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 2ola_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLKLTALHFY KYSEPFKSQI VTPKVTLTHR DCLFIELIDD KGNAYFGECN DATA SEQUENCE AFQTDWYDHE TIASVKHVIE QWFEDNRNKS FETYEAALKL VDSLENTPAA DATA SEQUENCE RATIVMALYQ MFHVLPSFSV AYGATASGLS NKQLESLKAT KPTRIKLKWT DATA SEQUENCE PQIMHQIRVL RELDFHFQLV IDANESLDRQ DFTQLQLLAR EQVLYIEEPF DATA SEQUENCE KDISMLDEVA DGTIPPIALD EKATSLLDII NLIELYNVKV VVLKPFRLGG DATA SEQUENCE IDKVQTAIDT LKSHGAKVVI GGMYEYGLSR YFTAMLARKG DYPGDVTPAG DATA SEQUENCE YYFEQDVVAH SGILKEGRLE FRPPLVDITQ LQPYEGHHHH 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.487 174.600 -0.189 0.000 1.055 0 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 0 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 1 L N 0.180 121.169 121.223 -0.389 0.000 2.303 1 L HA 0.842 5.183 4.340 0.000 0.000 0.266 1 L C -0.345 176.165 176.870 -0.600 0.000 1.011 1 L CA -1.041 53.535 54.840 -0.439 0.000 0.818 1 L CB -0.181 41.664 42.059 -0.357 0.000 1.326 1 L HN 0.770 nan 8.230 nan 0.000 0.435 2 K N 0.864 121.092 120.400 -0.286 0.000 2.208 2 K HA 0.766 5.086 4.320 0.000 0.000 0.247 2 K C -1.140 175.484 176.600 0.039 0.000 0.953 2 K CA -0.706 55.510 56.287 -0.117 0.000 0.837 2 K CB 2.354 34.823 32.500 -0.052 0.000 1.131 2 K HN 0.481 nan 8.250 nan 0.000 0.431 3 L N 0.939 122.284 121.223 0.204 0.000 2.307 3 L HA 0.318 4.658 4.340 0.000 0.000 0.282 3 L C 0.752 177.777 176.870 0.259 0.000 1.051 3 L CA -0.071 54.943 54.840 0.290 0.000 0.804 3 L CB 1.619 43.951 42.059 0.454 0.000 1.197 3 L HN 0.792 nan 8.230 nan 0.000 0.431 4 T N 0.567 115.285 114.554 0.272 0.000 3.105 4 T HA 0.376 4.726 4.350 0.000 0.000 0.257 4 T C -0.067 174.775 174.700 0.238 0.000 0.949 4 T CA 0.346 62.556 62.100 0.184 0.000 0.959 4 T CB 0.864 69.781 68.868 0.083 0.000 1.205 4 T HN 0.629 nan 8.240 nan 0.000 0.496 5 A N 0.944 123.838 122.820 0.123 0.000 2.515 5 A HA 0.856 5.176 4.320 0.000 0.000 0.296 5 A C -2.163 175.099 177.584 -0.537 0.000 1.094 5 A CA -0.602 51.383 52.037 -0.086 0.000 0.718 5 A CB 1.583 20.457 19.000 -0.210 0.000 1.307 5 A HN 0.271 nan 8.150 nan 0.000 0.408 6 L N 1.827 122.594 121.223 -0.760 0.000 2.441 6 L HA 0.628 4.968 4.340 0.000 0.000 0.270 6 L C -1.671 174.824 176.870 -0.625 0.000 0.973 6 L CA -0.190 54.102 54.840 -0.913 0.000 0.842 6 L CB 1.543 42.797 42.059 -1.341 0.000 1.239 6 L HN 0.728 nan 8.230 nan 0.000 0.406 7 H N 4.948 123.791 119.070 -0.380 0.000 2.459 7 H HA 0.450 5.006 4.556 0.000 0.000 0.332 7 H C -1.035 174.076 175.328 -0.362 0.000 1.094 7 H CA -0.610 55.251 56.048 -0.312 0.000 1.224 7 H CB 1.048 30.673 29.762 -0.228 0.000 1.449 7 H HN 0.432 nan 8.280 nan 0.000 0.484 8 F N 2.319 122.256 119.950 -0.021 0.000 2.385 8 F HA 0.314 4.841 4.527 0.000 0.000 0.336 8 F C 0.023 175.799 175.800 -0.039 0.000 1.100 8 F CA -0.238 57.777 58.000 0.024 0.000 1.116 8 F CB 0.678 39.635 39.000 -0.071 0.000 1.166 8 F HN 0.412 nan 8.300 nan 0.000 0.511 9 Y N 0.742 121.311 120.300 0.449 0.000 2.633 9 Y HA 0.600 5.151 4.550 0.000 0.000 0.339 9 Y C -0.378 175.798 175.900 0.461 0.000 1.045 9 Y CA -1.233 57.096 58.100 0.381 0.000 1.098 9 Y CB 2.234 40.857 38.460 0.272 0.000 1.296 9 Y HN 0.389 nan 8.280 nan 0.000 0.494 10 K N 0.571 121.311 120.400 0.566 0.000 2.502 10 K HA 0.539 4.859 4.320 0.000 0.000 0.257 10 K C -2.402 174.477 176.600 0.464 0.000 0.938 10 K CA -0.729 55.863 56.287 0.508 0.000 0.819 10 K CB 2.338 35.084 32.500 0.410 0.000 1.333 10 K HN 0.646 nan 8.250 nan 0.000 0.434 11 Y N 0.331 120.787 120.300 0.259 0.000 2.571 11 Y HA 0.581 5.131 4.550 0.000 0.000 0.341 11 Y C -1.598 174.366 175.900 0.107 0.000 1.076 11 Y CA -0.423 57.763 58.100 0.145 0.000 1.029 11 Y CB 2.556 40.913 38.460 -0.172 0.000 1.308 11 Y HN 0.513 nan 8.280 nan 0.000 0.461 12 S N 3.571 118.931 115.700 -0.566 0.000 2.584 12 S HA 0.576 5.046 4.470 0.000 0.000 0.280 12 S C -2.190 172.101 174.600 -0.514 0.000 1.162 12 S CA -0.621 57.323 58.200 -0.427 0.000 0.951 12 S CB 1.027 63.941 63.200 -0.477 0.000 1.108 12 S HN 0.634 nan 8.310 nan 0.000 0.464 13 E N 3.245 123.297 120.200 -0.247 0.000 2.356 13 E HA 0.484 4.834 4.350 0.000 0.000 0.275 13 E C -2.876 173.746 176.600 0.037 0.000 0.904 13 E CA -2.012 54.306 56.400 -0.136 0.000 0.757 13 E CB 2.277 31.882 29.700 -0.158 0.000 1.232 13 E HN 0.396 nan 8.360 nan 0.000 0.442 14 P HA 0.138 nan 4.420 nan 0.000 0.271 14 P C -0.282 177.121 177.300 0.173 0.000 1.216 14 P CA -0.020 63.159 63.100 0.133 0.000 0.771 14 P CB 0.147 31.916 31.700 0.114 0.000 0.864 15 F N 2.294 122.344 119.950 0.167 0.000 2.529 15 F HA 0.083 4.610 4.527 0.000 0.000 0.365 15 F C 2.108 177.922 175.800 0.023 0.000 1.102 15 F CA 0.365 58.409 58.000 0.073 0.000 1.271 15 F CB 0.282 39.255 39.000 -0.046 0.000 1.120 15 F HN 0.301 nan 8.300 nan 0.000 0.579 16 K N 0.801 121.301 120.400 0.166 0.000 2.152 16 K HA -0.074 4.247 4.320 0.000 0.000 0.206 16 K C 0.080 176.700 176.600 0.033 0.000 1.048 16 K CA 1.089 57.414 56.287 0.062 0.000 0.933 16 K CB -0.049 32.440 32.500 -0.018 0.000 0.721 16 K HN 0.492 nan 8.250 nan 0.000 0.447 17 S N 0.768 116.493 115.700 0.043 0.000 2.536 17 S HA 0.125 4.595 4.470 0.000 0.000 0.287 17 S C -1.003 173.578 174.600 -0.032 0.000 1.101 17 S CA -1.133 57.063 58.200 -0.008 0.000 0.950 17 S CB 1.918 65.088 63.200 -0.051 0.000 1.056 17 S HN 0.221 nan 8.310 nan 0.000 0.481 18 Q N 2.037 121.791 119.800 -0.076 0.000 2.333 18 Q HA 0.195 4.535 4.340 0.000 0.000 0.299 18 Q C -0.780 175.051 176.000 -0.281 0.000 1.067 18 Q CA 0.272 55.972 55.803 -0.171 0.000 0.943 18 Q CB 0.158 28.811 28.738 -0.141 0.000 1.233 18 Q HN 0.517 nan 8.270 nan 0.000 0.401 19 I N 3.859 124.146 120.570 -0.472 0.000 2.362 19 I HA 0.206 4.376 4.170 0.000 0.000 0.289 19 I C -0.059 175.824 176.117 -0.390 0.000 0.994 19 I CA -1.013 59.989 61.300 -0.497 0.000 1.158 19 I CB 1.331 38.805 38.000 -0.877 0.000 1.315 19 I HN 0.684 nan 8.210 nan 0.000 0.451 20 V N 3.821 123.583 119.914 -0.254 0.000 2.383 20 V HA 0.690 4.810 4.120 0.000 0.000 0.275 20 V C 0.311 176.295 176.094 -0.182 0.000 1.036 20 V CA -0.149 62.023 62.300 -0.213 0.000 0.889 20 V CB 0.981 32.720 31.823 -0.140 0.000 0.985 20 V HN 0.895 nan 8.190 nan 0.000 0.459 21 T N 2.473 116.885 114.554 -0.236 0.000 2.950 21 T HA 0.660 5.011 4.350 0.000 0.000 0.288 21 T C -1.609 173.030 174.700 -0.101 0.000 1.035 21 T CA -1.830 60.180 62.100 -0.150 0.000 1.028 21 T CB 1.815 70.519 68.868 -0.273 0.000 1.109 21 T HN 0.430 nan 8.240 nan 0.000 0.514 22 P HA -0.100 nan 4.420 nan 0.000 0.218 22 P C 0.914 178.204 177.300 -0.016 0.000 1.154 22 P CA 1.551 64.658 63.100 0.012 0.000 0.872 22 P CB 0.082 31.824 31.700 0.070 0.000 0.790 23 K N -2.083 118.302 120.400 -0.026 0.000 2.354 23 K HA 0.297 4.617 4.320 0.000 0.000 0.194 23 K C 0.159 176.679 176.600 -0.133 0.000 1.045 23 K CA 0.036 56.307 56.287 -0.027 0.000 1.026 23 K CB 1.032 33.578 32.500 0.076 0.000 0.866 23 K HN -0.030 nan 8.250 nan 0.000 0.530 24 V N 0.610 120.363 119.914 -0.269 0.000 3.098 24 V HA 0.195 4.316 4.120 0.000 0.000 0.294 24 V C -1.681 174.157 176.094 -0.426 0.000 1.351 24 V CA -0.677 61.391 62.300 -0.387 0.000 0.999 24 V CB 2.464 33.924 31.823 -0.604 0.000 1.104 24 V HN 0.029 nan 8.190 nan 0.000 0.438 25 T N 6.546 120.895 114.554 -0.342 0.000 2.875 25 T HA 0.663 5.013 4.350 0.000 0.000 0.284 25 T C -0.478 173.995 174.700 -0.378 0.000 0.995 25 T CA -0.260 61.639 62.100 -0.336 0.000 1.060 25 T CB 1.050 69.781 68.868 -0.229 0.000 0.967 25 T HN 0.514 nan 8.240 nan 0.000 0.476 26 L N 2.812 123.775 121.223 -0.434 0.000 2.307 26 L HA 0.473 4.814 4.340 0.000 0.000 0.284 26 L C 1.338 178.052 176.870 -0.259 0.000 1.023 26 L CA -0.618 53.998 54.840 -0.373 0.000 0.810 26 L CB 1.610 43.351 42.059 -0.531 0.000 1.231 26 L HN 0.890 nan 8.230 nan 0.000 0.423 27 T N -3.365 111.101 114.554 -0.147 0.000 3.075 27 T HA 0.158 4.508 4.350 0.000 0.000 0.251 27 T C 0.523 175.231 174.700 0.013 0.000 0.979 27 T CA -0.121 61.898 62.100 -0.136 0.000 1.033 27 T CB 0.101 68.736 68.868 -0.388 0.000 1.104 27 T HN 0.520 nan 8.240 nan 0.000 0.473 28 H N 0.957 120.159 119.070 0.219 0.000 2.457 28 H HA 0.574 5.130 4.556 0.000 0.000 0.335 28 H C -0.487 174.995 175.328 0.255 0.000 1.115 28 H CA -0.996 55.146 56.048 0.157 0.000 1.219 28 H CB 1.487 31.268 29.762 0.032 0.000 1.471 28 H HN -0.055 nan 8.280 nan 0.000 0.491 29 R N 2.793 123.389 120.500 0.160 0.000 2.419 29 R HA 0.066 4.406 4.340 0.000 0.000 0.305 29 R C -0.934 175.508 176.300 0.237 0.000 1.242 29 R CA -0.323 55.897 56.100 0.200 0.000 1.105 29 R CB -0.406 29.814 30.300 -0.133 0.000 1.116 29 R HN 0.708 nan 8.270 nan 0.000 0.523 30 D N 1.784 122.360 120.400 0.293 0.000 2.350 30 D HA 0.076 4.716 4.640 0.000 0.000 0.249 30 D C -0.257 176.193 176.300 0.251 0.000 1.119 30 D CA 0.270 54.407 54.000 0.228 0.000 0.886 30 D CB 1.581 42.497 40.800 0.194 0.000 1.195 30 D HN 0.383 nan 8.370 nan 0.000 0.437 31 C N 3.089 122.565 119.300 0.294 0.000 2.752 31 C HA 0.351 4.811 4.460 0.000 0.000 0.360 31 C C -1.013 174.181 174.990 0.340 0.000 1.081 31 C CA -0.808 58.384 59.018 0.291 0.000 1.272 31 C CB 0.619 28.680 27.740 0.535 0.000 1.754 31 C HN 0.570 nan 8.230 nan 0.000 0.483 32 L N 5.476 126.806 121.223 0.179 0.000 2.290 32 L HA 0.679 5.019 4.340 0.000 0.000 0.284 32 L C -0.902 176.044 176.870 0.126 0.000 1.078 32 L CA 0.593 55.576 54.840 0.238 0.000 0.815 32 L CB 0.354 42.491 42.059 0.130 0.000 1.162 32 L HN 0.617 nan 8.230 nan 0.000 0.435 33 F N 5.469 125.586 119.950 0.279 0.000 2.508 33 F HA 0.555 5.082 4.527 0.000 0.000 0.325 33 F C 0.329 176.337 175.800 0.347 0.000 1.090 33 F CA -0.725 57.437 58.000 0.270 0.000 0.945 33 F CB 1.563 40.691 39.000 0.213 0.000 1.156 33 F HN 0.431 nan 8.300 nan 0.000 0.463 34 I N -0.537 120.261 120.570 0.380 0.000 2.822 34 I HA 0.682 4.852 4.170 0.000 0.000 0.312 34 I C -1.108 175.103 176.117 0.158 0.000 1.011 34 I CA -0.623 60.787 61.300 0.184 0.000 1.105 34 I CB 2.188 40.149 38.000 -0.065 0.000 1.291 34 I HN 0.613 nan 8.210 nan 0.000 0.474 35 E N 4.090 124.245 120.200 -0.075 0.000 2.274 35 E HA 0.485 4.835 4.350 0.000 0.000 0.269 35 E C -2.039 174.332 176.600 -0.382 0.000 0.891 35 E CA -0.658 55.524 56.400 -0.363 0.000 0.784 35 E CB 2.119 31.583 29.700 -0.393 0.000 1.225 35 E HN 0.717 nan 8.360 nan 0.000 0.412 36 L N 5.254 126.304 121.223 -0.289 0.000 2.325 36 L HA 0.591 4.931 4.340 0.000 0.000 0.278 36 L C -0.361 176.442 176.870 -0.110 0.000 1.023 36 L CA -0.809 53.916 54.840 -0.191 0.000 0.811 36 L CB 1.590 43.642 42.059 -0.010 0.000 1.249 36 L HN 0.534 nan 8.230 nan 0.000 0.431 37 I N 2.154 122.660 120.570 -0.106 0.000 2.418 37 I HA 0.230 4.401 4.170 0.000 0.000 0.287 37 I C -0.681 175.466 176.117 0.050 0.000 1.008 37 I CA -0.820 60.442 61.300 -0.063 0.000 1.104 37 I CB 1.870 39.790 38.000 -0.134 0.000 1.264 37 I HN 0.590 nan 8.210 nan 0.000 0.438 38 D N 3.914 124.373 120.400 0.099 0.000 2.451 38 D HA 0.056 4.696 4.640 0.000 0.000 0.259 38 D C 0.529 176.850 176.300 0.036 0.000 1.201 38 D CA -0.467 53.589 54.000 0.093 0.000 1.028 38 D CB 0.527 41.393 40.800 0.111 0.000 1.095 38 D HN 0.553 nan 8.370 nan 0.000 0.539 39 D N -1.452 118.955 120.400 0.012 0.000 2.363 39 D HA -0.076 4.564 4.640 0.000 0.000 0.226 39 D C 0.550 176.844 176.300 -0.011 0.000 1.020 39 D CA 0.440 54.438 54.000 -0.004 0.000 0.892 39 D CB -0.211 40.576 40.800 -0.020 0.000 0.900 39 D HN 0.297 nan 8.370 nan 0.000 0.531 40 K N -0.519 119.876 120.400 -0.009 0.000 2.372 40 K HA 0.393 4.714 4.320 0.000 0.000 0.200 40 K C 1.147 177.737 176.600 -0.017 0.000 1.022 40 K CA 0.350 56.629 56.287 -0.013 0.000 1.125 40 K CB 0.857 33.349 32.500 -0.015 0.000 0.855 40 K HN 0.140 nan 8.250 nan 0.000 0.524 41 G N 0.965 109.754 108.800 -0.019 0.000 2.141 41 G HA2 -0.231 3.729 3.960 0.000 0.000 0.242 41 G HA3 -0.231 3.729 3.960 0.000 0.000 0.242 41 G C -0.581 174.273 174.900 -0.076 0.000 0.982 41 G CA -0.500 44.580 45.100 -0.034 0.000 0.662 41 G HN 0.262 nan 8.290 nan 0.000 0.527 42 N N 0.746 119.383 118.700 -0.106 0.000 2.456 42 N HA 0.611 5.351 4.740 0.000 0.000 0.288 42 N C 0.149 175.383 175.510 -0.461 0.000 1.059 42 N CA 0.528 53.412 53.050 -0.277 0.000 0.946 42 N CB 1.705 40.025 38.487 -0.279 0.000 1.150 42 N HN 0.608 nan 8.380 nan 0.000 0.479 43 A N 2.677 125.165 122.820 -0.554 0.000 2.276 43 A HA 0.562 4.883 4.320 0.000 0.000 0.316 43 A C -1.354 175.789 177.584 -0.734 0.000 1.229 43 A CA -0.418 51.303 52.037 -0.527 0.000 0.851 43 A CB 0.044 18.861 19.000 -0.305 0.000 1.165 43 A HN 0.608 nan 8.150 nan 0.000 0.513 44 Y N 1.328 121.492 120.300 -0.227 0.000 2.361 44 Y HA 0.558 5.108 4.550 0.000 0.000 0.337 44 Y C -0.610 175.158 175.900 -0.221 0.000 0.965 44 Y CA -0.743 57.295 58.100 -0.103 0.000 1.091 44 Y CB 1.500 39.958 38.460 -0.003 0.000 1.182 44 Y HN 0.596 nan 8.280 nan 0.000 0.450 45 F N 1.422 121.486 119.950 0.190 0.000 2.399 45 F HA 0.726 5.254 4.527 0.000 0.000 0.334 45 F C 0.805 176.688 175.800 0.139 0.000 1.097 45 F CA -0.707 57.382 58.000 0.148 0.000 1.076 45 F CB 1.769 40.846 39.000 0.127 0.000 1.162 45 F HN 0.584 nan 8.300 nan 0.000 0.495 46 G N 1.666 110.628 108.800 0.269 0.000 2.495 46 G HA2 0.479 4.439 3.960 0.000 0.000 0.318 46 G HA3 0.479 4.439 3.960 0.000 0.000 0.318 46 G C -1.855 173.081 174.900 0.061 0.000 1.257 46 G CA -0.565 44.602 45.100 0.112 0.000 0.962 46 G HN 0.576 nan 8.290 nan 0.000 0.483 47 E N 0.788 120.936 120.200 -0.087 0.000 2.166 47 E HA 0.423 4.773 4.350 0.000 0.000 0.275 47 E C -0.710 175.728 176.600 -0.271 0.000 0.941 47 E CA -0.685 55.457 56.400 -0.430 0.000 0.784 47 E CB 1.678 31.116 29.700 -0.435 0.000 1.115 47 E HN 0.468 nan 8.360 nan 0.000 0.399 48 C N 4.556 123.672 119.300 -0.308 0.000 2.358 48 C HA 0.392 4.852 4.460 0.000 0.000 0.342 48 C C 0.989 175.829 174.990 -0.250 0.000 1.234 48 C CA -0.532 58.368 59.018 -0.196 0.000 1.969 48 C CB 0.078 27.738 27.740 -0.134 0.000 2.346 48 C HN 0.857 nan 8.230 nan 0.000 0.525 49 N N 2.458 120.995 118.700 -0.270 0.000 2.325 49 N HA 0.071 4.811 4.740 0.000 0.000 0.182 49 N C 0.662 175.745 175.510 -0.712 0.000 1.088 49 N CA 0.250 53.012 53.050 -0.480 0.000 0.879 49 N CB 0.198 38.352 38.487 -0.555 0.000 0.983 49 N HN 0.846 nan 8.380 nan 0.000 0.471 50 A N 1.124 123.674 122.820 -0.451 0.000 2.586 50 A HA 0.165 4.486 4.320 0.000 0.000 0.231 50 A C -0.134 177.182 177.584 -0.447 0.000 1.055 50 A CA 0.446 52.263 52.037 -0.367 0.000 0.756 50 A CB -0.154 18.753 19.000 -0.156 0.000 0.988 50 A HN 0.087 nan 8.150 nan 0.000 0.509 51 F N -0.631 119.300 119.950 -0.032 0.000 2.509 51 F HA 0.400 4.927 4.527 0.000 0.000 0.334 51 F C 1.563 177.449 175.800 0.142 0.000 1.060 51 F CA -0.220 57.841 58.000 0.102 0.000 0.997 51 F CB 1.182 40.286 39.000 0.173 0.000 1.271 51 F HN 0.771 nan 8.300 nan 0.000 0.488 52 Q N 0.066 120.132 119.800 0.443 0.000 2.062 52 Q HA -0.135 4.205 4.340 0.000 0.000 0.209 52 Q C 0.159 176.323 176.000 0.274 0.000 0.996 52 Q CA 2.308 58.293 55.803 0.303 0.000 0.859 52 Q CB -0.122 28.785 28.738 0.281 0.000 0.920 52 Q HN 0.811 nan 8.270 nan 0.000 0.415 53 T N -1.247 113.530 114.554 0.372 0.000 2.910 53 T HA 0.215 4.565 4.350 0.000 0.000 0.287 53 T C -0.242 174.628 174.700 0.283 0.000 1.050 53 T CA -0.346 61.941 62.100 0.312 0.000 1.011 53 T CB 1.100 70.162 68.868 0.322 0.000 1.195 53 T HN 0.277 nan 8.240 nan 0.000 0.540 54 D N 0.133 120.651 120.400 0.196 0.000 2.344 54 D HA -0.061 4.579 4.640 0.000 0.000 0.242 54 D C 1.394 177.744 176.300 0.085 0.000 1.159 54 D CA -0.514 53.544 54.000 0.097 0.000 0.859 54 D CB -0.310 40.547 40.800 0.095 0.000 0.925 54 D HN 0.802 nan 8.370 nan 0.000 0.510 55 W N -0.273 121.085 121.300 0.096 0.000 2.363 55 W HA -0.172 4.488 4.660 -0.000 0.000 0.296 55 W C 0.888 177.474 176.519 0.113 0.000 1.212 55 W CA 0.240 57.627 57.345 0.069 0.000 1.260 55 W CB -1.276 28.195 29.460 0.018 0.000 1.131 55 W HN 0.010 nan 8.180 nan 0.000 0.530 56 Y N 1.854 121.628 120.300 -0.877 0.000 2.476 56 Y HA 0.168 4.718 4.550 0.000 0.000 0.283 56 Y C -0.213 175.529 175.900 -0.264 0.000 1.109 56 Y CA 1.318 58.992 58.100 -0.709 0.000 1.246 56 Y CB 0.057 37.778 38.460 -1.232 0.000 1.068 56 Y HN -0.114 nan 8.280 nan 0.000 0.552 57 D N -2.683 117.582 120.400 -0.225 0.000 2.685 57 D HA 0.066 4.706 4.640 0.000 0.000 0.236 57 D C 0.499 176.760 176.300 -0.065 0.000 1.233 57 D CA -0.311 53.597 54.000 -0.153 0.000 0.760 57 D CB 0.355 41.087 40.800 -0.113 0.000 1.410 57 D HN 0.187 nan 8.370 nan 0.000 0.439 58 H N 1.013 120.062 119.070 -0.034 0.000 2.521 58 H HA 0.109 4.665 4.556 0.000 0.000 0.286 58 H C -0.465 174.872 175.328 0.015 0.000 1.034 58 H CA 0.589 56.635 56.048 -0.004 0.000 1.278 58 H CB 0.265 30.026 29.762 -0.002 0.000 1.386 58 H HN 0.325 nan 8.280 nan 0.000 0.567 59 E N 1.967 121.941 120.200 -0.376 0.000 2.266 59 E HA 0.276 4.626 4.350 0.000 0.000 0.277 59 E C -0.042 176.513 176.600 -0.076 0.000 1.018 59 E CA -0.273 55.999 56.400 -0.213 0.000 0.840 59 E CB 1.592 31.128 29.700 -0.274 0.000 1.082 59 E HN 0.481 nan 8.360 nan 0.000 0.395 60 T N -1.290 113.256 114.554 -0.014 0.000 2.901 60 T HA 0.370 4.720 4.350 0.000 0.000 0.293 60 T C 1.190 175.909 174.700 0.032 0.000 1.084 60 T CA -0.775 61.346 62.100 0.036 0.000 1.008 60 T CB 0.747 69.664 68.868 0.081 0.000 1.170 60 T HN 0.392 nan 8.240 nan 0.000 0.509 61 I N 0.907 121.514 120.570 0.063 0.000 2.181 61 I HA -0.270 3.900 4.170 0.000 0.000 0.247 61 I C 2.889 179.049 176.117 0.070 0.000 1.081 61 I CA 2.253 63.601 61.300 0.079 0.000 1.340 61 I CB -0.554 37.540 38.000 0.158 0.000 1.036 61 I HN 0.903 nan 8.210 nan 0.000 0.417 62 A N -0.510 122.375 122.820 0.110 0.000 1.929 62 A HA -0.184 4.136 4.320 0.000 0.000 0.216 62 A C 2.445 180.055 177.584 0.043 0.000 1.176 62 A CA 1.795 53.894 52.037 0.103 0.000 0.628 62 A CB -0.637 18.441 19.000 0.130 0.000 0.816 62 A HN 0.490 nan 8.150 nan 0.000 0.444 63 S N -0.479 115.249 115.700 0.046 0.000 2.371 63 S HA -0.091 4.379 4.470 0.000 0.000 0.224 63 S C 1.853 176.498 174.600 0.075 0.000 1.029 63 S CA 1.438 59.674 58.200 0.060 0.000 0.978 63 S CB -0.587 62.643 63.200 0.051 0.000 0.833 63 S HN 0.221 nan 8.310 nan 0.000 0.466 64 V N 2.821 122.747 119.914 0.020 0.000 2.295 64 V HA -0.131 3.989 4.120 0.000 0.000 0.246 64 V C 2.872 178.956 176.094 -0.017 0.000 1.049 64 V CA 2.077 64.380 62.300 0.004 0.000 1.024 64 V CB -0.800 31.010 31.823 -0.022 0.000 0.648 64 V HN 0.519 nan 8.190 nan 0.000 0.447 65 K N -0.307 120.006 120.400 -0.145 0.000 2.113 65 K HA -0.280 4.040 4.320 0.000 0.000 0.208 65 K C 2.229 178.646 176.600 -0.305 0.000 1.047 65 K CA 2.108 58.110 56.287 -0.475 0.000 0.928 65 K CB -0.556 31.419 32.500 -0.874 0.000 0.716 65 K HN 0.708 nan 8.250 nan 0.000 0.446 66 H N 0.148 119.115 119.070 -0.172 0.000 2.357 66 H HA -0.058 4.499 4.556 0.000 0.000 0.301 66 H C 1.933 177.291 175.328 0.050 0.000 1.082 66 H CA 1.608 57.628 56.048 -0.048 0.000 1.342 66 H CB 0.214 29.968 29.762 -0.013 0.000 1.389 66 H HN -0.001 nan 8.280 nan 0.000 0.511 67 V N 1.403 121.309 119.914 -0.013 0.000 2.453 67 V HA -0.210 3.910 4.120 0.000 0.000 0.247 67 V C 2.835 178.983 176.094 0.091 0.000 1.048 67 V CA 1.471 63.768 62.300 -0.005 0.000 1.049 67 V CB -0.390 31.477 31.823 0.074 0.000 0.672 67 V HN 0.352 nan 8.190 nan 0.000 0.457 68 I N -0.339 120.323 120.570 0.154 0.000 2.233 68 I HA -0.212 3.959 4.170 0.000 0.000 0.243 68 I C 2.543 178.923 176.117 0.438 0.000 1.093 68 I CA 1.481 62.960 61.300 0.297 0.000 1.380 68 I CB -0.498 37.688 38.000 0.311 0.000 1.067 68 I HN 0.329 nan 8.210 nan 0.000 0.413 69 E N 0.532 121.005 120.200 0.454 0.000 2.164 69 E HA -0.367 3.983 4.350 0.000 0.000 0.206 69 E C 2.122 178.871 176.600 0.248 0.000 1.032 69 E CA 2.015 58.642 56.400 0.379 0.000 0.832 69 E CB -0.017 29.802 29.700 0.197 0.000 0.742 69 E HN 0.401 nan 8.360 nan 0.000 0.460 70 Q N -1.387 118.478 119.800 0.108 0.000 2.354 70 Q HA -0.072 4.268 4.340 0.000 0.000 0.203 70 Q C 1.360 177.430 176.000 0.118 0.000 0.933 70 Q CA 0.732 56.558 55.803 0.039 0.000 0.901 70 Q CB -0.088 28.581 28.738 -0.114 0.000 1.007 70 Q HN 0.423 nan 8.270 nan 0.000 0.495 71 W N -0.647 120.679 121.300 0.044 0.000 2.418 71 W HA -0.125 4.536 4.660 0.001 0.000 0.292 71 W C 1.418 178.004 176.519 0.112 0.000 1.213 71 W CA 0.822 58.201 57.345 0.056 0.000 1.283 71 W CB -0.251 29.241 29.460 0.053 0.000 1.119 71 W HN 0.202 nan 8.180 nan 0.000 0.542 72 F N 1.936 121.917 119.950 0.052 0.000 2.134 72 F HA -0.165 4.362 4.527 0.000 0.000 0.299 72 F C 2.274 177.932 175.800 -0.236 0.000 1.097 72 F CA 2.193 60.099 58.000 -0.158 0.000 1.264 72 F CB -0.700 38.340 39.000 0.067 0.000 1.001 72 F HN -0.173 nan 8.300 nan 0.000 0.479 73 E N -0.037 120.045 120.200 -0.196 0.000 2.110 73 E HA -0.241 4.109 4.350 0.000 0.000 0.193 73 E C 1.825 178.247 176.600 -0.296 0.000 0.988 73 E CA 1.532 57.765 56.400 -0.277 0.000 0.804 73 E CB -0.564 29.079 29.700 -0.096 0.000 0.745 73 E HN 0.472 nan 8.360 nan 0.000 0.458 74 D N 0.170 120.406 120.400 -0.273 0.000 2.269 74 D HA -0.068 4.572 4.640 0.000 0.000 0.208 74 D C 1.103 177.186 176.300 -0.363 0.000 0.963 74 D CA 0.778 54.620 54.000 -0.263 0.000 0.864 74 D CB 0.095 40.776 40.800 -0.197 0.000 0.936 74 D HN 0.056 nan 8.370 nan 0.000 0.505 75 N N -0.295 118.066 118.700 -0.564 0.000 2.159 75 N HA 0.026 4.766 4.740 0.000 0.000 0.217 75 N C -0.095 175.139 175.510 -0.460 0.000 1.223 75 N CA -0.196 52.500 53.050 -0.591 0.000 0.896 75 N CB 0.854 38.727 38.487 -1.024 0.000 1.064 75 N HN 0.259 nan 8.380 nan 0.000 0.518 76 R N 1.821 121.986 120.500 -0.558 0.000 2.590 76 R HA 0.113 4.453 4.340 0.000 0.000 0.274 76 R C -0.075 176.072 176.300 -0.256 0.000 1.061 76 R CA 0.118 55.913 56.100 -0.507 0.000 1.081 76 R CB 0.040 29.721 30.300 -1.032 0.000 0.984 76 R HN -0.048 nan 8.270 nan 0.000 0.448 77 N N 0.422 119.048 118.700 -0.123 0.000 2.693 77 N HA -0.186 4.554 4.740 0.000 0.000 0.249 77 N C -1.085 174.399 175.510 -0.043 0.000 1.119 77 N CA 1.243 54.254 53.050 -0.064 0.000 0.717 77 N CB -0.726 37.715 38.487 -0.078 0.000 1.071 77 N HN 0.676 nan 8.380 nan 0.000 0.555 78 K N 0.715 121.110 120.400 -0.008 0.000 2.234 78 K HA 0.247 4.567 4.320 0.000 0.000 0.282 78 K C 0.227 176.895 176.600 0.114 0.000 1.039 78 K CA -0.175 56.142 56.287 0.049 0.000 0.928 78 K CB 1.042 33.577 32.500 0.057 0.000 1.039 78 K HN -0.022 nan 8.250 nan 0.000 0.470 79 S N 3.406 119.138 115.700 0.054 0.000 2.510 79 S HA 0.280 4.751 4.470 0.000 0.000 0.279 79 S C -0.851 173.829 174.600 0.132 0.000 1.284 79 S CA -0.511 57.688 58.200 -0.001 0.000 1.059 79 S CB -0.137 63.055 63.200 -0.014 0.000 0.901 79 S HN 0.405 nan 8.310 nan 0.000 0.491 80 F N 2.277 122.266 119.950 0.064 0.000 2.569 80 F HA 0.657 5.184 4.527 0.000 0.000 0.312 80 F C 0.501 176.377 175.800 0.126 0.000 1.109 80 F CA -0.947 57.102 58.000 0.082 0.000 0.919 80 F CB 1.020 40.078 39.000 0.096 0.000 1.211 80 F HN 0.348 nan 8.300 nan 0.000 0.446 81 E N 1.110 121.446 120.200 0.227 0.000 2.045 81 E HA 0.048 4.398 4.350 0.000 0.000 0.190 81 E C 0.686 177.429 176.600 0.238 0.000 0.968 81 E CA 1.417 57.908 56.400 0.153 0.000 0.813 81 E CB -0.110 29.643 29.700 0.089 0.000 0.780 81 E HN 0.785 nan 8.360 nan 0.000 0.455 82 T N -2.338 112.292 114.554 0.126 0.000 2.949 82 T HA 0.223 4.573 4.350 0.000 0.000 0.287 82 T C 0.882 175.246 174.700 -0.559 0.000 1.034 82 T CA -0.775 61.272 62.100 -0.090 0.000 1.018 82 T CB 1.192 70.017 68.868 -0.071 0.000 1.135 82 T HN -0.020 nan 8.240 nan 0.000 0.532 83 Y N 0.655 120.238 120.300 -1.196 0.000 2.128 83 Y HA -0.133 4.417 4.550 0.000 0.000 0.284 83 Y C 2.540 178.172 175.900 -0.447 0.000 1.154 83 Y CA 2.329 59.750 58.100 -1.132 0.000 1.149 83 Y CB -0.492 37.549 38.460 -0.698 0.000 0.976 83 Y HN 0.953 nan 8.280 nan 0.000 0.505 84 E N -0.340 119.645 120.200 -0.358 0.000 2.097 84 E HA -0.280 4.071 4.350 0.000 0.000 0.196 84 E C 2.251 178.708 176.600 -0.239 0.000 1.000 84 E CA 1.308 57.532 56.400 -0.293 0.000 0.804 84 E CB -0.346 29.270 29.700 -0.139 0.000 0.740 84 E HN 0.575 nan 8.360 nan 0.000 0.454 85 A N 0.841 123.561 122.820 -0.166 0.000 1.898 85 A HA -0.055 4.265 4.320 0.000 0.000 0.216 85 A C 2.348 179.847 177.584 -0.143 0.000 1.181 85 A CA 1.620 53.611 52.037 -0.077 0.000 0.620 85 A CB -0.638 18.393 19.000 0.052 0.000 0.819 85 A HN 0.398 nan 8.150 nan 0.000 0.442 86 A N -0.180 122.496 122.820 -0.241 0.000 1.902 86 A HA -0.027 4.293 4.320 0.000 0.000 0.217 86 A C 2.133 179.529 177.584 -0.313 0.000 1.181 86 A CA 1.466 53.246 52.037 -0.428 0.000 0.623 86 A CB -0.575 18.253 19.000 -0.288 0.000 0.818 86 A HN 0.470 nan 8.150 nan 0.000 0.443 87 L N -0.396 120.609 121.223 -0.363 0.000 2.141 87 L HA -0.175 4.165 4.340 0.000 0.000 0.209 87 L C 2.482 179.241 176.870 -0.186 0.000 1.094 87 L CA 1.734 56.383 54.840 -0.319 0.000 0.763 87 L CB -0.411 41.376 42.059 -0.454 0.000 0.908 87 L HN 0.599 nan 8.230 nan 0.000 0.437 88 K N 0.937 121.245 120.400 -0.154 0.000 2.362 88 K HA -0.097 4.223 4.320 0.000 0.000 0.200 88 K C 1.618 178.202 176.600 -0.026 0.000 1.046 88 K CA 1.223 57.461 56.287 -0.082 0.000 0.952 88 K CB -0.296 32.163 32.500 -0.069 0.000 0.753 88 K HN 0.289 nan 8.250 nan 0.000 0.466 89 L N 1.003 122.222 121.223 -0.007 0.000 2.478 89 L HA 0.033 4.373 4.340 0.000 0.000 0.223 89 L C 1.400 178.449 176.870 0.299 0.000 1.140 89 L CA 0.104 55.026 54.840 0.137 0.000 0.842 89 L CB -0.079 42.071 42.059 0.152 0.000 0.953 89 L HN 0.192 nan 8.230 nan 0.000 0.452 90 V N -6.141 113.814 119.914 0.069 0.000 3.214 90 V HA 0.217 4.338 4.120 0.000 0.000 0.330 90 V C 1.098 177.165 176.094 -0.046 0.000 1.403 90 V CA -0.193 62.077 62.300 -0.051 0.000 1.143 90 V CB -0.075 31.583 31.823 -0.274 0.000 1.098 90 V HN 0.065 nan 8.190 nan 0.000 0.463 91 D N 2.663 123.057 120.400 -0.011 0.000 2.123 91 D HA -0.163 4.477 4.640 0.000 0.000 0.196 91 D C 2.408 178.713 176.300 0.008 0.000 0.992 91 D CA 2.279 56.271 54.000 -0.012 0.000 0.833 91 D CB -0.109 40.686 40.800 -0.008 0.000 0.954 91 D HN 0.740 nan 8.370 nan 0.000 0.455 92 S N -0.141 115.584 115.700 0.042 0.000 2.515 92 S HA -0.023 4.447 4.470 0.000 0.000 0.231 92 S C 1.784 176.414 174.600 0.050 0.000 0.987 92 S CA 0.249 58.481 58.200 0.055 0.000 0.936 92 S CB -0.358 62.893 63.200 0.086 0.000 0.766 92 S HN 0.247 nan 8.310 nan 0.000 0.528 93 L N 0.658 121.893 121.223 0.021 0.000 2.653 93 L HA 0.323 4.663 4.340 0.000 0.000 0.231 93 L C 2.238 179.099 176.870 -0.014 0.000 1.153 93 L CA 0.104 54.939 54.840 -0.007 0.000 0.933 93 L CB -0.363 41.645 42.059 -0.085 0.000 1.175 93 L HN 0.320 nan 8.230 nan 0.000 0.473 94 E N 1.798 121.995 120.200 -0.006 0.000 2.118 94 E HA -0.249 4.101 4.350 0.000 0.000 0.195 94 E C 1.688 178.296 176.600 0.014 0.000 0.992 94 E CA 1.736 58.132 56.400 -0.007 0.000 0.804 94 E CB 0.099 29.795 29.700 -0.007 0.000 0.741 94 E HN 0.727 nan 8.360 nan 0.000 0.458 95 N N -0.818 117.901 118.700 0.031 0.000 2.521 95 N HA -0.080 4.660 4.740 0.000 0.000 0.188 95 N C -0.119 175.453 175.510 0.103 0.000 1.146 95 N CA 0.996 54.081 53.050 0.059 0.000 0.893 95 N CB 0.291 38.809 38.487 0.051 0.000 0.975 95 N HN -0.106 nan 8.380 nan 0.000 0.451 96 T N -2.746 111.848 114.554 0.066 0.000 3.401 96 T HA 0.348 4.698 4.350 0.000 0.000 0.341 96 T C -2.124 172.579 174.700 0.005 0.000 1.674 96 T CA -1.864 60.268 62.100 0.053 0.000 1.600 96 T CB 1.470 70.366 68.868 0.046 0.000 0.974 96 T HN -0.086 nan 8.240 nan 0.000 0.672 97 P HA -0.033 nan 4.420 nan 0.000 0.218 97 P C 1.644 178.945 177.300 0.002 0.000 1.149 97 P CA 0.855 63.955 63.100 0.000 0.000 0.817 97 P CB 0.049 31.761 31.700 0.019 0.000 0.785 98 A N 0.541 123.365 122.820 0.005 0.000 1.930 98 A HA 0.018 4.338 4.320 0.000 0.000 0.217 98 A C 2.470 180.029 177.584 -0.042 0.000 1.175 98 A CA 1.906 53.943 52.037 -0.001 0.000 0.627 98 A CB -1.415 17.561 19.000 -0.040 0.000 0.815 98 A HN 0.227 nan 8.150 nan 0.000 0.443 99 A N -0.423 122.367 122.820 -0.050 0.000 1.873 99 A HA -0.108 4.212 4.320 0.000 0.000 0.215 99 A C 2.243 179.751 177.584 -0.127 0.000 1.186 99 A CA 1.504 53.501 52.037 -0.067 0.000 0.616 99 A CB -0.527 18.448 19.000 -0.042 0.000 0.823 99 A HN 0.501 nan 8.150 nan 0.000 0.442 100 R N -0.393 120.030 120.500 -0.129 0.000 2.094 100 R HA -0.202 4.138 4.340 0.000 0.000 0.239 100 R C 2.335 178.539 176.300 -0.160 0.000 1.137 100 R CA 1.698 57.693 56.100 -0.175 0.000 0.943 100 R CB -0.454 29.771 30.300 -0.124 0.000 0.850 100 R HN 0.466 nan 8.270 nan 0.000 0.433 101 A N -0.264 122.497 122.820 -0.098 0.000 1.972 101 A HA -0.143 4.177 4.320 0.000 0.000 0.219 101 A C 2.124 179.645 177.584 -0.105 0.000 1.169 101 A CA 2.044 54.032 52.037 -0.081 0.000 0.635 101 A CB -0.688 18.300 19.000 -0.020 0.000 0.810 101 A HN 0.481 nan 8.150 nan 0.000 0.446 102 T N 0.211 114.700 114.554 -0.108 0.000 2.777 102 T HA -0.069 4.281 4.350 0.000 0.000 0.266 102 T C 1.797 176.417 174.700 -0.133 0.000 1.040 102 T CA 1.515 63.550 62.100 -0.108 0.000 1.141 102 T CB -0.346 68.473 68.868 -0.082 0.000 0.868 102 T HN 0.449 nan 8.240 nan 0.000 0.444 103 I N 0.714 121.164 120.570 -0.200 0.000 2.233 103 I HA -0.112 4.058 4.170 0.000 0.000 0.243 103 I C 2.493 178.497 176.117 -0.188 0.000 1.093 103 I CA 0.729 61.866 61.300 -0.273 0.000 1.380 103 I CB -0.449 37.205 38.000 -0.578 0.000 1.067 103 I HN 0.051 nan 8.210 nan 0.000 0.413 104 V N 0.758 120.570 119.914 -0.170 0.000 2.380 104 V HA -0.378 3.742 4.120 0.000 0.000 0.251 104 V C 2.488 178.558 176.094 -0.040 0.000 1.063 104 V CA 2.257 64.517 62.300 -0.067 0.000 1.055 104 V CB -0.568 31.216 31.823 -0.064 0.000 0.657 104 V HN 0.489 nan 8.190 nan 0.000 0.455 105 M N -0.232 119.272 119.600 -0.160 0.000 2.149 105 M HA -0.204 4.276 4.480 0.000 0.000 0.261 105 M C 2.067 178.235 176.300 -0.221 0.000 1.064 105 M CA 2.284 57.373 55.300 -0.350 0.000 1.102 105 M CB -0.232 32.146 32.600 -0.370 0.000 1.369 105 M HN 0.367 nan 8.290 nan 0.000 0.408 106 A N 0.412 123.193 122.820 -0.066 0.000 1.872 106 A HA -0.068 4.252 4.320 0.000 0.000 0.214 106 A C 1.956 179.571 177.584 0.051 0.000 1.187 106 A CA 1.221 53.280 52.037 0.037 0.000 0.614 106 A CB -0.915 18.108 19.000 0.038 0.000 0.826 106 A HN 0.569 nan 8.150 nan 0.000 0.442 107 L N -1.943 119.337 121.223 0.095 0.000 2.083 107 L HA -0.211 4.129 4.340 0.000 0.000 0.209 107 L C 2.585 179.691 176.870 0.393 0.000 1.083 107 L CA 1.810 56.792 54.840 0.237 0.000 0.752 107 L CB -0.719 41.483 42.059 0.238 0.000 0.899 107 L HN 0.598 nan 8.230 nan 0.000 0.433 108 Y N 1.198 121.629 120.300 0.219 0.000 2.165 108 Y HA -0.324 4.226 4.550 0.000 0.000 0.286 108 Y C 2.639 178.644 175.900 0.176 0.000 1.155 108 Y CA 1.789 59.964 58.100 0.124 0.000 1.164 108 Y CB -0.158 38.271 38.460 -0.052 0.000 0.978 108 Y HN 0.206 nan 8.280 nan 0.000 0.513 109 Q N -0.608 119.336 119.800 0.240 0.000 2.437 109 Q HA -0.121 4.219 4.340 0.000 0.000 0.210 109 Q C 1.836 177.756 176.000 -0.132 0.000 0.972 109 Q CA 1.167 57.091 55.803 0.203 0.000 0.903 109 Q CB -0.091 28.857 28.738 0.350 0.000 0.967 109 Q HN 0.607 nan 8.270 nan 0.000 0.486 110 M N -1.325 118.040 119.600 -0.392 0.000 2.558 110 M HA 0.040 4.521 4.480 0.000 0.000 0.255 110 M C 0.212 176.049 176.300 -0.772 0.000 1.113 110 M CA 0.946 55.765 55.300 -0.802 0.000 1.097 110 M CB 0.541 32.639 32.600 -0.838 0.000 1.426 110 M HN 0.124 nan 8.290 nan 0.000 0.488 111 F N -2.200 117.612 119.950 -0.231 0.000 2.915 111 F HA 0.254 4.781 4.527 0.000 0.000 0.347 111 F C -0.145 175.245 175.800 -0.683 0.000 1.104 111 F CA -0.517 57.250 58.000 -0.390 0.000 1.126 111 F CB 0.463 39.205 39.000 -0.430 0.000 1.145 111 F HN -0.016 nan 8.300 nan 0.000 0.541 112 H N -1.065 117.875 119.070 -0.216 0.000 2.851 112 H HA 0.598 5.155 4.556 0.000 0.000 0.372 112 H C -0.628 174.677 175.328 -0.038 0.000 1.158 112 H CA -1.332 54.577 56.048 -0.232 0.000 1.159 112 H CB 1.983 31.365 29.762 -0.633 0.000 1.757 112 H HN -0.161 nan 8.280 nan 0.000 0.546 113 V N 0.757 120.756 119.914 0.142 0.000 2.785 113 V HA 0.410 4.530 4.120 0.000 0.000 0.300 113 V C -0.128 176.116 176.094 0.250 0.000 1.062 113 V CA -0.789 61.609 62.300 0.164 0.000 1.029 113 V CB 0.893 32.787 31.823 0.118 0.000 1.024 113 V HN 0.530 nan 8.190 nan 0.000 0.477 114 L N 5.418 126.794 121.223 0.255 0.000 2.276 114 L HA 0.486 4.827 4.340 0.000 0.000 0.286 114 L C -1.951 175.114 176.870 0.324 0.000 1.024 114 L CA -1.616 53.432 54.840 0.346 0.000 0.826 114 L CB 1.553 43.772 42.059 0.266 0.000 1.211 114 L HN 0.577 nan 8.230 nan 0.000 0.422 115 P HA 0.134 nan 4.420 nan 0.000 0.272 115 P C -0.506 177.043 177.300 0.416 0.000 1.240 115 P CA -0.345 62.970 63.100 0.358 0.000 0.791 115 P CB 1.076 32.982 31.700 0.343 0.000 0.978 116 S N 0.460 116.327 115.700 0.278 0.000 2.525 116 S HA 0.772 5.242 4.470 0.000 0.000 0.290 116 S C -0.254 174.498 174.600 0.254 0.000 1.152 116 S CA -0.257 58.040 58.200 0.162 0.000 1.072 116 S CB -0.055 63.191 63.200 0.078 0.000 1.027 116 S HN 0.516 nan 8.310 nan 0.000 0.500 117 F N -1.004 119.035 119.950 0.149 0.000 2.807 117 F HA 0.742 5.269 4.527 -0.000 0.000 0.316 117 F C -0.782 175.115 175.800 0.162 0.000 1.162 117 F CA -1.201 56.867 58.000 0.113 0.000 0.910 117 F CB 0.689 39.721 39.000 0.055 0.000 1.314 117 F HN 0.476 nan 8.300 nan 0.000 0.454 118 S N 0.720 116.651 115.700 0.385 0.000 2.568 118 S HA 0.916 5.386 4.470 0.000 0.000 0.293 118 S C -1.047 173.782 174.600 0.382 0.000 1.089 118 S CA -0.237 58.155 58.200 0.321 0.000 0.945 118 S CB 1.610 64.906 63.200 0.160 0.000 1.077 118 S HN 1.797 nan 8.310 nan 0.000 0.485 119 V N -0.933 119.196 119.914 0.359 0.000 2.864 119 V HA 0.965 5.086 4.120 0.000 0.000 0.314 119 V C 0.294 176.519 176.094 0.217 0.000 1.073 119 V CA -1.127 61.329 62.300 0.261 0.000 0.956 119 V CB 0.910 32.886 31.823 0.256 0.000 1.023 119 V HN 1.401 nan 8.190 nan 0.000 0.435 120 A N 2.700 125.624 122.820 0.174 0.000 2.488 120 A HA 0.420 4.740 4.320 0.000 0.000 0.249 120 A C -0.424 177.294 177.584 0.223 0.000 1.083 120 A CA -0.023 52.118 52.037 0.172 0.000 0.768 120 A CB -0.306 18.778 19.000 0.140 0.000 1.017 120 A HN 1.242 nan 8.150 nan 0.000 0.496 121 Y N 2.511 122.852 120.300 0.067 0.000 2.496 121 Y HA 0.417 4.968 4.550 0.001 0.000 0.334 121 Y C 0.718 176.643 175.900 0.042 0.000 1.080 121 Y CA -0.326 57.801 58.100 0.044 0.000 1.355 121 Y CB 0.408 38.872 38.460 0.007 0.000 1.193 121 Y HN 0.630 nan 8.280 nan 0.000 0.523 122 G N 5.595 114.322 108.800 -0.121 0.000 2.415 122 G HA2 0.601 4.562 3.960 0.000 0.000 0.317 122 G HA3 0.601 4.562 3.960 0.000 0.000 0.317 122 G C -1.005 173.559 174.900 -0.560 0.000 1.152 122 G CA -0.357 44.573 45.100 -0.284 0.000 0.956 122 G HN 0.957 nan 8.290 nan 0.000 0.458 123 A N 2.487 124.837 122.820 -0.784 0.000 2.327 123 A HA 0.777 5.097 4.320 0.000 0.000 0.283 123 A C 0.540 177.960 177.584 -0.273 0.000 1.127 123 A CA -0.318 51.346 52.037 -0.620 0.000 0.810 123 A CB 1.205 19.854 19.000 -0.585 0.000 1.066 123 A HN 0.819 nan 8.150 nan 0.000 0.492 124 T N 0.577 115.033 114.554 -0.163 0.000 2.824 124 T HA 0.612 4.962 4.350 0.000 0.000 0.280 124 T C -0.272 174.421 174.700 -0.011 0.000 0.995 124 T CA 0.042 62.104 62.100 -0.064 0.000 1.009 124 T CB 0.816 69.687 68.868 0.005 0.000 0.955 124 T HN 1.370 nan 8.240 nan 0.000 0.452 125 A N 3.614 126.424 122.820 -0.016 0.000 2.258 125 A HA 0.581 4.901 4.320 0.000 0.000 0.316 125 A C 1.241 178.842 177.584 0.029 0.000 1.279 125 A CA -0.263 51.775 52.037 0.000 0.000 0.876 125 A CB 0.710 19.676 19.000 -0.056 0.000 1.170 125 A HN 1.041 nan 8.150 nan 0.000 0.520 126 S N 2.939 118.674 115.700 0.059 0.000 2.317 126 S HA 0.339 4.809 4.470 0.000 0.000 0.212 126 S C 1.035 175.653 174.600 0.030 0.000 1.030 126 S CA 0.717 58.956 58.200 0.065 0.000 0.970 126 S CB -0.464 62.783 63.200 0.078 0.000 0.928 126 S HN 1.408 nan 8.310 nan 0.000 0.451 127 G N 0.525 109.333 108.800 0.013 0.000 2.730 127 G HA2 0.610 4.570 3.960 0.000 0.000 0.289 127 G HA3 0.610 4.570 3.960 0.000 0.000 0.289 127 G C -1.458 173.434 174.900 -0.015 0.000 1.341 127 G CA -0.798 44.300 45.100 -0.004 0.000 0.932 127 G HN 0.245 nan 8.290 nan 0.000 0.481 128 L N 1.863 123.070 121.223 -0.026 0.000 2.265 128 L HA 0.613 4.954 4.340 0.000 0.000 0.288 128 L C 0.656 177.511 176.870 -0.026 0.000 1.058 128 L CA -0.212 54.605 54.840 -0.038 0.000 0.809 128 L CB 0.127 42.148 42.059 -0.064 0.000 1.179 128 L HN 0.818 nan 8.230 nan 0.000 0.429 129 S N 2.289 117.975 115.700 -0.024 0.000 2.776 129 S HA 0.453 4.923 4.470 0.000 0.000 0.292 129 S C 0.377 174.967 174.600 -0.016 0.000 1.187 129 S CA -0.736 57.455 58.200 -0.016 0.000 0.834 129 S CB 1.524 64.716 63.200 -0.013 0.000 1.199 129 S HN 0.447 nan 8.310 nan 0.000 0.514 130 N N 0.741 119.435 118.700 -0.011 0.000 2.376 130 N HA 0.086 4.826 4.740 0.000 0.000 0.177 130 N C 1.564 177.072 175.510 -0.005 0.000 1.024 130 N CA 0.985 54.029 53.050 -0.009 0.000 0.893 130 N CB -0.166 38.318 38.487 -0.006 0.000 0.980 130 N HN 0.750 nan 8.380 nan 0.000 0.439 131 K N 0.306 120.703 120.400 -0.005 0.000 2.057 131 K HA -0.129 4.191 4.320 0.000 0.000 0.206 131 K C 1.970 178.570 176.600 0.001 0.000 1.050 131 K CA 1.058 57.343 56.287 -0.003 0.000 0.935 131 K CB -0.174 32.322 32.500 -0.008 0.000 0.715 131 K HN 0.009 nan 8.250 nan 0.000 0.439 132 Q N 1.237 121.036 119.800 -0.002 0.000 2.096 132 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 132 Q C 1.957 177.959 176.000 0.004 0.000 0.982 132 Q CA 1.417 57.222 55.803 0.003 0.000 0.850 132 Q CB -0.158 28.577 28.738 -0.005 0.000 0.901 132 Q HN 0.328 nan 8.270 nan 0.000 0.422 133 L N 0.415 121.633 121.223 -0.007 0.000 2.109 133 L HA -0.059 4.281 4.340 0.000 0.000 0.207 133 L C 2.114 178.995 176.870 0.018 0.000 1.086 133 L CA 1.534 56.368 54.840 -0.011 0.000 0.760 133 L CB -0.365 41.678 42.059 -0.026 0.000 0.910 133 L HN 0.218 nan 8.230 nan 0.000 0.437 134 E N -1.413 118.799 120.200 0.019 0.000 2.274 134 E HA -0.113 4.237 4.350 0.000 0.000 0.194 134 E C 2.326 178.950 176.600 0.039 0.000 0.996 134 E CA 0.797 57.215 56.400 0.031 0.000 0.840 134 E CB -0.060 29.651 29.700 0.020 0.000 0.772 134 E HN 0.335 nan 8.360 nan 0.000 0.491 135 S N 0.577 116.300 115.700 0.038 0.000 2.368 135 S HA -0.065 4.405 4.470 0.000 0.000 0.225 135 S C 1.981 176.626 174.600 0.074 0.000 1.030 135 S CA 0.691 58.922 58.200 0.052 0.000 0.999 135 S CB -0.026 63.208 63.200 0.056 0.000 0.844 135 S HN 0.156 nan 8.310 nan 0.000 0.459 136 L N 0.633 121.903 121.223 0.078 0.000 2.313 136 L HA 0.088 4.428 4.340 0.000 0.000 0.214 136 L C 2.463 179.456 176.870 0.205 0.000 1.119 136 L CA 0.802 55.710 54.840 0.114 0.000 0.809 136 L CB -0.261 41.834 42.059 0.060 0.000 0.933 136 L HN 0.187 nan 8.230 nan 0.000 0.449 137 K N 0.204 120.712 120.400 0.181 0.000 2.097 137 K HA -0.111 4.209 4.320 0.000 0.000 0.205 137 K C 2.243 178.894 176.600 0.084 0.000 1.050 137 K CA 1.273 57.689 56.287 0.215 0.000 0.938 137 K CB -0.104 32.483 32.500 0.144 0.000 0.718 137 K HN 0.308 nan 8.250 nan 0.000 0.442 138 A N 0.655 123.504 122.820 0.049 0.000 1.872 138 A HA -0.133 4.188 4.320 0.000 0.000 0.214 138 A C 2.204 179.777 177.584 -0.019 0.000 1.187 138 A CA 2.054 54.098 52.037 0.011 0.000 0.614 138 A CB -1.011 17.999 19.000 0.018 0.000 0.826 138 A HN 0.469 nan 8.150 nan 0.000 0.442 139 T N -2.797 111.762 114.554 0.009 0.000 2.904 139 T HA -0.023 4.327 4.350 0.000 0.000 0.267 139 T C 0.775 175.451 174.700 -0.040 0.000 1.059 139 T CA 1.004 63.122 62.100 0.030 0.000 1.137 139 T CB -0.492 68.480 68.868 0.174 0.000 0.879 139 T HN 0.440 nan 8.240 nan 0.000 0.467 140 K N 1.910 122.177 120.400 -0.222 0.000 3.689 140 K HA -0.110 4.211 4.320 0.000 0.000 0.276 140 K C -2.560 173.818 176.600 -0.370 0.000 0.932 140 K CA 0.222 56.113 56.287 -0.660 0.000 0.758 140 K CB -1.002 31.108 32.500 -0.650 0.000 1.500 140 K HN 0.494 nan 8.250 nan 0.000 0.448 141 P HA -0.009 nan 4.420 nan 0.000 0.274 141 P C 0.824 178.142 177.300 0.029 0.000 1.237 141 P CA -0.081 62.974 63.100 -0.076 0.000 0.793 141 P CB 1.155 32.645 31.700 -0.350 0.000 0.977 142 T N -1.541 113.047 114.554 0.057 0.000 3.014 142 T HA 0.032 4.382 4.350 0.000 0.000 0.263 142 T C 0.880 175.687 174.700 0.178 0.000 1.078 142 T CA 0.434 62.627 62.100 0.155 0.000 1.135 142 T CB 0.137 69.086 68.868 0.135 0.000 0.895 142 T HN 0.326 nan 8.240 nan 0.000 0.480 143 R N 0.679 121.215 120.500 0.061 0.000 2.628 143 R HA 0.632 4.972 4.340 0.000 0.000 0.288 143 R C -1.813 174.434 176.300 -0.088 0.000 0.980 143 R CA -0.942 55.183 56.100 0.042 0.000 0.891 143 R CB 1.451 31.747 30.300 -0.006 0.000 1.188 143 R HN 0.360 nan 8.270 nan 0.000 0.450 144 I N 3.273 123.807 120.570 -0.060 0.000 2.433 144 I HA 0.366 4.536 4.170 0.000 0.000 0.292 144 I C 0.075 176.113 176.117 -0.133 0.000 1.001 144 I CA -0.738 60.435 61.300 -0.213 0.000 1.119 144 I CB 2.120 39.833 38.000 -0.479 0.000 1.289 144 I HN 0.299 nan 8.210 nan 0.000 0.438 145 K N 5.911 126.228 120.400 -0.137 0.000 2.213 145 K HA 0.540 4.860 4.320 0.000 0.000 0.270 145 K C -1.564 174.996 176.600 -0.067 0.000 1.002 145 K CA -0.664 55.563 56.287 -0.100 0.000 0.868 145 K CB 1.227 33.683 32.500 -0.072 0.000 1.093 145 K HN 0.360 nan 8.250 nan 0.000 0.454 146 L N 4.019 125.213 121.223 -0.049 0.000 2.322 146 L HA 0.386 4.726 4.340 0.000 0.000 0.281 146 L C -0.517 176.364 176.870 0.019 0.000 1.014 146 L CA -0.545 54.279 54.840 -0.028 0.000 0.815 146 L CB 1.423 43.454 42.059 -0.047 0.000 1.247 146 L HN 0.551 nan 8.230 nan 0.000 0.421 147 K N 2.952 123.374 120.400 0.037 0.000 2.382 147 K HA 0.041 4.362 4.320 0.000 0.000 0.275 147 K C -0.472 176.194 176.600 0.110 0.000 1.009 147 K CA 0.129 56.468 56.287 0.088 0.000 0.970 147 K CB 0.426 32.974 32.500 0.081 0.000 0.934 147 K HN 0.485 nan 8.250 nan 0.000 0.479 148 W N 3.391 124.684 121.300 -0.010 0.000 2.251 148 W HA 0.064 4.724 4.660 -0.001 0.000 0.327 148 W C -0.921 175.599 176.519 0.001 0.000 1.361 148 W CA 0.506 57.845 57.345 -0.011 0.000 1.234 148 W CB 0.636 30.083 29.460 -0.020 0.000 1.212 148 W HN 0.424 nan 8.180 nan 0.000 0.557 149 T N 7.441 121.766 114.554 -0.382 0.000 2.903 149 T HA 0.201 4.551 4.350 0.000 0.000 0.299 149 T C -1.813 172.595 174.700 -0.486 0.000 1.093 149 T CA -1.030 60.937 62.100 -0.223 0.000 1.002 149 T CB 2.265 71.048 68.868 -0.140 0.000 1.127 149 T HN 0.113 nan 8.240 nan 0.000 0.488 150 P HA -0.124 nan 4.420 nan 0.000 0.218 150 P C 1.011 178.198 177.300 -0.188 0.000 1.146 150 P CA 1.117 64.144 63.100 -0.121 0.000 0.820 150 P CB 0.221 31.922 31.700 0.002 0.000 0.778 151 Q N -1.288 118.409 119.800 -0.171 0.000 2.225 151 Q HA 0.105 4.445 4.340 0.000 0.000 0.222 151 Q C 1.567 177.473 176.000 -0.157 0.000 0.887 151 Q CA -0.157 55.578 55.803 -0.112 0.000 0.958 151 Q CB -0.504 28.219 28.738 -0.026 0.000 1.058 151 Q HN 0.306 nan 8.270 nan 0.000 0.459 152 I N 0.220 120.582 120.570 -0.347 0.000 2.226 152 I HA -0.263 3.907 4.170 0.000 0.000 0.245 152 I C 1.761 177.737 176.117 -0.235 0.000 1.100 152 I CA 1.360 62.427 61.300 -0.389 0.000 1.374 152 I CB 0.063 37.606 38.000 -0.762 0.000 1.057 152 I HN 0.135 nan 8.210 nan 0.000 0.413 153 M N -0.495 118.992 119.600 -0.188 0.000 2.086 153 M HA -0.251 4.229 4.480 0.000 0.000 0.261 153 M C 2.458 178.731 176.300 -0.045 0.000 1.067 153 M CA 1.948 57.188 55.300 -0.099 0.000 1.116 153 M CB -2.054 30.509 32.600 -0.062 0.000 1.348 153 M HN 0.471 nan 8.290 nan 0.000 0.407 154 H N 0.633 119.637 119.070 -0.109 0.000 2.321 154 H HA -0.151 4.405 4.556 0.000 0.000 0.300 154 H C 1.927 177.205 175.328 -0.083 0.000 1.087 154 H CA 1.997 57.995 56.048 -0.084 0.000 1.319 154 H CB 0.058 29.773 29.762 -0.077 0.000 1.379 154 H HN 0.463 nan 8.280 nan 0.000 0.501 155 Q N 0.304 119.971 119.800 -0.222 0.000 2.112 155 Q HA -0.157 4.183 4.340 0.000 0.000 0.206 155 Q C 2.662 178.542 176.000 -0.199 0.000 0.987 155 Q CA 1.882 57.537 55.803 -0.245 0.000 0.858 155 Q CB -0.011 28.635 28.738 -0.154 0.000 0.905 155 Q HN 0.526 nan 8.270 nan 0.000 0.420 156 I N 0.326 120.807 120.570 -0.149 0.000 2.118 156 I HA -0.358 3.812 4.170 0.000 0.000 0.241 156 I C 2.432 178.489 176.117 -0.100 0.000 1.070 156 I CA 1.495 62.735 61.300 -0.100 0.000 1.327 156 I CB -0.258 37.690 38.000 -0.087 0.000 1.034 156 I HN 0.157 nan 8.210 nan 0.000 0.405 157 R N 0.033 120.459 120.500 -0.123 0.000 2.081 157 R HA -0.128 4.212 4.340 0.000 0.000 0.235 157 R C 2.290 178.508 176.300 -0.138 0.000 1.131 157 R CA 1.349 57.384 56.100 -0.108 0.000 0.960 157 R CB -0.587 29.668 30.300 -0.075 0.000 0.856 157 R HN 0.243 nan 8.270 nan 0.000 0.436 158 V N 1.733 121.503 119.914 -0.239 0.000 2.287 158 V HA -0.270 3.850 4.120 0.000 0.000 0.248 158 V C 2.399 178.406 176.094 -0.146 0.000 1.053 158 V CA 1.715 63.878 62.300 -0.229 0.000 1.027 158 V CB -0.465 31.145 31.823 -0.354 0.000 0.646 158 V HN 0.337 nan 8.190 nan 0.000 0.447 159 L N -0.359 120.787 121.223 -0.128 0.000 2.017 159 L HA -0.144 4.196 4.340 0.000 0.000 0.208 159 L C 2.732 179.603 176.870 0.001 0.000 1.073 159 L CA 1.545 56.332 54.840 -0.089 0.000 0.745 159 L CB -0.447 41.579 42.059 -0.055 0.000 0.894 159 L HN 0.279 nan 8.230 nan 0.000 0.432 160 R N -0.080 120.439 120.500 0.030 0.000 2.357 160 R HA -0.100 4.240 4.340 0.000 0.000 0.202 160 R C 1.491 177.756 176.300 -0.058 0.000 1.047 160 R CA 0.416 56.517 56.100 0.001 0.000 1.034 160 R CB -0.225 30.025 30.300 -0.084 0.000 0.875 160 R HN 0.415 nan 8.270 nan 0.000 0.473 161 E N 0.731 120.890 120.200 -0.068 0.000 2.427 161 E HA 0.043 4.393 4.350 0.000 0.000 0.196 161 E C 0.600 177.149 176.600 -0.086 0.000 1.028 161 E CA 0.137 56.495 56.400 -0.070 0.000 0.864 161 E CB 0.017 29.680 29.700 -0.062 0.000 0.813 161 E HN 0.290 nan 8.360 nan 0.000 0.514 162 L N 1.837 122.976 121.223 -0.140 0.000 2.483 162 L HA -0.048 4.292 4.340 0.000 0.000 0.276 162 L C 1.097 177.824 176.870 -0.237 0.000 1.213 162 L CA -0.120 54.580 54.840 -0.234 0.000 0.843 162 L CB 0.278 42.026 42.059 -0.519 0.000 1.107 162 L HN -0.068 nan 8.230 nan 0.000 0.487 163 D N -0.005 120.332 120.400 -0.104 0.000 2.349 163 D HA 0.007 4.648 4.640 0.000 0.000 0.215 163 D C 0.044 176.398 176.300 0.090 0.000 1.016 163 D CA 0.094 54.102 54.000 0.013 0.000 0.870 163 D CB -0.191 40.658 40.800 0.082 0.000 0.917 163 D HN 0.291 nan 8.370 nan 0.000 0.524 164 F N -0.650 119.368 119.950 0.112 0.000 2.432 164 F HA 0.552 5.079 4.527 -0.001 0.000 0.329 164 F C 0.358 176.270 175.800 0.186 0.000 1.076 164 F CA -1.930 56.155 58.000 0.142 0.000 1.018 164 F CB 0.496 39.579 39.000 0.138 0.000 1.201 164 F HN -0.238 nan 8.300 nan 0.000 0.489 165 H N 1.883 121.106 119.070 0.255 0.000 2.732 165 H HA 0.426 4.984 4.556 0.002 0.000 0.351 165 H C -0.867 174.663 175.328 0.336 0.000 1.090 165 H CA 0.174 56.287 56.048 0.107 0.000 1.431 165 H CB 0.493 30.284 29.762 0.048 0.000 1.447 165 H HN 0.604 nan 8.280 nan 0.000 0.582 166 F N 0.230 120.087 119.950 -0.155 0.000 2.685 166 F HA 0.433 4.963 4.527 0.005 0.000 0.315 166 F C -1.400 174.302 175.800 -0.164 0.000 1.126 166 F CA -1.315 56.688 58.000 0.006 0.000 0.950 166 F CB 1.207 40.254 39.000 0.079 0.000 1.360 166 F HN 0.395 nan 8.300 nan 0.000 0.469 167 Q N 1.543 121.427 119.800 0.139 0.000 2.235 167 Q HA 0.574 4.914 4.340 0.000 0.000 0.250 167 Q C -1.510 174.529 176.000 0.064 0.000 0.909 167 Q CA -1.033 54.758 55.803 -0.019 0.000 0.910 167 Q CB 2.420 31.141 28.738 -0.029 0.000 1.223 167 Q HN 0.665 nan 8.270 nan 0.000 0.432 168 L N 2.918 124.085 121.223 -0.093 0.000 2.305 168 L HA 0.492 4.832 4.340 0.000 0.000 0.284 168 L C -1.427 175.320 176.870 -0.205 0.000 1.013 168 L CA -0.503 54.313 54.840 -0.040 0.000 0.819 168 L CB 1.524 43.553 42.059 -0.049 0.000 1.227 168 L HN 0.395 nan 8.230 nan 0.000 0.417 169 V N 5.991 125.757 119.914 -0.247 0.000 2.581 169 V HA 0.541 4.661 4.120 0.000 0.000 0.303 169 V C -0.089 175.887 176.094 -0.196 0.000 1.041 169 V CA -0.650 61.403 62.300 -0.412 0.000 0.907 169 V CB 1.938 33.389 31.823 -0.620 0.000 0.994 169 V HN 0.540 nan 8.190 nan 0.000 0.442 170 I N 2.845 123.337 120.570 -0.130 0.000 2.354 170 I HA 0.406 4.576 4.170 0.000 0.000 0.292 170 I C -0.464 175.677 176.117 0.041 0.000 0.989 170 I CA -0.392 60.911 61.300 0.005 0.000 1.188 170 I CB 1.636 39.706 38.000 0.116 0.000 1.342 170 I HN 0.565 nan 8.210 nan 0.000 0.457 171 D N 4.997 125.440 120.400 0.071 0.000 2.317 171 D HA 0.484 5.124 4.640 0.000 0.000 0.234 171 D C 0.442 176.813 176.300 0.118 0.000 1.112 171 D CA -0.260 53.792 54.000 0.087 0.000 0.840 171 D CB 1.851 42.702 40.800 0.086 0.000 1.078 171 D HN 0.663 nan 8.370 nan 0.000 0.486 172 A N 3.742 126.588 122.820 0.043 0.000 2.348 172 A HA 0.151 4.471 4.320 0.000 0.000 0.224 172 A C 0.858 178.400 177.584 -0.070 0.000 1.227 172 A CA -0.069 51.940 52.037 -0.045 0.000 0.885 172 A CB -0.594 18.225 19.000 -0.302 0.000 0.933 172 A HN 0.812 nan 8.150 nan 0.000 0.506 173 N N 0.389 119.085 118.700 -0.005 0.000 2.708 173 N HA -0.220 4.520 4.740 0.000 0.000 0.249 173 N C -0.257 175.250 175.510 -0.005 0.000 1.097 173 N CA 0.816 53.882 53.050 0.027 0.000 0.710 173 N CB -1.274 37.256 38.487 0.071 0.000 1.032 173 N HN 0.694 nan 8.380 nan 0.000 0.551 174 E N -2.826 117.340 120.200 -0.058 0.000 2.791 174 E HA -0.271 4.079 4.350 0.000 0.000 0.271 174 E C 0.363 176.937 176.600 -0.044 0.000 1.044 174 E CA 0.856 57.225 56.400 -0.051 0.000 0.814 174 E CB -1.605 28.093 29.700 -0.003 0.000 1.400 174 E HN 0.708 nan 8.360 nan 0.000 0.423 175 S N -1.146 114.493 115.700 -0.102 0.000 2.559 175 S HA 0.287 4.758 4.470 0.000 0.000 0.226 175 S C 0.744 175.289 174.600 -0.091 0.000 1.000 175 S CA -0.532 57.629 58.200 -0.064 0.000 0.948 175 S CB 0.456 63.638 63.200 -0.031 0.000 0.870 175 S HN 0.210 nan 8.310 nan 0.000 0.497 176 L N 0.817 121.942 121.223 -0.163 0.000 2.440 176 L HA 0.756 5.096 4.340 0.000 0.000 0.262 176 L C -0.177 176.844 176.870 0.253 0.000 1.072 176 L CA -0.860 53.908 54.840 -0.120 0.000 0.798 176 L CB 0.710 42.473 42.059 -0.493 0.000 1.307 176 L HN 0.184 nan 8.230 nan 0.000 0.475 177 D N -2.431 118.182 120.400 0.355 0.000 2.692 177 D HA 0.238 4.878 4.640 0.000 0.000 0.290 177 D C -0.069 176.413 176.300 0.304 0.000 1.281 177 D CA -0.658 53.507 54.000 0.275 0.000 0.804 177 D CB 1.270 42.134 40.800 0.107 0.000 1.331 177 D HN 0.300 nan 8.370 nan 0.000 0.432 178 R N 0.422 120.909 120.500 -0.022 0.000 2.357 178 R HA -0.066 4.274 4.340 0.000 0.000 0.202 178 R C 1.514 177.638 176.300 -0.293 0.000 1.047 178 R CA 0.421 56.174 56.100 -0.577 0.000 1.034 178 R CB -0.083 29.743 30.300 -0.791 0.000 0.875 178 R HN 0.441 nan 8.270 nan 0.000 0.473 179 Q N 1.212 120.983 119.800 -0.049 0.000 2.124 179 Q HA -0.233 4.107 4.340 0.000 0.000 0.215 179 Q C 0.884 176.959 176.000 0.125 0.000 1.015 179 Q CA 2.248 58.078 55.803 0.046 0.000 0.890 179 Q CB 0.057 28.854 28.738 0.097 0.000 0.966 179 Q HN 0.392 nan 8.270 nan 0.000 0.412 180 D N -1.661 118.907 120.400 0.279 0.000 2.433 180 D HA 0.025 4.665 4.640 0.000 0.000 0.211 180 D C 0.911 177.477 176.300 0.443 0.000 1.114 180 D CA -0.054 54.148 54.000 0.337 0.000 0.837 180 D CB 0.284 41.217 40.800 0.221 0.000 0.984 180 D HN 0.157 nan 8.370 nan 0.000 0.505 181 F N 2.352 122.380 119.950 0.130 0.000 2.126 181 F HA -0.173 4.354 4.527 0.001 0.000 0.299 181 F C 2.630 178.496 175.800 0.110 0.000 1.096 181 F CA 1.024 59.096 58.000 0.121 0.000 1.255 181 F CB -1.391 37.659 39.000 0.083 0.000 0.997 181 F HN -0.046 nan 8.300 nan 0.000 0.479 182 T N -1.116 113.619 114.554 0.302 0.000 2.652 182 T HA -0.306 4.045 4.350 0.000 0.000 0.267 182 T C 1.858 176.665 174.700 0.178 0.000 1.039 182 T CA 1.609 63.824 62.100 0.192 0.000 1.153 182 T CB -0.643 68.310 68.868 0.142 0.000 0.863 182 T HN 0.139 nan 8.240 nan 0.000 0.428 183 Q N 0.717 120.650 119.800 0.222 0.000 2.096 183 Q HA 0.033 4.373 4.340 0.000 0.000 0.204 183 Q C 2.208 178.359 176.000 0.252 0.000 0.982 183 Q CA 1.280 57.229 55.803 0.243 0.000 0.850 183 Q CB -0.572 28.391 28.738 0.376 0.000 0.901 183 Q HN 0.541 nan 8.270 nan 0.000 0.422 184 L N -0.337 121.037 121.223 0.251 0.000 2.141 184 L HA -0.188 4.152 4.340 0.000 0.000 0.209 184 L C 2.385 179.311 176.870 0.093 0.000 1.094 184 L CA 1.180 56.117 54.840 0.161 0.000 0.763 184 L CB -0.247 41.841 42.059 0.049 0.000 0.908 184 L HN 0.312 nan 8.230 nan 0.000 0.437 185 Q N -0.805 119.049 119.800 0.091 0.000 2.187 185 Q HA -0.149 4.191 4.340 0.000 0.000 0.199 185 Q C 2.146 178.182 176.000 0.059 0.000 0.957 185 Q CA 0.787 56.628 55.803 0.062 0.000 0.857 185 Q CB 0.060 28.839 28.738 0.070 0.000 0.929 185 Q HN 0.286 nan 8.270 nan 0.000 0.453 186 L N 0.256 121.522 121.223 0.072 0.000 2.141 186 L HA -0.125 4.216 4.340 0.000 0.000 0.209 186 L C 1.828 178.722 176.870 0.040 0.000 1.094 186 L CA 1.205 56.076 54.840 0.052 0.000 0.763 186 L CB -0.386 41.706 42.059 0.055 0.000 0.908 186 L HN 0.215 nan 8.230 nan 0.000 0.437 187 L N -0.545 120.713 121.223 0.058 0.000 2.265 187 L HA -0.088 4.252 4.340 0.000 0.000 0.215 187 L C 2.462 179.348 176.870 0.026 0.000 1.117 187 L CA 1.631 56.499 54.840 0.047 0.000 0.782 187 L CB -1.092 41.025 42.059 0.097 0.000 0.914 187 L HN 0.288 nan 8.230 nan 0.000 0.441 188 A N -1.260 121.577 122.820 0.028 0.000 2.070 188 A HA -0.181 4.139 4.320 0.000 0.000 0.220 188 A C 2.334 179.922 177.584 0.007 0.000 1.159 188 A CA 1.205 53.252 52.037 0.017 0.000 0.656 188 A CB -0.412 18.600 19.000 0.020 0.000 0.800 188 A HN 0.335 nan 8.150 nan 0.000 0.453 189 R N -0.409 120.095 120.500 0.006 0.000 2.310 189 R HA 0.109 4.450 4.340 0.000 0.000 0.202 189 R C 0.673 176.962 176.300 -0.018 0.000 0.933 189 R CA 0.419 56.517 56.100 -0.003 0.000 1.054 189 R CB 0.207 30.507 30.300 0.001 0.000 0.985 189 R HN 0.331 nan 8.270 nan 0.000 0.489 190 E N 0.422 120.608 120.200 -0.024 0.000 2.465 190 E HA 0.028 4.378 4.350 0.000 0.000 0.195 190 E C -0.471 176.087 176.600 -0.071 0.000 1.028 190 E CA -0.025 56.348 56.400 -0.046 0.000 0.899 190 E CB 0.681 30.356 29.700 -0.042 0.000 1.032 190 E HN 0.119 nan 8.360 nan 0.000 0.468 191 Q N -0.770 118.994 119.800 -0.059 0.000 2.463 191 Q HA -0.144 4.196 4.340 0.000 0.000 0.299 191 Q C -0.574 175.366 176.000 -0.099 0.000 1.353 191 Q CA 0.307 56.065 55.803 -0.075 0.000 0.828 191 Q CB -2.232 26.449 28.738 -0.095 0.000 1.157 191 Q HN -0.005 nan 8.270 nan 0.000 0.436 192 V N 1.095 120.964 119.914 -0.074 0.000 2.455 192 V HA 0.069 4.189 4.120 0.000 0.000 0.273 192 V C 1.436 177.474 176.094 -0.094 0.000 1.045 192 V CA -0.000 62.245 62.300 -0.090 0.000 0.976 192 V CB 1.108 32.901 31.823 -0.051 0.000 0.993 192 V HN 0.484 nan 8.190 nan 0.000 0.475 193 L N 6.489 127.610 121.223 -0.171 0.000 2.017 193 L HA 0.023 4.363 4.340 0.000 0.000 0.208 193 L C 0.400 177.253 176.870 -0.027 0.000 1.073 193 L CA 1.860 56.593 54.840 -0.179 0.000 0.745 193 L CB -0.123 41.717 42.059 -0.365 0.000 0.894 193 L HN 0.801 nan 8.230 nan 0.000 0.432 194 Y N -3.759 116.475 120.300 -0.111 0.000 2.624 194 Y HA 0.595 5.145 4.550 -0.001 0.000 0.334 194 Y C -0.996 174.884 175.900 -0.033 0.000 1.155 194 Y CA -2.058 56.008 58.100 -0.056 0.000 1.046 194 Y CB 0.432 38.871 38.460 -0.036 0.000 1.316 194 Y HN -0.210 nan 8.280 nan 0.000 0.457 195 I N 2.641 123.303 120.570 0.153 0.000 2.355 195 I HA 0.267 4.437 4.170 0.000 0.000 0.288 195 I C -0.608 175.577 176.117 0.113 0.000 0.999 195 I CA -0.693 60.655 61.300 0.079 0.000 1.163 195 I CB 1.550 39.550 38.000 0.000 0.000 1.316 195 I HN 0.622 nan 8.210 nan 0.000 0.454 196 E N 6.854 127.134 120.200 0.133 0.000 2.324 196 E HA 0.063 4.413 4.350 0.000 0.000 0.271 196 E C -0.404 176.187 176.600 -0.015 0.000 1.028 196 E CA -0.224 56.235 56.400 0.098 0.000 0.890 196 E CB 0.422 30.198 29.700 0.126 0.000 1.004 196 E HN 0.373 nan 8.360 nan 0.000 0.431 197 E N 2.474 122.647 120.200 -0.045 0.000 2.246 197 E HA -0.189 4.161 4.350 0.000 0.000 0.173 197 E C -1.835 174.639 176.600 -0.210 0.000 1.532 197 E CA 0.135 56.480 56.400 -0.093 0.000 0.672 197 E CB -0.716 28.960 29.700 -0.040 0.000 1.078 197 E HN 0.532 nan 8.360 nan 0.000 0.338 198 P HA -0.129 nan 4.420 nan 0.000 0.216 198 P C 0.437 177.254 177.300 -0.804 0.000 1.153 198 P CA 1.350 63.986 63.100 -0.773 0.000 0.848 198 P CB 0.114 31.112 31.700 -1.170 0.000 0.787 199 F N -0.929 118.943 119.950 -0.130 0.000 2.495 199 F HA 0.409 4.936 4.527 0.000 0.000 0.327 199 F C 1.643 177.390 175.800 -0.088 0.000 1.103 199 F CA -1.191 56.745 58.000 -0.106 0.000 0.949 199 F CB 1.269 40.208 39.000 -0.101 0.000 1.142 199 F HN -0.359 nan 8.300 nan 0.000 0.457 200 K N 0.678 121.153 120.400 0.126 0.000 2.097 200 K HA -0.129 4.191 4.320 0.000 0.000 0.206 200 K C 0.167 176.790 176.600 0.038 0.000 1.049 200 K CA 1.461 57.781 56.287 0.055 0.000 0.933 200 K CB -0.020 32.505 32.500 0.043 0.000 0.717 200 K HN 0.538 nan 8.250 nan 0.000 0.442 201 D N 0.217 120.644 120.400 0.045 0.000 2.329 201 D HA 0.025 4.666 4.640 0.000 0.000 0.232 201 D C 0.614 176.881 176.300 -0.056 0.000 1.088 201 D CA -0.215 53.777 54.000 -0.014 0.000 0.835 201 D CB 1.180 41.961 40.800 -0.032 0.000 1.078 201 D HN 0.132 nan 8.370 nan 0.000 0.495 202 I N 3.609 124.102 120.570 -0.128 0.000 2.493 202 I HA -0.225 3.945 4.170 0.000 0.000 0.254 202 I C 2.137 177.926 176.117 -0.546 0.000 1.160 202 I CA 1.283 62.395 61.300 -0.314 0.000 1.445 202 I CB 0.035 37.812 38.000 -0.371 0.000 1.086 202 I HN 0.392 nan 8.210 nan 0.000 0.433 203 S N -0.376 115.138 115.700 -0.310 0.000 2.481 203 S HA -0.148 4.322 4.470 0.000 0.000 0.231 203 S C 1.979 176.517 174.600 -0.104 0.000 0.996 203 S CA 0.719 58.843 58.200 -0.126 0.000 0.942 203 S CB -0.692 62.543 63.200 0.058 0.000 0.768 203 S HN 0.496 nan 8.310 nan 0.000 0.520 204 M N 0.258 119.730 119.600 -0.213 0.000 2.426 204 M HA -0.032 4.448 4.480 0.000 0.000 0.261 204 M C 1.565 177.691 176.300 -0.289 0.000 1.068 204 M CA 0.958 56.061 55.300 -0.329 0.000 1.066 204 M CB -0.506 31.654 32.600 -0.733 0.000 1.399 204 M HN 0.353 nan 8.290 nan 0.000 0.449 205 L N 0.367 121.487 121.223 -0.173 0.000 2.141 205 L HA -0.194 4.146 4.340 0.000 0.000 0.209 205 L C 1.453 178.338 176.870 0.025 0.000 1.094 205 L CA 1.619 56.433 54.840 -0.043 0.000 0.763 205 L CB -0.392 41.649 42.059 -0.030 0.000 0.908 205 L HN 0.385 nan 8.230 nan 0.000 0.437 206 D N -2.346 118.105 120.400 0.084 0.000 2.325 206 D HA -0.073 4.568 4.640 0.000 0.000 0.225 206 D C 1.309 177.638 176.300 0.048 0.000 1.096 206 D CA 0.127 54.179 54.000 0.085 0.000 0.844 206 D CB -0.221 40.653 40.800 0.123 0.000 0.925 206 D HN 0.290 nan 8.370 nan 0.000 0.513 207 E N -0.212 120.004 120.200 0.027 0.000 2.489 207 E HA 0.109 4.459 4.350 0.000 0.000 0.193 207 E C -0.306 176.362 176.600 0.114 0.000 1.057 207 E CA 0.004 56.455 56.400 0.084 0.000 0.866 207 E CB 0.892 30.675 29.700 0.139 0.000 0.916 207 E HN 0.109 nan 8.360 nan 0.000 0.500 208 V N 0.454 120.361 119.914 -0.012 0.000 2.789 208 V HA 0.534 4.654 4.120 0.000 0.000 0.311 208 V C -1.343 174.745 176.094 -0.009 0.000 1.073 208 V CA -0.858 61.430 62.300 -0.019 0.000 0.921 208 V CB 1.888 33.630 31.823 -0.135 0.000 1.009 208 V HN 0.047 nan 8.190 nan 0.000 0.426 209 A N 4.449 127.277 122.820 0.013 0.000 2.350 209 A HA 0.415 4.735 4.320 0.000 0.000 0.293 209 A C 0.090 177.683 177.584 0.014 0.000 1.231 209 A CA -0.246 51.802 52.037 0.019 0.000 0.883 209 A CB -0.168 18.846 19.000 0.024 0.000 1.133 209 A HN 0.854 nan 8.150 nan 0.000 0.533 210 D N 1.281 121.692 120.400 0.019 0.000 2.357 210 D HA 0.384 5.024 4.640 0.000 0.000 0.242 210 D C 1.353 177.665 176.300 0.020 0.000 1.153 210 D CA 1.804 55.816 54.000 0.019 0.000 0.918 210 D CB 1.140 41.959 40.800 0.032 0.000 1.181 210 D HN 0.951 nan 8.370 nan 0.000 0.435 211 G N 1.068 109.879 108.800 0.020 0.000 2.232 211 G HA2 -0.321 3.639 3.960 0.000 0.000 0.226 211 G HA3 -0.321 3.639 3.960 0.000 0.000 0.226 211 G C 1.128 176.037 174.900 0.016 0.000 0.996 211 G CA 0.760 45.872 45.100 0.019 0.000 0.626 211 G HN 0.582 nan 8.290 nan 0.000 0.509 212 T N 0.409 114.970 114.554 0.011 0.000 2.937 212 T HA 0.422 4.773 4.350 0.000 0.000 0.260 212 T C 1.478 176.181 174.700 0.006 0.000 1.051 212 T CA 1.473 63.578 62.100 0.009 0.000 1.141 212 T CB -0.227 68.643 68.868 0.004 0.000 0.879 212 T HN 1.129 nan 8.240 nan 0.000 0.459 213 I N -0.707 119.861 120.570 -0.003 0.000 2.947 213 I HA 0.650 4.820 4.170 0.000 0.000 0.314 213 I C -2.806 173.316 176.117 0.010 0.000 1.028 213 I CA -3.114 58.185 61.300 -0.002 0.000 1.077 213 I CB 1.344 39.326 38.000 -0.031 0.000 1.274 213 I HN -0.167 nan 8.210 nan 0.000 0.485 214 P HA 0.234 nan 4.420 nan 0.000 0.270 214 P C -2.561 174.760 177.300 0.036 0.000 1.223 214 P CA -0.637 62.477 63.100 0.024 0.000 0.785 214 P CB -0.471 31.243 31.700 0.023 0.000 0.923 215 P HA 0.001 nan 4.420 nan 0.000 0.264 215 P C -0.388 176.967 177.300 0.091 0.000 1.183 215 P CA 0.738 63.886 63.100 0.080 0.000 0.763 215 P CB 0.092 31.863 31.700 0.117 0.000 0.807 216 I N 1.996 122.600 120.570 0.057 0.000 2.428 216 I HA 0.515 4.685 4.170 0.000 0.000 0.296 216 I C 0.640 176.770 176.117 0.021 0.000 0.985 216 I CA -0.925 60.396 61.300 0.034 0.000 1.260 216 I CB 0.871 38.875 38.000 0.006 0.000 1.389 216 I HN 0.307 nan 8.210 nan 0.000 0.484 217 A N 6.785 129.618 122.820 0.021 0.000 2.350 217 A HA 0.773 5.093 4.320 0.000 0.000 0.324 217 A C -0.519 177.044 177.584 -0.036 0.000 1.118 217 A CA -0.633 51.374 52.037 -0.051 0.000 0.783 217 A CB 1.123 20.059 19.000 -0.105 0.000 1.236 217 A HN 0.664 nan 8.150 nan 0.000 0.457 218 L N 1.303 122.493 121.223 -0.057 0.000 2.395 218 L HA 0.368 4.708 4.340 0.000 0.000 0.269 218 L C 0.652 177.501 176.870 -0.035 0.000 1.133 218 L CA -0.156 54.659 54.840 -0.043 0.000 0.812 218 L CB 0.979 43.010 42.059 -0.048 0.000 1.125 218 L HN 1.001 nan 8.230 nan 0.000 0.452 219 D N -0.619 119.772 120.400 -0.015 0.000 2.845 219 D HA -0.070 4.570 4.640 0.000 0.000 0.155 219 D C 1.323 177.624 176.300 0.001 0.000 1.490 219 D CA 0.155 54.156 54.000 0.002 0.000 1.548 219 D CB 0.269 41.094 40.800 0.042 0.000 1.523 219 D HN 0.522 nan 8.370 nan 0.000 0.233 220 E N 1.161 121.374 120.200 0.020 0.000 2.274 220 E HA -0.071 4.279 4.350 0.000 0.000 0.194 220 E C 1.425 178.018 176.600 -0.011 0.000 0.996 220 E CA 0.648 57.059 56.400 0.017 0.000 0.840 220 E CB 0.004 29.721 29.700 0.029 0.000 0.772 220 E HN 0.345 nan 8.360 nan 0.000 0.491 221 K N 0.896 121.286 120.400 -0.017 0.000 2.418 221 K HA 0.166 4.486 4.320 0.000 0.000 0.195 221 K C 1.028 177.610 176.600 -0.030 0.000 1.035 221 K CA 0.466 56.740 56.287 -0.022 0.000 1.003 221 K CB 0.277 32.763 32.500 -0.022 0.000 0.793 221 K HN 0.010 nan 8.250 nan 0.000 0.494 222 A N 2.268 125.064 122.820 -0.040 0.000 3.046 222 A HA 0.006 4.326 4.320 0.000 0.000 0.259 222 A C 1.243 178.788 177.584 -0.064 0.000 1.843 222 A CA 0.172 52.176 52.037 -0.056 0.000 1.451 222 A CB -0.962 17.996 19.000 -0.070 0.000 1.025 222 A HN 0.327 nan 8.150 nan 0.000 0.625 223 T N -2.104 112.421 114.554 -0.048 0.000 3.054 223 T HA 0.247 4.598 4.350 0.000 0.000 0.259 223 T C 0.750 175.423 174.700 -0.044 0.000 1.092 223 T CA 0.681 62.755 62.100 -0.044 0.000 1.121 223 T CB -0.322 68.532 68.868 -0.024 0.000 0.912 223 T HN 1.179 nan 8.240 nan 0.000 0.489 224 S N -0.439 115.235 115.700 -0.043 0.000 2.587 224 S HA 0.508 4.978 4.470 0.000 0.000 0.269 224 S C 0.206 174.779 174.600 -0.044 0.000 1.154 224 S CA -0.822 57.353 58.200 -0.043 0.000 0.824 224 S CB 1.303 64.485 63.200 -0.029 0.000 1.118 224 S HN -0.018 nan 8.310 nan 0.000 0.462 225 L N 1.382 122.579 121.223 -0.044 0.000 2.042 225 L HA 0.021 4.362 4.340 0.000 0.000 0.210 225 L C 2.125 178.972 176.870 -0.038 0.000 1.076 225 L CA 1.629 56.442 54.840 -0.044 0.000 0.749 225 L CB -0.998 41.040 42.059 -0.035 0.000 0.893 225 L HN 0.839 nan 8.230 nan 0.000 0.432 226 L N -0.461 120.746 121.223 -0.027 0.000 1.941 226 L HA -0.331 4.009 4.340 0.000 0.000 0.224 226 L C 2.301 179.155 176.870 -0.026 0.000 1.081 226 L CA 2.558 57.385 54.840 -0.021 0.000 0.784 226 L CB -0.976 41.075 42.059 -0.014 0.000 0.894 226 L HN 0.369 nan 8.230 nan 0.000 0.436 227 D N -0.201 120.186 120.400 -0.022 0.000 2.172 227 D HA -0.234 4.407 4.640 0.000 0.000 0.196 227 D C 2.098 178.385 176.300 -0.021 0.000 0.999 227 D CA 1.443 55.434 54.000 -0.015 0.000 0.856 227 D CB -0.257 40.535 40.800 -0.013 0.000 0.934 227 D HN 0.437 nan 8.370 nan 0.000 0.453 228 I N 1.589 122.134 120.570 -0.042 0.000 2.142 228 I HA -0.241 3.929 4.170 0.000 0.000 0.240 228 I C 2.641 178.703 176.117 -0.091 0.000 1.078 228 I CA 0.918 62.180 61.300 -0.063 0.000 1.343 228 I CB -0.367 37.585 38.000 -0.080 0.000 1.046 228 I HN 0.048 nan 8.210 nan 0.000 0.405 229 I N -1.175 119.329 120.570 -0.110 0.000 2.315 229 I HA -0.210 3.961 4.170 0.000 0.000 0.248 229 I C 2.182 178.243 176.117 -0.093 0.000 1.117 229 I CA 1.591 62.789 61.300 -0.170 0.000 1.404 229 I CB -0.979 36.941 38.000 -0.132 0.000 1.071 229 I HN 0.267 nan 8.210 nan 0.000 0.419 230 N N 1.792 120.468 118.700 -0.040 0.000 2.060 230 N HA -0.166 4.574 4.740 0.000 0.000 0.195 230 N C 1.964 177.478 175.510 0.006 0.000 1.028 230 N CA 1.568 54.610 53.050 -0.013 0.000 0.861 230 N CB -0.227 38.263 38.487 0.004 0.000 1.029 230 N HN 0.368 nan 8.380 nan 0.000 0.428 231 L N 1.062 122.308 121.223 0.038 0.000 2.095 231 L HA 0.035 4.375 4.340 0.000 0.000 0.204 231 L C 2.347 179.284 176.870 0.113 0.000 1.080 231 L CA 0.697 55.624 54.840 0.144 0.000 0.759 231 L CB -0.909 41.219 42.059 0.115 0.000 0.914 231 L HN 0.145 nan 8.230 nan 0.000 0.439 232 I N -0.182 120.389 120.570 0.002 0.000 2.264 232 I HA -0.287 3.883 4.170 0.000 0.000 0.248 232 I C 2.478 178.582 176.117 -0.022 0.000 1.111 232 I CA 1.131 62.410 61.300 -0.035 0.000 1.382 232 I CB -0.008 37.897 38.000 -0.159 0.000 1.060 232 I HN 0.301 nan 8.210 nan 0.000 0.418 233 E N 0.011 120.189 120.200 -0.038 0.000 2.086 233 E HA -0.098 4.252 4.350 0.000 0.000 0.190 233 E C 2.148 178.694 176.600 -0.091 0.000 0.975 233 E CA 0.893 57.276 56.400 -0.028 0.000 0.813 233 E CB -0.144 29.552 29.700 -0.007 0.000 0.768 233 E HN 0.298 nan 8.360 nan 0.000 0.457 234 L N -0.361 120.758 121.223 -0.172 0.000 2.179 234 L HA -0.034 4.306 4.340 0.000 0.000 0.208 234 L C 0.226 176.698 176.870 -0.664 0.000 1.096 234 L CA 1.162 55.727 54.840 -0.458 0.000 0.779 234 L CB -0.213 41.467 42.059 -0.632 0.000 0.922 234 L HN 0.023 nan 8.230 nan 0.000 0.443 235 Y N -2.471 117.826 120.300 -0.005 0.000 2.545 235 Y HA 0.339 4.889 4.550 -0.000 0.000 0.348 235 Y C 0.390 176.289 175.900 -0.001 0.000 1.002 235 Y CA -1.702 56.398 58.100 -0.001 0.000 1.039 235 Y CB 0.560 39.022 38.460 0.004 0.000 1.271 235 Y HN -0.242 nan 8.280 nan 0.000 0.467 236 N N 1.915 120.714 118.700 0.165 0.000 2.819 236 N HA 0.202 4.942 4.740 0.000 0.000 0.284 236 N C -1.315 174.245 175.510 0.083 0.000 1.196 236 N CA -0.110 52.995 53.050 0.092 0.000 1.114 236 N CB -0.174 38.355 38.487 0.069 0.000 1.437 236 N HN 0.530 nan 8.380 nan 0.000 0.518 237 V N 0.769 120.727 119.914 0.074 0.000 2.435 237 V HA 0.515 4.635 4.120 0.000 0.000 0.290 237 V C 0.507 176.611 176.094 0.017 0.000 1.030 237 V CA -0.386 61.938 62.300 0.040 0.000 0.881 237 V CB 1.771 33.612 31.823 0.030 0.000 0.983 237 V HN 0.339 nan 8.190 nan 0.000 0.445 238 K N 3.553 123.960 120.400 0.012 0.000 2.380 238 K HA 0.400 4.721 4.320 0.000 0.000 0.198 238 K C -0.529 176.062 176.600 -0.016 0.000 1.070 238 K CA 0.223 56.519 56.287 0.015 0.000 1.040 238 K CB 1.505 34.035 32.500 0.050 0.000 0.903 238 K HN 0.616 nan 8.250 nan 0.000 0.549 239 V N 1.666 121.538 119.914 -0.070 0.000 2.760 239 V HA 0.345 4.465 4.120 0.000 0.000 0.309 239 V C -0.723 175.265 176.094 -0.176 0.000 1.077 239 V CA -0.978 61.219 62.300 -0.172 0.000 0.910 239 V CB 2.336 33.904 31.823 -0.425 0.000 1.008 239 V HN -0.250 nan 8.190 nan 0.000 0.424 240 V N 4.354 124.168 119.914 -0.167 0.000 2.531 240 V HA 0.498 4.618 4.120 0.000 0.000 0.301 240 V C -0.355 175.660 176.094 -0.131 0.000 1.034 240 V CA -0.710 61.511 62.300 -0.131 0.000 0.865 240 V CB 2.059 33.819 31.823 -0.106 0.000 0.995 240 V HN 0.607 nan 8.190 nan 0.000 0.424 241 V N 6.426 126.277 119.914 -0.105 0.000 2.383 241 V HA 0.442 4.562 4.120 0.000 0.000 0.275 241 V C -0.145 175.901 176.094 -0.081 0.000 1.036 241 V CA -0.337 61.919 62.300 -0.073 0.000 0.889 241 V CB 1.317 33.125 31.823 -0.025 0.000 0.985 241 V HN 0.627 nan 8.190 nan 0.000 0.459 242 L N 6.199 127.369 121.223 -0.088 0.000 2.287 242 L HA 0.572 4.912 4.340 0.000 0.000 0.287 242 L C -0.008 176.772 176.870 -0.150 0.000 1.022 242 L CA -0.482 54.286 54.840 -0.119 0.000 0.814 242 L CB 1.360 43.355 42.059 -0.106 0.000 1.217 242 L HN 0.529 nan 8.230 nan 0.000 0.420 243 K N 4.117 124.367 120.400 -0.251 0.000 2.274 243 K HA 0.343 4.664 4.320 0.000 0.000 0.262 243 K C -1.944 174.394 176.600 -0.437 0.000 0.961 243 K CA -1.722 54.328 56.287 -0.396 0.000 0.833 243 K CB 2.326 34.396 32.500 -0.716 0.000 1.102 243 K HN 0.142 nan 8.250 nan 0.000 0.436 244 P HA -0.192 nan 4.420 nan 0.000 0.216 244 P C 0.996 178.223 177.300 -0.123 0.000 1.150 244 P CA 1.243 64.256 63.100 -0.144 0.000 0.837 244 P CB -0.027 31.647 31.700 -0.043 0.000 0.786 245 F N -1.156 118.776 119.950 -0.030 0.000 2.293 245 F HA 0.055 4.582 4.527 0.000 0.000 0.300 245 F C 2.118 177.906 175.800 -0.021 0.000 1.086 245 F CA 0.756 58.736 58.000 -0.035 0.000 1.375 245 F CB -1.104 37.876 39.000 -0.033 0.000 1.045 245 F HN -0.272 nan 8.300 nan 0.000 0.516 246 R N 0.863 121.063 120.500 -0.500 0.000 2.080 246 R HA 0.129 4.469 4.340 0.000 0.000 0.222 246 R C 2.163 178.384 176.300 -0.131 0.000 1.107 246 R CA 1.125 57.074 56.100 -0.252 0.000 0.980 246 R CB -0.257 29.822 30.300 -0.368 0.000 0.879 246 R HN 0.392 nan 8.270 nan 0.000 0.439 247 L N -1.293 119.835 121.223 -0.158 0.000 2.341 247 L HA 0.130 4.470 4.340 0.000 0.000 0.214 247 L C 1.301 178.130 176.870 -0.068 0.000 1.115 247 L CA 1.068 55.849 54.840 -0.099 0.000 0.820 247 L CB -0.016 41.980 42.059 -0.105 0.000 0.944 247 L HN 0.513 nan 8.230 nan 0.000 0.452 248 G N -0.393 108.369 108.800 -0.062 0.000 2.192 248 G HA2 -0.012 3.948 3.960 0.000 0.000 0.193 248 G HA3 -0.012 3.948 3.960 0.000 0.000 0.193 248 G C 0.355 175.219 174.900 -0.059 0.000 0.999 248 G CA -0.278 44.795 45.100 -0.046 0.000 0.659 248 G HN 0.755 nan 8.290 nan 0.000 0.503 249 G N -1.456 107.306 108.800 -0.063 0.000 2.336 249 G HA2 0.465 4.425 3.960 0.000 0.000 0.300 249 G HA3 0.465 4.425 3.960 0.000 0.000 0.300 249 G C 0.679 175.538 174.900 -0.068 0.000 1.375 249 G CA -0.079 44.981 45.100 -0.066 0.000 0.885 249 G HN 0.632 nan 8.290 nan 0.000 0.599 250 I N 0.686 121.208 120.570 -0.079 0.000 2.145 250 I HA -0.228 3.942 4.170 0.000 0.000 0.244 250 I C 2.799 178.890 176.117 -0.043 0.000 1.075 250 I CA 2.403 63.642 61.300 -0.101 0.000 1.332 250 I CB -0.162 37.714 38.000 -0.207 0.000 1.033 250 I HN 0.754 nan 8.210 nan 0.000 0.410 251 D N 1.072 121.485 120.400 0.021 0.000 2.117 251 D HA -0.215 4.425 4.640 0.000 0.000 0.197 251 D C 1.811 178.112 176.300 0.002 0.000 0.987 251 D CA 1.279 55.315 54.000 0.060 0.000 0.829 251 D CB -0.494 40.338 40.800 0.053 0.000 0.961 251 D HN 0.263 nan 8.370 nan 0.000 0.460 252 K N 0.627 121.009 120.400 -0.030 0.000 2.097 252 K HA -0.016 4.304 4.320 0.000 0.000 0.205 252 K C 2.496 179.067 176.600 -0.049 0.000 1.050 252 K CA 0.441 56.703 56.287 -0.042 0.000 0.938 252 K CB -0.535 31.933 32.500 -0.054 0.000 0.718 252 K HN 0.180 nan 8.250 nan 0.000 0.442 253 V N 1.537 121.415 119.914 -0.061 0.000 2.343 253 V HA -0.247 3.874 4.120 0.000 0.000 0.247 253 V C 2.609 178.666 176.094 -0.060 0.000 1.051 253 V CA 1.814 64.070 62.300 -0.073 0.000 1.036 253 V CB -0.488 31.280 31.823 -0.091 0.000 0.654 253 V HN 0.287 nan 8.190 nan 0.000 0.451 254 Q N 0.528 120.301 119.800 -0.045 0.000 2.050 254 Q HA -0.175 4.166 4.340 0.000 0.000 0.202 254 Q C 2.222 178.212 176.000 -0.017 0.000 0.980 254 Q CA 2.624 58.410 55.803 -0.029 0.000 0.840 254 Q CB -0.882 27.858 28.738 0.003 0.000 0.898 254 Q HN 0.624 nan 8.270 nan 0.000 0.424 255 T N 0.536 115.085 114.554 -0.009 0.000 2.665 255 T HA -0.236 4.114 4.350 0.000 0.000 0.268 255 T C 1.716 176.405 174.700 -0.019 0.000 1.035 255 T CA 1.832 63.927 62.100 -0.009 0.000 1.151 255 T CB -0.761 68.101 68.868 -0.011 0.000 0.862 255 T HN 0.494 nan 8.240 nan 0.000 0.438 256 A N 0.892 123.693 122.820 -0.032 0.000 1.902 256 A HA -0.017 4.303 4.320 0.000 0.000 0.217 256 A C 2.310 179.870 177.584 -0.041 0.000 1.181 256 A CA 1.215 53.229 52.037 -0.040 0.000 0.623 256 A CB -0.812 18.154 19.000 -0.056 0.000 0.818 256 A HN 0.536 nan 8.150 nan 0.000 0.443 257 I N 0.090 120.631 120.570 -0.048 0.000 2.118 257 I HA -0.312 3.858 4.170 0.000 0.000 0.241 257 I C 2.001 178.097 176.117 -0.036 0.000 1.070 257 I CA 1.771 63.040 61.300 -0.052 0.000 1.327 257 I CB -0.519 37.444 38.000 -0.062 0.000 1.034 257 I HN 0.296 nan 8.210 nan 0.000 0.405 258 D N 0.349 120.734 120.400 -0.024 0.000 2.097 258 D HA -0.140 4.500 4.640 0.000 0.000 0.195 258 D C 2.229 178.527 176.300 -0.002 0.000 0.989 258 D CA 1.812 55.804 54.000 -0.014 0.000 0.827 258 D CB -0.502 40.294 40.800 -0.006 0.000 0.966 258 D HN 0.304 nan 8.370 nan 0.000 0.456 259 T N 1.292 115.849 114.554 0.006 0.000 2.708 259 T HA -0.081 4.270 4.350 0.000 0.000 0.266 259 T C 2.117 176.855 174.700 0.064 0.000 1.037 259 T CA 0.757 62.877 62.100 0.035 0.000 1.146 259 T CB -0.243 68.648 68.868 0.038 0.000 0.865 259 T HN 0.127 nan 8.240 nan 0.000 0.435 260 L N 1.044 122.285 121.223 0.030 0.000 2.492 260 L HA 0.162 4.502 4.340 0.000 0.000 0.223 260 L C 2.564 179.446 176.870 0.020 0.000 1.132 260 L CA 0.453 55.313 54.840 0.033 0.000 0.850 260 L CB -0.472 41.566 42.059 -0.034 0.000 0.966 260 L HN 0.210 nan 8.230 nan 0.000 0.454 261 K N 1.122 121.521 120.400 -0.002 0.000 2.057 261 K HA -0.193 4.128 4.320 0.000 0.000 0.207 261 K C 2.186 178.785 176.600 -0.002 0.000 1.049 261 K CA 2.019 58.296 56.287 -0.017 0.000 0.931 261 K CB -0.096 32.387 32.500 -0.028 0.000 0.714 261 K HN 0.365 nan 8.250 nan 0.000 0.440 262 S N -0.674 115.032 115.700 0.010 0.000 2.395 262 S HA -0.144 4.326 4.470 0.000 0.000 0.225 262 S C 1.805 176.413 174.600 0.013 0.000 1.027 262 S CA 0.808 59.005 58.200 -0.004 0.000 0.965 262 S CB -0.592 62.592 63.200 -0.026 0.000 0.812 262 S HN 0.585 nan 8.310 nan 0.000 0.482 263 H N 0.905 119.958 119.070 -0.029 0.000 2.553 263 H HA 0.298 4.854 4.556 -0.000 0.000 0.269 263 H C 1.644 176.957 175.328 -0.025 0.000 1.011 263 H CA 0.307 56.340 56.048 -0.025 0.000 1.150 263 H CB -0.365 29.382 29.762 -0.026 0.000 1.339 263 H HN 0.646 nan 8.280 nan 0.000 0.604 264 G N -0.242 108.617 108.800 0.099 0.000 2.299 264 G HA2 -0.338 3.622 3.960 0.000 0.000 0.237 264 G HA3 -0.338 3.622 3.960 0.000 0.000 0.237 264 G C 0.559 175.474 174.900 0.025 0.000 1.027 264 G CA 0.103 45.234 45.100 0.052 0.000 0.619 264 G HN 0.639 nan 8.290 nan 0.000 0.513 265 A N 0.474 123.305 122.820 0.018 0.000 2.477 265 A HA 0.634 4.954 4.320 0.000 0.000 0.246 265 A C 0.526 178.076 177.584 -0.057 0.000 1.078 265 A CA 0.849 52.871 52.037 -0.025 0.000 0.770 265 A CB 0.334 19.301 19.000 -0.056 0.000 1.011 265 A HN 0.459 nan 8.150 nan 0.000 0.494 266 K N 0.525 120.880 120.400 -0.076 0.000 2.202 266 K HA 0.530 4.850 4.320 0.000 0.000 0.264 266 K C -0.719 175.788 176.600 -0.154 0.000 1.010 266 K CA 0.141 56.335 56.287 -0.155 0.000 0.940 266 K CB 1.174 33.567 32.500 -0.179 0.000 0.983 266 K HN 0.376 nan 8.250 nan 0.000 0.475 267 V N 2.607 122.410 119.914 -0.186 0.000 2.638 267 V HA 0.466 4.587 4.120 0.000 0.000 0.306 267 V C -1.133 174.895 176.094 -0.109 0.000 1.052 267 V CA -0.824 61.395 62.300 -0.135 0.000 0.885 267 V CB 2.075 33.831 31.823 -0.113 0.000 0.999 267 V HN 0.416 nan 8.190 nan 0.000 0.424 268 V N 5.555 125.425 119.914 -0.074 0.000 2.709 268 V HA 0.581 4.701 4.120 0.000 0.000 0.308 268 V C -0.759 175.322 176.094 -0.022 0.000 1.062 268 V CA -0.625 61.672 62.300 -0.005 0.000 0.901 268 V CB 2.181 34.036 31.823 0.052 0.000 1.003 268 V HN 0.593 nan 8.190 nan 0.000 0.425 269 I N 3.040 123.604 120.570 -0.010 0.000 2.460 269 I HA 0.838 5.008 4.170 0.000 0.000 0.298 269 I C 0.574 176.694 176.117 0.005 0.000 0.989 269 I CA -0.137 61.145 61.300 -0.029 0.000 1.173 269 I CB 1.487 39.453 38.000 -0.058 0.000 1.338 269 I HN 0.769 nan 8.210 nan 0.000 0.456 270 G N 2.470 111.270 108.800 -0.001 0.000 2.690 270 G HA2 0.737 4.697 3.960 0.000 0.000 0.293 270 G HA3 0.737 4.697 3.960 0.000 0.000 0.293 270 G C -0.887 174.056 174.900 0.071 0.000 1.399 270 G CA -0.559 44.567 45.100 0.043 0.000 0.890 270 G HN 0.863 nan 8.290 nan 0.000 0.485 271 G N -1.015 107.860 108.800 0.127 0.000 3.140 271 G HA2 0.656 4.616 3.960 0.000 0.000 0.271 271 G HA3 0.656 4.616 3.960 0.000 0.000 0.271 271 G C -0.954 174.045 174.900 0.167 0.000 1.370 271 G CA -0.816 44.406 45.100 0.204 0.000 1.014 271 G HN 0.760 nan 8.290 nan 0.000 0.541 272 M N 0.502 120.163 119.600 0.102 0.000 2.150 272 M HA 0.313 4.793 4.480 0.000 0.000 0.255 272 M C -1.375 174.825 176.300 -0.167 0.000 0.963 272 M CA -0.483 54.697 55.300 -0.200 0.000 1.033 272 M CB 0.757 33.240 32.600 -0.194 0.000 2.007 272 M HN 0.668 nan 8.290 nan 0.000 0.462 273 Y N 0.674 121.034 120.300 0.100 0.000 3.001 273 Y HA -0.261 4.289 4.550 0.001 0.000 0.199 273 Y C -0.265 175.678 175.900 0.073 0.000 1.320 273 Y CA 0.676 58.766 58.100 -0.016 0.000 0.974 273 Y CB -2.228 36.310 38.460 0.130 0.000 1.291 273 Y HN 0.619 nan 8.280 nan 0.000 0.465 274 E N -0.395 119.964 120.200 0.263 0.000 2.301 274 E HA 0.356 4.706 4.350 0.000 0.000 0.275 274 E C -0.035 176.717 176.600 0.253 0.000 1.030 274 E CA -0.890 55.630 56.400 0.201 0.000 0.852 274 E CB 0.727 30.578 29.700 0.252 0.000 1.060 274 E HN 0.265 nan 8.360 nan 0.000 0.401 275 Y N -0.014 120.495 120.300 0.348 0.000 2.260 275 Y HA 0.148 4.698 4.550 0.001 0.000 0.339 275 Y C 1.770 177.869 175.900 0.333 0.000 1.317 275 Y CA 0.180 58.482 58.100 0.337 0.000 1.514 275 Y CB 0.298 38.956 38.460 0.330 0.000 1.382 275 Y HN 0.725 nan 8.280 nan 0.000 0.581 276 G N -0.180 108.908 108.800 0.479 0.000 2.572 276 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 276 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 276 G C 1.391 176.505 174.900 0.356 0.000 1.133 276 G CA 0.430 45.749 45.100 0.365 0.000 0.791 276 G HN 0.513 nan 8.290 nan 0.000 0.538 277 L N 0.870 122.318 121.223 0.375 0.000 1.973 277 L HA 0.078 4.418 4.340 0.000 0.000 0.208 277 L C 2.871 180.057 176.870 0.527 0.000 1.073 277 L CA 2.451 57.546 54.840 0.424 0.000 0.746 277 L CB -0.922 41.415 42.059 0.463 0.000 0.891 277 L HN 0.174 nan 8.230 nan 0.000 0.433 278 S N -0.843 115.108 115.700 0.418 0.000 2.382 278 S HA -0.238 4.232 4.470 0.000 0.000 0.228 278 S C 2.294 177.102 174.600 0.345 0.000 1.027 278 S CA 1.382 59.800 58.200 0.363 0.000 0.991 278 S CB -0.394 62.928 63.200 0.202 0.000 0.823 278 S HN 0.460 nan 8.310 nan 0.000 0.469 279 R N -0.957 119.750 120.500 0.344 0.000 2.091 279 R HA -0.167 4.173 4.340 0.000 0.000 0.238 279 R C 2.199 178.610 176.300 0.185 0.000 1.136 279 R CA 1.907 58.197 56.100 0.318 0.000 0.959 279 R CB -0.571 29.993 30.300 0.441 0.000 0.856 279 R HN 0.644 nan 8.270 nan 0.000 0.437 280 Y N 0.284 120.644 120.300 0.099 0.000 2.114 280 Y HA -0.252 4.298 4.550 0.001 0.000 0.284 280 Y C 1.698 177.394 175.900 -0.340 0.000 1.143 280 Y CA 1.967 59.944 58.100 -0.205 0.000 1.135 280 Y CB -0.584 37.741 38.460 -0.225 0.000 0.980 280 Y HN -0.018 nan 8.280 nan 0.000 0.499 281 F N -0.019 119.930 119.950 -0.002 0.000 2.171 281 F HA -0.203 4.324 4.527 0.000 0.000 0.300 281 F C 2.493 178.149 175.800 -0.240 0.000 1.090 281 F CA 1.889 59.791 58.000 -0.163 0.000 1.293 281 F CB -1.241 37.737 39.000 -0.036 0.000 1.013 281 F HN -0.024 nan 8.300 nan 0.000 0.486 282 T N 0.041 114.601 114.554 0.009 0.000 2.674 282 T HA -0.223 4.128 4.350 0.000 0.000 0.265 282 T C 2.339 176.935 174.700 -0.174 0.000 1.039 282 T CA 1.496 63.568 62.100 -0.046 0.000 1.150 282 T CB -0.786 68.110 68.868 0.046 0.000 0.864 282 T HN 0.300 nan 8.240 nan 0.000 0.427 283 A N 1.611 124.250 122.820 -0.301 0.000 1.883 283 A HA -0.128 4.192 4.320 0.000 0.000 0.217 283 A C 2.341 179.628 177.584 -0.495 0.000 1.186 283 A CA 2.058 53.849 52.037 -0.412 0.000 0.624 283 A CB -0.892 17.505 19.000 -1.005 0.000 0.822 283 A HN 0.514 nan 8.150 nan 0.000 0.444 284 M N -0.561 118.645 119.600 -0.656 0.000 2.103 284 M HA -0.228 4.252 4.480 0.000 0.000 0.255 284 M C 1.910 177.857 176.300 -0.589 0.000 1.074 284 M CA 2.034 56.803 55.300 -0.885 0.000 1.090 284 M CB -0.332 31.818 32.600 -0.750 0.000 1.325 284 M HN 0.450 nan 8.290 nan 0.000 0.403 285 L N -0.515 120.485 121.223 -0.373 0.000 2.156 285 L HA -0.083 4.257 4.340 0.000 0.000 0.208 285 L C 2.678 179.416 176.870 -0.220 0.000 1.095 285 L CA 0.828 55.514 54.840 -0.256 0.000 0.770 285 L CB -0.889 41.062 42.059 -0.180 0.000 0.914 285 L HN 0.380 nan 8.230 nan 0.000 0.439 286 A N 1.235 123.929 122.820 -0.211 0.000 2.019 286 A HA -0.204 4.116 4.320 0.000 0.000 0.219 286 A C 2.256 179.768 177.584 -0.121 0.000 1.164 286 A CA 1.558 53.519 52.037 -0.127 0.000 0.644 286 A CB -0.435 18.524 19.000 -0.069 0.000 0.805 286 A HN 0.494 nan 8.150 nan 0.000 0.449 287 R N 0.216 120.594 120.500 -0.203 0.000 2.237 287 R HA 0.025 4.365 4.340 0.000 0.000 0.219 287 R C 1.413 177.632 176.300 -0.135 0.000 1.080 287 R CA 1.494 57.497 56.100 -0.161 0.000 0.995 287 R CB -0.454 29.701 30.300 -0.242 0.000 0.875 287 R HN 0.418 nan 8.270 nan 0.000 0.462 288 K N 0.783 121.092 120.400 -0.152 0.000 2.459 288 K HA 0.123 4.443 4.320 0.000 0.000 0.193 288 K C 0.860 177.399 176.600 -0.100 0.000 1.030 288 K CA 0.508 56.724 56.287 -0.118 0.000 1.026 288 K CB 0.404 32.831 32.500 -0.123 0.000 0.809 288 K HN 0.331 nan 8.250 nan 0.000 0.504 289 G N 0.505 109.249 108.800 -0.094 0.000 2.537 289 G HA2 -0.016 3.944 3.960 0.000 0.000 0.273 289 G HA3 -0.016 3.944 3.960 0.000 0.000 0.273 289 G C -0.080 174.750 174.900 -0.117 0.000 1.189 289 G CA -0.520 44.523 45.100 -0.094 0.000 0.881 289 G HN 0.021 nan 8.290 nan 0.000 0.535 290 D N -0.976 119.295 120.400 -0.215 0.000 2.234 290 D HA 0.015 4.655 4.640 0.000 0.000 0.205 290 D C -0.216 175.846 176.300 -0.396 0.000 0.962 290 D CA 1.369 55.137 54.000 -0.386 0.000 0.855 290 D CB 0.272 40.689 40.800 -0.639 0.000 0.951 290 D HN 0.297 nan 8.370 nan 0.000 0.500 291 Y N -0.672 119.656 120.300 0.047 0.000 2.605 291 Y HA 0.364 4.913 4.550 -0.002 0.000 0.343 291 Y C -2.116 173.835 175.900 0.084 0.000 1.036 291 Y CA -3.081 55.075 58.100 0.094 0.000 1.065 291 Y CB 0.206 38.775 38.460 0.182 0.000 1.288 291 Y HN -0.318 nan 8.280 nan 0.000 0.481 292 P HA 0.122 nan 4.420 nan 0.000 0.265 292 P C 0.034 177.432 177.300 0.162 0.000 1.187 292 P CA 0.147 63.351 63.100 0.173 0.000 0.766 292 P CB 0.503 32.281 31.700 0.131 0.000 0.820 293 G N 1.318 110.193 108.800 0.126 0.000 2.504 293 G HA2 0.144 4.104 3.960 0.000 0.000 0.288 293 G HA3 0.144 4.104 3.960 0.000 0.000 0.288 293 G C -0.411 174.553 174.900 0.107 0.000 1.182 293 G CA -0.538 44.625 45.100 0.106 0.000 0.894 293 G HN 0.381 nan 8.290 nan 0.000 0.521 294 D N 0.757 121.216 120.400 0.098 0.000 2.662 294 D HA 0.155 4.795 4.640 0.000 0.000 0.228 294 D C -0.034 176.332 176.300 0.111 0.000 1.093 294 D CA 0.439 54.494 54.000 0.092 0.000 1.075 294 D CB 0.511 41.364 40.800 0.088 0.000 1.122 294 D HN -0.059 nan 8.370 nan 0.000 0.475 295 V N 0.855 120.850 119.914 0.135 0.000 2.487 295 V HA 0.318 4.438 4.120 0.000 0.000 0.298 295 V C 0.423 176.625 176.094 0.179 0.000 1.028 295 V CA -0.692 61.715 62.300 0.179 0.000 0.860 295 V CB 2.237 34.181 31.823 0.203 0.000 0.991 295 V HN 0.211 nan 8.190 nan 0.000 0.427 296 T N 6.408 121.044 114.554 0.137 0.000 2.797 296 T HA 0.581 4.931 4.350 0.000 0.000 0.279 296 T C -2.676 171.998 174.700 -0.043 0.000 0.991 296 T CA -2.009 60.055 62.100 -0.059 0.000 0.979 296 T CB 1.727 70.414 68.868 -0.303 0.000 0.943 296 T HN 0.439 nan 8.240 nan 0.000 0.444 297 P HA 0.197 nan 4.420 nan 0.000 0.267 297 P C -0.676 176.619 177.300 -0.008 0.000 1.195 297 P CA -0.239 62.768 63.100 -0.154 0.000 0.773 297 P CB 0.171 31.701 31.700 -0.283 0.000 0.837 298 A N 2.472 125.283 122.820 -0.015 0.000 2.565 298 A HA 0.367 4.687 4.320 0.000 0.000 0.237 298 A C 1.530 179.160 177.584 0.077 0.000 1.053 298 A CA 0.708 52.779 52.037 0.055 0.000 0.755 298 A CB -1.454 17.554 19.000 0.012 0.000 0.980 298 A HN 0.949 nan 8.150 nan 0.000 0.506 299 G N 0.644 109.515 108.800 0.119 0.000 2.179 299 G HA2 -0.344 3.616 3.960 0.000 0.000 0.257 299 G HA3 -0.344 3.616 3.960 0.000 0.000 0.257 299 G C 0.450 175.392 174.900 0.071 0.000 1.010 299 G CA 1.200 46.360 45.100 0.100 0.000 0.736 299 G HN 1.497 nan 8.290 nan 0.000 0.513 300 Y N -0.995 119.247 120.300 -0.097 0.000 2.441 300 Y HA 0.352 4.902 4.550 0.001 0.000 0.288 300 Y C 2.395 178.122 175.900 -0.287 0.000 1.118 300 Y CA 1.630 59.600 58.100 -0.217 0.000 1.215 300 Y CB 0.296 38.563 38.460 -0.321 0.000 1.118 300 Y HN 0.206 nan 8.280 nan 0.000 0.547 301 Y N -1.322 118.907 120.300 -0.118 0.000 2.500 301 Y HA 0.250 4.800 4.550 0.000 0.000 0.284 301 Y C -0.455 175.044 175.900 -0.668 0.000 1.118 301 Y CA -0.107 57.664 58.100 -0.549 0.000 1.241 301 Y CB 0.176 37.952 38.460 -1.139 0.000 1.171 301 Y HN -0.146 nan 8.280 nan 0.000 0.540 302 F N -0.300 119.798 119.950 0.247 0.000 2.507 302 F HA 0.376 4.904 4.527 0.001 0.000 0.328 302 F C 1.037 176.913 175.800 0.126 0.000 1.136 302 F CA -1.801 56.301 58.000 0.170 0.000 0.930 302 F CB 1.547 40.699 39.000 0.254 0.000 1.166 302 F HN -0.251 nan 8.300 nan 0.000 0.436 303 E N 1.585 121.933 120.200 0.247 0.000 2.023 303 E HA -0.165 4.186 4.350 0.000 0.000 0.196 303 E C 0.098 176.781 176.600 0.138 0.000 1.003 303 E CA 1.656 58.146 56.400 0.150 0.000 0.809 303 E CB 0.157 29.924 29.700 0.111 0.000 0.755 303 E HN 0.675 nan 8.360 nan 0.000 0.449 304 Q N 0.492 120.393 119.800 0.168 0.000 2.290 304 Q HA 0.245 4.585 4.340 0.000 0.000 0.259 304 Q C -1.300 174.820 176.000 0.199 0.000 0.941 304 Q CA -0.491 55.388 55.803 0.125 0.000 0.912 304 Q CB 1.669 30.465 28.738 0.097 0.000 1.244 304 Q HN 0.106 nan 8.270 nan 0.000 0.441 305 D N 0.608 121.065 120.400 0.096 0.000 2.350 305 D HA 0.185 4.825 4.640 0.000 0.000 0.238 305 D C 0.760 176.934 176.300 -0.210 0.000 0.989 305 D CA -0.390 53.651 54.000 0.068 0.000 0.921 305 D CB 2.239 43.125 40.800 0.143 0.000 1.297 305 D HN 0.368 nan 8.370 nan 0.000 0.490 306 V N -0.110 119.492 119.914 -0.520 0.000 2.809 306 V HA 0.077 4.197 4.120 0.000 0.000 0.256 306 V C 0.764 176.605 176.094 -0.421 0.000 1.080 306 V CA 0.630 62.494 62.300 -0.727 0.000 1.102 306 V CB -0.358 30.754 31.823 -1.185 0.000 0.705 306 V HN 0.243 nan 8.190 nan 0.000 0.475 307 V N 1.386 121.171 119.914 -0.215 0.000 2.407 307 V HA 0.792 4.912 4.120 0.000 0.000 0.291 307 V C 0.398 176.437 176.094 -0.092 0.000 1.018 307 V CA -0.418 61.803 62.300 -0.130 0.000 0.842 307 V CB 1.000 32.802 31.823 -0.036 0.000 0.996 307 V HN 0.483 nan 8.190 nan 0.000 0.426 308 A N 3.352 126.096 122.820 -0.126 0.000 2.454 308 A HA 0.522 4.842 4.320 0.000 0.000 0.260 308 A C 0.597 178.117 177.584 -0.107 0.000 1.106 308 A CA 0.105 52.029 52.037 -0.189 0.000 0.780 308 A CB -0.699 18.218 19.000 -0.139 0.000 1.044 308 A HN 1.277 nan 8.150 nan 0.000 0.498 309 H N 0.567 119.621 119.070 -0.028 0.000 2.692 309 H HA -0.145 4.411 4.556 0.000 0.000 0.316 309 H C 0.462 175.709 175.328 -0.135 0.000 1.176 309 H CA 0.893 56.897 56.048 -0.074 0.000 1.142 309 H CB -1.558 28.154 29.762 -0.084 0.000 1.475 309 H HN 0.621 nan 8.280 nan 0.000 0.423 310 S N 0.797 116.478 115.700 -0.032 0.000 2.416 310 S HA 0.424 4.894 4.470 0.000 0.000 0.302 310 S C 1.096 175.466 174.600 -0.383 0.000 1.120 310 S CA 0.440 58.590 58.200 -0.084 0.000 1.067 310 S CB 0.021 63.328 63.200 0.177 0.000 1.057 310 S HN 1.221 nan 8.310 nan 0.000 0.518 311 G N 4.619 112.763 108.800 -1.094 0.000 2.392 311 G HA2 -0.188 3.772 3.960 0.000 0.000 0.215 311 G HA3 -0.188 3.772 3.960 0.000 0.000 0.215 311 G C -0.252 174.345 174.900 -0.505 0.000 1.097 311 G CA -0.190 44.171 45.100 -1.232 0.000 0.840 311 G HN 0.839 nan 8.290 nan 0.000 0.492 312 I N 0.535 120.866 120.570 -0.399 0.000 2.416 312 I HA 0.586 4.757 4.170 0.000 0.000 0.288 312 I C 0.570 176.554 176.117 -0.221 0.000 1.051 312 I CA -1.116 60.053 61.300 -0.217 0.000 1.375 312 I CB 0.600 38.514 38.000 -0.144 0.000 1.407 312 I HN 0.222 nan 8.210 nan 0.000 0.516 313 L N 9.250 130.352 121.223 -0.202 0.000 2.313 313 L HA 0.400 4.740 4.340 0.000 0.000 0.282 313 L C -0.666 176.120 176.870 -0.141 0.000 1.092 313 L CA 0.330 55.042 54.840 -0.213 0.000 0.831 313 L CB 0.022 41.905 42.059 -0.292 0.000 1.159 313 L HN 0.601 nan 8.230 nan 0.000 0.442 314 K N 4.253 124.589 120.400 -0.108 0.000 2.601 314 K HA 0.267 4.587 4.320 0.000 0.000 0.249 314 K C -0.645 175.927 176.600 -0.046 0.000 0.966 314 K CA -0.418 55.825 56.287 -0.074 0.000 0.827 314 K CB 0.896 33.354 32.500 -0.070 0.000 1.178 314 K HN 0.666 nan 8.250 nan 0.000 0.437 315 E N 1.859 122.035 120.200 -0.041 0.000 2.297 315 E HA -0.248 4.103 4.350 0.000 0.000 0.228 315 E C 0.450 177.043 176.600 -0.011 0.000 1.213 315 E CA 1.014 57.398 56.400 -0.028 0.000 0.712 315 E CB -1.317 28.372 29.700 -0.018 0.000 1.202 315 E HN 1.119 nan 8.360 nan 0.000 0.376 316 G N -0.283 108.513 108.800 -0.006 0.000 2.155 316 G HA2 -0.381 3.579 3.960 0.000 0.000 0.257 316 G HA3 -0.381 3.579 3.960 0.000 0.000 0.257 316 G C 0.163 175.124 174.900 0.102 0.000 0.983 316 G CA 0.635 45.765 45.100 0.050 0.000 0.676 316 G HN 0.329 nan 8.290 nan 0.000 0.528 317 R N -1.080 119.451 120.500 0.052 0.000 2.744 317 R HA 0.689 5.029 4.340 0.000 0.000 0.279 317 R C -0.338 175.968 176.300 0.010 0.000 0.977 317 R CA -0.941 55.204 56.100 0.075 0.000 0.906 317 R CB 1.471 31.816 30.300 0.074 0.000 1.197 317 R HN 0.139 nan 8.270 nan 0.000 0.463 318 L N 2.019 123.277 121.223 0.057 0.000 2.295 318 L HA 0.438 4.779 4.340 0.000 0.000 0.285 318 L C -0.002 176.850 176.870 -0.031 0.000 1.035 318 L CA -0.602 54.217 54.840 -0.036 0.000 0.806 318 L CB 1.447 43.542 42.059 0.060 0.000 1.214 318 L HN 0.385 nan 8.230 nan 0.000 0.426 319 E N 3.243 123.280 120.200 -0.273 0.000 2.158 319 E HA 0.479 4.829 4.350 0.000 0.000 0.271 319 E C -1.432 174.855 176.600 -0.521 0.000 0.911 319 E CA -0.414 55.841 56.400 -0.241 0.000 0.767 319 E CB 2.320 31.916 29.700 -0.174 0.000 1.120 319 E HN 0.266 nan 8.360 nan 0.000 0.405 320 F N 2.582 122.309 119.950 -0.373 0.000 2.529 320 F HA 0.391 4.918 4.527 -0.000 0.000 0.320 320 F C 0.631 176.219 175.800 -0.355 0.000 1.118 320 F CA -0.988 56.755 58.000 -0.428 0.000 0.915 320 F CB 1.482 39.991 39.000 -0.818 0.000 1.161 320 F HN 0.201 nan 8.300 nan 0.000 0.445 321 R N 1.606 122.097 120.500 -0.015 0.000 2.873 321 R HA 0.637 4.977 4.340 0.000 0.000 0.264 321 R C -3.126 173.114 176.300 -0.100 0.000 1.026 321 R CA -2.334 53.752 56.100 -0.023 0.000 1.002 321 R CB 0.504 30.775 30.300 -0.048 0.000 1.174 321 R HN 0.202 nan 8.270 nan 0.000 0.488 322 P HA 0.003 nan 4.420 nan 0.000 0.261 322 P C -2.256 174.809 177.300 -0.392 0.000 1.173 322 P CA -0.351 62.508 63.100 -0.402 0.000 0.760 322 P CB -0.113 31.502 31.700 -0.141 0.000 0.783 323 P HA 0.200 nan 4.420 nan 0.000 0.282 323 P C -0.897 176.317 177.300 -0.144 0.000 1.274 323 P CA 0.222 63.148 63.100 -0.289 0.000 0.770 323 P CB 0.682 32.221 31.700 -0.269 0.000 0.867 324 L N 3.845 124.992 121.223 -0.126 0.000 2.305 324 L HA 0.360 4.700 4.340 0.000 0.000 0.284 324 L C 0.165 176.913 176.870 -0.203 0.000 1.013 324 L CA -1.258 53.506 54.840 -0.126 0.000 0.819 324 L CB 2.025 44.023 42.059 -0.101 0.000 1.227 324 L HN 0.088 nan 8.230 nan 0.000 0.417 325 V N 1.949 121.673 119.914 -0.317 0.000 2.470 325 V HA 0.006 4.126 4.120 0.000 0.000 0.276 325 V C 0.285 176.104 176.094 -0.458 0.000 1.040 325 V CA -0.268 61.710 62.300 -0.536 0.000 1.008 325 V CB 1.075 32.244 31.823 -1.090 0.000 0.990 325 V HN 0.621 nan 8.190 nan 0.000 0.477 326 D N 3.994 124.145 120.400 -0.415 0.000 2.357 326 D HA 0.032 4.672 4.640 0.000 0.000 0.265 326 D C 0.800 176.843 176.300 -0.428 0.000 1.334 326 D CA -0.034 53.756 54.000 -0.351 0.000 0.984 326 D CB 0.670 41.290 40.800 -0.299 0.000 1.077 326 D HN 0.485 nan 8.370 nan 0.000 0.514 327 I N 3.183 123.537 120.570 -0.360 0.000 2.756 327 I HA -0.202 3.968 4.170 0.000 0.000 0.262 327 I C 2.257 178.235 176.117 -0.232 0.000 1.225 327 I CA 1.297 62.399 61.300 -0.330 0.000 1.472 327 I CB -0.109 37.787 38.000 -0.173 0.000 1.094 327 I HN 0.492 nan 8.210 nan 0.000 0.454 328 T N -2.684 111.749 114.554 -0.201 0.000 2.904 328 T HA -0.134 4.217 4.350 0.000 0.000 0.267 328 T C 1.795 176.383 174.700 -0.186 0.000 1.059 328 T CA 0.790 62.798 62.100 -0.152 0.000 1.137 328 T CB -0.290 68.509 68.868 -0.116 0.000 0.879 328 T HN 0.345 nan 8.240 nan 0.000 0.467 329 Q N 0.517 120.164 119.800 -0.255 0.000 2.230 329 Q HA 0.221 4.561 4.340 0.000 0.000 0.202 329 Q C 0.874 176.702 176.000 -0.287 0.000 0.963 329 Q CA 0.383 56.030 55.803 -0.261 0.000 0.866 329 Q CB -0.252 28.279 28.738 -0.345 0.000 0.931 329 Q HN 0.558 nan 8.270 nan 0.000 0.452 330 L N 1.950 122.947 121.223 -0.378 0.000 2.417 330 L HA 0.048 4.388 4.340 0.000 0.000 0.268 330 L C 0.469 177.287 176.870 -0.086 0.000 1.158 330 L CA 0.004 54.679 54.840 -0.275 0.000 0.819 330 L CB 0.560 42.341 42.059 -0.464 0.000 1.112 330 L HN 0.018 nan 8.230 nan 0.000 0.458 331 Q N 2.511 122.319 119.800 0.013 0.000 2.351 331 Q HA 0.514 4.854 4.340 0.000 0.000 0.273 331 Q C -2.402 173.633 176.000 0.058 0.000 1.077 331 Q CA -1.997 53.728 55.803 -0.130 0.000 0.843 331 Q CB 1.906 30.436 28.738 -0.347 0.000 1.367 331 Q HN 0.284 nan 8.270 nan 0.000 0.449 332 P HA 0.037 nan 4.420 nan 0.000 0.274 332 P C 0.120 177.544 177.300 0.206 0.000 1.256 332 P CA -0.188 62.914 63.100 0.004 0.000 0.795 332 P CB 0.504 32.189 31.700 -0.026 0.000 1.038 333 Y N 0.711 121.084 120.300 0.123 0.000 2.153 333 Y HA -0.149 4.402 4.550 0.000 0.000 0.289 333 Y C 1.982 177.994 175.900 0.186 0.000 1.127 333 Y CA 1.828 60.034 58.100 0.177 0.000 1.131 333 Y CB -0.279 38.279 38.460 0.164 0.000 0.995 333 Y HN 0.276 nan 8.280 nan 0.000 0.505 334 E N 0.361 120.671 120.200 0.184 0.000 2.285 334 E HA 0.052 4.402 4.350 0.000 0.000 0.194 334 E C 1.124 177.758 176.600 0.057 0.000 0.997 334 E CA 0.683 57.130 56.400 0.079 0.000 0.845 334 E CB -0.398 29.400 29.700 0.163 0.000 0.782 334 E HN 0.480 nan 8.360 nan 0.000 0.491 335 G N -0.608 108.285 108.800 0.155 0.000 2.525 335 G HA2 0.223 4.183 3.960 0.000 0.000 0.287 335 G HA3 0.223 4.183 3.960 0.000 0.000 0.287 335 G C -0.626 174.239 174.900 -0.058 0.000 1.350 335 G CA -0.477 44.614 45.100 -0.015 0.000 1.039 335 G HN 0.151 nan 8.290 nan 0.000 0.513 336 H N -0.385 118.348 119.070 -0.561 0.000 2.505 336 H HA 0.388 4.944 4.556 0.000 0.000 0.338 336 H C -0.838 174.121 175.328 -0.614 0.000 1.057 336 H CA -0.689 55.100 56.048 -0.431 0.000 1.202 336 H CB 1.552 31.177 29.762 -0.229 0.000 1.466 336 H HN 0.393 nan 8.280 nan 0.000 0.499 337 H N 2.001 121.139 119.070 0.114 0.000 2.771 337 H HA 0.150 4.706 4.556 0.000 0.000 0.361 337 H C -0.478 174.917 175.328 0.112 0.000 1.108 337 H CA -0.769 55.378 56.048 0.164 0.000 1.201 337 H CB 1.459 31.337 29.762 0.195 0.000 1.681 337 H HN 0.702 nan 8.280 nan 0.000 0.534 338 H N 0.764 119.951 119.070 0.195 0.000 2.615 338 H HA 0.189 4.746 4.556 0.000 0.000 0.363 338 H C 0.509 175.970 175.328 0.221 0.000 1.148 338 H CA 0.319 56.459 56.048 0.153 0.000 1.401 338 H CB 0.910 30.728 29.762 0.094 0.000 1.461 338 H HN 0.473 nan 8.280 nan 0.000 0.588 339 H N 0.000 119.144 119.070 0.123 0.000 2.539 339 H HA 0.000 4.556 4.556 0.000 0.000 0.296 339 H CA 0.000 56.074 56.048 0.044 0.000 1.023 339 H CB 0.000 29.736 29.762 -0.042 0.000 1.292 339 H HN 0.000 nan 8.280 nan 0.000 0.496