135 G CA -0.249 43.969 45.100 -1.469 0.000 0.924 135 G HN 0.379 nan 8.290 nan 0.000 0.470 136 Y N 0.998 121.107 120.300 -0.319 0.000 2.350 136 Y HA 0.475 5.091 4.550 0.110 0.000 0.338 136 Y C -0.098 175.780 175.900 -0.037 0.000 0.961 136 Y CA -0.698 57.250 58.100 -0.254 0.000 1.100 136 Y CB 2.760 40.935 38.460 -0.475 0.000 1.179 136 Y HN 0.361 nan 8.280 nan 0.000 0.454 137 V N 4.974 124.935 119.914 0.080 0.000 2.376 137 V HA 0.340 4.436 4.120 -0.040 0.000 0.287 137 V C -0.951 175.133 176.094 -0.017 0.000 1.015 137 V CA -1.141 61.154 62.300 -0.007 0.000 0.834 137 V CB 0.215 32.049 31.823 0.018 0.000 1.001 137 V HN 0.617 nan 8.190 nan 0.000 0.428 138 Y N 1.372 121.670 120.300 -0.003 0.000 2.420 138 Y HA 0.789 5.305 4.550 -0.057 0.000 0.334 138 Y C 0.254 176.207 175.900 0.088 0.000 1.094 138 Y CA -1.122 56.962 58.100 -0.027 0.000 1.126 138 Y CB 1.245 39.571 38.460 -0.223 0.000 1.217 138 Y HN 0.434 nan 8.280 nan 0.000 0.462 139 T N 4.815 119.557 114.554 0.313 0.000 2.794 139 T HA 0.253 4.579 4.350 -0.040 0.000 0.304 139 T C 0.062 174.979 174.700 0.363 0.000 0.973 139 T CA -0.608 61.638 62.100 0.242 0.000 0.972 139 T CB -0.217 68.758 68.868 0.177 0.000 0.952 139 T HN 0.653 nan 8.240 nan 0.000 0.509 140 R N 2.639 123.324 120.500 0.308 0.000 2.638 140 R HA 0.263 4.579 4.340 -0.040 0.000 0.268 140 R C -0.715 175.702 176.300 0.195 0.000 1.006 140 R CA 0.217 56.496 56.100 0.298 0.000 1.088 140 R CB 0.247 30.648 30.300 0.167 0.000 0.950 140 R HN 0.373 nan 8.270 nan 0.000 0.419 141 V N 3.082 123.095 119.914 0.165 0.000 2.962 141 V HA 0.439 4.535 4.120 -0.040 0.000 0.313 141 V C -0.312 175.821 176.094 0.064 0.000 1.099 141 V CA -0.704 61.658 62.300 0.103 0.000 0.971 141 V CB 1.783 33.665 31.823 0.097 0.000 1.028 141 V HN 1.118 nan 8.190 nan 0.000 0.430 142 A N 1.829 124.675 122.820 0.045 0.000 2.627 142 A HA 0.057 4.352 4.320 -0.040 0.000 0.227 142 A C 1.033 178.630 177.584 0.022 0.000 1.068 142 A CA 1.279 53.334 52.037 0.029 0.000 0.825 142 A CB -0.128 18.887 19.000 0.025 0.000 0.938 142 A HN 1.526 nan 8.150 nan 0.000 0.488 143 T N 0.181 114.743 114.554 0.014 0.000 3.269 143 T HA 0.295 4.620 4.350 -0.040 0.000 0.269 143 T C 1.249 175.957 174.700 0.012 0.000 0.993 143 T CA -0.019 62.087 62.100 0.009 0.000 0.909 143 T CB -0.192 68.675 68.868 -0.002 0.000 1.115 143 T HN 0.750 nan 8.240 nan 0.000 0.543 144 R N 2.636 123.146 120.500 0.016 0.000 2.795 144 R HA -0.184 4.132 4.340 -0.040 0.000 0.190 144 R C 0.836 177.147 176.300 0.018 0.000 0.723 144 R CA 1.977 58.088 56.100 0.019 0.000 0.596 144 R CB -0.484 29.830 30.300 0.023 0.000 0.655 144 R HN 0.716 nan 8.270 nan 0.000 0.383 145 K N -1.331 119.083 120.400 0.023 0.000 2.395 145 K HA 0.276 4.571 4.320 -0.040 0.000 0.245 145 K C -0.350 176.266 176.600 0.027 0.000 1.017 145 K CA -0.392 55.908 56.287 0.022 0.000 0.852 145 K CB 1.510 34.023 32.500 0.021 0.000 1.311 145 K HN 0.149 nan 8.250 nan 0.000 0.452 146 S N 1.035 116.750 115.700 0.025 0.000 3.593 146 S HA -0.056 4.390 4.470 -0.040 0.000 0.224 146 S C 0.349 174.976 174.600 0.046 0.000 1.333 146 S CA 0.078 58.297 58.200 0.031 0.000 1.164 146 S CB -1.409 61.805 63.200 0.023 0.000 1.281 146 S HN 0.559 nan 8.310 nan 0.000 0.457 147 S N 2.348 118.081 115.700 0.056 0.000 3.664 147 S HA 0.026 4.472 4.470 -0.040 0.000 0.179 147 S C 0.906 175.575 174.600 0.115 0.000 0.981 147 S CA -0.140 58.108 58.200 0.080 0.000 1.049 147 S CB -0.883 62.380 63.200 0.105 0.000 1.478 147 S HN 0.719 nan 8.310 nan 0.000 0.459 148 L N 1.449 122.730 121.223 0.096 0.000 2.713 148 L HA 0.150 4.466 4.340 -0.040 0.000 0.245 148 L C 1.430 178.357 176.870 0.096 0.000 1.169 148 L CA 0.001 54.928 54.840 0.145 0.000 0.962 148 L CB -0.305 41.852 42.059 0.163 0.000 1.161 148 L HN 0.460 nan 8.230 nan 0.000 0.427 149 K N 1.208 121.610 120.400 0.003 0.000 2.559 149 K HA -0.041 4.254 4.320 -0.040 0.000 0.279 149 K C 0.120 176.516 176.600 -0.339 0.000 0.967 149 K CA 0.269 56.440 56.287 -0.193 0.000 1.000 149 K CB 0.552 32.864 32.500 -0.313 0.000 0.890 149 K HN 0.110 nan 8.250 nan 0.000 0.501 150 T N 1.240 115.550 114.554 -0.407 0.000 2.845 150 T HA 0.350 4.676 4.350 -0.040 0.000 0.288 150 T C -0.524 173.872 174.700 -0.507 0.000 0.980 150 T CA -0.595 61.232 62.100 -0.455 0.000 1.071 150 T CB 0.451 69.006 68.868 -0.520 0.000 0.941 150 T HN 0.352 nan 8.240 nan 0.000 0.487 151 Y N 1.782 121.959 120.300 -0.205 0.000 2.509 151 Y HA 0.529 5.056 4.550 -0.038 0.000 0.341 151 Y C 0.567 176.392 175.900 -0.126 0.000 1.038 151 Y CA -1.106 56.915 58.100 -0.131 0.000 1.089 151 Y CB 1.724 40.125 38.460 -0.098 0.000 1.241 151 Y HN 0.906 nan 8.280 nan 0.000 0.468 152 N N 0.028 118.774 118.700 0.076 0.000 2.483 152 N HA 0.220 4.936 4.740 -0.040 0.000 0.285 152 N C 0.273 175.803 175.510 0.033 0.000 1.210 152 N CA -0.688 52.376 53.050 0.022 0.000 0.931 152 N CB 0.735 39.219 38.487 -0.005 0.000 1.220 152 N HN 0.703 nan 8.380 nan 0.000 0.542 153 I N -0.226 120.352 120.570 0.014 0.000 2.399 153 I HA -0.216 3.930 4.170 -0.040 0.000 0.254 153 I C 0.681 176.803 176.117 0.009 0.000 1.146 153 I CA 1.295 62.601 61.300 0.010 0.000 1.412 153 I CB -0.336 37.668 38.000 0.007 0.000 1.076 153 I HN 0.492 nan 8.210 nan 0.000 0.432 154 N N 0.662 119.370 118.700 0.013 0.000 2.461 154 N HA -0.029 4.686 4.740 -0.040 0.000 0.188 154 N C 0.657 176.178 175.510 0.018 0.000 1.134 154 N CA 0.569 53.625 53.050 0.011 0.000 0.878 154 N CB 0.057 38.549 38.487 0.009 0.000 0.972 154 N HN 0.583 nan 8.380 nan 0.000 0.456 155 E N -0.033 120.186 120.200 0.032 0.000 2.603 155 E HA 0.190 4.515 4.350 -0.040 0.000 0.211 155 E C 1.340 177.924 176.600 -0.026 0.000 0.995 155 E CA -0.179 56.246 56.400 0.042 0.000 0.990 155 E CB 0.382 30.173 29.700 0.153 0.000 1.036 155 E HN 0.177 nan 8.360 nan 0.000 0.475 156 L N 0.928 122.126 121.223 -0.041 0.000 2.010 156 L HA -0.284 4.031 4.340 -0.040 0.000 0.219 156 L C 1.792 178.591 176.870 -0.118 0.000 1.077 156 L CA 1.169 55.957 54.840 -0.087 0.000 0.773 156 L CB -0.739 41.287 42.059 -0.055 0.000 0.892 156 L HN 0.214 nan 8.230 nan 0.000 0.436 157 N N -0.032 118.622 118.700 -0.076 0.000 2.585 157 N HA -0.149 4.567 4.740 -0.040 0.000 0.188 157 N C 1.576 177.032 175.510 -0.090 0.000 1.102 157 N CA 0.959 53.965 53.050 -0.074 0.000 0.920 157 N CB -0.035 38.427 38.487 -0.043 0.000 0.963 157 N HN 0.546 nan 8.380 nan 0.000 0.447 158 E N -0.214 119.918 120.200 -0.114 0.000 2.364 158 E HA 0.180 4.505 4.350 -0.040 0.000 0.196 158 E C 0.212 176.648 176.600 -0.272 0.000 0.990 158 E CA -0.171 56.161 56.400 -0.114 0.000 0.886 158 E CB 0.510 30.203 29.700 -0.010 0.000 0.866 158 E HN 0.258 nan 8.360 nan 0.000 0.493 159 I N 4.265 124.563 120.570 -0.453 0.000 2.668 159 I HA 0.017 4.163 4.170 -0.040 0.000 0.285 159 I C -2.036 173.867 176.117 -0.358 0.000 1.168 159 I CA -1.497 59.398 61.300 -0.676 0.000 1.424 159 I CB 0.187 37.852 38.000 -0.558 0.000 1.377 159 I HN -0.144 nan 8.210 nan 0.000 0.560 160 P HA 0.216 nan 4.420 nan 0.000 0.282 160 P C -0.901 176.311 177.300 -0.147 0.000 1.262 160 P CA -0.445 62.561 63.100 -0.157 0.000 0.773 160 P CB 0.835 32.486 31.700 -0.082 0.000 0.879 161 K N 4.447 124.764 120.400 -0.138 0.000 2.118 161 K HA 0.233 4.529 4.320 -0.040 0.000 0.264 161 K C -1.150 175.387 176.600 -0.105 0.000 1.000 161 K CA -1.673 54.512 56.287 -0.169 0.000 0.929 161 K CB 0.774 33.117 32.500 -0.261 0.000 1.021 161 K HN 0.317 nan 8.250 nan 0.000 0.463 162 P HA -0.088 nan 4.420 nan 0.000 0.227 162 P C -0.781 176.621 177.300 0.170 0.000 1.161 162 P CA 1.121 64.237 63.100 0.028 0.000 0.788 162 P CB 0.139 31.861 31.700 0.037 0.000 0.822 163 Y N -2.495 117.813 120.300 0.013 0.000 2.609 163 Y HA 0.764 5.295 4.550 -0.032 0.000 0.336 163 Y C -0.950 175.016 175.900 0.109 0.000 1.129 163 Y CA -1.998 56.167 58.100 0.109 0.000 1.040 163 Y CB 0.785 39.348 38.460 0.170 0.000 1.310 163 Y HN -0.382 nan 8.280 nan 0.000 0.460 164 K N 2.121 122.726 120.400 0.341 0.000 2.687 164 K HA 0.688 4.984 4.320 -0.040 0.000 0.197 164 K C -0.800 175.983 176.600 0.306 0.000 1.049 164 K CA 0.171 56.584 56.287 0.211 0.000 1.030 164 K CB 0.739 33.300 32.500 0.102 0.000 1.261 164 K HN 1.568 nan 8.250 nan 0.000 0.565 165 G N 0.546 109.620 108.800 0.457 0.000 2.351 165 G HA2 0.295 4.231 3.960 -0.040 0.000 0.472 165 G HA3 0.295 4.231 3.960 -0.040 0.000 0.472 165 G C -1.932 173.177 174.900 0.349 0.000 1.570 165 G CA -0.574 44.716 45.100 0.317 0.000 0.921 165 G HN 0.386 nan 8.290 nan 0.000 0.674 166 V N 1.899 121.950 119.914 0.229 0.000 2.697 166 V HA 0.579 4.674 4.120 -0.040 0.000 0.300 166 V C -0.122 176.009 176.094 0.061 0.000 1.115 166 V CA -0.970 61.427 62.300 0.161 0.000 0.912 166 V CB 1.922 33.906 31.823 0.268 0.000 1.024 166 V HN 0.900 nan 8.190 nan 0.000 0.431 167 K N 2.473 122.862 120.400 -0.018 0.000 2.281 167 K HA 0.918 5.214 4.320 -0.040 0.000 0.242 167 K C -1.313 175.301 176.600 0.023 0.000 0.971 167 K CA -0.870 55.372 56.287 -0.074 0.000 0.834 167 K CB 2.895 35.101 32.500 -0.488 0.000 1.181 167 K HN 0.396 nan 8.250 nan 0.000 0.435 168 V N 2.695 122.688 119.914 0.131 0.000 3.147 168 V HA 0.766 4.861 4.120 -0.040 0.000 0.306 168 V C -2.046 174.127 176.094 0.131 0.000 1.209 168 V CA -0.598 61.620 62.300 -0.137 0.000 1.023 168 V CB 1.704 33.273 31.823 -0.424 0.000 1.059 168 V HN 0.750 nan 8.190 nan 0.000 0.435 169 F N 3.114 122.965 119.950 -0.164 0.000 2.713 169 F HA 0.773 5.281 4.527 -0.032 0.000 0.311 169 F C -1.802 173.821 175.800 -0.294 0.000 1.141 169 F CA -1.188 56.706 58.000 -0.175 0.000 0.939 169 F CB 1.745 40.636 39.000 -0.181 0.000 1.325 169 F HN 0.556 nan 8.300 nan 0.000 0.453 170 L N 2.569 123.794 121.223 0.003 0.000 2.349 170 L HA 0.728 5.044 4.340 -0.040 0.000 0.278 170 L C -1.186 175.642 176.870 -0.069 0.000 0.996 170 L CA -0.309 54.446 54.840 -0.142 0.000 0.825 170 L CB 1.491 43.353 42.059 -0.329 0.000 1.243 170 L HN 0.887 nan 8.230 nan 0.000 0.412 171 Q N 2.280 122.078 119.800 -0.002 0.000 2.553 171 Q HA 0.397 4.713 4.340 -0.040 0.000 0.293 171 Q C -1.733 174.234 176.000 -0.055 0.000 1.038 171 Q CA -0.582 55.179 55.803 -0.070 0.000 0.777 171 Q CB 2.121 30.862 28.738 0.005 0.000 1.487 171 Q HN 0.653 nan 8.270 nan 0.000 0.426 172 D N 1.061 121.396 120.400 -0.108 0.000 2.351 172 D HA 0.142 4.758 4.640 -0.040 0.000 0.251 172 D C 0.499 176.743 176.300 -0.093 0.000 1.137 172 D CA -0.024 53.973 54.000 -0.005 0.000 0.879 172 D CB 1.014 41.750 40.800 -0.105 0.000 1.181 172 D HN 0.470 nan 8.370 nan 0.000 0.448 173 K N 2.973 123.410 120.400 0.061 0.000 2.034 173 K HA -0.190 4.105 4.320 -0.040 0.000 0.214 173 K C 1.867 178.290 176.600 -0.295 0.000 1.051 173 K CA 1.595 57.865 56.287 -0.028 0.000 0.931 173 K CB -0.100 32.454 32.500 0.090 0.000 0.715 173 K HN 0.790 nan 8.250 nan 0.000 0.446 174 W N 0.273 121.281 121.300 -0.486 0.000 2.374 174 W HA -0.128 4.513 4.660 -0.030 0.000 0.288 174 W C 1.205 177.547 176.519 -0.296 0.000 1.218 174 W CA 0.606 57.465 57.345 -0.809 0.000 1.245 174 W CB -0.774 28.342 29.460 -0.573 0.000 1.126 174 W HN -0.105 nan 8.180 nan 0.000 0.545 175 V N 3.099 122.312 119.914 -1.167 0.000 2.667 175 V HA -0.253 3.843 4.120 -0.040 0.000 0.252 175 V C 2.221 178.017 176.094 -0.497 0.000 1.065 175 V CA 2.075 63.703 62.300 -1.120 0.000 1.083 175 V CB -0.641 30.468 31.823 -1.190 0.000 0.692 175 V HN 0.385 nan 8.190 nan 0.000 0.468 176 I N -2.134 118.248 120.570 -0.313 0.000 3.976 176 I HA 0.552 4.697 4.170 -0.040 0.000 0.337 176 I C 0.912 177.015 176.117 -0.023 0.000 1.359 176 I CA -0.302 60.881 61.300 -0.195 0.000 1.098 176 I CB -0.093 37.873 38.000 -0.057 0.000 1.027 176 I HN 0.040 nan 8.210 nan 0.000 0.394 177 A N 1.510 124.356 122.820 0.043 0.000 2.386 177 A HA 0.682 4.978 4.320 -0.040 0.000 0.248 177 A C 0.542 178.312 177.584 0.311 0.000 1.082 177 A CA 0.348 52.550 52.037 0.276 0.000 0.789 177 A CB 0.051 19.307 19.000 0.427 0.000 1.025 177 A HN 0.502 nan 8.150 nan 0.000 0.490 178 G N -0.515 108.496 108.800 0.353 0.000 2.667 178 G HA2 0.490 4.426 3.960 -0.040 0.000 0.310 178 G HA3 0.490 4.426 3.960 -0.040 0.000 0.310 178 G C -0.347 174.725 174.900 0.286 0.000 1.259 178 G CA 0.075 45.273 45.100 0.164 0.000 1.019 178 G HN 0.686 nan 8.290 nan 0.000 0.496 179 D N -1.171 119.220 120.400 -0.015 0.000 2.358 179 D HA 0.140 4.756 4.640 -0.040 0.000 0.224 179 D C 0.605 177.034 176.300 0.215 0.000 1.123 179 D CA -0.019 53.884 54.000 -0.162 0.000 0.833 179 D CB -0.071 40.515 40.800 -0.356 0.000 0.946 179 D HN 0.242 nan 8.370 nan 0.000 0.505 180 L N -0.876 120.561 121.223 0.357 0.000 2.283 180 L HA 0.825 5.140 4.340 -0.040 0.000 0.259 180 L C 0.151 177.261 176.870 0.400 0.000 1.027 180 L CA -1.879 53.164 54.840 0.339 0.000 0.828 180 L CB 1.441 43.630 42.059 0.216 0.000 1.380 180 L HN -0.148 nan 8.230 nan 0.000 0.425 181 A N 0.004 123.020 122.820 0.326 0.000 2.249 181 A HA 0.735 5.031 4.320 -0.040 0.000 0.281 181 A C 0.371 178.054 177.584 0.165 0.000 1.127 181 A CA 0.226 52.415 52.037 0.253 0.000 0.833 181 A CB 0.269 19.468 19.000 0.332 0.000 1.140 181 A HN 0.818 nan 8.150 nan 0.000 0.502 182 G N -0.918 107.957 108.800 0.124 0.000 2.616 182 G HA2 0.417 4.352 3.960 -0.040 0.000 0.268 182 G HA3 0.417 4.352 3.960 -0.040 0.000 0.268 182 G C 0.900 175.847 174.900 0.078 0.000 1.213 182 G CA 0.419 45.572 45.100 0.088 0.000 0.926 182 G HN 0.797 nan 8.290 nan 0.000 0.523 183 S N 0.306 116.041 115.700 0.058 0.000 2.563 183 S HA -0.150 4.296 4.470 -0.040 0.000 0.225 183 S C 2.361 176.992 174.600 0.051 0.000 1.146 183 S CA 1.395 59.623 58.200 0.047 0.000 1.500 183 S CB -0.982 62.243 63.200 0.041 0.000 1.099 183 S HN 0.894 nan 8.310 nan 0.000 0.393 184 G N 2.453 111.282 108.800 0.048 0.000 2.441 184 G HA2 -0.104 3.832 3.960 -0.040 0.000 0.212 184 G HA3 -0.104 3.832 3.960 -0.040 0.000 0.212 184 G C 1.160 176.084 174.900 0.041 0.000 1.164 184 G CA 0.664 45.790 45.100 0.043 0.000 0.811 184 G HN 0.585 nan 8.290 nan 0.000 0.535 185 N N 1.150 119.874 118.700 0.039 0.000 2.192 185 N HA -0.118 4.598 4.740 -0.040 0.000 0.188 185 N C 1.496 177.023 175.510 0.029 0.000 1.013 185 N CA 1.777 54.842 53.050 0.025 0.000 0.863 185 N CB -1.197 37.303 38.487 0.022 0.000 0.990 185 N HN 0.287 nan 8.380 nan 0.000 0.430 186 T N -2.283 112.306 114.554 0.059 0.000 9.796 186 T HA -0.340 3.985 4.350 -0.040 0.000 0.417 186 T C 1.111 175.899 174.700 0.147 0.000 1.454 186 T CA 2.276 64.439 62.100 0.104 0.000 2.454 186 T CB -2.099 66.833 68.868 0.107 0.000 2.957 186 T HN 0.596 nan 8.240 nan 0.000 1.185 187 T N 1.763 116.340 114.554 0.039 0.000 3.278 187 T HA 0.250 4.575 4.350 -0.040 0.000 0.251 187 T C 0.242 174.778 174.700 -0.274 0.000 1.039 187 T CA -0.203 61.824 62.100 -0.122 0.000 0.935 187 T CB -0.543 68.190 68.868 -0.225 0.000 1.034 187 T HN 0.506 nan 8.240 nan 0.000 0.575 188 N N 0.544 119.236 118.700 -0.013 0.000 2.384 188 N HA 0.437 5.153 4.740 -0.040 0.000 0.301 188 N C -0.796 174.679 175.510 -0.058 0.000 1.133 188 N CA -0.726 52.295 53.050 -0.049 0.000 0.853 188 N CB 1.650 40.126 38.487 -0.018 0.000 1.241 188 N HN 0.226 nan 8.380 nan 0.000 0.502 189 I N 1.312 121.749 120.570 -0.222 0.000 2.471 189 I HA 0.159 4.305 4.170 -0.040 0.000 0.286 189 I C 1.181 177.234 176.117 -0.107 0.000 1.079 189 I CA -0.201 60.823 61.300 -0.460 0.000 1.398 189 I CB 0.792 38.422 38.000 -0.617 0.000 1.403 189 I HN 0.471 nan 8.210 nan 0.000 0.530 190 G N 4.023 112.829 108.800 0.010 0.000 2.477 190 G HA2 0.485 4.421 3.960 -0.040 0.000 0.304 190 G HA3 0.485 4.421 3.960 -0.040 0.000 0.304 190 G C -0.132 174.882 174.900 0.190 0.000 1.175 190 G CA -0.424 44.751 45.100 0.124 0.000 0.907 190 G HN 0.665 nan 8.290 nan 0.000 0.509 191 S N -0.385 115.466 115.700 0.252 0.000 2.694 191 S HA 0.611 5.057 4.470 -0.040 0.000 0.278 191 S C 0.772 175.506 174.600 0.223 0.000 1.152 191 S CA -0.647 57.730 58.200 0.295 0.000 1.010 191 S CB 0.585 64.099 63.200 0.522 0.000 1.104 191 S HN 0.944 nan 8.310 nan 0.000 0.547 192 I N -1.085 119.550 120.570 0.107 0.000 3.194 192 I HA 0.254 4.400 4.170 -0.040 0.000 0.283 192 I C 0.490 176.685 176.117 0.129 0.000 1.199 192 I CA -0.409 60.887 61.300 -0.008 0.000 1.328 192 I CB 0.209 38.067 38.000 -0.237 0.000 1.404 192 I HN 0.803 nan 8.210 nan 0.000 0.618 193 H N 3.287 122.342 119.070 -0.025 0.000 2.486 193 H HA 0.668 5.199 4.556 -0.042 0.000 0.239 193 H C -0.721 174.579 175.328 -0.046 0.000 1.480 193 H CA -0.508 55.544 56.048 0.007 0.000 1.324 193 H CB 0.447 30.207 29.762 -0.003 0.000 1.486 193 H HN 0.875 nan 8.280 nan 0.000 0.544 194 A N 2.978 125.714 122.820 -0.139 0.000 2.539 194 A HA 0.396 4.692 4.320 -0.040 0.000 0.272 194 A C -1.147 176.346 177.584 -0.151 0.000 1.286 194 A CA -0.753 51.150 52.037 -0.223 0.000 0.792 194 A CB 0.910 19.770 19.000 -0.232 0.000 1.355 194 A HN 0.744 nan 8.150 nan 0.000 0.472 195 H N -1.076 117.980 119.070 -0.024 0.000 2.511 195 H HA 0.323 4.852 4.556 -0.045 0.000 0.346 195 H C 0.638 176.094 175.328 0.214 0.000 1.128 195 H CA 0.659 56.751 56.048 0.073 0.000 1.342 195 H CB 0.621 30.391 29.762 0.013 0.000 1.470 195 H HN 0.688 nan 8.280 nan 0.000 0.546 196 Y N 2.720 123.179 120.300 0.266 0.000 2.062 196 Y HA -0.400 4.069 4.550 -0.135 0.000 0.273 196 Y C 2.115 178.102 175.900 0.145 0.000 1.206 196 Y CA 2.174 60.416 58.100 0.236 0.000 1.125 196 Y CB -0.088 38.463 38.460 0.151 0.000 0.951 196 Y HN 0.543 nan 8.280 nan 0.000 0.501 197 K N 0.293 120.748 120.400 0.092 0.000 2.152 197 K HA -0.178 4.118 4.320 -0.040 0.000 0.206 197 K C 1.573 178.058 176.600 -0.192 0.000 1.048 197 K CA 1.796 58.024 56.287 -0.099 0.000 0.933 197 K CB -0.251 32.258 32.500 0.016 0.000 0.721 197 K HN 0.447 nan 8.250 nan 0.000 0.447 198 D N -0.965 119.346 120.400 -0.148 0.000 2.312 198 D HA -0.096 4.520 4.640 -0.040 0.000 0.211 198 D C 1.404 177.443 176.300 -0.434 0.000 0.964 198 D CA 0.792 54.637 54.000 -0.259 0.000 0.877 198 D CB 0.036 40.684 40.800 -0.254 0.000 0.924 198 D HN 0.162 nan 8.370 nan 0.000 0.515 199 F N 0.571 120.211 119.950 -0.517 0.000 2.118 199 F HA -0.107 4.407 4.527 -0.022 0.000 0.293 199 F C 2.499 177.811 175.800 -0.813 0.000 1.102 199 F CA 0.472 57.991 58.000 -0.800 0.000 1.247 199 F CB -0.551 37.622 39.000 -1.379 0.000 1.017 199 F HN -0.217 nan 8.300 nan 0.000 0.475 200 V N 0.056 119.592 119.914 -0.631 0.000 2.332 200 V HA -0.288 3.807 4.120 -0.040 0.000 0.248 200 V C 1.844 177.760 176.094 -0.296 0.000 1.055 200 V CA 2.048 64.074 62.300 -0.456 0.000 1.038 200 V CB -0.563 30.999 31.823 -0.435 0.000 0.651 200 V HN 0.335 nan 8.190 nan 0.000 0.450 201 E N -0.140 119.894 120.200 -0.278 0.000 2.482 201 E HA 0.150 4.476 4.350 -0.040 0.000 0.196 201 E C 1.359 177.823 176.600 -0.226 0.000 1.047 201 E CA 0.475 56.748 56.400 -0.211 0.000 0.869 201 E CB -0.066 29.535 29.700 -0.166 0.000 0.836 201 E HN 0.660 nan 8.360 nan 0.000 0.520 202 G N 2.605 111.228 108.800 -0.295 0.000 2.351 202 G HA2 -0.271 3.665 3.960 -0.040 0.000 0.297 202 G HA3 -0.271 3.665 3.960 -0.040 0.000 0.297 202 G C -0.031 174.695 174.900 -0.289 0.000 1.054 202 G CA 0.066 44.976 45.100 -0.318 0.000 1.123 202 G HN 0.005 nan 8.290 nan 0.000 0.512 203 K N 0.750 120.968 120.400 -0.304 0.000 2.432 203 K HA 0.483 4.779 4.320 -0.040 0.000 0.226 203 K C 0.981 177.413 176.600 -0.280 0.000 1.057 203 K CA 0.390 56.530 56.287 -0.245 0.000 1.034 203 K CB 0.593 32.964 32.500 -0.215 0.000 1.561 203 K HN 0.454 nan 8.250 nan 0.000 0.492 204 G N 1.119 109.763 108.800 -0.260 0.000 3.008 204 G HA2 0.316 4.252 3.960 -0.040 0.000 0.181 204 G HA3 0.316 4.252 3.960 -0.040 0.000 0.181 204 G C 0.776 175.560 174.900 -0.194 0.000 1.309 204 G CA -0.473 44.475 45.100 -0.254 0.000 1.009 204 G HN 0.449 nan 8.290 nan 0.000 0.584 205 I N -3.121 117.303 120.570 -0.243 0.000 4.323 205 I HA 0.481 4.627 4.170 -0.040 0.000 0.328 205 I C -0.388 175.568 176.117 -0.269 0.000 1.310 205 I CA -0.187 60.929 61.300 -0.307 0.000 1.186 205 I CB 0.308 38.004 38.000 -0.506 0.000 1.130 205 I HN 0.011 nan 8.210 nan 0.000 0.411 206 F N 2.946 122.965 119.950 0.114 0.000 2.389 206 F HA 0.263 4.765 4.527 -0.043 0.000 0.337 206 F C 1.476 177.467 175.800 0.319 0.000 1.112 206 F CA -0.117 58.019 58.000 0.226 0.000 1.192 206 F CB 0.399 39.628 39.000 0.380 0.000 1.185 206 F HN -0.072 nan 8.300 nan 0.000 0.552 207 D N -0.015 120.659 120.400 0.457 0.000 2.194 207 D HA -0.028 4.587 4.640 -0.040 0.000 0.204 207 D C 0.566 177.060 176.300 0.323 0.000 0.964 207 D CA 1.140 55.336 54.000 0.325 0.000 0.846 207 D CB 0.267 41.196 40.800 0.215 0.000 0.962 207 D HN 0.452 nan 8.370 nan 0.000 0.490 208 S N -1.796 114.003 115.700 0.164 0.000 2.611 208 S HA 0.212 4.658 4.470 -0.040 0.000 0.268 208 S C 0.582 174.649 174.600 -0.887 0.000 1.156 208 S CA -0.805 57.112 58.200 -0.471 0.000 0.817 208 S CB 2.099 65.151 63.200 -0.246 0.000 1.122 208 S HN -0.103 nan 8.310 nan 0.000 0.466 209 E N 0.342 119.544 120.200 -1.664 0.000 2.130 209 E HA -0.224 4.102 4.350 -0.040 0.000 0.196 209 E C 0.783 177.210 176.600 -0.288 0.000 0.998 209 E CA 1.949 57.676 56.400 -1.121 0.000 0.806 209 E CB -0.154 28.909 29.700 -1.062 0.000 0.738 209 E HN 0.635 nan 8.360 nan 0.000 0.459 210 D N 0.047 120.304 120.400 -0.239 0.000 2.144 210 D HA -0.153 4.463 4.640 -0.040 0.000 0.200 210 D C 1.707 177.971 176.300 -0.059 0.000 0.978 210 D CA 0.772 54.722 54.000 -0.084 0.000 0.833 210 D CB -0.142 40.626 40.800 -0.053 0.000 0.961 210 D HN 0.311 nan 8.370 nan 0.000 0.470 211 E N -0.563 119.607 120.200 -0.051 0.000 2.153 211 E HA -0.175 4.150 4.350 -0.040 0.000 0.194 211 E C 1.914 178.352 176.600 -0.269 0.000 0.988 211 E CA 0.410 56.809 56.400 -0.001 0.000 0.811 211 E CB -0.108 29.695 29.700 0.171 0.000 0.746 211 E HN 0.217 nan 8.360 nan 0.000 0.466 212 F N 0.922 120.561 119.950 -0.519 0.000 2.146 212 F HA -0.134 4.372 4.527 -0.035 0.000 0.298 212 F C 1.661 177.256 175.800 -0.342 0.000 1.096 212 F CA 1.233 58.734 58.000 -0.833 0.000 1.275 212 F CB -0.089 38.671 39.000 -0.400 0.000 1.008 212 F HN -0.032 nan 8.300 nan 0.000 0.480 213 L N -0.041 120.958 121.223 -0.372 0.000 2.068 213 L HA -0.116 4.200 4.340 -0.040 0.000 0.204 213 L C 2.176 178.892 176.870 -0.256 0.000 1.076 213 L CA 1.628 56.253 54.840 -0.357 0.000 0.753 213 L CB -1.017 40.989 42.059 -0.088 0.000 0.910 213 L HN 0.070 nan 8.230 nan 0.000 0.439 214 D N -0.693 119.614 120.400 -0.155 0.000 2.116 214 D HA -0.297 4.319 4.640 -0.040 0.000 0.193 214 D C 2.085 178.288 176.300 -0.162 0.000 0.998 214 D CA 1.408 55.382 54.000 -0.042 0.000 0.836 214 D CB -0.071 40.798 40.800 0.115 0.000 0.951 214 D HN 0.300 nan 8.370 nan 0.000 0.449 215 Y N -0.694 119.237 120.300 -0.615 0.000 2.145 215 Y HA -0.156 4.371 4.550 -0.039 0.000 0.286 215 Y C 1.711 177.239 175.900 -0.620 0.000 1.145 215 Y CA 1.708 59.291 58.100 -0.862 0.000 1.148 215 Y CB -0.577 37.222 38.460 -1.101 0.000 0.981 215 Y HN 0.121 nan 8.280 nan 0.000 0.507 216 W N 0.075 121.201 121.300 -0.291 0.000 2.519 216 W HA -0.015 4.622 4.660 -0.038 0.000 0.266 216 W C 2.375 178.735 176.519 -0.266 0.000 1.253 216 W CA 0.763 57.895 57.345 -0.355 0.000 1.274 216 W CB -0.046 29.105 29.460 -0.514 0.000 1.114 216 W HN -0.104 nan 8.180 nan 0.000 0.596 217 R N 0.128 120.593 120.500 -0.059 0.000 2.093 217 R HA -0.023 4.292 4.340 -0.040 0.000 0.224 217 R C 1.487 177.777 176.300 -0.017 0.000 1.101 217 R CA 1.138 57.221 56.100 -0.029 0.000 0.979 217 R CB -0.402 29.873 30.300 -0.041 0.000 0.877 217 R HN 0.104 nan 8.270 nan 0.000 0.441 218 N N -0.220 118.448 118.700 -0.054 0.000 2.383 218 N HA -0.088 4.627 4.740 -0.040 0.000 0.192 218 N C -0.502 174.824 175.510 -0.306 0.000 1.141 218 N CA 0.123 53.110 53.050 -0.105 0.000 0.851 218 N CB 0.186 38.653 38.487 -0.033 0.000 0.976 218 N HN 0.155 nan 8.380 nan 0.000 0.465 219 Y N 2.152 122.175 120.300 -0.462 0.000 2.511 219 Y HA 0.036 4.564 4.550 -0.038 0.000 0.332 219 Y C 0.449 176.099 175.900 -0.417 0.000 1.177 219 Y CA -0.085 57.609 58.100 -0.676 0.000 1.422 219 Y CB 0.475 38.495 38.460 -0.734 0.000 1.271 219 Y HN -0.073 nan 8.280 nan 0.000 0.550 220 E N 4.456 124.102 120.200 -0.922 0.000 2.231 220 E HA 0.267 4.593 4.350 -0.040 0.000 0.277 220 E C -0.802 175.511 176.600 -0.477 0.000 0.999 220 E CA -0.832 55.233 56.400 -0.558 0.000 0.827 220 E CB 0.728 30.126 29.700 -0.504 0.000 1.101 220 E HN 0.459 nan 8.360 nan 0.000 0.393 221 R N 2.469 122.881 120.500 -0.146 0.000 2.296 221 R HA 0.165 4.481 4.340 -0.040 0.000 0.323 221 R C -1.112 175.139 176.300 -0.083 0.000 1.067 221 R CA 0.171 56.263 56.100 -0.013 0.000 0.946 221 R CB -0.171 30.161 30.300 0.053 0.000 0.991 221 R HN 0.629 nan 8.270 nan 0.000 0.448 222 T N 0.735 115.253 114.554 -0.060 0.000 2.840 222 T HA 0.078 4.404 4.350 -0.040 0.000 0.287 222 T C 1.027 175.723 174.700 -0.006 0.000 0.991 222 T CA -0.735 61.325 62.100 -0.067 0.000 0.964 222 T CB 1.731 70.524 68.868 -0.126 0.000 0.954 222 T HN 0.485 nan 8.240 nan 0.000 0.438 223 S N 1.948 117.643 115.700 -0.009 0.000 2.474 223 S HA -0.039 4.406 4.470 -0.040 0.000 0.235 223 S C 0.638 175.243 174.600 0.009 0.000 0.997 223 S CA 0.650 58.854 58.200 0.007 0.000 0.949 223 S CB -0.232 62.968 63.200 -0.000 0.000 0.766 223 S HN 0.765 nan 8.310 nan 0.000 0.517 224 Q N -0.314 119.482 119.800 -0.006 0.000 2.364 224 Q HA 0.281 4.597 4.340 -0.040 0.000 0.257 224 Q C 0.335 176.316 176.000 -0.031 0.000 0.956 224 Q CA -0.304 55.495 55.803 -0.007 0.000 0.924 224 Q CB 1.387 30.122 28.738 -0.007 0.000 1.413 224 Q HN 0.329 nan 8.270 nan 0.000 0.418 225 L N 3.188 124.396 121.223 -0.025 0.000 2.071 225 L HA -0.457 3.859 4.340 -0.040 0.000 0.244 225 L C 1.939 178.759 176.870 -0.082 0.000 1.107 225 L CA 3.107 57.915 54.840 -0.053 0.000 0.838 225 L CB -1.063 40.983 42.059 -0.022 0.000 0.936 225 L HN 0.982 nan 8.230 nan 0.000 0.445 226 R N -1.906 118.561 120.500 -0.055 0.000 1.605 226 R HA -0.365 3.951 4.340 -0.040 0.000 0.081 226 R C 0.466 176.717 176.300 -0.082 0.000 0.952 226 R CA 1.464 57.530 56.100 -0.058 0.000 1.559 226 R CB -2.057 28.210 30.300 -0.055 0.000 0.408 226 R HN 0.549 nan 8.270 nan 0.000 0.599 227 N N 2.100 120.724 118.700 -0.127 0.000 3.764 227 N HA -0.152 4.564 4.740 -0.040 0.000 0.308 227 N C -0.867 174.568 175.510 -0.125 0.000 1.990 227 N CA 1.619 54.562 53.050 -0.178 0.000 2.956 227 N CB -0.117 38.205 38.487 -0.275 0.000 0.454 227 N HN 0.524 nan 8.380 nan 0.000 0.846 228 D N 1.864 122.191 120.400 -0.122 0.000 2.501 228 D HA 0.139 4.755 4.640 -0.040 0.000 0.226 228 D C 1.007 177.275 176.300 -0.053 0.000 1.198 228 D CA 0.084 54.047 54.000 -0.062 0.000 0.830 228 D CB 0.780 41.557 40.800 -0.039 0.000 1.014 228 D HN 0.385 nan 8.370 nan 0.000 0.496 229 K N -0.180 120.129 120.400 -0.152 0.000 2.831 229 K HA 0.142 4.438 4.320 -0.040 0.000 0.251 229 K C -0.526 175.967 176.600 -0.177 0.000 1.221 229 K CA 0.109 56.247 56.287 -0.247 0.000 0.976 229 K CB 1.255 33.422 32.500 -0.556 0.000 1.745 229 K HN 0.028 nan 8.250 nan 0.000 0.414 230 Y N -1.286 118.801 120.300 -0.355 0.000 2.465 230 Y HA 0.418 4.943 4.550 -0.041 0.000 0.323 230 Y C -0.668 175.080 175.900 -0.254 0.000 1.191 230 Y CA -0.922 57.030 58.100 -0.245 0.000 1.082 230 Y CB 0.434 38.776 38.460 -0.197 0.000 1.334 230 Y HN 0.114 nan 8.280 nan 0.000 0.449 231 N N 1.920 120.650 118.700 0.050 0.000 2.197 231 N HA 0.089 4.805 4.740 -0.040 0.000 0.201 231 N C -0.997 174.664 175.510 0.251 0.000 1.148 231 N CA 0.401 53.482 53.050 0.051 0.000 0.883 231 N CB 0.448 38.946 38.487 0.018 0.000 1.012 231 N HN 0.898 nan 8.380 nan 0.000 0.507 232 N N -1.181 117.740 118.700 0.367 0.000 3.308 232 N HA 0.124 4.839 4.740 -0.040 0.000 0.276 232 N C 0.363 176.111 175.510 0.396 0.000 1.533 232 N CA -0.688 52.569 53.050 0.344 0.000 0.878 232 N CB 0.488 39.076 38.487 0.168 0.000 1.566 232 N HN -0.290 nan 8.380 nan 0.000 0.546 233 I N 0.448 121.107 120.570 0.148 0.000 2.163 233 I HA -0.239 3.907 4.170 -0.040 0.000 0.243 233 I C 1.715 177.943 176.117 0.185 0.000 1.085 233 I CA 1.933 63.295 61.300 0.102 0.000 1.347 233 I CB -0.517 37.395 38.000 -0.146 0.000 1.044 233 I HN 0.649 nan 8.210 nan 0.000 0.408 234 S N 0.183 115.959 115.700 0.127 0.000 2.343 234 S HA -0.232 4.214 4.470 -0.040 0.000 0.219 234 S C 1.873 176.557 174.600 0.139 0.000 1.033 234 S CA 1.480 59.751 58.200 0.119 0.000 1.014 234 S CB -0.911 62.343 63.200 0.090 0.000 0.915 234 S HN 0.531 nan 8.310 nan 0.000 0.435 235 E N 0.536 120.835 120.200 0.164 0.000 2.114 235 E HA -0.250 4.076 4.350 -0.040 0.000 0.199 235 E C 1.951 178.657 176.600 0.176 0.000 1.008 235 E CA 1.732 58.242 56.400 0.184 0.000 0.810 235 E CB -0.391 29.439 29.700 0.217 0.000 0.739 235 E HN 0.765 nan 8.360 nan 0.000 0.456 236 Y N 1.524 121.800 120.300 -0.040 0.000 2.163 236 Y HA -0.141 4.386 4.550 -0.039 0.000 0.288 236 Y C 2.284 178.119 175.900 -0.108 0.000 1.136 236 Y CA 1.483 59.327 58.100 -0.428 0.000 1.147 236 Y CB -0.147 37.752 38.460 -0.937 0.000 0.987 236 Y HN -0.200 nan 8.280 nan 0.000 0.509 237 R N 0.580 120.993 120.500 -0.145 0.000 2.105 237 R HA -0.215 4.101 4.340 -0.040 0.000 0.239 237 R C 2.411 178.472 176.300 -0.400 0.000 1.135 237 R CA 1.674 57.586 56.100 -0.312 0.000 0.967 237 R CB -0.550 29.768 30.300 0.031 0.000 0.861 237 R HN 0.529 nan 8.270 nan 0.000 0.442 238 N N -0.256 118.396 118.700 -0.081 0.000 2.142 238 N HA -0.206 4.510 4.740 -0.040 0.000 0.186 238 N C 1.714 177.218 175.510 -0.011 0.000 1.023 238 N CA 1.278 54.353 53.050 0.042 0.000 0.852 238 N CB -0.131 38.420 38.487 0.107 0.000 0.998 238 N HN 0.294 nan 8.380 nan 0.000 0.424 239 W N 3.437 124.596 121.300 -0.234 0.000 2.338 239 W HA -0.161 4.475 4.660 -0.040 0.000 0.304 239 W C 2.178 178.518 176.519 -0.298 0.000 1.212 239 W CA 1.791 59.016 57.345 -0.200 0.000 1.264 239 W CB -0.413 28.981 29.460 -0.110 0.000 1.142 239 W HN 0.130 nan 8.180 nan 0.000 0.512 240 I N -1.149 119.036 120.570 -0.643 0.000 2.286 240 I HA -0.285 3.861 4.170 -0.040 0.000 0.248 240 I C 1.440 177.204 176.117 -0.588 0.000 1.115 240 I CA 1.692 62.480 61.300 -0.855 0.000 1.392 240 I CB -1.449 36.002 38.000 -0.916 0.000 1.065 240 I HN -0.039 nan 8.210 nan 0.000 0.418 241 Y N 1.732 121.881 120.300 -0.251 0.000 2.583 241 Y HA 0.154 4.679 4.550 -0.040 0.000 0.293 241 Y C 1.906 177.706 175.900 -0.167 0.000 1.157 241 Y CA 0.253 58.249 58.100 -0.174 0.000 1.315 241 Y CB -0.440 37.954 38.460 -0.110 0.000 1.021 241 Y HN 0.184 nan 8.280 nan 0.000 0.536 242 R N -0.382 120.050 120.500 -0.113 0.000 2.468 242 R HA 0.307 4.623 4.340 -0.040 0.000 0.280 242 R C 1.260 177.440 176.300 -0.201 0.000 0.963 242 R CA 0.376 56.408 56.100 -0.112 0.000 1.083 242 R CB -0.054 30.213 30.300 -0.054 0.000 1.200 242 R HN 0.359 nan 8.270 nan 0.000 0.541 243 G N 1.964 110.589 108.800 -0.292 0.000 2.141 243 G HA2 -0.352 3.583 3.960 -0.040 0.000 0.231 243 G HA3 -0.352 3.583 3.960 -0.040 0.000 0.231 243 G C 0.106 174.736 174.900 -0.449 0.000 0.984 243 G CA -0.039 44.882 45.100 -0.298 0.000 0.660 243 G HN 0.362 nan 8.290 nan 0.000 0.525 244 R N -1.062 118.910 120.500 -0.880 0.000 3.405 244 R HA -0.201 4.115 4.340 -0.040 0.000 0.258 244 R C 0.992 177.071 176.300 -0.368 0.000 1.030 244 R CA 1.520 56.873 56.100 -1.246 0.000 0.691 244 R CB -1.459 28.218 30.300 -1.037 0.000 1.093 244 R HN 0.647 nan 8.270 nan 0.000 0.448 245 K N 0.000 120.274 120.400 -0.209 0.000 2.780 245 K HA 0.000 4.296 4.320 -0.040 0.000 0.191 245 K CA 0.000 56.305 56.287 0.030 0.000 0.838 245 K CB 0.000 32.522 32.500 0.036 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543