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 3a2v_1_H DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVCT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRSLDWW FCWDTPASRD DVEEARRYLR RAAEKPAKLL YE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.227 177.300 -0.121 0.000 1.155 2 P CA 0.000 63.036 63.100 -0.107 0.000 0.800 2 P CB 0.000 31.652 31.700 -0.080 0.000 0.726 3 G N -0.824 107.887 108.800 -0.149 0.000 2.677 3 G HA2 0.544 4.504 3.960 -0.001 0.000 0.291 3 G HA3 0.544 4.504 3.960 -0.001 0.000 0.291 3 G C -1.524 173.311 174.900 -0.108 0.000 1.435 3 G CA -0.360 44.660 45.100 -0.133 0.000 0.826 3 G HN 0.492 nan 8.290 nan 0.000 0.491 4 S N -0.614 115.047 115.700 -0.064 0.000 2.537 4 S HA 0.711 5.180 4.470 -0.001 0.000 0.275 4 S C 0.156 174.754 174.600 -0.003 0.000 1.272 4 S CA -0.640 57.540 58.200 -0.033 0.000 1.050 4 S CB -0.003 63.184 63.200 -0.022 0.000 0.961 4 S HN 0.933 nan 8.310 nan 0.000 0.496 5 I N 1.729 122.314 120.570 0.025 0.000 2.828 5 I HA 0.695 4.865 4.170 -0.001 0.000 0.302 5 I C -2.803 173.379 176.117 0.109 0.000 1.101 5 I CA -3.000 58.366 61.300 0.111 0.000 1.031 5 I CB 1.490 39.588 38.000 0.163 0.000 1.231 5 I HN 0.354 nan 8.210 nan 0.000 0.427 6 P HA 0.323 nan 4.420 nan 0.000 0.269 6 P C -1.088 176.313 177.300 0.168 0.000 1.217 6 P CA -0.058 63.107 63.100 0.109 0.000 0.783 6 P CB 0.503 32.248 31.700 0.076 0.000 0.898 7 L N 1.387 122.675 121.223 0.109 0.000 2.333 7 L HA 0.476 4.816 4.340 -0.001 0.000 0.269 7 L C 0.443 177.368 176.870 0.092 0.000 1.010 7 L CA -1.254 53.645 54.840 0.098 0.000 0.818 7 L CB 1.224 43.317 42.059 0.057 0.000 1.306 7 L HN 0.257 nan 8.230 nan 0.000 0.430 8 I N 1.753 122.371 120.570 0.080 0.000 2.752 8 I HA 0.028 4.197 4.170 -0.001 0.000 0.289 8 I C 1.306 177.447 176.117 0.039 0.000 1.197 8 I CA 1.358 62.693 61.300 0.059 0.000 1.432 8 I CB 0.353 38.380 38.000 0.045 0.000 1.359 8 I HN 0.984 nan 8.210 nan 0.000 0.571 9 G N 4.094 112.911 108.800 0.028 0.000 2.217 9 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.246 9 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.246 9 G C 0.135 175.044 174.900 0.015 0.000 0.990 9 G CA -0.377 44.731 45.100 0.014 0.000 0.627 9 G HN 0.634 nan 8.290 nan 0.000 0.522 10 E N 0.588 120.805 120.200 0.028 0.000 2.313 10 E HA 0.435 4.785 4.350 -0.001 0.000 0.272 10 E C 0.644 177.264 176.600 0.035 0.000 1.038 10 E CA -0.807 55.608 56.400 0.025 0.000 0.863 10 E CB 0.986 30.699 29.700 0.022 0.000 1.060 10 E HN 0.313 nan 8.360 nan 0.000 0.402 11 R N 2.322 122.841 120.500 0.033 0.000 2.570 11 R HA 0.004 4.344 4.340 -0.001 0.000 0.277 11 R C -0.440 175.914 176.300 0.091 0.000 1.039 11 R CA -0.198 55.941 56.100 0.065 0.000 1.065 11 R CB 0.262 30.597 30.300 0.058 0.000 0.964 11 R HN 0.438 nan 8.270 nan 0.000 0.428 12 F N 6.835 126.795 119.950 0.016 0.000 2.608 12 F HA 0.088 4.615 4.527 -0.001 0.000 0.380 12 F C -1.652 174.165 175.800 0.028 0.000 1.083 12 F CA -1.386 56.629 58.000 0.026 0.000 1.266 12 F CB 0.441 39.496 39.000 0.092 0.000 1.076 12 F HN 0.502 nan 8.300 nan 0.000 0.574 13 P HA -0.102 nan 4.420 nan 0.000 0.258 13 P C -0.679 176.591 177.300 -0.050 0.000 1.172 13 P CA 0.397 63.308 63.100 -0.315 0.000 0.762 13 P CB 0.285 31.692 31.700 -0.487 0.000 0.764 14 E N 4.156 124.379 120.200 0.038 0.000 2.493 14 E HA 0.091 4.440 4.350 -0.001 0.000 0.255 14 E C 0.210 176.848 176.600 0.063 0.000 0.999 14 E CA 0.828 57.280 56.400 0.087 0.000 0.934 14 E CB 0.123 29.852 29.700 0.050 0.000 0.940 14 E HN 0.448 nan 8.360 nan 0.000 0.473 15 M N 1.094 120.751 119.600 0.096 0.000 2.426 15 M HA 0.394 4.874 4.480 -0.001 0.000 0.289 15 M C -0.985 175.344 176.300 0.049 0.000 1.168 15 M CA -0.799 54.538 55.300 0.062 0.000 0.933 15 M CB 1.841 34.482 32.600 0.069 0.000 1.750 15 M HN -0.010 nan 8.290 nan 0.000 0.494 16 E N 2.165 122.377 120.200 0.021 0.000 2.259 16 E HA 0.585 4.934 4.350 -0.001 0.000 0.281 16 E C -0.797 175.802 176.600 -0.003 0.000 1.027 16 E CA -0.730 55.670 56.400 0.000 0.000 0.838 16 E CB 2.352 32.048 29.700 -0.006 0.000 1.066 16 E HN 0.586 nan 8.360 nan 0.000 0.401 17 V N 0.127 120.029 119.914 -0.021 0.000 2.876 17 V HA 0.532 4.652 4.120 -0.001 0.000 0.312 17 V C -0.261 175.810 176.094 -0.039 0.000 1.085 17 V CA -0.821 61.467 62.300 -0.020 0.000 0.945 17 V CB 2.030 33.847 31.823 -0.010 0.000 1.017 17 V HN 0.495 nan 8.190 nan 0.000 0.428 18 T N 3.657 118.192 114.554 -0.031 0.000 2.744 18 T HA 0.631 4.980 4.350 -0.001 0.000 0.291 18 T C 0.307 174.991 174.700 -0.028 0.000 0.957 18 T CA 0.235 62.312 62.100 -0.039 0.000 1.002 18 T CB 0.829 69.669 68.868 -0.047 0.000 0.919 18 T HN 1.248 nan 8.240 nan 0.000 0.468 19 T N -0.740 113.797 114.554 -0.028 0.000 2.938 19 T HA 0.380 4.730 4.350 -0.001 0.000 0.285 19 T C 0.759 175.475 174.700 0.025 0.000 1.028 19 T CA -0.897 61.203 62.100 -0.000 0.000 1.005 19 T CB 1.314 70.151 68.868 -0.050 0.000 1.157 19 T HN 0.428 nan 8.240 nan 0.000 0.550 20 D N -1.304 119.141 120.400 0.075 0.000 2.363 20 D HA -0.048 4.592 4.640 -0.001 0.000 0.226 20 D C 0.994 177.429 176.300 0.225 0.000 1.020 20 D CA 0.661 54.726 54.000 0.108 0.000 0.892 20 D CB -0.634 40.258 40.800 0.154 0.000 0.900 20 D HN 0.847 nan 8.370 nan 0.000 0.531 21 H N -0.963 118.099 119.070 -0.015 0.000 2.705 21 H HA 0.422 4.978 4.556 -0.001 0.000 0.269 21 H C 0.961 176.266 175.328 -0.038 0.000 0.998 21 H CA -0.152 55.883 56.048 -0.022 0.000 1.193 21 H CB 1.082 30.835 29.762 -0.016 0.000 1.485 21 H HN 0.298 nan 8.280 nan 0.000 0.521 22 G N 0.575 109.416 108.800 0.069 0.000 2.331 22 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.402 22 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.402 22 G C -1.390 173.489 174.900 -0.036 0.000 1.275 22 G CA -0.730 44.373 45.100 0.005 0.000 1.003 22 G HN 0.033 nan 8.290 nan 0.000 0.500 23 V N 1.026 120.912 119.914 -0.047 0.000 2.465 23 V HA 0.661 4.781 4.120 -0.001 0.000 0.279 23 V C 0.823 176.853 176.094 -0.107 0.000 1.045 23 V CA 0.318 62.580 62.300 -0.064 0.000 0.938 23 V CB 0.672 32.471 31.823 -0.040 0.000 0.986 23 V HN 1.048 nan 8.190 nan 0.000 0.467 24 I N 1.544 122.024 120.570 -0.150 0.000 2.969 24 I HA 0.695 4.865 4.170 -0.001 0.000 0.307 24 I C -0.707 175.329 176.117 -0.136 0.000 1.149 24 I CA -1.173 59.993 61.300 -0.223 0.000 1.008 24 I CB 2.172 39.837 38.000 -0.558 0.000 1.232 24 I HN 0.424 nan 8.210 nan 0.000 0.435 25 K N 4.143 124.489 120.400 -0.091 0.000 2.211 25 K HA 0.656 4.975 4.320 -0.001 0.000 0.275 25 K C -1.454 175.118 176.600 -0.047 0.000 1.024 25 K CA -0.523 55.742 56.287 -0.038 0.000 0.887 25 K CB 1.159 33.656 32.500 -0.005 0.000 1.084 25 K HN 0.663 nan 8.250 nan 0.000 0.463 26 L N 6.455 127.677 121.223 -0.001 0.000 2.325 26 L HA 0.438 4.778 4.340 -0.001 0.000 0.278 26 L C -1.570 175.411 176.870 0.184 0.000 1.023 26 L CA -2.100 52.748 54.840 0.013 0.000 0.811 26 L CB 1.923 43.992 42.059 0.017 0.000 1.249 26 L HN 0.646 nan 8.230 nan 0.000 0.431 27 P HA 0.031 nan 4.420 nan 0.000 0.255 27 P C 0.228 177.589 177.300 0.101 0.000 1.248 27 P CA 0.200 63.398 63.100 0.164 0.000 0.807 27 P CB 0.360 32.296 31.700 0.393 0.000 1.150 28 D N -0.073 120.365 120.400 0.063 0.000 2.149 28 D HA -0.235 4.405 4.640 -0.001 0.000 0.194 28 D C 1.865 178.138 176.300 -0.045 0.000 1.001 28 D CA 1.420 55.435 54.000 0.025 0.000 0.849 28 D CB -1.193 39.617 40.800 0.016 0.000 0.939 28 D HN 0.322 nan 8.370 nan 0.000 0.449 29 H N -1.253 117.671 119.070 -0.243 0.000 2.390 29 H HA -0.194 4.362 4.556 -0.001 0.000 0.298 29 H C 1.411 176.445 175.328 -0.491 0.000 1.106 29 H CA 1.762 57.550 56.048 -0.435 0.000 1.297 29 H CB -0.114 29.229 29.762 -0.699 0.000 1.375 29 H HN 0.337 nan 8.280 nan 0.000 0.509 30 Y N -2.008 118.245 120.300 -0.079 0.000 2.343 30 Y HA -0.001 4.549 4.550 -0.001 0.000 0.294 30 Y C 2.647 178.562 175.900 0.025 0.000 1.122 30 Y CA 0.553 58.633 58.100 -0.033 0.000 1.173 30 Y CB -0.098 38.362 38.460 -0.000 0.000 1.077 30 Y HN -0.001 nan 8.280 nan 0.000 0.542 31 V N 0.334 120.354 119.914 0.177 0.000 2.282 31 V HA -0.347 3.773 4.120 -0.001 0.000 0.249 31 V C 2.396 178.520 176.094 0.050 0.000 1.057 31 V CA 2.388 64.754 62.300 0.110 0.000 1.032 31 V CB -1.121 30.756 31.823 0.090 0.000 0.645 31 V HN 0.593 nan 8.190 nan 0.000 0.447 32 S N -0.202 115.495 115.700 -0.005 0.000 2.469 32 S HA -0.241 4.229 4.470 -0.001 0.000 0.238 32 S C 1.625 176.204 174.600 -0.035 0.000 0.998 32 S CA 1.429 59.609 58.200 -0.034 0.000 0.957 32 S CB -0.414 62.740 63.200 -0.077 0.000 0.764 32 S HN 0.780 nan 8.310 nan 0.000 0.514 33 Q N 0.329 120.114 119.800 -0.024 0.000 2.282 33 Q HA 0.340 4.679 4.340 -0.001 0.000 0.206 33 Q C 1.123 177.164 176.000 0.068 0.000 0.878 33 Q CA 0.134 55.940 55.803 0.005 0.000 0.944 33 Q CB 0.316 29.052 28.738 -0.005 0.000 1.100 33 Q HN 0.718 nan 8.270 nan 0.000 0.509 34 G N 2.092 110.945 108.800 0.087 0.000 2.198 34 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.260 34 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.260 34 G C -0.226 174.792 174.900 0.197 0.000 1.025 34 G CA 0.396 45.569 45.100 0.122 0.000 0.769 34 G HN 0.185 nan 8.290 nan 0.000 0.507 35 K N -1.044 119.498 120.400 0.236 0.000 2.164 35 K HA 0.517 4.836 4.320 -0.001 0.000 0.258 35 K C -0.018 176.820 176.600 0.397 0.000 0.951 35 K CA -0.984 55.497 56.287 0.323 0.000 0.844 35 K CB 1.067 33.754 32.500 0.312 0.000 1.099 35 K HN 0.137 nan 8.250 nan 0.000 0.435 36 W N 2.846 124.205 121.300 0.099 0.000 2.129 36 W HA 0.281 4.941 4.660 -0.001 0.000 0.349 36 W C 0.142 176.688 176.519 0.044 0.000 1.279 36 W CA -0.131 57.241 57.345 0.045 0.000 1.306 36 W CB 0.108 29.564 29.460 -0.008 0.000 1.140 36 W HN 0.427 nan 8.180 nan 0.000 0.613 37 F N -1.106 118.822 119.950 -0.037 0.000 2.599 37 F HA 0.781 5.307 4.527 -0.001 0.000 0.311 37 F C -1.378 174.310 175.800 -0.188 0.000 1.076 37 F CA -1.729 56.085 58.000 -0.309 0.000 0.937 37 F CB 0.752 39.216 39.000 -0.893 0.000 1.282 37 F HN -0.068 nan 8.300 nan 0.000 0.460 38 V N 3.703 123.546 119.914 -0.118 0.000 2.357 38 V HA 0.380 4.499 4.120 -0.001 0.000 0.284 38 V C -0.544 175.537 176.094 -0.022 0.000 1.018 38 V CA -0.628 61.600 62.300 -0.120 0.000 0.841 38 V CB 1.389 33.102 31.823 -0.183 0.000 0.991 38 V HN 0.845 nan 8.190 nan 0.000 0.437 39 L N 7.474 128.750 121.223 0.087 0.000 2.264 39 L HA 0.725 5.065 4.340 -0.001 0.000 0.289 39 L C -0.724 176.281 176.870 0.226 0.000 1.044 39 L CA -0.284 54.640 54.840 0.139 0.000 0.807 39 L CB 0.645 42.824 42.059 0.200 0.000 1.192 39 L HN 0.685 nan 8.230 nan 0.000 0.425 40 F N 2.712 122.617 119.950 -0.075 0.000 2.577 40 F HA 0.855 5.382 4.527 -0.001 0.000 0.318 40 F C -0.502 175.340 175.800 0.070 0.000 1.065 40 F CA -0.686 57.291 58.000 -0.039 0.000 0.929 40 F CB 1.487 40.343 39.000 -0.240 0.000 1.237 40 F HN 0.426 nan 8.300 nan 0.000 0.468 41 S N 0.924 116.737 115.700 0.189 0.000 2.607 41 S HA 0.734 5.204 4.470 -0.001 0.000 0.303 41 S C -1.343 173.454 174.600 0.327 0.000 1.086 41 S CA -0.562 57.725 58.200 0.145 0.000 0.995 41 S CB 1.632 64.934 63.200 0.169 0.000 1.084 41 S HN 1.180 nan 8.310 nan 0.000 0.507 42 H N -1.012 118.173 119.070 0.192 0.000 2.961 42 H HA 0.495 5.051 4.556 -0.001 0.000 0.371 42 H C -2.935 172.483 175.328 0.150 0.000 1.190 42 H CA -1.947 54.248 56.048 0.244 0.000 1.138 42 H CB 1.022 31.032 29.762 0.414 0.000 1.816 42 H HN 0.387 nan 8.280 nan 0.000 0.551 43 P HA 0.003 nan 4.420 nan 0.000 0.215 43 P C 0.137 177.340 177.300 -0.162 0.000 1.157 43 P CA 1.645 64.745 63.100 -0.001 0.000 0.863 43 P CB 0.380 32.093 31.700 0.022 0.000 0.787 44 A N -0.690 122.039 122.820 -0.153 0.000 2.513 44 A HA 0.406 4.726 4.320 -0.001 0.000 0.296 44 A C -1.182 176.187 177.584 -0.358 0.000 1.052 44 A CA -0.650 51.220 52.037 -0.277 0.000 0.714 44 A CB 0.707 19.436 19.000 -0.451 0.000 1.279 44 A HN -0.167 nan 8.150 nan 0.000 0.397 45 D N 0.545 120.609 120.400 -0.559 0.000 2.419 45 D HA 0.361 5.001 4.640 -0.001 0.000 0.236 45 D C 0.445 176.132 176.300 -1.023 0.000 1.165 45 D CA 0.860 53.985 54.000 -1.459 0.000 0.882 45 D CB -0.192 40.093 40.800 -0.858 0.000 1.201 45 D HN 0.568 nan 8.370 nan 0.000 0.443 46 F N -1.868 117.203 119.950 -1.466 0.000 3.074 46 F HA -0.266 4.261 4.527 -0.001 0.000 0.289 46 F C 0.683 176.238 175.800 -0.409 0.000 0.863 46 F CA 0.769 58.372 58.000 -0.663 0.000 1.121 46 F CB -1.980 36.744 39.000 -0.460 0.000 1.169 46 F HN 0.305 nan 8.300 nan 0.000 0.570 47 T N -3.103 111.294 114.554 -0.262 0.000 2.907 47 T HA 0.597 4.946 4.350 -0.001 0.000 0.292 47 T C -1.533 173.177 174.700 0.017 0.000 1.043 47 T CA -1.578 60.462 62.100 -0.098 0.000 1.003 47 T CB 3.002 71.808 68.868 -0.103 0.000 1.084 47 T HN -0.212 nan 8.240 nan 0.000 0.483 48 P HA 0.026 nan 4.420 nan 0.000 0.217 48 P C 1.702 179.084 177.300 0.137 0.000 1.154 48 P CA 0.434 63.588 63.100 0.089 0.000 0.841 48 P CB -0.114 31.625 31.700 0.065 0.000 0.788 49 V N 0.666 120.656 119.914 0.126 0.000 2.307 49 V HA -0.246 3.874 4.120 -0.001 0.000 0.245 49 V C 2.889 179.116 176.094 0.221 0.000 1.045 49 V CA 2.084 64.473 62.300 0.148 0.000 1.024 49 V CB -1.681 30.219 31.823 0.128 0.000 0.651 49 V HN 0.148 nan 8.190 nan 0.000 0.449 50 C N -0.081 119.379 119.300 0.266 0.000 2.401 50 C HA -0.212 4.248 4.460 -0.001 0.000 0.276 50 C C 2.973 178.295 174.990 0.553 0.000 1.233 50 C CA 1.757 61.026 59.018 0.419 0.000 1.753 50 C CB -1.539 26.410 27.740 0.347 0.000 2.029 50 C HN 0.622 nan 8.230 nan 0.000 0.478 51 T N 1.112 115.957 114.554 0.484 0.000 2.746 51 T HA -0.188 4.161 4.350 -0.001 0.000 0.267 51 T C 1.962 176.812 174.700 0.249 0.000 1.039 51 T CA 2.366 64.679 62.100 0.355 0.000 1.142 51 T CB -0.666 68.381 68.868 0.298 0.000 0.866 51 T HN 0.857 nan 8.240 nan 0.000 0.444 52 T N 1.089 115.778 114.554 0.225 0.000 2.788 52 T HA -0.114 4.236 4.350 -0.001 0.000 0.268 52 T C 1.747 176.541 174.700 0.157 0.000 1.044 52 T CA 1.324 63.522 62.100 0.163 0.000 1.139 52 T CB -0.405 68.535 68.868 0.120 0.000 0.867 52 T HN 0.489 nan 8.240 nan 0.000 0.454 53 E N 0.200 120.531 120.200 0.217 0.000 2.072 53 E HA 0.008 4.358 4.350 -0.001 0.000 0.191 53 E C 1.855 178.616 176.600 0.269 0.000 0.985 53 E CA 0.956 57.463 56.400 0.179 0.000 0.801 53 E CB -0.302 29.540 29.700 0.236 0.000 0.750 53 E HN 0.512 nan 8.360 nan 0.000 0.452 54 F N 0.592 120.678 119.950 0.228 0.000 2.134 54 F HA -0.197 4.330 4.527 -0.001 0.000 0.299 54 F C 2.303 178.205 175.800 0.171 0.000 1.097 54 F CA 0.830 58.967 58.000 0.230 0.000 1.264 54 F CB -0.379 38.537 39.000 -0.140 0.000 1.001 54 F HN -0.130 nan 8.300 nan 0.000 0.479 55 V N -1.413 118.635 119.914 0.223 0.000 2.358 55 V HA -0.284 3.836 4.120 -0.001 0.000 0.246 55 V C 2.495 178.657 176.094 0.113 0.000 1.047 55 V CA 1.969 64.349 62.300 0.133 0.000 1.035 55 V CB -0.830 31.052 31.823 0.100 0.000 0.658 55 V HN 0.388 nan 8.190 nan 0.000 0.452 56 S N -0.497 115.241 115.700 0.064 0.000 2.359 56 S HA -0.198 4.272 4.470 -0.001 0.000 0.224 56 S C 1.890 176.457 174.600 -0.055 0.000 1.035 56 S CA 1.850 60.018 58.200 -0.053 0.000 1.018 56 S CB -0.429 62.660 63.200 -0.184 0.000 0.876 56 S HN 0.521 nan 8.310 nan 0.000 0.448 57 F N 1.768 121.691 119.950 -0.046 0.000 2.134 57 F HA -0.031 4.495 4.527 -0.001 0.000 0.299 57 F C 2.635 178.558 175.800 0.205 0.000 1.097 57 F CA 0.949 58.924 58.000 -0.042 0.000 1.264 57 F CB -0.651 38.130 39.000 -0.365 0.000 1.001 57 F HN 0.292 nan 8.300 nan 0.000 0.479 58 A N 0.189 123.284 122.820 0.458 0.000 1.883 58 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 58 A C 2.306 180.051 177.584 0.268 0.000 1.186 58 A CA 1.444 53.691 52.037 0.351 0.000 0.624 58 A CB -0.571 18.531 19.000 0.170 0.000 0.822 58 A HN 0.181 nan 8.150 nan 0.000 0.444 59 R N -0.549 120.059 120.500 0.180 0.000 2.152 59 R HA -0.053 4.287 4.340 -0.001 0.000 0.232 59 R C 1.682 178.066 176.300 0.139 0.000 1.117 59 R CA 1.382 57.557 56.100 0.125 0.000 0.981 59 R CB -0.308 30.030 30.300 0.064 0.000 0.870 59 R HN 0.540 nan 8.270 nan 0.000 0.451 60 R N -0.937 119.670 120.500 0.177 0.000 2.334 60 R HA 0.019 4.359 4.340 -0.001 0.000 0.216 60 R C 1.434 177.921 176.300 0.312 0.000 0.905 60 R CA -0.127 56.059 56.100 0.144 0.000 1.064 60 R CB -0.010 30.307 30.300 0.029 0.000 1.046 60 R HN 0.175 nan 8.270 nan 0.000 0.508 61 Y N 2.037 122.496 120.300 0.264 0.000 2.181 61 Y HA -0.195 4.355 4.550 -0.001 0.000 0.288 61 Y C 1.862 177.904 175.900 0.236 0.000 1.146 61 Y CA 1.583 59.868 58.100 0.310 0.000 1.164 61 Y CB 0.266 38.897 38.460 0.285 0.000 0.982 61 Y HN -0.058 nan 8.280 nan 0.000 0.515 62 E N 0.250 120.544 120.200 0.156 0.000 2.153 62 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 62 E C 1.736 178.322 176.600 -0.024 0.000 0.988 62 E CA 1.362 57.775 56.400 0.021 0.000 0.811 62 E CB -0.330 29.421 29.700 0.085 0.000 0.746 62 E HN 0.603 nan 8.360 nan 0.000 0.466 63 D N -0.128 120.256 120.400 -0.026 0.000 2.117 63 D HA -0.090 4.549 4.640 -0.001 0.000 0.198 63 D C 1.885 178.071 176.300 -0.191 0.000 0.982 63 D CA 0.630 54.564 54.000 -0.110 0.000 0.828 63 D CB -0.429 40.256 40.800 -0.193 0.000 0.967 63 D HN 0.169 nan 8.370 nan 0.000 0.464 64 F N 1.227 121.091 119.950 -0.143 0.000 2.134 64 F HA -0.162 4.364 4.527 -0.001 0.000 0.299 64 F C 2.653 178.344 175.800 -0.182 0.000 1.097 64 F CA 0.859 58.757 58.000 -0.171 0.000 1.264 64 F CB -0.118 38.784 39.000 -0.164 0.000 1.001 64 F HN -0.115 nan 8.300 nan 0.000 0.479 65 Q N 0.098 119.853 119.800 -0.074 0.000 2.084 65 Q HA -0.213 4.127 4.340 -0.001 0.000 0.202 65 Q C 2.304 178.273 176.000 -0.050 0.000 0.978 65 Q CA 1.295 57.020 55.803 -0.130 0.000 0.844 65 Q CB -0.587 27.993 28.738 -0.262 0.000 0.898 65 Q HN 0.416 nan 8.270 nan 0.000 0.426 66 R N 0.379 120.852 120.500 -0.045 0.000 2.152 66 R HA -0.036 4.304 4.340 -0.001 0.000 0.232 66 R C 2.040 178.322 176.300 -0.030 0.000 1.117 66 R CA 0.621 56.706 56.100 -0.026 0.000 0.981 66 R CB -0.030 30.258 30.300 -0.020 0.000 0.870 66 R HN 0.202 nan 8.270 nan 0.000 0.451 67 L N -0.497 120.698 121.223 -0.046 0.000 2.599 67 L HA 0.162 4.501 4.340 -0.001 0.000 0.230 67 L C 0.905 177.729 176.870 -0.078 0.000 1.141 67 L CA 0.492 55.283 54.840 -0.081 0.000 0.877 67 L CB 0.189 42.172 42.059 -0.128 0.000 1.009 67 L HN 0.501 nan 8.230 nan 0.000 0.447 68 G N 0.927 109.718 108.800 -0.015 0.000 2.225 68 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.264 68 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.264 68 G C -0.214 174.740 174.900 0.089 0.000 1.060 68 G CA 0.081 45.205 45.100 0.040 0.000 0.833 68 G HN 0.128 nan 8.290 nan 0.000 0.498 69 V N 0.523 120.486 119.914 0.082 0.000 2.444 69 V HA 0.479 4.599 4.120 -0.001 0.000 0.294 69 V C -0.173 175.961 176.094 0.067 0.000 1.022 69 V CA -1.199 61.181 62.300 0.134 0.000 0.850 69 V CB 1.867 33.804 31.823 0.190 0.000 0.992 69 V HN 0.290 nan 8.190 nan 0.000 0.426 70 D N 3.443 123.860 120.400 0.029 0.000 2.340 70 D HA 0.634 5.273 4.640 -0.001 0.000 0.251 70 D C -0.531 175.639 176.300 -0.218 0.000 1.080 70 D CA -0.189 53.786 54.000 -0.042 0.000 0.971 70 D CB 2.331 43.137 40.800 0.010 0.000 1.137 70 D HN 0.287 nan 8.370 nan 0.000 0.475 71 L N 1.365 122.453 121.223 -0.224 0.000 2.342 71 L HA 0.626 4.966 4.340 -0.001 0.000 0.271 71 L C -0.340 176.365 176.870 -0.276 0.000 1.008 71 L CA -0.841 53.728 54.840 -0.452 0.000 0.818 71 L CB 2.316 43.831 42.059 -0.906 0.000 1.296 71 L HN 0.216 nan 8.230 nan 0.000 0.427 72 I N 0.887 121.292 120.570 -0.275 0.000 2.610 72 I HA 0.567 4.737 4.170 -0.001 0.000 0.289 72 I C -0.174 175.722 176.117 -0.367 0.000 1.163 72 I CA -0.131 61.068 61.300 -0.168 0.000 1.044 72 I CB 1.871 39.803 38.000 -0.114 0.000 1.251 72 I HN 0.635 nan 8.210 nan 0.000 0.424 73 G N 6.952 115.527 108.800 -0.376 0.000 2.531 73 G HA2 0.687 4.647 3.960 -0.001 0.000 0.313 73 G HA3 0.687 4.647 3.960 -0.001 0.000 0.313 73 G C -1.470 173.266 174.900 -0.274 0.000 1.238 73 G CA -0.529 44.130 45.100 -0.736 0.000 0.994 73 G HN 0.533 nan 8.290 nan 0.000 0.493 74 L N 0.224 121.356 121.223 -0.152 0.000 2.611 74 L HA 0.628 4.967 4.340 -0.001 0.000 0.260 74 L C -0.702 176.131 176.870 -0.062 0.000 0.924 74 L CA -0.399 54.423 54.840 -0.029 0.000 0.901 74 L CB 1.179 43.229 42.059 -0.014 0.000 1.369 74 L HN 1.069 nan 8.230 nan 0.000 0.415 75 S N 2.356 118.027 115.700 -0.049 0.000 2.656 75 S HA 0.530 4.999 4.470 -0.001 0.000 0.273 75 S C 0.551 175.149 174.600 -0.004 0.000 1.168 75 S CA -0.028 58.067 58.200 -0.176 0.000 0.817 75 S CB 1.543 64.394 63.200 -0.582 0.000 1.146 75 S HN 1.176 nan 8.310 nan 0.000 0.475 76 V N -1.448 118.462 119.914 -0.006 0.000 3.573 76 V HA 0.252 4.372 4.120 -0.001 0.000 0.270 76 V C 0.102 176.192 176.094 -0.006 0.000 1.221 76 V CA 0.215 62.517 62.300 0.004 0.000 1.163 76 V CB -1.453 30.363 31.823 -0.012 0.000 0.847 76 V HN 0.706 nan 8.190 nan 0.000 0.468 77 D N 2.091 122.489 120.400 -0.003 0.000 2.377 77 D HA 0.272 4.911 4.640 -0.001 0.000 0.245 77 D C 0.677 176.812 176.300 -0.275 0.000 1.196 77 D CA 0.718 54.673 54.000 -0.075 0.000 0.962 77 D CB 1.569 42.352 40.800 -0.027 0.000 1.127 77 D HN 0.558 nan 8.370 nan 0.000 0.471 78 S N -0.988 114.567 115.700 -0.241 0.000 2.624 78 S HA 0.094 4.564 4.470 -0.001 0.000 0.263 78 S C 1.539 175.794 174.600 -0.574 0.000 1.287 78 S CA -0.491 57.539 58.200 -0.284 0.000 0.990 78 S CB 1.137 64.340 63.200 0.005 0.000 0.950 78 S HN 0.363 nan 8.310 nan 0.000 0.561 79 V N -1.029 118.542 119.914 -0.572 0.000 2.490 79 V HA -0.071 4.049 4.120 -0.001 0.000 0.250 79 V C 1.858 177.721 176.094 -0.385 0.000 1.061 79 V CA 1.490 63.479 62.300 -0.519 0.000 1.064 79 V CB -1.696 29.814 31.823 -0.522 0.000 0.670 79 V HN 0.813 nan 8.190 nan 0.000 0.461 80 F N 1.506 121.442 119.950 -0.024 0.000 2.113 80 F HA -0.078 4.448 4.527 -0.001 0.000 0.297 80 F C 3.060 178.916 175.800 0.094 0.000 1.103 80 F CA 1.777 59.800 58.000 0.038 0.000 1.248 80 F CB -1.018 37.995 39.000 0.022 0.000 0.999 80 F HN 0.209 nan 8.300 nan 0.000 0.475 81 S N -0.410 115.422 115.700 0.219 0.000 2.359 81 S HA -0.249 4.221 4.470 -0.001 0.000 0.224 81 S C 2.097 176.889 174.600 0.321 0.000 1.035 81 S CA 1.749 60.102 58.200 0.255 0.000 1.018 81 S CB -0.496 62.789 63.200 0.142 0.000 0.876 81 S HN 0.365 nan 8.310 nan 0.000 0.448 82 H N 1.188 120.338 119.070 0.132 0.000 2.352 82 H HA 0.002 4.557 4.556 -0.001 0.000 0.299 82 H C 2.151 177.557 175.328 0.131 0.000 1.097 82 H CA 1.677 57.804 56.048 0.132 0.000 1.311 82 H CB -0.800 28.997 29.762 0.059 0.000 1.377 82 H HN 0.463 nan 8.280 nan 0.000 0.504 83 I N 0.319 121.038 120.570 0.250 0.000 2.252 83 I HA -0.199 3.970 4.170 -0.001 0.000 0.245 83 I C 2.254 178.505 176.117 0.224 0.000 1.102 83 I CA 0.915 62.326 61.300 0.186 0.000 1.385 83 I CB -0.091 38.002 38.000 0.156 0.000 1.064 83 I HN 0.028 nan 8.210 nan 0.000 0.414 84 K N -0.036 120.552 120.400 0.314 0.000 2.097 84 K HA -0.220 4.100 4.320 -0.001 0.000 0.206 84 K C 1.766 178.668 176.600 0.503 0.000 1.049 84 K CA 1.286 57.824 56.287 0.419 0.000 0.933 84 K CB -0.602 32.200 32.500 0.503 0.000 0.717 84 K HN 0.409 nan 8.250 nan 0.000 0.442 85 W N 2.415 123.738 121.300 0.038 0.000 2.407 85 W HA -0.078 4.582 4.660 -0.001 0.000 0.305 85 W C 1.735 178.158 176.519 -0.159 0.000 1.196 85 W CA 1.177 58.231 57.345 -0.485 0.000 1.311 85 W CB -0.190 28.805 29.460 -0.775 0.000 1.135 85 W HN -0.015 nan 8.180 nan 0.000 0.514 86 K N 0.055 120.409 120.400 -0.077 0.000 2.063 86 K HA -0.221 4.098 4.320 -0.001 0.000 0.208 86 K C 1.932 178.507 176.600 -0.042 0.000 1.048 86 K CA 1.960 58.135 56.287 -0.186 0.000 0.928 86 K CB -0.426 31.988 32.500 -0.143 0.000 0.713 86 K HN 0.211 nan 8.250 nan 0.000 0.442 87 E N -0.234 120.017 120.200 0.085 0.000 2.058 87 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 87 E C 1.760 178.464 176.600 0.173 0.000 0.997 87 E CA 1.400 57.871 56.400 0.118 0.000 0.801 87 E CB -0.160 29.650 29.700 0.182 0.000 0.746 87 E HN 0.416 nan 8.360 nan 0.000 0.450 88 W N 1.249 122.624 121.300 0.124 0.000 2.355 88 W HA -0.169 4.490 4.660 -0.001 0.000 0.309 88 W C 1.908 178.513 176.519 0.144 0.000 1.206 88 W CA 1.392 58.887 57.345 0.251 0.000 1.284 88 W CB -0.166 29.508 29.460 0.356 0.000 1.145 88 W HN -0.041 nan 8.180 nan 0.000 0.502 89 I N 0.375 121.129 120.570 0.306 0.000 2.226 89 I HA -0.318 3.852 4.170 -0.001 0.000 0.245 89 I C 2.467 178.530 176.117 -0.090 0.000 1.100 89 I CA 2.032 63.387 61.300 0.093 0.000 1.374 89 I CB -0.760 37.151 38.000 -0.148 0.000 1.057 89 I HN 0.117 nan 8.210 nan 0.000 0.413 90 E N 1.128 121.271 120.200 -0.095 0.000 2.077 90 E HA -0.288 4.062 4.350 -0.001 0.000 0.193 90 E C 2.341 178.838 176.600 -0.172 0.000 0.989 90 E CA 1.235 57.566 56.400 -0.115 0.000 0.800 90 E CB 0.033 29.679 29.700 -0.090 0.000 0.746 90 E HN 0.265 nan 8.360 nan 0.000 0.452 91 R N -0.668 119.698 120.500 -0.223 0.000 2.075 91 R HA -0.121 4.219 4.340 -0.001 0.000 0.232 91 R C 2.197 178.144 176.300 -0.590 0.000 1.126 91 R CA 1.815 57.684 56.100 -0.386 0.000 0.963 91 R CB -0.060 29.985 30.300 -0.424 0.000 0.858 91 R HN 0.337 nan 8.270 nan 0.000 0.435 92 H N -1.207 117.523 119.070 -0.567 0.000 2.516 92 H HA 0.105 4.660 4.556 -0.001 0.000 0.284 92 H C 1.492 176.574 175.328 -0.410 0.000 0.999 92 H CA 0.841 56.495 56.048 -0.657 0.000 1.303 92 H CB 0.683 29.635 29.762 -1.350 0.000 1.452 92 H HN 0.183 nan 8.280 nan 0.000 0.530 93 I N -0.579 119.859 120.570 -0.220 0.000 3.708 93 I HA 0.143 4.313 4.170 -0.001 0.000 0.302 93 I C 1.482 177.552 176.117 -0.078 0.000 1.255 93 I CA 0.889 62.141 61.300 -0.080 0.000 1.362 93 I CB -0.447 37.560 38.000 0.012 0.000 1.100 93 I HN 0.290 nan 8.210 nan 0.000 0.434 94 G N 1.949 110.680 108.800 -0.115 0.000 2.147 94 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.244 94 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.244 94 G C 0.091 174.953 174.900 -0.062 0.000 1.005 94 G CA 0.215 45.260 45.100 -0.093 0.000 0.713 94 G HN 0.188 nan 8.290 nan 0.000 0.515 95 V N 0.543 120.420 119.914 -0.061 0.000 2.448 95 V HA 0.563 4.683 4.120 -0.001 0.000 0.295 95 V C 0.660 176.708 176.094 -0.076 0.000 1.025 95 V CA -0.978 61.295 62.300 -0.046 0.000 0.859 95 V CB 1.791 33.603 31.823 -0.018 0.000 0.988 95 V HN 0.422 nan 8.190 nan 0.000 0.431 96 R N 5.034 125.489 120.500 -0.076 0.000 2.221 96 R HA 0.436 4.775 4.340 -0.001 0.000 0.327 96 R C -0.834 175.372 176.300 -0.156 0.000 1.033 96 R CA -0.686 55.349 56.100 -0.107 0.000 0.887 96 R CB 0.670 30.919 30.300 -0.084 0.000 1.057 96 R HN 0.540 nan 8.270 nan 0.000 0.455 97 I N 8.473 128.904 120.570 -0.231 0.000 2.322 97 I HA 0.159 4.329 4.170 -0.001 0.000 0.292 97 I C -1.442 174.414 176.117 -0.435 0.000 1.060 97 I CA -2.509 58.556 61.300 -0.393 0.000 1.309 97 I CB 1.122 38.821 38.000 -0.501 0.000 1.415 97 I HN 0.575 nan 8.210 nan 0.000 0.492 98 P HA 0.061 nan 4.420 nan 0.000 0.251 98 P C -0.086 177.122 177.300 -0.154 0.000 1.223 98 P CA 0.382 63.275 63.100 -0.345 0.000 0.796 98 P CB 0.133 31.482 31.700 -0.584 0.000 1.068 99 F N 0.204 120.073 119.950 -0.135 0.000 2.483 99 F HA 0.814 5.341 4.527 -0.001 0.000 0.329 99 F C -2.701 172.926 175.800 -0.289 0.000 1.064 99 F CA -3.819 54.132 58.000 -0.081 0.000 0.986 99 F CB -0.386 38.604 39.000 -0.016 0.000 1.218 99 F HN -0.335 nan 8.300 nan 0.000 0.484 100 P HA 0.348 nan 4.420 nan 0.000 0.274 100 P C -0.829 176.390 177.300 -0.136 0.000 1.237 100 P CA -0.087 62.643 63.100 -0.617 0.000 0.793 100 P CB 1.655 33.032 31.700 -0.539 0.000 0.977 101 I N 1.974 122.458 120.570 -0.143 0.000 2.447 101 I HA 0.341 4.511 4.170 -0.001 0.000 0.287 101 I C 0.599 176.718 176.117 0.004 0.000 1.023 101 I CA -1.144 60.099 61.300 -0.095 0.000 1.083 101 I CB 1.548 39.344 38.000 -0.339 0.000 1.245 101 I HN 0.163 nan 8.210 nan 0.000 0.434 102 I N 5.064 125.648 120.570 0.022 0.000 2.683 102 I HA 0.136 4.305 4.170 -0.001 0.000 0.286 102 I C 0.802 177.065 176.117 0.243 0.000 1.175 102 I CA 0.350 61.697 61.300 0.078 0.000 1.429 102 I CB 0.731 38.749 38.000 0.030 0.000 1.371 102 I HN 0.657 nan 8.210 nan 0.000 0.569 103 A N 4.779 127.689 122.820 0.151 0.000 2.260 103 A HA 0.375 4.695 4.320 -0.001 0.000 0.314 103 A C -0.257 177.322 177.584 -0.009 0.000 1.257 103 A CA -0.329 51.723 52.037 0.024 0.000 0.871 103 A CB 0.377 19.253 19.000 -0.206 0.000 1.166 103 A HN 0.715 nan 8.150 nan 0.000 0.522 104 D N 3.146 123.545 120.400 -0.001 0.000 2.886 104 D HA 0.296 4.936 4.640 -0.001 0.000 0.355 104 D C -2.603 173.686 176.300 -0.018 0.000 1.274 104 D CA -1.590 52.408 54.000 -0.004 0.000 0.836 104 D CB 0.753 41.562 40.800 0.015 0.000 1.109 104 D HN 0.276 nan 8.370 nan 0.000 0.488 105 P HA 0.151 nan 4.420 nan 0.000 0.275 105 P C 0.165 177.451 177.300 -0.023 0.000 1.227 105 P CA 0.161 63.244 63.100 -0.029 0.000 0.781 105 P CB 1.414 33.099 31.700 -0.026 0.000 0.906 106 Q N 1.455 121.239 119.800 -0.027 0.000 3.148 106 Q HA -0.158 4.181 4.340 -0.001 0.000 0.170 106 Q C 1.113 177.099 176.000 -0.023 0.000 0.743 106 Q CA 1.713 57.502 55.803 -0.024 0.000 1.127 106 Q CB -2.661 26.067 28.738 -0.016 0.000 0.919 106 Q HN 0.960 nan 8.270 nan 0.000 1.094 107 G N -0.029 108.759 108.800 -0.019 0.000 2.225 107 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.267 107 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.267 107 G C 0.769 175.668 174.900 -0.001 0.000 1.024 107 G CA 1.551 46.645 45.100 -0.009 0.000 0.784 107 G HN 0.412 nan 8.290 nan 0.000 0.507 108 T N -0.278 114.274 114.554 -0.004 0.000 2.708 108 T HA -0.119 4.231 4.350 -0.001 0.000 0.266 108 T C 2.606 177.305 174.700 -0.001 0.000 1.037 108 T CA 1.781 63.879 62.100 -0.004 0.000 1.146 108 T CB -0.129 68.735 68.868 -0.006 0.000 0.865 108 T HN 0.331 nan 8.240 nan 0.000 0.435 109 V N 1.736 121.653 119.914 0.006 0.000 2.358 109 V HA -0.103 4.017 4.120 -0.001 0.000 0.246 109 V C 2.928 179.033 176.094 0.018 0.000 1.047 109 V CA 1.462 63.767 62.300 0.009 0.000 1.035 109 V CB -1.326 30.512 31.823 0.025 0.000 0.658 109 V HN 0.518 nan 8.190 nan 0.000 0.452 110 A N 0.222 123.065 122.820 0.038 0.000 1.917 110 A HA -0.291 4.028 4.320 -0.001 0.000 0.219 110 A C 2.395 180.022 177.584 0.073 0.000 1.182 110 A CA 2.258 54.337 52.037 0.071 0.000 0.633 110 A CB -0.549 18.491 19.000 0.066 0.000 0.819 110 A HN 0.518 nan 8.150 nan 0.000 0.448 111 R N -1.482 119.041 120.500 0.039 0.000 2.081 111 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 111 R C 2.485 178.794 176.300 0.016 0.000 1.131 111 R CA 1.569 57.685 56.100 0.028 0.000 0.960 111 R CB -0.266 30.038 30.300 0.008 0.000 0.856 111 R HN 0.483 nan 8.270 nan 0.000 0.436 112 R N 0.937 121.432 120.500 -0.009 0.000 2.127 112 R HA -0.062 4.277 4.340 -0.001 0.000 0.238 112 R C 1.597 177.860 176.300 -0.061 0.000 1.134 112 R CA 1.311 57.383 56.100 -0.047 0.000 0.975 112 R CB -0.126 30.128 30.300 -0.078 0.000 0.865 112 R HN 0.199 nan 8.270 nan 0.000 0.447 113 L N -1.151 120.058 121.223 -0.023 0.000 2.607 113 L HA 0.323 4.662 4.340 -0.001 0.000 0.228 113 L C 0.848 177.885 176.870 0.279 0.000 1.123 113 L CA 0.287 55.136 54.840 0.014 0.000 0.890 113 L CB 0.366 42.357 42.059 -0.113 0.000 1.103 113 L HN 0.518 nan 8.230 nan 0.000 0.468 114 G N 0.807 109.724 108.800 0.194 0.000 2.198 114 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.257 114 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.257 114 G C 0.543 175.641 174.900 0.329 0.000 1.042 114 G CA 0.136 45.353 45.100 0.196 0.000 0.791 114 G HN 0.345 nan 8.290 nan 0.000 0.502 115 L N -0.860 120.560 121.223 0.328 0.000 2.592 115 L HA 0.358 4.698 4.340 -0.001 0.000 0.227 115 L C 1.129 178.186 176.870 0.313 0.000 1.127 115 L CA 0.105 55.168 54.840 0.371 0.000 0.884 115 L CB 0.180 42.426 42.059 0.313 0.000 1.065 115 L HN 0.227 nan 8.230 nan 0.000 0.457 116 L N 0.163 121.553 121.223 0.278 0.000 2.259 116 L HA 0.311 4.650 4.340 -0.001 0.000 0.288 116 L C 0.200 177.231 176.870 0.268 0.000 1.051 116 L CA -0.133 54.837 54.840 0.216 0.000 0.824 116 L CB 0.472 42.592 42.059 0.102 0.000 1.206 116 L HN 0.137 nan 8.230 nan 0.000 0.429 117 H N 1.200 120.291 119.070 0.035 0.000 2.850 117 H HA 0.379 4.935 4.556 -0.001 0.000 0.297 117 H C 0.626 175.961 175.328 0.013 0.000 1.508 117 H CA -0.576 55.477 56.048 0.008 0.000 1.513 117 H CB 1.693 31.459 29.762 0.007 0.000 1.803 117 H HN 0.610 nan 8.280 nan 0.000 0.830 118 A N 0.118 123.016 122.820 0.130 0.000 2.167 118 A HA -0.095 4.224 4.320 -0.001 0.000 0.214 118 A C 1.804 179.431 177.584 0.071 0.000 1.151 118 A CA 0.949 53.025 52.037 0.065 0.000 0.735 118 A CB -0.521 18.497 19.000 0.030 0.000 0.802 118 A HN 0.792 nan 8.150 nan 0.000 0.467 119 E N -0.762 119.495 120.200 0.095 0.000 2.208 119 E HA 0.030 4.380 4.350 -0.001 0.000 0.193 119 E C 0.644 177.289 176.600 0.074 0.000 0.988 119 E CA 0.954 57.399 56.400 0.076 0.000 0.828 119 E CB -0.088 29.657 29.700 0.076 0.000 0.763 119 E HN 0.309 nan 8.360 nan 0.000 0.478 120 S N -1.005 114.746 115.700 0.086 0.000 2.575 120 S HA 0.552 5.022 4.470 -0.001 0.000 0.278 120 S C -0.021 174.615 174.600 0.059 0.000 1.139 120 S CA -0.225 58.023 58.200 0.081 0.000 0.954 120 S CB 1.691 64.964 63.200 0.121 0.000 1.054 120 S HN 0.225 nan 8.310 nan 0.000 0.483 121 A N 3.387 126.224 122.820 0.029 0.000 2.119 121 A HA 0.163 4.482 4.320 -0.001 0.000 0.216 121 A C 1.761 179.325 177.584 -0.033 0.000 1.152 121 A CA 1.601 53.640 52.037 0.003 0.000 0.708 121 A CB -0.458 18.539 19.000 -0.006 0.000 0.805 121 A HN 0.742 nan 8.150 nan 0.000 0.460 122 T N -1.692 112.821 114.554 -0.068 0.000 2.987 122 T HA 0.208 4.558 4.350 -0.001 0.000 0.248 122 T C 0.162 174.619 174.700 -0.406 0.000 0.997 122 T CA 0.014 61.972 62.100 -0.237 0.000 1.013 122 T CB 0.015 68.731 68.868 -0.252 0.000 1.077 122 T HN 0.520 nan 8.240 nan 0.000 0.483 123 H N 1.597 120.675 119.070 0.014 0.000 2.622 123 H HA 0.398 4.953 4.556 -0.001 0.000 0.363 123 H C 0.083 175.428 175.328 0.029 0.000 1.151 123 H CA -0.428 55.623 56.048 0.005 0.000 1.184 123 H CB 1.546 31.305 29.762 -0.005 0.000 1.643 123 H HN 0.275 nan 8.280 nan 0.000 0.531 124 T N -0.833 113.808 114.554 0.145 0.000 2.860 124 T HA 0.311 4.660 4.350 -0.001 0.000 0.299 124 T C 1.128 175.902 174.700 0.123 0.000 1.045 124 T CA -0.726 61.449 62.100 0.125 0.000 1.071 124 T CB 0.467 69.403 68.868 0.113 0.000 0.985 124 T HN 0.384 nan 8.240 nan 0.000 0.537 125 V N 0.268 120.238 119.914 0.093 0.000 3.698 125 V HA 0.434 4.553 4.120 -0.001 0.000 0.280 125 V C 0.653 176.834 176.094 0.144 0.000 0.995 125 V CA -1.161 61.179 62.300 0.067 0.000 1.000 125 V CB -0.205 31.548 31.823 -0.117 0.000 1.248 125 V HN 0.885 nan 8.190 nan 0.000 0.429 126 R N 0.974 121.576 120.500 0.170 0.000 3.171 126 R HA 0.476 4.815 4.340 -0.001 0.000 0.241 126 R C 0.296 176.702 176.300 0.176 0.000 1.421 126 R CA 0.173 56.403 56.100 0.217 0.000 1.444 126 R CB 0.441 30.877 30.300 0.227 0.000 1.247 126 R HN 0.999 nan 8.270 nan 0.000 0.636 127 G N 0.623 109.515 108.800 0.154 0.000 2.425 127 G HA2 0.458 4.418 3.960 -0.001 0.000 0.302 127 G HA3 0.458 4.418 3.960 -0.001 0.000 0.302 127 G C -0.643 174.239 174.900 -0.030 0.000 1.159 127 G CA -0.287 44.783 45.100 -0.051 0.000 0.865 127 G HN 0.209 nan 8.290 nan 0.000 0.515 128 V N 1.037 120.765 119.914 -0.310 0.000 2.623 128 V HA 0.445 4.564 4.120 -0.001 0.000 0.304 128 V C -1.278 174.580 176.094 -0.393 0.000 1.054 128 V CA -0.653 61.565 62.300 -0.137 0.000 0.882 128 V CB 1.480 33.250 31.823 -0.089 0.000 1.002 128 V HN 0.595 nan 8.190 nan 0.000 0.424 129 F N 4.661 124.599 119.950 -0.021 0.000 2.449 129 F HA 0.636 5.162 4.527 -0.001 0.000 0.342 129 F C 0.072 175.810 175.800 -0.103 0.000 1.127 129 F CA -0.602 57.385 58.000 -0.023 0.000 0.975 129 F CB 1.577 40.639 39.000 0.104 0.000 1.146 129 F HN 0.257 nan 8.300 nan 0.000 0.444 130 I N 4.403 124.992 120.570 0.030 0.000 2.315 130 I HA 0.411 4.580 4.170 -0.001 0.000 0.291 130 I C -0.773 175.274 176.117 -0.117 0.000 1.006 130 I CA -0.556 60.736 61.300 -0.013 0.000 1.265 130 I CB 1.113 39.161 38.000 0.080 0.000 1.387 130 I HN 0.216 nan 8.210 nan 0.000 0.475 131 V N 5.738 125.425 119.914 -0.378 0.000 2.487 131 V HA 0.288 4.407 4.120 -0.001 0.000 0.298 131 V C -0.312 175.393 176.094 -0.649 0.000 1.028 131 V CA -0.815 61.122 62.300 -0.604 0.000 0.860 131 V CB 1.797 32.896 31.823 -1.206 0.000 0.991 131 V HN 0.789 nan 8.190 nan 0.000 0.427 132 D N 4.404 124.302 120.400 -0.837 0.000 2.447 132 D HA 0.376 5.016 4.640 -0.001 0.000 0.265 132 D C 1.091 176.851 176.300 -0.902 0.000 1.250 132 D CA -0.045 52.979 54.000 -1.626 0.000 1.046 132 D CB 1.210 40.913 40.800 -1.827 0.000 1.095 132 D HN 0.490 nan 8.370 nan 0.000 0.555 133 A N -0.798 121.490 122.820 -0.887 0.000 2.235 133 A HA -0.014 4.306 4.320 -0.001 0.000 0.208 133 A C 1.849 179.365 177.584 -0.115 0.000 1.172 133 A CA 0.398 52.296 52.037 -0.231 0.000 0.786 133 A CB -0.539 18.470 19.000 0.015 0.000 0.804 133 A HN 0.481 nan 8.150 nan 0.000 0.479 134 R N -1.383 119.007 120.500 -0.183 0.000 2.334 134 R HA 0.218 4.557 4.340 -0.001 0.000 0.216 134 R C 1.180 177.450 176.300 -0.049 0.000 0.905 134 R CA 0.527 56.575 56.100 -0.086 0.000 1.064 134 R CB 0.124 30.370 30.300 -0.091 0.000 1.046 134 R HN 0.601 nan 8.270 nan 0.000 0.508 135 G N 0.791 109.554 108.800 -0.060 0.000 2.159 135 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.256 135 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.256 135 G C 0.086 174.993 174.900 0.011 0.000 0.977 135 G CA 0.030 45.154 45.100 0.041 0.000 0.652 135 G HN 0.139 nan 8.290 nan 0.000 0.531 136 V N 1.750 121.602 119.914 -0.103 0.000 2.465 136 V HA 0.471 4.590 4.120 -0.001 0.000 0.279 136 V C 1.169 177.204 176.094 -0.097 0.000 1.045 136 V CA -0.713 61.543 62.300 -0.073 0.000 0.938 136 V CB 1.579 33.344 31.823 -0.097 0.000 0.986 136 V HN 0.311 nan 8.190 nan 0.000 0.467 137 I N 6.301 126.879 120.570 0.013 0.000 2.517 137 I HA 0.168 4.338 4.170 -0.001 0.000 0.285 137 I C 1.262 177.385 176.117 0.011 0.000 1.106 137 I CA 0.072 61.405 61.300 0.056 0.000 1.402 137 I CB 0.454 38.567 38.000 0.187 0.000 1.399 137 I HN 0.621 nan 8.210 nan 0.000 0.535 138 R N 3.343 123.838 120.500 -0.008 0.000 2.279 138 R HA 0.305 4.645 4.340 -0.001 0.000 0.195 138 R C -0.097 176.225 176.300 0.037 0.000 0.905 138 R CA 0.335 56.440 56.100 0.009 0.000 1.044 138 R CB 0.571 30.883 30.300 0.020 0.000 1.056 138 R HN 0.555 nan 8.270 nan 0.000 0.535 139 T N 0.686 115.257 114.554 0.029 0.000 2.957 139 T HA 0.510 4.860 4.350 -0.001 0.000 0.336 139 T C -1.098 173.562 174.700 -0.068 0.000 1.462 139 T CA -0.535 61.568 62.100 0.004 0.000 1.073 139 T CB 2.422 71.303 68.868 0.021 0.000 1.319 139 T HN -0.123 nan 8.240 nan 0.000 0.485 140 M N 3.042 122.566 119.600 -0.128 0.000 2.326 140 M HA 0.576 5.056 4.480 -0.001 0.000 0.292 140 M C -1.569 174.529 176.300 -0.337 0.000 1.081 140 M CA -0.673 54.403 55.300 -0.373 0.000 0.919 140 M CB 2.124 34.495 32.600 -0.382 0.000 1.634 140 M HN 0.317 nan 8.290 nan 0.000 0.451 141 L N 2.548 123.481 121.223 -0.483 0.000 2.362 141 L HA 0.614 4.953 4.340 -0.001 0.000 0.271 141 L C -1.594 175.006 176.870 -0.449 0.000 1.002 141 L CA -0.836 53.865 54.840 -0.233 0.000 0.818 141 L CB 1.731 43.818 42.059 0.047 0.000 1.298 141 L HN 0.600 nan 8.230 nan 0.000 0.420 142 Y N 1.311 121.659 120.300 0.080 0.000 2.526 142 Y HA 0.450 4.999 4.550 -0.001 0.000 0.328 142 Y C -0.671 175.278 175.900 0.082 0.000 0.995 142 Y CA -0.619 57.514 58.100 0.055 0.000 1.304 142 Y CB 0.896 39.346 38.460 -0.017 0.000 1.096 142 Y HN 0.307 nan 8.280 nan 0.000 0.499 143 Y N 4.521 124.863 120.300 0.070 0.000 2.354 143 Y HA 0.488 5.038 4.550 -0.001 0.000 0.322 143 Y C -2.046 173.891 175.900 0.060 0.000 1.253 143 Y CA -2.499 55.638 58.100 0.062 0.000 1.272 143 Y CB 0.929 39.420 38.460 0.051 0.000 1.255 143 Y HN 0.315 nan 8.280 nan 0.000 0.500 144 P HA 0.216 nan 4.420 nan 0.000 0.289 144 P C 0.416 177.800 177.300 0.139 0.000 1.300 144 P CA -0.619 62.555 63.100 0.124 0.000 0.828 144 P CB 1.211 32.961 31.700 0.082 0.000 1.235 145 M N 0.518 120.182 119.600 0.107 0.000 2.213 145 M HA -0.147 4.332 4.480 -0.001 0.000 0.263 145 M C 1.514 177.874 176.300 0.101 0.000 1.062 145 M CA 1.812 57.175 55.300 0.104 0.000 1.105 145 M CB -0.359 32.289 32.600 0.080 0.000 1.385 145 M HN 0.310 nan 8.290 nan 0.000 0.417 146 E N 0.211 120.466 120.200 0.091 0.000 2.489 146 E HA 0.012 4.361 4.350 -0.001 0.000 0.193 146 E C -0.252 176.403 176.600 0.092 0.000 1.057 146 E CA 0.133 56.581 56.400 0.079 0.000 0.866 146 E CB 0.020 29.757 29.700 0.060 0.000 0.916 146 E HN 0.455 nan 8.360 nan 0.000 0.500 147 L N 0.949 122.248 121.223 0.126 0.000 2.446 147 L HA 0.570 4.909 4.340 -0.001 0.000 0.268 147 L C -0.152 176.833 176.870 0.193 0.000 0.975 147 L CA -0.454 54.479 54.840 0.154 0.000 0.848 147 L CB 1.877 44.035 42.059 0.165 0.000 1.225 147 L HN 0.017 nan 8.230 nan 0.000 0.410 148 G N 3.748 112.624 108.800 0.127 0.000 2.544 148 G HA2 0.310 4.269 3.960 -0.001 0.000 0.242 148 G HA3 0.310 4.269 3.960 -0.001 0.000 0.242 148 G C -0.105 174.781 174.900 -0.024 0.000 1.247 148 G CA -0.523 44.615 45.100 0.063 0.000 0.840 148 G HN 0.726 nan 8.290 nan 0.000 0.578 149 R N -0.581 119.773 120.500 -0.243 0.000 2.707 149 R HA 0.252 4.592 4.340 -0.001 0.000 0.270 149 R C -0.284 175.826 176.300 -0.317 0.000 1.083 149 R CA -0.644 55.116 56.100 -0.568 0.000 1.182 149 R CB 0.629 30.511 30.300 -0.696 0.000 1.084 149 R HN 0.335 nan 8.270 nan 0.000 0.528 150 L N 2.689 123.743 121.223 -0.283 0.000 2.287 150 L HA 0.135 4.475 4.340 -0.001 0.000 0.280 150 L C 0.473 177.178 176.870 -0.276 0.000 1.055 150 L CA 0.112 54.840 54.840 -0.187 0.000 0.863 150 L CB 1.423 43.442 42.059 -0.066 0.000 1.245 150 L HN 0.524 nan 8.230 nan 0.000 0.432 151 V N 3.294 122.982 119.914 -0.378 0.000 2.626 151 V HA -0.159 3.961 4.120 -0.001 0.000 0.252 151 V C 1.586 177.463 176.094 -0.362 0.000 1.067 151 V CA 1.583 63.572 62.300 -0.519 0.000 1.081 151 V CB -0.630 30.697 31.823 -0.828 0.000 0.686 151 V HN 0.751 nan 8.190 nan 0.000 0.468 152 D N 0.084 120.318 120.400 -0.276 0.000 2.218 152 D HA -0.179 4.460 4.640 -0.001 0.000 0.204 152 D C 2.157 178.338 176.300 -0.198 0.000 0.976 152 D CA 1.303 55.153 54.000 -0.250 0.000 0.853 152 D CB 0.062 40.786 40.800 -0.125 0.000 0.939 152 D HN 0.534 nan 8.370 nan 0.000 0.481 153 E N 1.088 121.207 120.200 -0.135 0.000 2.152 153 E HA -0.085 4.264 4.350 -0.001 0.000 0.192 153 E C 2.075 178.625 176.600 -0.082 0.000 0.983 153 E CA 0.518 56.878 56.400 -0.067 0.000 0.818 153 E CB -0.303 29.386 29.700 -0.020 0.000 0.758 153 E HN 0.289 nan 8.360 nan 0.000 0.467 154 I N 0.116 120.614 120.570 -0.120 0.000 2.315 154 I HA -0.240 3.929 4.170 -0.001 0.000 0.248 154 I C 2.266 178.324 176.117 -0.099 0.000 1.117 154 I CA 0.768 62.042 61.300 -0.045 0.000 1.404 154 I CB -0.253 37.767 38.000 0.034 0.000 1.071 154 I HN 0.157 nan 8.210 nan 0.000 0.419 155 L N 0.318 121.315 121.223 -0.376 0.000 2.017 155 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 155 L C 2.843 179.443 176.870 -0.450 0.000 1.073 155 L CA 1.364 55.729 54.840 -0.792 0.000 0.745 155 L CB -0.502 40.609 42.059 -1.581 0.000 0.894 155 L HN 0.203 nan 8.230 nan 0.000 0.432 156 R N 0.474 120.864 120.500 -0.184 0.000 2.081 156 R HA -0.180 4.160 4.340 -0.001 0.000 0.235 156 R C 2.306 178.657 176.300 0.085 0.000 1.131 156 R CA 1.561 57.740 56.100 0.133 0.000 0.960 156 R CB -0.284 30.110 30.300 0.157 0.000 0.856 156 R HN 0.294 nan 8.270 nan 0.000 0.436 157 I N 0.259 120.841 120.570 0.020 0.000 2.127 157 I HA -0.308 3.862 4.170 -0.001 0.000 0.241 157 I C 2.313 178.429 176.117 -0.001 0.000 1.075 157 I CA 1.361 62.678 61.300 0.028 0.000 1.334 157 I CB -0.254 37.766 38.000 0.033 0.000 1.040 157 I HN 0.032 nan 8.210 nan 0.000 0.405 158 V N 0.737 120.626 119.914 -0.042 0.000 2.343 158 V HA -0.289 3.831 4.120 -0.001 0.000 0.247 158 V C 2.477 178.415 176.094 -0.260 0.000 1.051 158 V CA 1.978 64.183 62.300 -0.157 0.000 1.036 158 V CB -0.744 30.995 31.823 -0.139 0.000 0.654 158 V HN 0.361 nan 8.190 nan 0.000 0.451 159 K N 1.329 121.659 120.400 -0.116 0.000 2.032 159 K HA -0.124 4.196 4.320 -0.001 0.000 0.209 159 K C 2.067 178.621 176.600 -0.076 0.000 1.048 159 K CA 1.933 58.197 56.287 -0.037 0.000 0.927 159 K CB -0.807 31.831 32.500 0.230 0.000 0.712 159 K HN 0.387 nan 8.250 nan 0.000 0.441 160 A N 0.384 123.179 122.820 -0.042 0.000 1.930 160 A HA -0.047 4.272 4.320 -0.001 0.000 0.217 160 A C 2.241 179.710 177.584 -0.192 0.000 1.175 160 A CA 1.442 53.364 52.037 -0.192 0.000 0.627 160 A CB -0.600 18.340 19.000 -0.099 0.000 0.815 160 A HN 0.316 nan 8.150 nan 0.000 0.443 161 L N -0.799 120.363 121.223 -0.101 0.000 2.056 161 L HA -0.181 4.159 4.340 -0.001 0.000 0.207 161 L C 2.575 179.436 176.870 -0.014 0.000 1.078 161 L CA 1.619 56.459 54.840 0.001 0.000 0.749 161 L CB -0.400 41.768 42.059 0.182 0.000 0.901 161 L HN 0.329 nan 8.230 nan 0.000 0.433 162 K N 0.079 120.353 120.400 -0.210 0.000 2.057 162 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 162 K C 2.108 178.651 176.600 -0.095 0.000 1.049 162 K CA 1.229 57.399 56.287 -0.196 0.000 0.931 162 K CB -0.207 32.047 32.500 -0.410 0.000 0.714 162 K HN 0.213 nan 8.250 nan 0.000 0.440 163 L N -0.053 121.084 121.223 -0.143 0.000 2.017 163 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 163 L C 2.555 179.345 176.870 -0.134 0.000 1.073 163 L CA 1.476 56.228 54.840 -0.145 0.000 0.745 163 L CB -0.807 41.104 42.059 -0.246 0.000 0.894 163 L HN 0.377 nan 8.230 nan 0.000 0.432 164 G N -0.595 108.110 108.800 -0.158 0.000 2.422 164 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.218 164 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.218 164 G C 1.120 175.998 174.900 -0.036 0.000 1.146 164 G CA 0.878 45.908 45.100 -0.116 0.000 0.769 164 G HN 0.297 nan 8.290 nan 0.000 0.547 165 D N 0.728 121.136 120.400 0.013 0.000 2.097 165 D HA -0.101 4.539 4.640 -0.001 0.000 0.197 165 D C 3.026 179.352 176.300 0.042 0.000 0.984 165 D CA 1.638 55.674 54.000 0.060 0.000 0.826 165 D CB -0.357 40.533 40.800 0.151 0.000 0.973 165 D HN 0.456 nan 8.370 nan 0.000 0.460 166 S N -0.097 115.620 115.700 0.028 0.000 2.406 166 S HA -0.016 4.454 4.470 -0.001 0.000 0.228 166 S C 2.011 176.621 174.600 0.015 0.000 1.020 166 S CA 0.452 58.667 58.200 0.026 0.000 0.965 166 S CB -0.405 62.806 63.200 0.018 0.000 0.798 166 S HN 0.209 nan 8.310 nan 0.000 0.488 167 L N 0.335 121.556 121.223 -0.003 0.000 2.567 167 L HA 0.286 4.625 4.340 -0.001 0.000 0.225 167 L C 0.067 176.939 176.870 0.003 0.000 1.119 167 L CA -0.154 54.686 54.840 -0.000 0.000 0.871 167 L CB -0.300 41.750 42.059 -0.015 0.000 1.036 167 L HN 0.104 nan 8.230 nan 0.000 0.459 168 K N 1.416 121.816 120.400 -0.000 0.000 3.244 168 K HA -0.131 4.189 4.320 -0.001 0.000 0.270 168 K C -0.564 176.027 176.600 -0.016 0.000 1.016 168 K CA 0.631 56.919 56.287 0.002 0.000 0.754 168 K CB -1.401 31.110 32.500 0.019 0.000 1.326 168 K HN 0.288 nan 8.250 nan 0.000 0.465 169 R N -0.746 119.730 120.500 -0.041 0.000 2.795 169 R HA 0.671 5.010 4.340 -0.001 0.000 0.275 169 R C -0.150 176.098 176.300 -0.086 0.000 0.981 169 R CA -0.450 55.612 56.100 -0.063 0.000 0.917 169 R CB 1.989 32.244 30.300 -0.075 0.000 1.202 169 R HN 0.242 nan 8.270 nan 0.000 0.469 170 A N 1.255 124.022 122.820 -0.087 0.000 2.279 170 A HA 0.622 4.941 4.320 -0.001 0.000 0.303 170 A C -0.430 177.067 177.584 -0.144 0.000 1.108 170 A CA -0.516 51.462 52.037 -0.099 0.000 0.830 170 A CB 0.968 19.919 19.000 -0.081 0.000 1.106 170 A HN 0.321 nan 8.150 nan 0.000 0.493 171 V N 3.452 123.271 119.914 -0.158 0.000 2.448 171 V HA 0.413 4.533 4.120 -0.001 0.000 0.295 171 V C -1.955 174.089 176.094 -0.084 0.000 1.025 171 V CA -1.178 60.990 62.300 -0.219 0.000 0.859 171 V CB 1.304 32.946 31.823 -0.301 0.000 0.988 171 V HN 0.932 nan 8.190 nan 0.000 0.431 172 P HA 0.301 nan 4.420 nan 0.000 0.274 172 P C -0.240 177.111 177.300 0.084 0.000 1.246 172 P CA -0.269 62.851 63.100 0.033 0.000 0.795 172 P CB 0.738 32.478 31.700 0.066 0.000 1.006 173 A N 1.587 124.435 122.820 0.047 0.000 2.587 173 A HA -0.011 4.308 4.320 -0.001 0.000 0.235 173 A C 0.836 178.468 177.584 0.081 0.000 1.044 173 A CA 0.763 52.832 52.037 0.053 0.000 0.754 173 A CB -0.931 18.087 19.000 0.029 0.000 0.968 173 A HN 0.760 nan 8.150 nan 0.000 0.509 174 D N -0.895 119.555 120.400 0.083 0.000 3.059 174 D HA -0.190 4.449 4.640 -0.001 0.000 0.220 174 D C -0.182 176.163 176.300 0.075 0.000 1.169 174 D CA 1.566 55.602 54.000 0.061 0.000 0.902 174 D CB -1.866 38.943 40.800 0.014 0.000 1.116 174 D HN 0.803 nan 8.370 nan 0.000 0.417 175 W N 2.972 124.257 121.300 -0.026 0.000 2.231 175 W HA 0.155 4.815 4.660 -0.001 0.000 0.341 175 W C -1.450 175.054 176.519 -0.025 0.000 1.298 175 W CA -0.699 56.629 57.345 -0.028 0.000 1.266 175 W CB 0.530 29.975 29.460 -0.024 0.000 1.172 175 W HN -0.113 nan 8.180 nan 0.000 0.568 176 P HA 0.036 nan 4.420 nan 0.000 0.256 176 P C -0.444 176.450 177.300 -0.675 0.000 1.384 176 P CA 0.538 62.658 63.100 -1.634 0.000 0.879 176 P CB 0.318 30.972 31.700 -1.742 0.000 1.403 177 N N 0.739 119.224 118.700 -0.357 0.000 2.535 177 N HA 0.053 4.793 4.740 -0.001 0.000 0.294 177 N C 0.019 175.462 175.510 -0.112 0.000 1.408 177 N CA -0.165 52.763 53.050 -0.204 0.000 0.927 177 N CB -0.239 38.150 38.487 -0.163 0.000 1.276 177 N HN 0.216 nan 8.380 nan 0.000 0.505 178 N N 1.051 119.702 118.700 -0.082 0.000 2.492 178 N HA -0.009 4.731 4.740 -0.001 0.000 0.262 178 N C 0.544 176.018 175.510 -0.060 0.000 1.202 178 N CA 0.355 53.385 53.050 -0.032 0.000 0.926 178 N CB 1.173 39.670 38.487 0.017 0.000 1.078 178 N HN 0.199 nan 8.380 nan 0.000 0.454 179 E N 2.744 122.915 120.200 -0.049 0.000 2.274 179 E HA -0.057 4.292 4.350 -0.001 0.000 0.194 179 E C 1.311 177.862 176.600 -0.081 0.000 0.996 179 E CA 0.811 57.177 56.400 -0.057 0.000 0.840 179 E CB 0.325 30.002 29.700 -0.040 0.000 0.772 179 E HN 0.671 nan 8.360 nan 0.000 0.491 180 I N 0.449 120.957 120.570 -0.104 0.000 2.429 180 I HA -0.049 4.121 4.170 -0.001 0.000 0.247 180 I C 2.196 178.135 176.117 -0.297 0.000 1.099 180 I CA 0.820 62.010 61.300 -0.185 0.000 1.422 180 I CB 0.118 38.007 38.000 -0.185 0.000 1.112 180 I HN 0.104 nan 8.210 nan 0.000 0.430 181 I N -2.458 117.922 120.570 -0.317 0.000 4.240 181 I HA 0.542 4.712 4.170 -0.001 0.000 0.331 181 I C 1.159 177.180 176.117 -0.159 0.000 1.381 181 I CA 0.111 61.150 61.300 -0.436 0.000 1.136 181 I CB 0.373 37.810 38.000 -0.938 0.000 1.137 181 I HN 0.258 nan 8.210 nan 0.000 0.411 182 G N 3.846 112.586 108.800 -0.101 0.000 2.574 182 G HA2 -0.406 3.554 3.960 -0.001 0.000 0.301 182 G HA3 -0.406 3.554 3.960 -0.001 0.000 0.301 182 G C 0.719 175.579 174.900 -0.068 0.000 1.166 182 G CA 0.796 45.850 45.100 -0.076 0.000 0.971 182 G HN 0.764 nan 8.290 nan 0.000 0.542 183 E N 1.917 122.093 120.200 -0.040 0.000 2.489 183 E HA 0.382 4.732 4.350 -0.001 0.000 0.193 183 E C 1.303 178.143 176.600 0.400 0.000 1.057 183 E CA 0.407 56.819 56.400 0.020 0.000 0.866 183 E CB -0.196 29.468 29.700 -0.061 0.000 0.916 183 E HN 0.970 nan 8.360 nan 0.000 0.500 184 G N 1.502 110.465 108.800 0.272 0.000 2.559 184 G HA2 0.299 4.259 3.960 -0.001 0.000 0.235 184 G HA3 0.299 4.259 3.960 -0.001 0.000 0.235 184 G C -0.426 174.655 174.900 0.303 0.000 1.266 184 G CA -0.262 45.030 45.100 0.320 0.000 0.847 184 G HN 0.155 nan 8.290 nan 0.000 0.583 185 L N 0.630 122.003 121.223 0.249 0.000 2.341 185 L HA 0.503 4.842 4.340 -0.001 0.000 0.267 185 L C -0.065 176.884 176.870 0.131 0.000 1.009 185 L CA -0.914 53.978 54.840 0.086 0.000 0.819 185 L CB 2.242 44.279 42.059 -0.038 0.000 1.323 185 L HN 0.335 nan 8.230 nan 0.000 0.425 186 I N 1.747 122.338 120.570 0.033 0.000 2.353 186 I HA 0.221 4.390 4.170 -0.001 0.000 0.293 186 I C -0.188 175.903 176.117 -0.044 0.000 0.992 186 I CA -0.788 60.532 61.300 0.033 0.000 1.268 186 I CB 1.875 39.836 38.000 -0.065 0.000 1.387 186 I HN 0.197 nan 8.210 nan 0.000 0.478 187 V N 8.166 128.020 119.914 -0.099 0.000 2.521 187 V HA 0.112 4.232 4.120 -0.001 0.000 0.286 187 V C -2.028 174.013 176.094 -0.089 0.000 1.034 187 V CA -1.462 60.727 62.300 -0.185 0.000 1.045 187 V CB 0.050 31.581 31.823 -0.486 0.000 0.974 187 V HN 0.600 nan 8.190 nan 0.000 0.480 188 P HA 0.084 nan 4.420 nan 0.000 0.262 188 P C -2.275 175.047 177.300 0.036 0.000 1.182 188 P CA -0.523 62.573 63.100 -0.006 0.000 0.761 188 P CB -0.220 31.483 31.700 0.006 0.000 0.795 189 P HA 0.198 nan 4.420 nan 0.000 0.272 189 P C -2.538 174.892 177.300 0.217 0.000 1.223 189 P CA -1.465 61.736 63.100 0.169 0.000 0.784 189 P CB -0.548 31.265 31.700 0.188 0.000 0.923 190 P HA 0.077 nan 4.420 nan 0.000 0.269 190 P C 0.725 178.185 177.300 0.267 0.000 1.209 190 P CA 0.268 63.529 63.100 0.268 0.000 0.776 190 P CB 0.048 31.929 31.700 0.302 0.000 0.876 191 T N -3.324 111.318 114.554 0.147 0.000 3.084 191 T HA 0.231 4.581 4.350 -0.001 0.000 0.270 191 T C 0.342 175.073 174.700 0.052 0.000 1.008 191 T CA -0.108 62.061 62.100 0.116 0.000 0.900 191 T CB -0.551 68.367 68.868 0.083 0.000 1.084 191 T HN 0.530 nan 8.240 nan 0.000 0.538 192 T N -2.169 112.393 114.554 0.013 0.000 2.896 192 T HA 0.510 4.860 4.350 -0.001 0.000 0.297 192 T C 0.591 175.215 174.700 -0.126 0.000 1.108 192 T CA -0.755 61.320 62.100 -0.042 0.000 1.004 192 T CB 2.468 71.322 68.868 -0.023 0.000 1.159 192 T HN -0.065 nan 8.240 nan 0.000 0.499 193 E N 0.452 120.561 120.200 -0.152 0.000 2.058 193 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 193 E C 1.190 177.688 176.600 -0.171 0.000 0.997 193 E CA 1.724 57.993 56.400 -0.217 0.000 0.801 193 E CB -0.038 29.572 29.700 -0.150 0.000 0.746 193 E HN 0.663 nan 8.360 nan 0.000 0.450 194 D N 0.185 120.526 120.400 -0.098 0.000 2.117 194 D HA -0.192 4.447 4.640 -0.001 0.000 0.197 194 D C 1.900 178.171 176.300 -0.049 0.000 0.987 194 D CA 0.962 54.924 54.000 -0.063 0.000 0.829 194 D CB -0.329 40.449 40.800 -0.037 0.000 0.961 194 D HN 0.226 nan 8.370 nan 0.000 0.460 195 Q N 0.244 120.022 119.800 -0.036 0.000 2.084 195 Q HA -0.147 4.193 4.340 -0.001 0.000 0.202 195 Q C 2.030 178.037 176.000 0.011 0.000 0.978 195 Q CA 1.590 57.396 55.803 0.004 0.000 0.844 195 Q CB -0.048 28.709 28.738 0.031 0.000 0.898 195 Q HN 0.207 nan 8.270 nan 0.000 0.426 196 A N 1.064 123.839 122.820 -0.075 0.000 1.902 196 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 196 A C 2.110 179.661 177.584 -0.054 0.000 1.181 196 A CA 1.569 53.546 52.037 -0.101 0.000 0.623 196 A CB -0.646 17.947 19.000 -0.678 0.000 0.818 196 A HN 0.410 nan 8.150 nan 0.000 0.443 197 R N -0.547 119.888 120.500 -0.108 0.000 2.073 197 R HA -0.119 4.221 4.340 -0.001 0.000 0.234 197 R C 2.345 178.645 176.300 0.000 0.000 1.134 197 R CA 1.462 57.529 56.100 -0.054 0.000 0.952 197 R CB -0.390 29.871 30.300 -0.065 0.000 0.850 197 R HN 0.466 nan 8.270 nan 0.000 0.433 198 A N 0.759 123.582 122.820 0.006 0.000 1.902 198 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 198 A C 2.150 179.762 177.584 0.047 0.000 1.181 198 A CA 1.504 53.553 52.037 0.021 0.000 0.623 198 A CB -0.538 18.474 19.000 0.019 0.000 0.818 198 A HN 0.381 nan 8.150 nan 0.000 0.443 199 R N -1.249 119.303 120.500 0.088 0.000 2.091 199 R HA -0.139 4.201 4.340 -0.001 0.000 0.238 199 R C 2.051 178.421 176.300 0.118 0.000 1.136 199 R CA 1.915 58.099 56.100 0.140 0.000 0.959 199 R CB -0.256 30.176 30.300 0.220 0.000 0.856 199 R HN 0.398 nan 8.270 nan 0.000 0.437 200 M N 0.253 119.921 119.600 0.113 0.000 2.132 200 M HA -0.111 4.369 4.480 -0.001 0.000 0.263 200 M C 1.868 178.193 176.300 0.041 0.000 1.065 200 M CA 1.648 57.002 55.300 0.090 0.000 1.122 200 M CB -0.787 31.881 32.600 0.113 0.000 1.365 200 M HN 0.182 nan 8.290 nan 0.000 0.411 201 E N 0.281 120.498 120.200 0.028 0.000 2.204 201 E HA -0.128 4.222 4.350 -0.001 0.000 0.194 201 E C 2.029 178.623 176.600 -0.009 0.000 0.989 201 E CA 1.444 57.848 56.400 0.007 0.000 0.824 201 E CB 0.015 29.717 29.700 0.003 0.000 0.756 201 E HN 0.553 nan 8.360 nan 0.000 0.477 202 S N -0.586 115.107 115.700 -0.012 0.000 2.428 202 S HA -0.042 4.428 4.470 -0.001 0.000 0.230 202 S C 1.849 176.404 174.600 -0.075 0.000 1.014 202 S CA 0.723 58.896 58.200 -0.045 0.000 0.957 202 S CB -0.268 62.898 63.200 -0.056 0.000 0.784 202 S HN 0.352 nan 8.310 nan 0.000 0.499 203 G N 1.356 110.119 108.800 -0.062 0.000 2.233 203 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.270 203 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.270 203 G C 0.560 175.371 174.900 -0.149 0.000 1.011 203 G CA 0.806 45.857 45.100 -0.081 0.000 0.762 203 G HN 0.699 nan 8.290 nan 0.000 0.511 204 Q N -1.406 118.248 119.800 -0.243 0.000 2.123 204 Q HA 0.078 4.417 4.340 -0.001 0.000 0.199 204 Q C 0.478 176.153 176.000 -0.540 0.000 0.966 204 Q CA 0.834 56.356 55.803 -0.469 0.000 0.845 204 Q CB 0.076 28.360 28.738 -0.756 0.000 0.907 204 Q HN 0.698 nan 8.270 nan 0.000 0.439 205 Y N -0.141 120.084 120.300 -0.126 0.000 2.509 205 Y HA 0.434 4.984 4.550 -0.001 0.000 0.341 205 Y C -0.218 175.471 175.900 -0.351 0.000 1.038 205 Y CA -1.438 56.531 58.100 -0.219 0.000 1.089 205 Y CB 1.123 39.477 38.460 -0.176 0.000 1.241 205 Y HN -0.152 nan 8.280 nan 0.000 0.468 206 R N 1.136 121.381 120.500 -0.426 0.000 2.640 206 R HA 0.304 4.643 4.340 -0.001 0.000 0.270 206 R C -0.471 175.269 176.300 -0.932 0.000 1.024 206 R CA 0.303 55.900 56.100 -0.839 0.000 1.085 206 R CB 0.460 29.908 30.300 -1.420 0.000 0.963 206 R HN 0.577 nan 8.270 nan 0.000 0.426 207 S N 1.806 117.135 115.700 -0.618 0.000 2.533 207 S HA 0.327 4.796 4.470 -0.001 0.000 0.271 207 S C 0.065 174.599 174.600 -0.110 0.000 1.143 207 S CA -0.755 57.306 58.200 -0.231 0.000 0.891 207 S CB 1.094 64.229 63.200 -0.110 0.000 1.105 207 S HN 0.577 nan 8.310 nan 0.000 0.468 208 L N 2.084 123.227 121.223 -0.135 0.000 2.575 208 L HA 0.511 4.851 4.340 -0.001 0.000 0.228 208 L C 0.209 176.896 176.870 -0.305 0.000 1.075 208 L CA 0.266 54.945 54.840 -0.269 0.000 0.867 208 L CB 0.312 42.031 42.059 -0.568 0.000 1.097 208 L HN 0.585 nan 8.230 nan 0.000 0.485 209 D N -2.363 117.803 120.400 -0.389 0.000 2.764 209 D HA 0.009 4.649 4.640 -0.001 0.000 0.293 209 D C -0.040 176.046 176.300 -0.358 0.000 1.287 209 D CA -0.549 53.200 54.000 -0.420 0.000 0.768 209 D CB 0.303 40.649 40.800 -0.757 0.000 1.288 209 D HN 0.030 nan 8.370 nan 0.000 0.426 210 W N 1.091 122.336 121.300 -0.092 0.000 2.364 210 W HA -0.060 4.599 4.660 -0.001 0.000 0.281 210 W C 1.119 177.693 176.519 0.092 0.000 1.219 210 W CA 0.783 58.153 57.345 0.041 0.000 1.220 210 W CB -0.857 28.680 29.460 0.129 0.000 1.127 210 W HN 0.532 nan 8.180 nan 0.000 0.556 211 W N -1.634 119.383 121.300 -0.471 0.000 3.278 211 W HA 0.355 5.014 4.660 -0.001 0.000 0.308 211 W C -0.376 176.073 176.519 -0.115 0.000 1.253 211 W CA -0.893 56.199 57.345 -0.421 0.000 1.759 211 W CB -1.526 27.327 29.460 -1.011 0.000 1.093 211 W HN -0.152 nan 8.180 nan 0.000 0.648 212 F N 2.345 121.926 119.950 -0.615 0.000 2.686 212 F HA 0.464 4.991 4.527 -0.001 0.000 0.365 212 F C -0.862 174.870 175.800 -0.113 0.000 1.196 212 F CA -0.358 57.390 58.000 -0.421 0.000 1.198 212 F CB 0.241 38.723 39.000 -0.863 0.000 1.454 212 F HN -0.322 nan 8.300 nan 0.000 0.539 213 C N 2.943 122.427 119.300 0.306 0.000 2.493 213 C HA 0.724 5.183 4.460 -0.001 0.000 0.326 213 C C -0.926 174.215 174.990 0.251 0.000 1.200 213 C CA -0.603 58.522 59.018 0.178 0.000 1.739 213 C CB 0.785 28.491 27.740 -0.056 0.000 2.300 213 C HN 0.951 nan 8.230 nan 0.000 0.500 214 W N 2.440 123.740 121.300 -0.000 0.000 3.025 214 W HA 0.750 5.410 4.660 -0.001 0.000 0.343 214 W C -1.471 175.089 176.519 0.069 0.000 1.246 214 W CA -0.608 56.741 57.345 0.005 0.000 1.178 214 W CB 0.603 30.131 29.460 0.114 0.000 1.463 214 W HN 0.668 nan 8.180 nan 0.000 0.578 215 D N -0.618 119.926 120.400 0.239 0.000 2.812 215 D HA 0.515 5.155 4.640 -0.001 0.000 0.318 215 D C -0.816 175.657 176.300 0.289 0.000 1.234 215 D CA -0.422 53.684 54.000 0.178 0.000 0.989 215 D CB 1.162 42.066 40.800 0.173 0.000 1.442 215 D HN 0.520 nan 8.370 nan 0.000 0.537 216 T N -2.548 112.128 114.554 0.203 0.000 3.466 216 T HA 0.444 4.794 4.350 -0.001 0.000 0.297 216 T C -1.953 172.831 174.700 0.141 0.000 1.640 216 T CA -0.913 61.306 62.100 0.197 0.000 1.631 216 T CB 0.736 69.715 68.868 0.185 0.000 0.928 216 T HN 0.286 nan 8.240 nan 0.000 0.688 217 P HA 0.314 nan 4.420 nan 0.000 0.239 217 P C 0.627 177.978 177.300 0.085 0.000 1.188 217 P CA -0.075 63.080 63.100 0.092 0.000 0.794 217 P CB 0.042 31.788 31.700 0.077 0.000 0.937 218 A N 1.231 124.121 122.820 0.117 0.000 2.425 218 A HA 0.408 4.728 4.320 -0.001 0.000 0.249 218 A C 0.823 178.471 177.584 0.108 0.000 1.084 218 A CA -0.146 51.967 52.037 0.127 0.000 0.781 218 A CB -0.087 19.061 19.000 0.246 0.000 1.019 218 A HN 0.322 nan 8.150 nan 0.000 0.490 219 S N 1.758 117.505 115.700 0.077 0.000 2.584 219 S HA 0.175 4.645 4.470 -0.001 0.000 0.270 219 S C 1.166 175.792 174.600 0.043 0.000 1.346 219 S CA 0.200 58.430 58.200 0.050 0.000 1.018 219 S CB 0.702 63.920 63.200 0.031 0.000 0.899 219 S HN 0.850 nan 8.310 nan 0.000 0.542 220 R N 0.723 121.235 120.500 0.020 0.000 2.091 220 R HA -0.153 4.187 4.340 -0.001 0.000 0.238 220 R C 1.093 177.381 176.300 -0.021 0.000 1.136 220 R CA 2.099 58.197 56.100 -0.004 0.000 0.959 220 R CB -0.607 29.686 30.300 -0.011 0.000 0.856 220 R HN 0.773 nan 8.270 nan 0.000 0.437 221 D N 0.517 120.908 120.400 -0.016 0.000 2.104 221 D HA -0.157 4.482 4.640 -0.001 0.000 0.194 221 D C 1.456 177.733 176.300 -0.039 0.000 0.994 221 D CA 1.454 55.435 54.000 -0.032 0.000 0.830 221 D CB -0.395 40.393 40.800 -0.021 0.000 0.959 221 D HN 0.266 nan 8.370 nan 0.000 0.452 222 D N -0.155 120.245 120.400 -0.001 0.000 2.097 222 D HA -0.096 4.543 4.640 -0.001 0.000 0.195 222 D C 2.304 178.631 176.300 0.044 0.000 0.989 222 D CA 0.438 54.457 54.000 0.032 0.000 0.827 222 D CB -0.328 40.521 40.800 0.082 0.000 0.966 222 D HN 0.056 nan 8.370 nan 0.000 0.456 223 V N 1.200 121.136 119.914 0.037 0.000 2.295 223 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 223 V C 2.278 178.246 176.094 -0.209 0.000 1.049 223 V CA 1.708 63.950 62.300 -0.096 0.000 1.024 223 V CB -0.453 31.315 31.823 -0.092 0.000 0.648 223 V HN 0.210 nan 8.190 nan 0.000 0.447 224 E N -0.326 119.781 120.200 -0.157 0.000 2.110 224 E HA -0.265 4.084 4.350 -0.001 0.000 0.193 224 E C 2.251 178.699 176.600 -0.255 0.000 0.988 224 E CA 1.292 57.582 56.400 -0.183 0.000 0.804 224 E CB -0.100 29.524 29.700 -0.126 0.000 0.745 224 E HN 0.707 nan 8.360 nan 0.000 0.458 225 E N 0.705 120.744 120.200 -0.268 0.000 2.058 225 E HA -0.223 4.126 4.350 -0.001 0.000 0.194 225 E C 2.030 178.134 176.600 -0.827 0.000 0.997 225 E CA 1.144 57.285 56.400 -0.431 0.000 0.801 225 E CB -0.063 29.459 29.700 -0.295 0.000 0.746 225 E HN 0.223 nan 8.360 nan 0.000 0.450 226 A N 1.144 123.613 122.820 -0.585 0.000 1.898 226 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 226 A C 2.163 179.481 177.584 -0.444 0.000 1.181 226 A CA 1.329 53.042 52.037 -0.540 0.000 0.620 226 A CB -0.444 18.450 19.000 -0.177 0.000 0.819 226 A HN 0.174 nan 8.150 nan 0.000 0.442 227 R N -0.842 119.423 120.500 -0.392 0.000 2.096 227 R HA -0.077 4.262 4.340 -0.001 0.000 0.235 227 R C 2.416 178.577 176.300 -0.232 0.000 1.127 227 R CA 1.271 57.199 56.100 -0.288 0.000 0.968 227 R CB -0.293 29.852 30.300 -0.258 0.000 0.861 227 R HN 0.465 nan 8.270 nan 0.000 0.440 228 R N -0.151 120.173 120.500 -0.294 0.000 2.096 228 R HA -0.141 4.199 4.340 -0.001 0.000 0.235 228 R C 2.115 178.347 176.300 -0.113 0.000 1.127 228 R CA 1.575 57.547 56.100 -0.212 0.000 0.968 228 R CB -0.288 29.863 30.300 -0.249 0.000 0.861 228 R HN 0.407 nan 8.270 nan 0.000 0.440 229 Y N 0.582 120.812 120.300 -0.116 0.000 2.128 229 Y HA -0.244 4.306 4.550 -0.001 0.000 0.284 229 Y C 2.382 178.216 175.900 -0.110 0.000 1.154 229 Y CA 0.591 58.615 58.100 -0.127 0.000 1.149 229 Y CB -0.259 38.117 38.460 -0.141 0.000 0.976 229 Y HN 0.023 nan 8.280 nan 0.000 0.505 230 L N -0.354 120.893 121.223 0.040 0.000 2.109 230 L HA -0.155 4.185 4.340 -0.001 0.000 0.207 230 L C 2.523 179.374 176.870 -0.032 0.000 1.086 230 L CA 1.036 55.870 54.840 -0.008 0.000 0.760 230 L CB -0.460 41.574 42.059 -0.042 0.000 0.910 230 L HN 0.162 nan 8.230 nan 0.000 0.437 231 R N -0.132 120.337 120.500 -0.050 0.000 2.096 231 R HA -0.178 4.162 4.340 -0.001 0.000 0.235 231 R C 2.419 178.699 176.300 -0.033 0.000 1.127 231 R CA 1.356 57.426 56.100 -0.049 0.000 0.968 231 R CB -0.295 29.967 30.300 -0.064 0.000 0.861 231 R HN 0.284 nan 8.270 nan 0.000 0.440 232 R N 0.720 121.206 120.500 -0.022 0.000 2.075 232 R HA -0.096 4.243 4.340 -0.001 0.000 0.232 232 R C 2.146 178.432 176.300 -0.024 0.000 1.126 232 R CA 1.472 57.561 56.100 -0.018 0.000 0.963 232 R CB -0.243 30.053 30.300 -0.006 0.000 0.858 232 R HN 0.198 nan 8.270 nan 0.000 0.435 233 A N 0.655 123.460 122.820 -0.025 0.000 1.940 233 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 233 A C 2.258 179.825 177.584 -0.027 0.000 1.176 233 A CA 1.793 53.810 52.037 -0.034 0.000 0.631 233 A CB -0.665 18.315 19.000 -0.033 0.000 0.814 233 A HN 0.553 nan 8.150 nan 0.000 0.446 234 A N -0.912 121.893 122.820 -0.025 0.000 2.123 234 A HA 0.151 4.471 4.320 -0.001 0.000 0.214 234 A C 1.009 178.581 177.584 -0.020 0.000 1.152 234 A CA 0.571 52.595 52.037 -0.023 0.000 0.728 234 A CB -0.182 18.802 19.000 -0.026 0.000 0.814 234 A HN 0.609 nan 8.150 nan 0.000 0.464 235 E N 0.799 120.986 120.200 -0.020 0.000 2.259 235 E HA 0.290 4.639 4.350 -0.001 0.000 0.281 235 E C -0.318 176.274 176.600 -0.013 0.000 1.027 235 E CA -0.590 55.800 56.400 -0.017 0.000 0.838 235 E CB 0.507 30.196 29.700 -0.018 0.000 1.066 235 E HN 0.262 nan 8.360 nan 0.000 0.401 236 K N 5.219 125.614 120.400 -0.009 0.000 2.368 236 K HA 0.196 4.516 4.320 -0.001 0.000 0.282 236 K C -2.270 174.330 176.600 -0.001 0.000 1.035 236 K CA -1.495 54.789 56.287 -0.004 0.000 0.973 236 K CB 0.546 33.045 32.500 -0.002 0.000 0.957 236 K HN 0.299 nan 8.250 nan 0.000 0.474 237 P HA -0.065 nan 4.420 nan 0.000 0.264 237 P C -0.381 176.925 177.300 0.010 0.000 1.183 237 P CA 0.067 63.171 63.100 0.007 0.000 0.763 237 P CB 1.056 32.764 31.700 0.013 0.000 0.807 238 A N 3.828 126.653 122.820 0.009 0.000 1.930 238 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 238 A C 0.956 178.550 177.584 0.016 0.000 1.175 238 A CA 1.404 53.447 52.037 0.010 0.000 0.627 238 A CB -0.358 18.646 19.000 0.007 0.000 0.815 238 A HN 0.525 nan 8.150 nan 0.000 0.443 239 K N 0.214 120.626 120.400 0.020 0.000 2.545 239 K HA 0.565 4.884 4.320 -0.001 0.000 0.252 239 K C -1.433 175.190 176.600 0.039 0.000 0.948 239 K CA -0.421 55.883 56.287 0.028 0.000 0.827 239 K CB 1.045 33.557 32.500 0.021 0.000 1.128 239 K HN 0.277 nan 8.250 nan 0.000 0.429 240 L N 5.829 127.085 121.223 0.056 0.000 2.326 240 L HA 0.231 4.571 4.340 -0.001 0.000 0.278 240 L C 1.317 178.245 176.870 0.096 0.000 1.092 240 L CA -0.417 54.470 54.840 0.078 0.000 0.810 240 L CB 0.893 43.008 42.059 0.095 0.000 1.153 240 L HN 0.673 nan 8.230 nan 0.000 0.439 241 L N 2.364 123.646 121.223 0.098 0.000 2.362 241 L HA -0.207 4.133 4.340 -0.001 0.000 0.219 241 L C 2.036 178.974 176.870 0.113 0.000 1.134 241 L CA 0.989 55.879 54.840 0.084 0.000 0.807 241 L CB -0.444 41.657 42.059 0.071 0.000 0.927 241 L HN 0.657 nan 8.230 nan 0.000 0.447 242 Y N 1.369 121.693 120.300 0.040 0.000 2.224 242 Y HA -0.130 4.419 4.550 -0.001 0.000 0.289 242 Y C 1.494 177.414 175.900 0.034 0.000 1.146 242 Y CA 0.642 58.771 58.100 0.048 0.000 1.182 242 Y CB -0.045 38.450 38.460 0.058 0.000 0.983 242 Y HN 0.196 nan 8.280 nan 0.000 0.524 243 E N 0.000 120.274 120.200 0.124 0.000 2.725 243 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 243 E CA 0.000 56.416 56.400 0.027 0.000 0.976 243 E CB 0.000 29.753 29.700 0.088 0.000 0.812 243 E HN 0.000 nan 8.360 nan 0.000 0.440