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 3a2x_1_H DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVST DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRCLDWW FCWDTPASRD DVEEARRYLR RAAEKPAKLL YEE 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 63.035 63.100 -0.109 0.000 0.800 2 P CB 0.000 31.650 31.700 -0.083 0.000 0.726 3 G N -0.829 107.884 108.800 -0.145 0.000 2.632 3 G HA2 0.521 4.481 3.960 -0.001 0.000 0.292 3 G HA3 0.521 4.481 3.960 -0.001 0.000 0.292 3 G C -1.518 173.320 174.900 -0.104 0.000 1.465 3 G CA -0.232 44.791 45.100 -0.127 0.000 0.824 3 G HN 0.514 nan 8.290 nan 0.000 0.509 4 S N -0.478 115.185 115.700 -0.061 0.000 2.545 4 S HA 0.675 5.144 4.470 -0.001 0.000 0.275 4 S C 0.305 174.905 174.600 0.001 0.000 1.299 4 S CA -0.564 57.618 58.200 -0.031 0.000 1.048 4 S CB -0.178 63.010 63.200 -0.020 0.000 0.938 4 S HN 0.939 nan 8.310 nan 0.000 0.496 5 I N 2.182 122.770 120.570 0.030 0.000 2.892 5 I HA 0.727 4.896 4.170 -0.001 0.000 0.306 5 I C -2.572 173.611 176.117 0.109 0.000 1.078 5 I CA -2.820 58.550 61.300 0.116 0.000 1.032 5 I CB 1.927 40.031 38.000 0.173 0.000 1.229 5 I HN 0.393 nan 8.210 nan 0.000 0.435 6 P HA 0.382 nan 4.420 nan 0.000 0.274 6 P C -1.174 176.214 177.300 0.148 0.000 1.256 6 P CA -0.275 62.884 63.100 0.100 0.000 0.795 6 P CB 1.064 32.790 31.700 0.044 0.000 1.038 7 L N 0.304 121.585 121.223 0.096 0.000 2.354 7 L HA 0.467 4.807 4.340 -0.001 0.000 0.269 7 L C 0.656 177.571 176.870 0.075 0.000 1.005 7 L CA -1.400 53.490 54.840 0.082 0.000 0.819 7 L CB 1.433 43.520 42.059 0.047 0.000 1.311 7 L HN 0.255 nan 8.230 nan 0.000 0.423 8 I N 1.855 122.462 120.570 0.062 0.000 2.845 8 I HA 0.017 4.186 4.170 -0.001 0.000 0.296 8 I C 1.372 177.504 176.117 0.025 0.000 1.216 8 I CA 1.581 62.905 61.300 0.041 0.000 1.438 8 I CB 0.315 38.332 38.000 0.027 0.000 1.342 8 I HN 0.970 nan 8.210 nan 0.000 0.577 9 G N 3.763 112.571 108.800 0.013 0.000 2.253 9 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.251 9 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.251 9 G C 0.214 175.118 174.900 0.006 0.000 0.998 9 G CA -0.220 44.881 45.100 0.003 0.000 0.621 9 G HN 0.631 nan 8.290 nan 0.000 0.524 10 E N 0.441 120.652 120.200 0.019 0.000 2.349 10 E HA 0.442 4.791 4.350 -0.001 0.000 0.265 10 E C 0.701 177.317 176.600 0.027 0.000 1.064 10 E CA -0.805 55.606 56.400 0.018 0.000 0.886 10 E CB 0.787 30.499 29.700 0.019 0.000 1.036 10 E HN 0.333 nan 8.360 nan 0.000 0.413 11 R N 2.205 122.722 120.500 0.027 0.000 2.537 11 R HA 0.015 4.355 4.340 -0.001 0.000 0.280 11 R C -0.481 175.871 176.300 0.087 0.000 1.058 11 R CA -0.205 55.930 56.100 0.059 0.000 1.057 11 R CB 0.278 30.611 30.300 0.055 0.000 0.973 11 R HN 0.433 nan 8.270 nan 0.000 0.438 12 F N 6.902 126.861 119.950 0.015 0.000 2.608 12 F HA 0.121 4.648 4.527 -0.001 0.000 0.380 12 F C -1.699 174.125 175.800 0.039 0.000 1.083 12 F CA -1.402 56.617 58.000 0.033 0.000 1.266 12 F CB 0.453 39.503 39.000 0.085 0.000 1.076 12 F HN 0.518 nan 8.300 nan 0.000 0.574 13 P HA -0.129 nan 4.420 nan 0.000 0.261 13 P C -0.931 176.365 177.300 -0.007 0.000 1.173 13 P CA 0.362 63.289 63.100 -0.290 0.000 0.760 13 P CB 0.337 31.746 31.700 -0.485 0.000 0.783 14 E N 4.491 124.720 120.200 0.048 0.000 2.290 14 E HA 0.317 4.667 4.350 -0.001 0.000 0.277 14 E C -0.404 176.239 176.600 0.072 0.000 1.035 14 E CA -0.196 56.266 56.400 0.102 0.000 0.873 14 E CB 0.132 29.871 29.700 0.065 0.000 1.029 14 E HN 0.382 nan 8.360 nan 0.000 0.419 15 M N 1.861 121.522 119.600 0.101 0.000 2.426 15 M HA 0.407 4.886 4.480 -0.001 0.000 0.289 15 M C -1.269 175.056 176.300 0.042 0.000 1.168 15 M CA -0.863 54.474 55.300 0.062 0.000 0.933 15 M CB 1.851 34.492 32.600 0.068 0.000 1.750 15 M HN 0.157 nan 8.290 nan 0.000 0.494 16 E N 2.367 122.575 120.200 0.012 0.000 2.229 16 E HA 0.532 4.882 4.350 -0.001 0.000 0.283 16 E C -0.815 175.776 176.600 -0.016 0.000 1.030 16 E CA -0.521 55.872 56.400 -0.012 0.000 0.836 16 E CB 2.002 31.693 29.700 -0.015 0.000 1.068 16 E HN 0.584 nan 8.360 nan 0.000 0.401 17 V N 0.582 120.473 119.914 -0.038 0.000 2.914 17 V HA 0.542 4.661 4.120 -0.001 0.000 0.314 17 V C -0.147 175.914 176.094 -0.054 0.000 1.084 17 V CA -0.818 61.460 62.300 -0.036 0.000 0.963 17 V CB 2.022 33.826 31.823 -0.031 0.000 1.025 17 V HN 0.475 nan 8.190 nan 0.000 0.432 18 T N 3.439 117.968 114.554 -0.042 0.000 2.733 18 T HA 0.613 4.962 4.350 -0.001 0.000 0.294 18 T C 0.294 174.972 174.700 -0.037 0.000 0.956 18 T CA 0.245 62.316 62.100 -0.049 0.000 0.987 18 T CB 0.712 69.546 68.868 -0.057 0.000 0.920 18 T HN 1.248 nan 8.240 nan 0.000 0.470 19 T N -0.747 113.784 114.554 -0.038 0.000 2.938 19 T HA 0.379 4.729 4.350 -0.001 0.000 0.285 19 T C 0.755 175.468 174.700 0.021 0.000 1.028 19 T CA -0.894 61.201 62.100 -0.008 0.000 1.005 19 T CB 1.306 70.136 68.868 -0.064 0.000 1.157 19 T HN 0.420 nan 8.240 nan 0.000 0.550 20 D N -1.337 119.108 120.400 0.074 0.000 2.371 20 D HA -0.051 4.589 4.640 -0.001 0.000 0.234 20 D C 0.916 177.356 176.300 0.234 0.000 1.049 20 D CA 0.647 54.715 54.000 0.113 0.000 0.907 20 D CB -0.649 40.246 40.800 0.159 0.000 0.891 20 D HN 0.847 nan 8.370 nan 0.000 0.531 21 H N -1.068 117.989 119.070 -0.022 0.000 2.755 21 H HA 0.445 5.000 4.556 -0.001 0.000 0.273 21 H C 0.799 176.100 175.328 -0.045 0.000 1.055 21 H CA -0.209 55.822 56.048 -0.028 0.000 1.191 21 H CB 1.103 30.851 29.762 -0.023 0.000 1.536 21 H HN 0.286 nan 8.280 nan 0.000 0.529 22 G N 0.628 109.465 108.800 0.061 0.000 2.371 22 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.663 22 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.663 22 G C -1.230 173.643 174.900 -0.046 0.000 1.311 22 G CA -0.830 44.268 45.100 -0.003 0.000 0.985 22 G HN 0.035 nan 8.290 nan 0.000 0.566 23 V N 1.054 120.933 119.914 -0.058 0.000 2.488 23 V HA 0.578 4.698 4.120 -0.001 0.000 0.277 23 V C 0.992 177.009 176.094 -0.128 0.000 1.046 23 V CA 0.545 62.799 62.300 -0.077 0.000 0.986 23 V CB 0.618 32.411 31.823 -0.051 0.000 0.989 23 V HN 1.048 nan 8.190 nan 0.000 0.475 24 I N 1.829 122.291 120.570 -0.179 0.000 2.828 24 I HA 0.657 4.826 4.170 -0.001 0.000 0.302 24 I C -0.587 175.423 176.117 -0.178 0.000 1.101 24 I CA -1.040 60.094 61.300 -0.276 0.000 1.031 24 I CB 2.046 39.664 38.000 -0.636 0.000 1.231 24 I HN 0.419 nan 8.210 nan 0.000 0.427 25 K N 5.283 125.602 120.400 -0.134 0.000 2.234 25 K HA 0.578 4.898 4.320 -0.001 0.000 0.277 25 K C -1.375 175.177 176.600 -0.080 0.000 1.038 25 K CA -0.593 55.656 56.287 -0.065 0.000 0.888 25 K CB 1.046 33.534 32.500 -0.020 0.000 1.091 25 K HN 0.675 nan 8.250 nan 0.000 0.467 26 L N 6.500 127.701 121.223 -0.037 0.000 2.322 26 L HA 0.388 4.727 4.340 -0.001 0.000 0.279 26 L C -1.441 175.528 176.870 0.165 0.000 1.036 26 L CA -2.007 52.811 54.840 -0.036 0.000 0.807 26 L CB 1.665 43.679 42.059 -0.076 0.000 1.226 26 L HN 0.580 nan 8.230 nan 0.000 0.433 27 P HA 0.003 nan 4.420 nan 0.000 0.249 27 P C 0.269 177.644 177.300 0.125 0.000 1.229 27 P CA 0.329 63.556 63.100 0.212 0.000 0.788 27 P CB 0.352 32.291 31.700 0.398 0.000 1.072 28 D N -0.129 120.311 120.400 0.068 0.000 2.133 28 D HA -0.230 4.409 4.640 -0.001 0.000 0.195 28 D C 1.884 178.164 176.300 -0.034 0.000 0.997 28 D CA 1.374 55.391 54.000 0.030 0.000 0.840 28 D CB -1.209 39.602 40.800 0.018 0.000 0.947 28 D HN 0.326 nan 8.370 nan 0.000 0.452 29 H N -1.361 117.562 119.070 -0.244 0.000 2.426 29 H HA -0.178 4.378 4.556 -0.001 0.000 0.298 29 H C 1.278 176.330 175.328 -0.460 0.000 1.107 29 H CA 1.697 57.491 56.048 -0.423 0.000 1.298 29 H CB -0.065 29.288 29.762 -0.681 0.000 1.377 29 H HN 0.343 nan 8.280 nan 0.000 0.519 30 Y N -2.295 117.973 120.300 -0.053 0.000 2.396 30 Y HA 0.034 4.583 4.550 -0.001 0.000 0.292 30 Y C 2.566 178.486 175.900 0.035 0.000 1.128 30 Y CA 0.441 58.533 58.100 -0.012 0.000 1.194 30 Y CB 0.080 38.584 38.460 0.073 0.000 1.124 30 Y HN -0.007 nan 8.280 nan 0.000 0.543 31 V N 0.351 120.379 119.914 0.191 0.000 2.287 31 V HA -0.346 3.774 4.120 -0.001 0.000 0.248 31 V C 2.462 178.590 176.094 0.056 0.000 1.053 31 V CA 2.404 64.774 62.300 0.116 0.000 1.027 31 V CB -1.078 30.801 31.823 0.093 0.000 0.646 31 V HN 0.595 nan 8.190 nan 0.000 0.447 32 S N 0.062 115.766 115.700 0.006 0.000 2.440 32 S HA -0.292 4.178 4.470 -0.001 0.000 0.238 32 S C 1.649 176.231 174.600 -0.031 0.000 1.010 32 S CA 1.747 59.930 58.200 -0.028 0.000 0.972 32 S CB -0.483 62.677 63.200 -0.068 0.000 0.774 32 S HN 0.782 nan 8.310 nan 0.000 0.501 33 Q N 0.414 120.200 119.800 -0.023 0.000 2.319 33 Q HA 0.362 4.702 4.340 -0.001 0.000 0.202 33 Q C 1.094 177.134 176.000 0.067 0.000 0.896 33 Q CA 0.131 55.937 55.803 0.006 0.000 0.942 33 Q CB 0.237 28.971 28.738 -0.006 0.000 1.083 33 Q HN 0.727 nan 8.270 nan 0.000 0.510 34 G N 1.950 110.802 108.800 0.086 0.000 2.221 34 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.265 34 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.265 34 G C -0.241 174.773 174.900 0.190 0.000 1.041 34 G CA 0.338 45.509 45.100 0.119 0.000 0.807 34 G HN 0.188 nan 8.290 nan 0.000 0.502 35 K N -1.080 119.458 120.400 0.230 0.000 2.207 35 K HA 0.512 4.832 4.320 -0.001 0.000 0.255 35 K C -0.088 176.742 176.600 0.383 0.000 0.941 35 K CA -0.982 55.492 56.287 0.312 0.000 0.825 35 K CB 1.114 33.789 32.500 0.292 0.000 1.119 35 K HN 0.127 nan 8.250 nan 0.000 0.430 36 W N 2.839 124.184 121.300 0.074 0.000 2.129 36 W HA 0.289 4.949 4.660 -0.001 0.000 0.349 36 W C 0.121 176.639 176.519 -0.003 0.000 1.279 36 W CA -0.161 57.194 57.345 0.015 0.000 1.306 36 W CB 0.119 29.563 29.460 -0.027 0.000 1.140 36 W HN 0.409 nan 8.180 nan 0.000 0.613 37 F N -1.007 118.925 119.950 -0.031 0.000 2.588 37 F HA 0.758 5.284 4.527 -0.001 0.000 0.310 37 F C -1.364 174.332 175.800 -0.173 0.000 1.082 37 F CA -1.737 56.078 58.000 -0.308 0.000 0.929 37 F CB 0.702 39.184 39.000 -0.863 0.000 1.254 37 F HN -0.067 nan 8.300 nan 0.000 0.455 38 V N 4.193 124.058 119.914 -0.082 0.000 2.328 38 V HA 0.366 4.485 4.120 -0.001 0.000 0.278 38 V C -0.396 175.699 176.094 0.002 0.000 1.021 38 V CA -0.601 61.650 62.300 -0.082 0.000 0.838 38 V CB 1.262 32.980 31.823 -0.176 0.000 0.999 38 V HN 0.855 nan 8.190 nan 0.000 0.447 39 L N 7.385 128.688 121.223 0.133 0.000 2.275 39 L HA 0.750 5.089 4.340 -0.001 0.000 0.288 39 L C -0.700 176.302 176.870 0.221 0.000 1.046 39 L CA -0.313 54.615 54.840 0.147 0.000 0.805 39 L CB 0.842 43.027 42.059 0.210 0.000 1.193 39 L HN 0.685 nan 8.230 nan 0.000 0.426 40 F N 2.649 122.549 119.950 -0.084 0.000 2.603 40 F HA 0.863 5.390 4.527 -0.001 0.000 0.317 40 F C -0.643 175.191 175.800 0.057 0.000 1.066 40 F CA -0.638 57.334 58.000 -0.047 0.000 0.941 40 F CB 1.537 40.382 39.000 -0.259 0.000 1.291 40 F HN 0.442 nan 8.300 nan 0.000 0.472 41 S N 0.633 116.439 115.700 0.176 0.000 2.638 41 S HA 0.761 5.231 4.470 -0.001 0.000 0.302 41 S C -1.421 173.371 174.600 0.320 0.000 1.096 41 S CA -0.567 57.709 58.200 0.126 0.000 0.953 41 S CB 1.819 65.112 63.200 0.156 0.000 1.107 41 S HN 1.219 nan 8.310 nan 0.000 0.503 42 H N -1.308 117.876 119.070 0.190 0.000 2.980 42 H HA 0.520 5.075 4.556 -0.001 0.000 0.367 42 H C -2.953 172.461 175.328 0.142 0.000 1.206 42 H CA -1.912 54.278 56.048 0.237 0.000 1.126 42 H CB 0.777 30.781 29.762 0.403 0.000 1.838 42 H HN 0.386 nan 8.280 nan 0.000 0.552 43 P HA 0.042 nan 4.420 nan 0.000 0.215 43 P C 0.098 177.310 177.300 -0.147 0.000 1.157 43 P CA 1.824 64.914 63.100 -0.017 0.000 0.863 43 P CB 0.367 32.048 31.700 -0.031 0.000 0.787 44 A N -1.139 121.579 122.820 -0.170 0.000 2.594 44 A HA 0.417 4.737 4.320 -0.001 0.000 0.296 44 A C -1.305 176.068 177.584 -0.352 0.000 1.056 44 A CA -0.694 51.201 52.037 -0.237 0.000 0.693 44 A CB 0.468 19.239 19.000 -0.382 0.000 1.278 44 A HN -0.162 nan 8.150 nan 0.000 0.408 45 D N 0.237 120.320 120.400 -0.528 0.000 2.362 45 D HA 0.412 5.051 4.640 -0.001 0.000 0.238 45 D C 0.415 176.008 176.300 -1.180 0.000 1.212 45 D CA 0.780 53.905 54.000 -1.458 0.000 0.902 45 D CB -0.192 40.038 40.800 -0.950 0.000 1.180 45 D HN 0.615 nan 8.370 nan 0.000 0.445 46 F N -2.049 116.923 119.950 -1.629 0.000 3.091 46 F HA -0.248 4.278 4.527 -0.001 0.000 0.288 46 F C 0.592 176.096 175.800 -0.493 0.000 0.907 46 F CA 0.589 58.127 58.000 -0.770 0.000 1.028 46 F CB -2.237 36.466 39.000 -0.495 0.000 1.022 46 F HN 0.240 nan 8.300 nan 0.000 0.665 47 T N -2.617 111.719 114.554 -0.364 0.000 2.863 47 T HA 0.550 4.899 4.350 -0.001 0.000 0.285 47 T C -1.335 173.359 174.700 -0.010 0.000 1.009 47 T CA -1.785 60.226 62.100 -0.148 0.000 0.989 47 T CB 2.964 71.753 68.868 -0.132 0.000 1.004 47 T HN -0.185 nan 8.240 nan 0.000 0.455 48 P HA -0.056 nan 4.420 nan 0.000 0.214 48 P C 1.715 179.092 177.300 0.129 0.000 1.162 48 P CA 0.619 63.762 63.100 0.073 0.000 0.874 48 P CB -0.131 31.596 31.700 0.045 0.000 0.784 49 V N 0.857 120.842 119.914 0.118 0.000 2.295 49 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 49 V C 2.715 178.941 176.094 0.221 0.000 1.049 49 V CA 2.494 64.882 62.300 0.147 0.000 1.024 49 V CB -1.680 30.220 31.823 0.128 0.000 0.648 49 V HN 0.151 nan 8.190 nan 0.000 0.447 50 S N -0.016 115.839 115.700 0.257 0.000 2.370 50 S HA -0.245 4.224 4.470 -0.001 0.000 0.226 50 S C 2.053 176.987 174.600 0.557 0.000 1.033 50 S CA 2.039 60.487 58.200 0.414 0.000 1.011 50 S CB -0.609 62.790 63.200 0.333 0.000 0.852 50 S HN 0.710 nan 8.310 nan 0.000 0.457 51 T N 2.345 117.195 114.554 0.493 0.000 2.684 51 T HA -0.163 4.187 4.350 -0.001 0.000 0.267 51 T C 2.444 177.312 174.700 0.280 0.000 1.036 51 T CA 1.964 64.299 62.100 0.391 0.000 1.148 51 T CB -1.085 67.986 68.868 0.339 0.000 0.863 51 T HN 0.802 nan 8.240 nan 0.000 0.436 52 T N 1.188 115.887 114.554 0.242 0.000 2.759 52 T HA -0.159 4.191 4.350 -0.001 0.000 0.269 52 T C 1.744 176.549 174.700 0.177 0.000 1.042 52 T CA 1.508 63.717 62.100 0.181 0.000 1.140 52 T CB -0.457 68.492 68.868 0.135 0.000 0.864 52 T HN 0.528 nan 8.240 nan 0.000 0.455 53 E N 0.251 120.597 120.200 0.242 0.000 2.072 53 E HA 0.026 4.375 4.350 -0.001 0.000 0.190 53 E C 1.885 178.682 176.600 0.327 0.000 0.982 53 E CA 0.970 57.495 56.400 0.207 0.000 0.803 53 E CB -0.309 29.550 29.700 0.265 0.000 0.755 53 E HN 0.511 nan 8.360 nan 0.000 0.453 54 F N 0.704 120.819 119.950 0.274 0.000 2.171 54 F HA -0.194 4.332 4.527 -0.001 0.000 0.300 54 F C 2.285 178.204 175.800 0.198 0.000 1.090 54 F CA 0.786 58.960 58.000 0.289 0.000 1.293 54 F CB -0.448 38.503 39.000 -0.082 0.000 1.013 54 F HN -0.125 nan 8.300 nan 0.000 0.486 55 V N -1.379 118.695 119.914 0.267 0.000 2.343 55 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 55 V C 2.512 178.686 176.094 0.133 0.000 1.051 55 V CA 1.987 64.382 62.300 0.159 0.000 1.036 55 V CB -0.889 31.007 31.823 0.121 0.000 0.654 55 V HN 0.393 nan 8.190 nan 0.000 0.451 56 S N -0.513 115.234 115.700 0.078 0.000 2.359 56 S HA -0.204 4.266 4.470 -0.001 0.000 0.224 56 S C 1.888 176.464 174.600 -0.039 0.000 1.035 56 S CA 1.900 60.073 58.200 -0.045 0.000 1.018 56 S CB -0.433 62.651 63.200 -0.193 0.000 0.876 56 S HN 0.519 nan 8.310 nan 0.000 0.448 57 F N 1.752 121.685 119.950 -0.027 0.000 2.134 57 F HA -0.027 4.500 4.527 -0.001 0.000 0.299 57 F C 2.645 178.576 175.800 0.219 0.000 1.097 57 F CA 0.957 58.943 58.000 -0.024 0.000 1.264 57 F CB -0.704 38.075 39.000 -0.368 0.000 1.001 57 F HN 0.288 nan 8.300 nan 0.000 0.479 58 A N 0.327 123.431 122.820 0.475 0.000 1.883 58 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 58 A C 2.305 180.048 177.584 0.264 0.000 1.186 58 A CA 1.500 53.747 52.037 0.350 0.000 0.624 58 A CB -0.617 18.486 19.000 0.172 0.000 0.822 58 A HN 0.188 nan 8.150 nan 0.000 0.444 59 R N -0.561 120.047 120.500 0.180 0.000 2.139 59 R HA -0.094 4.246 4.340 -0.001 0.000 0.243 59 R C 1.752 178.139 176.300 0.144 0.000 1.145 59 R CA 1.571 57.748 56.100 0.127 0.000 0.976 59 R CB -0.343 29.998 30.300 0.068 0.000 0.866 59 R HN 0.551 nan 8.270 nan 0.000 0.449 60 R N -1.160 119.452 120.500 0.187 0.000 2.362 60 R HA 0.036 4.376 4.340 -0.001 0.000 0.227 60 R C 1.435 177.913 176.300 0.297 0.000 0.905 60 R CA -0.200 55.986 56.100 0.145 0.000 1.067 60 R CB -0.054 30.261 30.300 0.026 0.000 1.078 60 R HN 0.119 nan 8.270 nan 0.000 0.516 61 Y N 2.231 122.690 120.300 0.265 0.000 2.102 61 Y HA -0.331 4.218 4.550 -0.001 0.000 0.280 61 Y C 2.169 178.212 175.900 0.237 0.000 1.178 61 Y CA 1.992 60.275 58.100 0.306 0.000 1.146 61 Y CB -0.006 38.616 38.460 0.270 0.000 0.968 61 Y HN 0.097 nan 8.280 nan 0.000 0.504 62 E N -0.612 119.685 120.200 0.162 0.000 2.153 62 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 62 E C 1.590 178.182 176.600 -0.012 0.000 0.988 62 E CA 1.362 57.790 56.400 0.047 0.000 0.811 62 E CB -0.075 29.678 29.700 0.089 0.000 0.746 62 E HN 0.508 nan 8.360 nan 0.000 0.466 63 D N -0.368 120.019 120.400 -0.021 0.000 2.117 63 D HA -0.126 4.514 4.640 -0.001 0.000 0.198 63 D C 1.630 177.813 176.300 -0.194 0.000 0.982 63 D CA 0.820 54.758 54.000 -0.104 0.000 0.828 63 D CB -0.344 40.349 40.800 -0.178 0.000 0.967 63 D HN 0.217 nan 8.370 nan 0.000 0.464 64 F N 1.347 121.202 119.950 -0.157 0.000 2.102 64 F HA -0.156 4.371 4.527 -0.001 0.000 0.298 64 F C 2.677 178.350 175.800 -0.212 0.000 1.105 64 F CA 0.906 58.787 58.000 -0.198 0.000 1.239 64 F CB -0.128 38.748 39.000 -0.208 0.000 0.991 64 F HN -0.110 nan 8.300 nan 0.000 0.474 65 Q N 0.323 120.067 119.800 -0.093 0.000 2.061 65 Q HA -0.207 4.133 4.340 -0.001 0.000 0.204 65 Q C 2.280 178.248 176.000 -0.053 0.000 0.984 65 Q CA 1.516 57.239 55.803 -0.133 0.000 0.846 65 Q CB -0.535 28.081 28.738 -0.202 0.000 0.902 65 Q HN 0.469 nan 8.270 nan 0.000 0.421 66 R N 0.280 120.753 120.500 -0.045 0.000 2.152 66 R HA -0.033 4.306 4.340 -0.001 0.000 0.232 66 R C 2.189 178.468 176.300 -0.035 0.000 1.117 66 R CA 0.631 56.714 56.100 -0.027 0.000 0.981 66 R CB -0.180 30.110 30.300 -0.017 0.000 0.870 66 R HN 0.233 nan 8.270 nan 0.000 0.451 67 L N -0.427 120.763 121.223 -0.056 0.000 2.554 67 L HA 0.132 4.471 4.340 -0.001 0.000 0.226 67 L C 0.991 177.802 176.870 -0.097 0.000 1.137 67 L CA 0.405 55.188 54.840 -0.096 0.000 0.863 67 L CB 0.047 42.016 42.059 -0.149 0.000 0.985 67 L HN 0.408 nan 8.230 nan 0.000 0.451 68 G N 0.691 109.470 108.800 -0.034 0.000 2.182 68 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.248 68 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.248 68 G C -0.184 174.749 174.900 0.056 0.000 1.042 68 G CA 0.007 45.116 45.100 0.015 0.000 0.775 68 G HN 0.113 nan 8.290 nan 0.000 0.501 69 V N 0.654 120.596 119.914 0.046 0.000 2.444 69 V HA 0.492 4.612 4.120 -0.001 0.000 0.294 69 V C -0.148 175.954 176.094 0.014 0.000 1.022 69 V CA -1.153 61.202 62.300 0.092 0.000 0.850 69 V CB 1.830 33.749 31.823 0.159 0.000 0.992 69 V HN 0.277 nan 8.190 nan 0.000 0.426 70 D N 3.299 123.682 120.400 -0.027 0.000 2.388 70 D HA 0.641 5.281 4.640 -0.001 0.000 0.254 70 D C -0.544 175.608 176.300 -0.246 0.000 1.111 70 D CA -0.193 53.754 54.000 -0.088 0.000 0.993 70 D CB 2.193 42.957 40.800 -0.060 0.000 1.118 70 D HN 0.285 nan 8.370 nan 0.000 0.502 71 L N 1.282 122.375 121.223 -0.217 0.000 2.362 71 L HA 0.613 4.953 4.340 -0.001 0.000 0.271 71 L C -0.400 176.303 176.870 -0.278 0.000 1.002 71 L CA -0.823 53.751 54.840 -0.444 0.000 0.818 71 L CB 2.353 43.893 42.059 -0.865 0.000 1.298 71 L HN 0.215 nan 8.230 nan 0.000 0.420 72 I N 1.026 121.426 120.570 -0.282 0.000 2.610 72 I HA 0.587 4.757 4.170 -0.001 0.000 0.289 72 I C 0.008 175.896 176.117 -0.381 0.000 1.163 72 I CA -0.130 61.060 61.300 -0.184 0.000 1.044 72 I CB 1.828 39.752 38.000 -0.126 0.000 1.251 72 I HN 0.631 nan 8.210 nan 0.000 0.424 73 G N 6.946 115.494 108.800 -0.419 0.000 2.543 73 G HA2 0.645 4.605 3.960 -0.001 0.000 0.290 73 G HA3 0.645 4.605 3.960 -0.001 0.000 0.290 73 G C -1.355 173.369 174.900 -0.293 0.000 1.310 73 G CA -0.487 44.148 45.100 -0.774 0.000 1.025 73 G HN 0.560 nan 8.290 nan 0.000 0.502 74 L N 0.028 121.156 121.223 -0.157 0.000 2.666 74 L HA 0.635 4.975 4.340 -0.001 0.000 0.259 74 L C -0.719 176.089 176.870 -0.103 0.000 0.919 74 L CA -0.375 54.431 54.840 -0.058 0.000 0.927 74 L CB 1.155 43.188 42.059 -0.044 0.000 1.423 74 L HN 1.135 nan 8.230 nan 0.000 0.426 75 S N 2.393 118.053 115.700 -0.068 0.000 2.656 75 S HA 0.515 4.984 4.470 -0.001 0.000 0.273 75 S C 0.594 175.190 174.600 -0.007 0.000 1.168 75 S CA -0.028 58.058 58.200 -0.190 0.000 0.817 75 S CB 1.453 64.302 63.200 -0.584 0.000 1.146 75 S HN 1.327 nan 8.310 nan 0.000 0.475 76 V N -1.289 118.623 119.914 -0.004 0.000 3.510 76 V HA 0.230 4.349 4.120 -0.001 0.000 0.270 76 V C 0.249 176.338 176.094 -0.008 0.000 1.201 76 V CA 0.412 62.714 62.300 0.004 0.000 1.166 76 V CB -1.450 30.364 31.823 -0.016 0.000 0.825 76 V HN 0.719 nan 8.190 nan 0.000 0.484 77 D N 2.093 122.492 120.400 -0.002 0.000 2.358 77 D HA 0.272 4.912 4.640 -0.001 0.000 0.244 77 D C 0.637 176.770 176.300 -0.280 0.000 1.163 77 D CA 0.719 54.671 54.000 -0.081 0.000 0.945 77 D CB 1.613 42.388 40.800 -0.041 0.000 1.152 77 D HN 0.565 nan 8.370 nan 0.000 0.451 78 S N -0.880 114.681 115.700 -0.233 0.000 2.624 78 S HA 0.062 4.532 4.470 -0.001 0.000 0.263 78 S C 1.580 175.841 174.600 -0.565 0.000 1.287 78 S CA -0.541 57.495 58.200 -0.273 0.000 0.990 78 S CB 1.146 64.350 63.200 0.007 0.000 0.950 78 S HN 0.374 nan 8.310 nan 0.000 0.561 79 V N -1.072 118.494 119.914 -0.580 0.000 2.568 79 V HA -0.094 4.025 4.120 -0.001 0.000 0.253 79 V C 1.822 177.703 176.094 -0.355 0.000 1.072 79 V CA 1.548 63.542 62.300 -0.509 0.000 1.084 79 V CB -1.684 29.849 31.823 -0.483 0.000 0.676 79 V HN 0.809 nan 8.190 nan 0.000 0.469 80 F N 1.503 121.435 119.950 -0.030 0.000 2.163 80 F HA -0.025 4.502 4.527 -0.001 0.000 0.297 80 F C 2.787 178.641 175.800 0.090 0.000 1.094 80 F CA 1.551 59.573 58.000 0.037 0.000 1.290 80 F CB -0.912 38.105 39.000 0.029 0.000 1.017 80 F HN 0.069 nan 8.300 nan 0.000 0.483 81 S N -0.903 114.933 115.700 0.225 0.000 2.368 81 S HA -0.190 4.280 4.470 -0.001 0.000 0.225 81 S C 1.768 176.526 174.600 0.263 0.000 1.030 81 S CA 1.195 59.552 58.200 0.260 0.000 0.999 81 S CB -0.504 62.805 63.200 0.182 0.000 0.844 81 S HN 0.358 nan 8.310 nan 0.000 0.459 82 H N 1.424 120.559 119.070 0.108 0.000 2.319 82 H HA -0.018 4.538 4.556 -0.001 0.000 0.297 82 H C 2.070 177.456 175.328 0.097 0.000 1.097 82 H CA 1.227 57.337 56.048 0.102 0.000 1.285 82 H CB -0.723 29.068 29.762 0.049 0.000 1.368 82 H HN 0.377 nan 8.280 nan 0.000 0.495 83 I N 0.228 120.939 120.570 0.235 0.000 2.353 83 I HA -0.189 3.981 4.170 -0.001 0.000 0.248 83 I C 2.280 178.519 176.117 0.202 0.000 1.119 83 I CA 0.840 62.243 61.300 0.172 0.000 1.417 83 I CB -0.095 37.995 38.000 0.150 0.000 1.078 83 I HN 0.024 nan 8.210 nan 0.000 0.421 84 K N 0.069 120.641 120.400 0.286 0.000 2.097 84 K HA -0.224 4.096 4.320 -0.001 0.000 0.206 84 K C 1.782 178.648 176.600 0.444 0.000 1.049 84 K CA 1.326 57.845 56.287 0.386 0.000 0.933 84 K CB -0.622 32.182 32.500 0.508 0.000 0.717 84 K HN 0.413 nan 8.250 nan 0.000 0.442 85 W N 2.368 123.650 121.300 -0.030 0.000 2.381 85 W HA -0.085 4.575 4.660 -0.001 0.000 0.301 85 W C 1.665 178.102 176.519 -0.137 0.000 1.205 85 W CA 1.214 58.271 57.345 -0.481 0.000 1.285 85 W CB -0.159 28.752 29.460 -0.915 0.000 1.133 85 W HN -0.015 nan 8.180 nan 0.000 0.521 86 K N 0.025 120.366 120.400 -0.098 0.000 2.147 86 K HA -0.171 4.149 4.320 -0.001 0.000 0.205 86 K C 1.921 178.489 176.600 -0.053 0.000 1.049 86 K CA 1.689 57.841 56.287 -0.225 0.000 0.936 86 K CB -0.277 32.114 32.500 -0.180 0.000 0.722 86 K HN 0.222 nan 8.250 nan 0.000 0.446 87 E N -0.100 120.148 120.200 0.081 0.000 2.058 87 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 87 E C 1.744 178.466 176.600 0.204 0.000 0.997 87 E CA 1.325 57.803 56.400 0.129 0.000 0.801 87 E CB -0.179 29.631 29.700 0.184 0.000 0.746 87 E HN 0.397 nan 8.360 nan 0.000 0.450 88 W N 1.572 122.969 121.300 0.163 0.000 2.318 88 W HA -0.224 4.435 4.660 -0.001 0.000 0.313 88 W C 1.940 178.566 176.519 0.179 0.000 1.221 88 W CA 1.642 59.149 57.345 0.271 0.000 1.266 88 W CB -0.213 29.473 29.460 0.376 0.000 1.150 88 W HN -0.030 nan 8.180 nan 0.000 0.496 89 I N 0.275 121.064 120.570 0.364 0.000 2.179 89 I HA -0.319 3.850 4.170 -0.001 0.000 0.242 89 I C 2.438 178.525 176.117 -0.049 0.000 1.088 89 I CA 2.107 63.499 61.300 0.153 0.000 1.357 89 I CB -0.807 37.119 38.000 -0.123 0.000 1.051 89 I HN 0.130 nan 8.210 nan 0.000 0.409 90 E N 1.202 121.366 120.200 -0.060 0.000 2.072 90 E HA -0.255 4.095 4.350 -0.001 0.000 0.191 90 E C 2.416 178.941 176.600 -0.124 0.000 0.985 90 E CA 1.093 57.443 56.400 -0.083 0.000 0.801 90 E CB -0.013 29.647 29.700 -0.066 0.000 0.750 90 E HN 0.264 nan 8.360 nan 0.000 0.452 91 R N -0.908 119.500 120.500 -0.154 0.000 2.090 91 R HA -0.085 4.255 4.340 -0.001 0.000 0.228 91 R C 2.128 178.137 176.300 -0.485 0.000 1.110 91 R CA 1.502 57.434 56.100 -0.281 0.000 0.973 91 R CB -0.016 30.125 30.300 -0.266 0.000 0.869 91 R HN 0.418 nan 8.270 nan 0.000 0.440 92 H N -1.201 117.545 119.070 -0.540 0.000 2.516 92 H HA 0.066 4.622 4.556 -0.001 0.000 0.284 92 H C 1.589 176.696 175.328 -0.369 0.000 0.999 92 H CA 0.624 56.298 56.048 -0.624 0.000 1.303 92 H CB 0.691 29.650 29.762 -1.339 0.000 1.452 92 H HN 0.132 nan 8.280 nan 0.000 0.530 93 I N -0.361 120.103 120.570 -0.176 0.000 3.462 93 I HA 0.116 4.285 4.170 -0.001 0.000 0.290 93 I C 1.469 177.553 176.117 -0.055 0.000 1.236 93 I CA 0.819 62.090 61.300 -0.048 0.000 1.418 93 I CB -0.592 37.429 38.000 0.035 0.000 1.102 93 I HN 0.306 nan 8.210 nan 0.000 0.441 94 G N 1.833 110.580 108.800 -0.089 0.000 2.198 94 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.257 94 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.257 94 G C 0.027 174.898 174.900 -0.048 0.000 1.042 94 G CA 0.262 45.317 45.100 -0.074 0.000 0.791 94 G HN 0.186 nan 8.290 nan 0.000 0.502 95 V N 0.267 120.154 119.914 -0.045 0.000 2.525 95 V HA 0.519 4.638 4.120 -0.001 0.000 0.299 95 V C 0.588 176.645 176.094 -0.061 0.000 1.034 95 V CA -1.026 61.255 62.300 -0.032 0.000 0.863 95 V CB 1.801 33.622 31.823 -0.004 0.000 0.999 95 V HN 0.449 nan 8.190 nan 0.000 0.423 96 R N 4.829 125.290 120.500 -0.064 0.000 2.265 96 R HA 0.445 4.785 4.340 -0.001 0.000 0.314 96 R C -0.751 175.459 176.300 -0.149 0.000 1.053 96 R CA -0.634 55.407 56.100 -0.098 0.000 0.931 96 R CB 0.659 30.914 30.300 -0.076 0.000 1.024 96 R HN 0.532 nan 8.270 nan 0.000 0.457 97 I N 8.365 128.795 120.570 -0.233 0.000 2.322 97 I HA 0.159 4.329 4.170 -0.001 0.000 0.292 97 I C -1.386 174.455 176.117 -0.459 0.000 1.060 97 I CA -2.512 58.544 61.300 -0.407 0.000 1.309 97 I CB 1.197 38.890 38.000 -0.512 0.000 1.415 97 I HN 0.591 nan 8.210 nan 0.000 0.492 98 P HA 0.049 nan 4.420 nan 0.000 0.251 98 P C -0.073 177.086 177.300 -0.235 0.000 1.223 98 P CA 0.382 63.269 63.100 -0.355 0.000 0.796 98 P CB 0.138 31.559 31.700 -0.464 0.000 1.068 99 F N 0.207 120.024 119.950 -0.223 0.000 2.483 99 F HA 0.801 5.328 4.527 -0.001 0.000 0.329 99 F C -2.665 172.940 175.800 -0.326 0.000 1.064 99 F CA -3.910 53.993 58.000 -0.160 0.000 0.986 99 F CB -0.530 38.403 39.000 -0.113 0.000 1.218 99 F HN -0.338 nan 8.300 nan 0.000 0.484 100 P HA 0.280 nan 4.420 nan 0.000 0.272 100 P C -0.735 176.477 177.300 -0.146 0.000 1.223 100 P CA 0.031 62.756 63.100 -0.625 0.000 0.784 100 P CB 1.415 32.794 31.700 -0.534 0.000 0.923 101 I N 1.983 122.458 120.570 -0.158 0.000 2.436 101 I HA 0.371 4.540 4.170 -0.001 0.000 0.289 101 I C 0.575 176.676 176.117 -0.027 0.000 1.010 101 I CA -1.154 60.078 61.300 -0.114 0.000 1.098 101 I CB 1.700 39.483 38.000 -0.360 0.000 1.266 101 I HN 0.143 nan 8.210 nan 0.000 0.434 102 I N 4.849 125.419 120.570 -0.001 0.000 2.496 102 I HA 0.252 4.421 4.170 -0.001 0.000 0.285 102 I C 0.724 176.975 176.117 0.223 0.000 1.080 102 I CA 0.056 61.393 61.300 0.061 0.000 1.404 102 I CB 1.070 39.076 38.000 0.010 0.000 1.403 102 I HN 0.655 nan 8.210 nan 0.000 0.539 103 A N 4.632 127.548 122.820 0.160 0.000 2.252 103 A HA 0.348 4.667 4.320 -0.001 0.000 0.309 103 A C -0.276 177.308 177.584 -0.000 0.000 1.285 103 A CA -0.309 51.758 52.037 0.051 0.000 0.900 103 A CB 0.298 19.189 19.000 -0.183 0.000 1.157 103 A HN 0.717 nan 8.150 nan 0.000 0.536 104 D N 3.292 123.695 120.400 0.005 0.000 2.886 104 D HA 0.347 4.986 4.640 -0.001 0.000 0.355 104 D C -2.696 173.593 176.300 -0.018 0.000 1.274 104 D CA -1.676 52.321 54.000 -0.004 0.000 0.836 104 D CB 0.609 41.415 40.800 0.011 0.000 1.109 104 D HN 0.233 nan 8.370 nan 0.000 0.488 105 P HA 0.169 nan 4.420 nan 0.000 0.271 105 P C 0.158 177.443 177.300 -0.025 0.000 1.218 105 P CA 0.085 63.167 63.100 -0.030 0.000 0.780 105 P CB 1.056 32.740 31.700 -0.027 0.000 0.901 106 Q N 1.229 121.012 119.800 -0.029 0.000 2.511 106 Q HA -0.167 4.173 4.340 -0.001 0.000 0.151 106 Q C 1.108 177.094 176.000 -0.023 0.000 0.589 106 Q CA 1.797 57.585 55.803 -0.025 0.000 1.260 106 Q CB -2.652 26.076 28.738 -0.018 0.000 1.087 106 Q HN 0.951 nan 8.270 nan 0.000 1.060 107 G N -0.266 108.521 108.800 -0.020 0.000 2.198 107 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.260 107 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.260 107 G C 0.754 175.652 174.900 -0.003 0.000 1.025 107 G CA 1.472 46.566 45.100 -0.011 0.000 0.769 107 G HN 0.394 nan 8.290 nan 0.000 0.507 108 T N -0.316 114.234 114.554 -0.007 0.000 2.708 108 T HA -0.100 4.249 4.350 -0.001 0.000 0.266 108 T C 2.611 177.308 174.700 -0.006 0.000 1.037 108 T CA 1.783 63.878 62.100 -0.007 0.000 1.146 108 T CB -0.097 68.765 68.868 -0.009 0.000 0.865 108 T HN 0.304 nan 8.240 nan 0.000 0.435 109 V N 1.605 121.518 119.914 -0.001 0.000 2.379 109 V HA -0.102 4.018 4.120 -0.001 0.000 0.245 109 V C 2.876 178.974 176.094 0.006 0.000 1.044 109 V CA 1.461 63.761 62.300 -0.001 0.000 1.036 109 V CB -1.251 30.581 31.823 0.014 0.000 0.664 109 V HN 0.511 nan 8.190 nan 0.000 0.453 110 A N 0.014 122.851 122.820 0.027 0.000 1.903 110 A HA -0.321 3.998 4.320 -0.001 0.000 0.219 110 A C 2.393 180.017 177.584 0.067 0.000 1.191 110 A CA 2.431 54.505 52.037 0.061 0.000 0.638 110 A CB -0.600 18.433 19.000 0.055 0.000 0.823 110 A HN 0.484 nan 8.150 nan 0.000 0.451 111 R N -1.660 118.860 120.500 0.034 0.000 2.075 111 R HA -0.108 4.232 4.340 -0.001 0.000 0.232 111 R C 2.470 178.778 176.300 0.014 0.000 1.126 111 R CA 1.494 57.609 56.100 0.025 0.000 0.963 111 R CB -0.204 30.099 30.300 0.005 0.000 0.858 111 R HN 0.408 nan 8.270 nan 0.000 0.435 112 R N 0.689 121.181 120.500 -0.012 0.000 2.120 112 R HA -0.048 4.291 4.340 -0.001 0.000 0.234 112 R C 1.575 177.838 176.300 -0.062 0.000 1.123 112 R CA 1.378 57.448 56.100 -0.050 0.000 0.975 112 R CB -0.198 30.053 30.300 -0.081 0.000 0.866 112 R HN 0.229 nan 8.270 nan 0.000 0.446 113 L N -1.425 119.783 121.223 -0.025 0.000 2.607 113 L HA 0.313 4.653 4.340 -0.001 0.000 0.228 113 L C 0.814 177.884 176.870 0.332 0.000 1.123 113 L CA 0.315 55.170 54.840 0.025 0.000 0.890 113 L CB 0.227 42.197 42.059 -0.149 0.000 1.103 113 L HN 0.465 nan 8.230 nan 0.000 0.468 114 G N 0.888 109.817 108.800 0.216 0.000 2.225 114 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.264 114 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.264 114 G C 0.542 175.644 174.900 0.336 0.000 1.060 114 G CA 0.150 45.373 45.100 0.206 0.000 0.833 114 G HN 0.339 nan 8.290 nan 0.000 0.498 115 L N -0.988 120.440 121.223 0.341 0.000 2.567 115 L HA 0.351 4.690 4.340 -0.001 0.000 0.225 115 L C 1.296 178.375 176.870 0.347 0.000 1.119 115 L CA 0.118 55.200 54.840 0.404 0.000 0.871 115 L CB 0.153 42.410 42.059 0.331 0.000 1.036 115 L HN 0.248 nan 8.230 nan 0.000 0.459 116 L N 0.297 121.686 121.223 0.275 0.000 2.255 116 L HA 0.305 4.645 4.340 -0.001 0.000 0.289 116 L C 0.036 177.047 176.870 0.235 0.000 1.046 116 L CA -0.093 54.873 54.840 0.211 0.000 0.816 116 L CB 0.518 42.636 42.059 0.098 0.000 1.197 116 L HN 0.135 nan 8.230 nan 0.000 0.427 117 H N 1.183 120.272 119.070 0.032 0.000 2.858 117 H HA 0.356 4.911 4.556 -0.001 0.000 0.318 117 H C 0.479 175.813 175.328 0.011 0.000 1.419 117 H CA -0.601 55.450 56.048 0.004 0.000 1.373 117 H CB 2.057 31.822 29.762 0.004 0.000 1.915 117 H HN 0.620 nan 8.280 nan 0.000 0.704 118 A N 0.193 123.085 122.820 0.119 0.000 2.168 118 A HA -0.101 4.219 4.320 -0.001 0.000 0.215 118 A C 1.930 179.559 177.584 0.075 0.000 1.152 118 A CA 1.159 53.234 52.037 0.062 0.000 0.716 118 A CB -0.412 18.605 19.000 0.029 0.000 0.794 118 A HN 0.798 nan 8.150 nan 0.000 0.465 119 E N -0.194 120.069 120.200 0.106 0.000 2.110 119 E HA -0.084 4.266 4.350 -0.001 0.000 0.193 119 E C 0.479 177.128 176.600 0.083 0.000 0.988 119 E CA 1.093 57.544 56.400 0.085 0.000 0.804 119 E CB 0.035 29.787 29.700 0.086 0.000 0.745 119 E HN 0.465 nan 8.360 nan 0.000 0.458 120 S N -2.097 113.662 115.700 0.098 0.000 2.575 120 S HA 0.512 4.982 4.470 -0.001 0.000 0.278 120 S C 0.180 174.823 174.600 0.071 0.000 1.139 120 S CA -0.198 58.058 58.200 0.093 0.000 0.954 120 S CB 1.643 64.925 63.200 0.137 0.000 1.054 120 S HN 0.188 nan 8.310 nan 0.000 0.483 121 A N 3.166 126.010 122.820 0.040 0.000 2.070 121 A HA 0.030 4.349 4.320 -0.001 0.000 0.220 121 A C 1.908 179.478 177.584 -0.024 0.000 1.159 121 A CA 2.166 54.209 52.037 0.010 0.000 0.656 121 A CB -0.916 18.083 19.000 -0.002 0.000 0.800 121 A HN 1.173 nan 8.150 nan 0.000 0.453 122 T N -4.770 109.749 114.554 -0.058 0.000 2.978 122 T HA 0.265 4.615 4.350 -0.001 0.000 0.248 122 T C 0.431 174.925 174.700 -0.342 0.000 1.018 122 T CA 0.233 62.196 62.100 -0.228 0.000 1.026 122 T CB -0.144 68.505 68.868 -0.365 0.000 1.032 122 T HN 0.486 nan 8.240 nan 0.000 0.485 123 H N 1.913 120.994 119.070 0.019 0.000 2.600 123 H HA 0.534 5.090 4.556 -0.001 0.000 0.357 123 H C -0.070 175.279 175.328 0.035 0.000 1.106 123 H CA -0.656 55.398 56.048 0.010 0.000 1.193 123 H CB 1.703 31.466 29.762 0.002 0.000 1.594 123 H HN 0.238 nan 8.280 nan 0.000 0.526 124 T N 0.071 114.717 114.554 0.154 0.000 2.932 124 T HA 0.234 4.583 4.350 -0.001 0.000 0.312 124 T C 1.015 175.797 174.700 0.136 0.000 1.071 124 T CA -0.633 61.549 62.100 0.138 0.000 1.128 124 T CB 0.434 69.374 68.868 0.120 0.000 0.984 124 T HN 0.399 nan 8.240 nan 0.000 0.549 125 V N 1.171 121.151 119.914 0.111 0.000 3.799 125 V HA 0.400 4.520 4.120 -0.001 0.000 0.273 125 V C 0.678 176.868 176.094 0.160 0.000 0.973 125 V CA -1.052 61.300 62.300 0.087 0.000 0.979 125 V CB -0.206 31.572 31.823 -0.076 0.000 1.242 125 V HN 0.912 nan 8.190 nan 0.000 0.426 126 R N 0.968 121.580 120.500 0.188 0.000 2.755 126 R HA 0.502 4.841 4.340 -0.001 0.000 0.268 126 R C 0.265 176.694 176.300 0.215 0.000 1.295 126 R CA 0.163 56.409 56.100 0.243 0.000 1.379 126 R CB 0.482 30.934 30.300 0.254 0.000 1.170 126 R HN 0.979 nan 8.270 nan 0.000 0.584 127 G N 0.602 109.519 108.800 0.196 0.000 2.504 127 G HA2 0.475 4.434 3.960 -0.001 0.000 0.288 127 G HA3 0.475 4.434 3.960 -0.001 0.000 0.288 127 G C -0.663 174.263 174.900 0.044 0.000 1.182 127 G CA -0.306 44.791 45.100 -0.005 0.000 0.894 127 G HN 0.208 nan 8.290 nan 0.000 0.521 128 V N 0.540 120.329 119.914 -0.207 0.000 2.668 128 V HA 0.464 4.584 4.120 -0.001 0.000 0.304 128 V C -1.385 174.550 176.094 -0.264 0.000 1.071 128 V CA -0.619 61.660 62.300 -0.034 0.000 0.894 128 V CB 1.596 33.404 31.823 -0.025 0.000 1.008 128 V HN 0.594 nan 8.190 nan 0.000 0.425 129 F N 4.446 124.391 119.950 -0.009 0.000 2.477 129 F HA 0.641 5.167 4.527 -0.001 0.000 0.335 129 F C 0.083 175.834 175.800 -0.082 0.000 1.130 129 F CA -0.695 57.297 58.000 -0.013 0.000 0.948 129 F CB 1.714 40.780 39.000 0.110 0.000 1.154 129 F HN 0.236 nan 8.300 nan 0.000 0.439 130 I N 4.493 125.095 120.570 0.053 0.000 2.321 130 I HA 0.462 4.631 4.170 -0.001 0.000 0.291 130 I C -0.834 175.215 176.117 -0.114 0.000 0.998 130 I CA -0.764 60.539 61.300 0.005 0.000 1.227 130 I CB 1.235 39.296 38.000 0.103 0.000 1.368 130 I HN 0.206 nan 8.210 nan 0.000 0.466 131 V N 5.360 125.048 119.914 -0.376 0.000 2.588 131 V HA 0.264 4.383 4.120 -0.001 0.000 0.304 131 V C -0.392 175.279 176.094 -0.705 0.000 1.042 131 V CA -0.771 61.156 62.300 -0.622 0.000 0.877 131 V CB 2.034 33.107 31.823 -1.250 0.000 0.996 131 V HN 0.792 nan 8.190 nan 0.000 0.425 132 D N 3.963 123.798 120.400 -0.942 0.000 2.451 132 D HA 0.420 5.059 4.640 -0.001 0.000 0.259 132 D C 1.048 176.806 176.300 -0.904 0.000 1.201 132 D CA -0.117 52.829 54.000 -1.756 0.000 1.028 132 D CB 1.333 41.052 40.800 -1.801 0.000 1.095 132 D HN 0.509 nan 8.370 nan 0.000 0.539 133 A N -0.552 121.794 122.820 -0.791 0.000 2.209 133 A HA -0.055 4.264 4.320 -0.001 0.000 0.212 133 A C 1.779 179.298 177.584 -0.109 0.000 1.158 133 A CA 0.524 52.443 52.037 -0.196 0.000 0.742 133 A CB -0.554 18.473 19.000 0.046 0.000 0.790 133 A HN 0.496 nan 8.150 nan 0.000 0.472 134 R N -1.451 118.940 120.500 -0.180 0.000 2.334 134 R HA 0.231 4.570 4.340 -0.001 0.000 0.216 134 R C 1.120 177.384 176.300 -0.060 0.000 0.905 134 R CA 0.506 56.553 56.100 -0.087 0.000 1.064 134 R CB 0.161 30.411 30.300 -0.084 0.000 1.046 134 R HN 0.600 nan 8.270 nan 0.000 0.508 135 G N 0.969 109.716 108.800 -0.088 0.000 2.132 135 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.234 135 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.234 135 G C 0.001 174.894 174.900 -0.011 0.000 0.989 135 G CA -0.083 45.023 45.100 0.010 0.000 0.676 135 G HN 0.130 nan 8.290 nan 0.000 0.522 136 V N 1.764 121.602 119.914 -0.126 0.000 2.439 136 V HA 0.480 4.599 4.120 -0.001 0.000 0.282 136 V C 1.145 177.170 176.094 -0.115 0.000 1.039 136 V CA -0.811 61.436 62.300 -0.089 0.000 0.913 136 V CB 1.605 33.362 31.823 -0.109 0.000 0.983 136 V HN 0.317 nan 8.190 nan 0.000 0.460 137 I N 6.221 126.788 120.570 -0.004 0.000 2.598 137 I HA 0.166 4.336 4.170 -0.001 0.000 0.284 137 I C 1.230 177.340 176.117 -0.012 0.000 1.140 137 I CA 0.031 61.351 61.300 0.033 0.000 1.420 137 I CB 0.442 38.541 38.000 0.164 0.000 1.387 137 I HN 0.633 nan 8.210 nan 0.000 0.553 138 R N 3.348 123.830 120.500 -0.030 0.000 2.250 138 R HA 0.295 4.635 4.340 -0.001 0.000 0.194 138 R C -0.053 176.261 176.300 0.024 0.000 0.927 138 R CA 0.363 56.458 56.100 -0.007 0.000 1.052 138 R CB 0.514 30.820 30.300 0.010 0.000 1.055 138 R HN 0.557 nan 8.270 nan 0.000 0.537 139 T N 0.737 115.301 114.554 0.017 0.000 2.957 139 T HA 0.543 4.893 4.350 -0.001 0.000 0.336 139 T C -1.074 173.576 174.700 -0.083 0.000 1.462 139 T CA -0.517 61.579 62.100 -0.007 0.000 1.073 139 T CB 2.452 71.331 68.868 0.019 0.000 1.319 139 T HN -0.119 nan 8.240 nan 0.000 0.485 140 M N 3.041 122.553 119.600 -0.146 0.000 2.324 140 M HA 0.551 5.030 4.480 -0.001 0.000 0.288 140 M C -1.615 174.486 176.300 -0.332 0.000 1.097 140 M CA -0.604 54.460 55.300 -0.394 0.000 0.928 140 M CB 2.108 34.442 32.600 -0.444 0.000 1.648 140 M HN 0.306 nan 8.290 nan 0.000 0.460 141 L N 2.621 123.579 121.223 -0.443 0.000 2.362 141 L HA 0.625 4.965 4.340 -0.001 0.000 0.271 141 L C -1.586 175.060 176.870 -0.375 0.000 1.002 141 L CA -0.842 53.880 54.840 -0.198 0.000 0.818 141 L CB 1.799 43.892 42.059 0.056 0.000 1.298 141 L HN 0.609 nan 8.230 nan 0.000 0.420 142 Y N 1.220 121.562 120.300 0.069 0.000 2.402 142 Y HA 0.434 4.984 4.550 -0.001 0.000 0.325 142 Y C -0.653 175.292 175.900 0.074 0.000 1.009 142 Y CA -0.589 57.541 58.100 0.050 0.000 1.278 142 Y CB 1.037 39.483 38.460 -0.024 0.000 1.105 142 Y HN 0.306 nan 8.280 nan 0.000 0.476 143 Y N 4.758 125.105 120.300 0.079 0.000 2.354 143 Y HA 0.445 4.994 4.550 -0.001 0.000 0.322 143 Y C -1.959 173.975 175.900 0.056 0.000 1.253 143 Y CA -2.371 55.768 58.100 0.065 0.000 1.272 143 Y CB 0.855 39.353 38.460 0.062 0.000 1.255 143 Y HN 0.330 nan 8.280 nan 0.000 0.500 144 P HA 0.129 nan 4.420 nan 0.000 0.301 144 P C 0.194 177.574 177.300 0.134 0.000 1.309 144 P CA -0.392 62.774 63.100 0.110 0.000 0.782 144 P CB 0.992 32.733 31.700 0.069 0.000 1.282 145 M N 0.071 119.732 119.600 0.101 0.000 2.159 145 M HA -0.121 4.359 4.480 -0.001 0.000 0.263 145 M C 1.613 177.972 176.300 0.099 0.000 1.063 145 M CA 1.826 57.184 55.300 0.098 0.000 1.110 145 M CB -1.681 30.960 32.600 0.070 0.000 1.374 145 M HN 0.478 nan 8.290 nan 0.000 0.411 146 E N 0.019 120.273 120.200 0.089 0.000 2.489 146 E HA 0.063 4.413 4.350 -0.001 0.000 0.193 146 E C 0.261 176.919 176.600 0.096 0.000 1.057 146 E CA 0.165 56.612 56.400 0.079 0.000 0.866 146 E CB 0.150 29.886 29.700 0.059 0.000 0.916 146 E HN 0.373 nan 8.360 nan 0.000 0.500 147 L N 1.051 122.355 121.223 0.135 0.000 2.482 147 L HA 0.509 4.849 4.340 -0.001 0.000 0.269 147 L C -0.281 176.712 176.870 0.205 0.000 0.967 147 L CA -0.492 54.446 54.840 0.163 0.000 0.851 147 L CB 1.793 43.957 42.059 0.175 0.000 1.242 147 L HN 0.061 nan 8.230 nan 0.000 0.404 148 G N 3.930 112.812 108.800 0.137 0.000 2.527 148 G HA2 0.356 4.315 3.960 -0.001 0.000 0.248 148 G HA3 0.356 4.315 3.960 -0.001 0.000 0.248 148 G C -0.037 174.844 174.900 -0.030 0.000 1.231 148 G CA -0.427 44.715 45.100 0.069 0.000 0.838 148 G HN 0.720 nan 8.290 nan 0.000 0.570 149 R N -0.758 119.584 120.500 -0.263 0.000 2.726 149 R HA 0.312 4.652 4.340 -0.001 0.000 0.272 149 R C -0.349 175.748 176.300 -0.338 0.000 1.097 149 R CA -0.634 55.097 56.100 -0.616 0.000 1.198 149 R CB 0.555 30.415 30.300 -0.733 0.000 1.114 149 R HN 0.334 nan 8.270 nan 0.000 0.550 150 L N 2.040 123.080 121.223 -0.305 0.000 2.297 150 L HA 0.162 4.501 4.340 -0.001 0.000 0.277 150 L C 0.369 177.074 176.870 -0.276 0.000 1.040 150 L CA 0.029 54.755 54.840 -0.190 0.000 0.867 150 L CB 1.505 43.529 42.059 -0.058 0.000 1.244 150 L HN 0.513 nan 8.230 nan 0.000 0.433 151 V N 3.135 122.822 119.914 -0.379 0.000 2.626 151 V HA -0.163 3.957 4.120 -0.001 0.000 0.252 151 V C 1.610 177.491 176.094 -0.355 0.000 1.067 151 V CA 1.628 63.617 62.300 -0.517 0.000 1.081 151 V CB -0.657 30.676 31.823 -0.817 0.000 0.686 151 V HN 0.746 nan 8.190 nan 0.000 0.468 152 D N 0.062 120.302 120.400 -0.267 0.000 2.218 152 D HA -0.177 4.463 4.640 -0.001 0.000 0.204 152 D C 2.167 178.355 176.300 -0.187 0.000 0.976 152 D CA 1.253 55.111 54.000 -0.236 0.000 0.853 152 D CB 0.033 40.766 40.800 -0.111 0.000 0.939 152 D HN 0.490 nan 8.370 nan 0.000 0.481 153 E N 1.207 121.332 120.200 -0.125 0.000 2.153 153 E HA -0.121 4.228 4.350 -0.001 0.000 0.194 153 E C 2.071 178.621 176.600 -0.082 0.000 0.988 153 E CA 0.668 57.031 56.400 -0.063 0.000 0.811 153 E CB -0.341 29.350 29.700 -0.015 0.000 0.746 153 E HN 0.331 nan 8.360 nan 0.000 0.466 154 I N -0.122 120.375 120.570 -0.122 0.000 2.353 154 I HA -0.214 3.956 4.170 -0.001 0.000 0.248 154 I C 2.251 178.298 176.117 -0.118 0.000 1.119 154 I CA 0.672 61.944 61.300 -0.047 0.000 1.417 154 I CB -0.198 37.829 38.000 0.044 0.000 1.078 154 I HN 0.128 nan 8.210 nan 0.000 0.421 155 L N 0.324 121.310 121.223 -0.395 0.000 2.141 155 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 155 L C 2.786 179.355 176.870 -0.502 0.000 1.094 155 L CA 1.158 55.513 54.840 -0.809 0.000 0.763 155 L CB -0.458 40.654 42.059 -1.578 0.000 0.908 155 L HN 0.217 nan 8.230 nan 0.000 0.437 156 R N 0.598 120.969 120.500 -0.215 0.000 2.073 156 R HA -0.129 4.210 4.340 -0.001 0.000 0.229 156 R C 2.293 178.639 176.300 0.076 0.000 1.120 156 R CA 1.245 57.410 56.100 0.107 0.000 0.967 156 R CB -0.170 30.222 30.300 0.153 0.000 0.862 156 R HN 0.288 nan 8.270 nan 0.000 0.436 157 I N 1.032 121.612 120.570 0.016 0.000 2.127 157 I HA -0.307 3.862 4.170 -0.001 0.000 0.241 157 I C 2.481 178.597 176.117 -0.002 0.000 1.075 157 I CA 1.706 63.023 61.300 0.028 0.000 1.334 157 I CB -0.476 37.546 38.000 0.036 0.000 1.040 157 I HN 0.133 nan 8.210 nan 0.000 0.405 158 V N -0.403 119.480 119.914 -0.053 0.000 2.295 158 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 158 V C 2.545 178.470 176.094 -0.281 0.000 1.049 158 V CA 2.137 64.326 62.300 -0.186 0.000 1.024 158 V CB -0.985 30.724 31.823 -0.190 0.000 0.648 158 V HN 0.296 nan 8.190 nan 0.000 0.447 159 K N 1.926 122.245 120.400 -0.135 0.000 2.032 159 K HA -0.040 4.280 4.320 -0.001 0.000 0.209 159 K C 2.132 178.702 176.600 -0.050 0.000 1.048 159 K CA 2.144 58.407 56.287 -0.039 0.000 0.927 159 K CB -1.094 31.537 32.500 0.218 0.000 0.712 159 K HN 0.567 nan 8.250 nan 0.000 0.441 160 A N 0.278 123.089 122.820 -0.014 0.000 1.898 160 A HA -0.084 4.235 4.320 -0.001 0.000 0.216 160 A C 2.003 179.487 177.584 -0.166 0.000 1.181 160 A CA 1.350 53.295 52.037 -0.153 0.000 0.620 160 A CB -0.603 18.364 19.000 -0.056 0.000 0.819 160 A HN 0.282 nan 8.150 nan 0.000 0.442 161 L N -0.004 121.174 121.223 -0.074 0.000 2.017 161 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 161 L C 2.343 179.224 176.870 0.018 0.000 1.073 161 L CA 2.008 56.865 54.840 0.028 0.000 0.745 161 L CB -1.016 41.164 42.059 0.201 0.000 0.894 161 L HN 0.382 nan 8.230 nan 0.000 0.432 162 K N -0.794 119.516 120.400 -0.149 0.000 2.032 162 K HA -0.166 4.154 4.320 -0.001 0.000 0.209 162 K C 2.106 178.665 176.600 -0.069 0.000 1.048 162 K CA 1.203 57.406 56.287 -0.140 0.000 0.927 162 K CB -0.294 32.011 32.500 -0.325 0.000 0.712 162 K HN 0.233 nan 8.250 nan 0.000 0.441 163 L N -0.092 121.063 121.223 -0.114 0.000 2.046 163 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 163 L C 2.573 179.373 176.870 -0.117 0.000 1.077 163 L CA 1.438 56.206 54.840 -0.120 0.000 0.747 163 L CB -0.838 41.101 42.059 -0.201 0.000 0.896 163 L HN 0.373 nan 8.230 nan 0.000 0.432 164 G N -0.394 108.319 108.800 -0.145 0.000 2.421 164 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.216 164 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.216 164 G C 1.108 175.989 174.900 -0.032 0.000 1.171 164 G CA 0.848 45.882 45.100 -0.110 0.000 0.775 164 G HN 0.280 nan 8.290 nan 0.000 0.543 165 D N 0.785 121.196 120.400 0.017 0.000 2.116 165 D HA -0.169 4.471 4.640 -0.001 0.000 0.193 165 D C 2.984 179.309 176.300 0.042 0.000 0.998 165 D CA 1.922 55.957 54.000 0.059 0.000 0.836 165 D CB -0.436 40.449 40.800 0.142 0.000 0.951 165 D HN 0.472 nan 8.370 nan 0.000 0.449 166 S N -0.381 115.338 115.700 0.031 0.000 2.414 166 S HA -0.001 4.468 4.470 -0.001 0.000 0.227 166 S C 1.976 176.587 174.600 0.019 0.000 1.022 166 S CA 0.310 58.527 58.200 0.030 0.000 0.958 166 S CB -0.348 62.868 63.200 0.026 0.000 0.797 166 S HN 0.230 nan 8.310 nan 0.000 0.493 167 L N 0.529 121.754 121.223 0.003 0.000 2.592 167 L HA 0.294 4.633 4.340 -0.001 0.000 0.227 167 L C 0.103 176.978 176.870 0.009 0.000 1.127 167 L CA -0.178 54.666 54.840 0.007 0.000 0.884 167 L CB -0.314 41.742 42.059 -0.005 0.000 1.065 167 L HN 0.115 nan 8.230 nan 0.000 0.457 168 K N 1.556 121.959 120.400 0.005 0.000 3.257 168 K HA -0.149 4.170 4.320 -0.001 0.000 0.270 168 K C -0.498 176.095 176.600 -0.011 0.000 0.984 168 K CA 0.696 56.986 56.287 0.006 0.000 0.739 168 K CB -1.345 31.169 32.500 0.022 0.000 1.351 168 K HN 0.311 nan 8.250 nan 0.000 0.463 169 R N -0.833 119.645 120.500 -0.036 0.000 2.771 169 R HA 0.670 5.009 4.340 -0.001 0.000 0.274 169 R C -0.250 175.998 176.300 -0.086 0.000 0.987 169 R CA -0.452 55.613 56.100 -0.058 0.000 0.908 169 R CB 2.083 32.343 30.300 -0.067 0.000 1.213 169 R HN 0.241 nan 8.270 nan 0.000 0.468 170 A N 1.201 123.968 122.820 -0.088 0.000 2.282 170 A HA 0.648 4.967 4.320 -0.001 0.000 0.319 170 A C -0.505 176.988 177.584 -0.153 0.000 1.121 170 A CA -0.557 51.417 52.037 -0.105 0.000 0.836 170 A CB 1.112 20.061 19.000 -0.085 0.000 1.146 170 A HN 0.316 nan 8.150 nan 0.000 0.494 171 V N 3.440 123.252 119.914 -0.171 0.000 2.384 171 V HA 0.393 4.512 4.120 -0.001 0.000 0.287 171 V C -1.917 174.113 176.094 -0.106 0.000 1.020 171 V CA -1.149 61.005 62.300 -0.243 0.000 0.850 171 V CB 1.109 32.749 31.823 -0.304 0.000 0.987 171 V HN 0.922 nan 8.190 nan 0.000 0.436 172 P HA 0.305 nan 4.420 nan 0.000 0.274 172 P C -0.238 177.107 177.300 0.075 0.000 1.256 172 P CA -0.294 62.818 63.100 0.020 0.000 0.795 172 P CB 0.784 32.518 31.700 0.056 0.000 1.038 173 A N 1.262 124.109 122.820 0.045 0.000 2.561 173 A HA 0.040 4.359 4.320 -0.001 0.000 0.234 173 A C 0.785 178.419 177.584 0.084 0.000 1.055 173 A CA 0.486 52.555 52.037 0.054 0.000 0.756 173 A CB -0.910 18.107 19.000 0.028 0.000 0.986 173 A HN 0.750 nan 8.150 nan 0.000 0.505 174 D N -0.796 119.656 120.400 0.087 0.000 3.039 174 D HA -0.197 4.443 4.640 -0.001 0.000 0.222 174 D C -0.188 176.172 176.300 0.100 0.000 1.179 174 D CA 1.553 55.597 54.000 0.073 0.000 0.880 174 D CB -1.847 38.969 40.800 0.025 0.000 1.115 174 D HN 0.783 nan 8.370 nan 0.000 0.416 175 W N 2.701 123.986 121.300 -0.024 0.000 2.231 175 W HA 0.156 4.815 4.660 -0.001 0.000 0.341 175 W C -1.470 175.037 176.519 -0.020 0.000 1.298 175 W CA -0.764 56.566 57.345 -0.025 0.000 1.266 175 W CB 0.547 29.996 29.460 -0.020 0.000 1.172 175 W HN -0.109 nan 8.180 nan 0.000 0.568 176 P HA 0.056 nan 4.420 nan 0.000 0.258 176 P C -0.479 176.452 177.300 -0.615 0.000 1.416 176 P CA 0.438 62.634 63.100 -1.506 0.000 0.927 176 P CB 0.303 30.958 31.700 -1.742 0.000 1.444 177 N N 0.825 119.334 118.700 -0.317 0.000 2.538 177 N HA 0.050 4.790 4.740 -0.001 0.000 0.291 177 N C 0.069 175.519 175.510 -0.099 0.000 1.323 177 N CA -0.150 52.790 53.050 -0.184 0.000 0.934 177 N CB -0.201 38.199 38.487 -0.145 0.000 1.255 177 N HN 0.233 nan 8.380 nan 0.000 0.509 178 N N 1.188 119.847 118.700 -0.070 0.000 2.492 178 N HA -0.026 4.714 4.740 -0.001 0.000 0.262 178 N C 0.536 176.008 175.510 -0.063 0.000 1.202 178 N CA 0.372 53.405 53.050 -0.029 0.000 0.926 178 N CB 1.090 39.584 38.487 0.011 0.000 1.078 178 N HN 0.213 nan 8.380 nan 0.000 0.454 179 E N 2.964 123.135 120.200 -0.048 0.000 2.347 179 E HA -0.071 4.279 4.350 -0.001 0.000 0.196 179 E C 1.229 177.783 176.600 -0.078 0.000 1.008 179 E CA 0.791 57.158 56.400 -0.055 0.000 0.852 179 E CB 0.335 30.015 29.700 -0.034 0.000 0.783 179 E HN 0.675 nan 8.360 nan 0.000 0.505 180 I N 0.456 120.965 120.570 -0.102 0.000 2.556 180 I HA -0.019 4.150 4.170 -0.001 0.000 0.251 180 I C 2.161 178.090 176.117 -0.313 0.000 1.105 180 I CA 0.710 61.911 61.300 -0.164 0.000 1.436 180 I CB 0.166 38.086 38.000 -0.134 0.000 1.139 180 I HN 0.102 nan 8.210 nan 0.000 0.438 181 I N -2.234 118.095 120.570 -0.402 0.000 4.147 181 I HA 0.537 4.706 4.170 -0.001 0.000 0.329 181 I C 1.132 177.019 176.117 -0.382 0.000 1.424 181 I CA 0.075 60.917 61.300 -0.764 0.000 1.127 181 I CB 0.261 37.346 38.000 -1.525 0.000 1.128 181 I HN 0.253 nan 8.210 nan 0.000 0.417 182 G N 3.838 112.529 108.800 -0.181 0.000 2.602 182 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.310 182 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.310 182 G C 0.632 175.486 174.900 -0.077 0.000 1.183 182 G CA 0.787 45.827 45.100 -0.101 0.000 0.979 182 G HN 0.734 nan 8.290 nan 0.000 0.545 183 E N 1.749 121.929 120.200 -0.034 0.000 2.479 183 E HA 0.389 4.739 4.350 -0.001 0.000 0.193 183 E C 1.330 178.195 176.600 0.443 0.000 1.049 183 E CA 0.253 56.668 56.400 0.025 0.000 0.870 183 E CB -0.025 29.643 29.700 -0.053 0.000 0.944 183 E HN 0.881 nan 8.360 nan 0.000 0.492 184 G N 1.459 110.458 108.800 0.332 0.000 2.614 184 G HA2 0.342 4.301 3.960 -0.001 0.000 0.239 184 G HA3 0.342 4.301 3.960 -0.001 0.000 0.239 184 G C -0.450 174.678 174.900 0.379 0.000 1.240 184 G CA -0.304 45.078 45.100 0.472 0.000 0.842 184 G HN 0.113 nan 8.290 nan 0.000 0.584 185 L N 0.090 121.511 121.223 0.330 0.000 2.354 185 L HA 0.492 4.831 4.340 -0.001 0.000 0.264 185 L C -0.141 176.830 176.870 0.169 0.000 1.008 185 L CA -0.893 54.021 54.840 0.123 0.000 0.819 185 L CB 2.334 44.384 42.059 -0.016 0.000 1.339 185 L HN 0.337 nan 8.230 nan 0.000 0.420 186 I N 1.723 122.329 120.570 0.059 0.000 2.365 186 I HA 0.227 4.397 4.170 -0.001 0.000 0.291 186 I C -0.184 175.913 176.117 -0.032 0.000 1.004 186 I CA -0.811 60.522 61.300 0.054 0.000 1.311 186 I CB 1.767 39.739 38.000 -0.047 0.000 1.401 186 I HN 0.190 nan 8.210 nan 0.000 0.491 187 V N 7.864 127.723 119.914 -0.091 0.000 2.508 187 V HA 0.125 4.245 4.120 -0.001 0.000 0.281 187 V C -2.039 174.005 176.094 -0.084 0.000 1.041 187 V CA -1.454 60.741 62.300 -0.175 0.000 1.016 187 V CB 0.130 31.673 31.823 -0.466 0.000 0.984 187 V HN 0.605 nan 8.190 nan 0.000 0.478 188 P HA 0.143 nan 4.420 nan 0.000 0.265 188 P C -2.345 174.976 177.300 0.034 0.000 1.193 188 P CA -0.702 62.392 63.100 -0.009 0.000 0.765 188 P CB -0.208 31.493 31.700 0.003 0.000 0.823 189 P HA 0.207 nan 4.420 nan 0.000 0.272 189 P C -2.523 174.901 177.300 0.206 0.000 1.230 189 P CA -1.435 61.755 63.100 0.151 0.000 0.788 189 P CB -0.741 31.061 31.700 0.169 0.000 0.949 190 P HA 0.075 nan 4.420 nan 0.000 0.269 190 P C 0.676 178.135 177.300 0.265 0.000 1.209 190 P CA 0.267 63.531 63.100 0.273 0.000 0.776 190 P CB 0.044 31.942 31.700 0.330 0.000 0.876 191 T N -3.418 111.227 114.554 0.151 0.000 3.084 191 T HA 0.215 4.564 4.350 -0.001 0.000 0.270 191 T C 0.427 175.160 174.700 0.056 0.000 1.008 191 T CA -0.122 62.049 62.100 0.118 0.000 0.900 191 T CB -0.534 68.383 68.868 0.082 0.000 1.084 191 T HN 0.529 nan 8.240 nan 0.000 0.538 192 T N -2.018 112.550 114.554 0.022 0.000 2.916 192 T HA 0.517 4.867 4.350 -0.001 0.000 0.292 192 T C 0.617 175.246 174.700 -0.119 0.000 1.064 192 T CA -0.758 61.321 62.100 -0.035 0.000 1.011 192 T CB 2.483 71.340 68.868 -0.018 0.000 1.152 192 T HN -0.049 nan 8.240 nan 0.000 0.510 193 E N 0.136 120.249 120.200 -0.146 0.000 2.077 193 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 193 E C 1.141 177.644 176.600 -0.163 0.000 0.989 193 E CA 1.336 57.606 56.400 -0.216 0.000 0.800 193 E CB 0.023 29.628 29.700 -0.159 0.000 0.746 193 E HN 0.633 nan 8.360 nan 0.000 0.452 194 D N 0.162 120.507 120.400 -0.091 0.000 2.144 194 D HA -0.169 4.471 4.640 -0.001 0.000 0.200 194 D C 1.858 178.136 176.300 -0.037 0.000 0.978 194 D CA 0.825 54.791 54.000 -0.056 0.000 0.833 194 D CB -0.213 40.568 40.800 -0.032 0.000 0.961 194 D HN 0.211 nan 8.370 nan 0.000 0.470 195 Q N 0.309 120.094 119.800 -0.024 0.000 2.079 195 Q HA -0.107 4.232 4.340 -0.001 0.000 0.200 195 Q C 2.026 178.046 176.000 0.033 0.000 0.974 195 Q CA 1.372 57.186 55.803 0.019 0.000 0.840 195 Q CB 0.006 28.770 28.738 0.042 0.000 0.898 195 Q HN 0.179 nan 8.270 nan 0.000 0.430 196 A N 1.151 123.946 122.820 -0.040 0.000 1.877 196 A HA -0.227 4.093 4.320 -0.001 0.000 0.216 196 A C 2.105 179.675 177.584 -0.022 0.000 1.186 196 A CA 1.608 53.616 52.037 -0.048 0.000 0.620 196 A CB -0.638 18.014 19.000 -0.581 0.000 0.822 196 A HN 0.404 nan 8.150 nan 0.000 0.443 197 R N -0.517 119.929 120.500 -0.090 0.000 2.073 197 R HA -0.103 4.237 4.340 -0.001 0.000 0.234 197 R C 2.337 178.645 176.300 0.014 0.000 1.134 197 R CA 1.492 57.568 56.100 -0.042 0.000 0.952 197 R CB -0.421 29.844 30.300 -0.059 0.000 0.850 197 R HN 0.448 nan 8.270 nan 0.000 0.433 198 A N 0.820 123.651 122.820 0.017 0.000 1.933 198 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 198 A C 2.160 179.780 177.584 0.061 0.000 1.175 198 A CA 1.586 53.642 52.037 0.032 0.000 0.628 198 A CB -0.560 18.457 19.000 0.028 0.000 0.814 198 A HN 0.406 nan 8.150 nan 0.000 0.444 199 R N -1.185 119.377 120.500 0.104 0.000 2.096 199 R HA -0.138 4.201 4.340 -0.001 0.000 0.235 199 R C 1.988 178.373 176.300 0.142 0.000 1.127 199 R CA 1.793 57.989 56.100 0.159 0.000 0.968 199 R CB -0.268 30.175 30.300 0.237 0.000 0.861 199 R HN 0.407 nan 8.270 nan 0.000 0.440 200 M N 0.423 120.102 119.600 0.132 0.000 2.067 200 M HA -0.137 4.342 4.480 -0.001 0.000 0.260 200 M C 1.926 178.259 176.300 0.055 0.000 1.069 200 M CA 1.763 57.125 55.300 0.103 0.000 1.117 200 M CB -1.052 31.613 32.600 0.108 0.000 1.334 200 M HN 0.157 nan 8.290 nan 0.000 0.407 201 E N 0.648 120.871 120.200 0.039 0.000 2.051 201 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 201 E C 2.067 178.668 176.600 0.000 0.000 0.991 201 E CA 1.931 58.341 56.400 0.016 0.000 0.799 201 E CB -0.142 29.564 29.700 0.010 0.000 0.748 201 E HN 0.599 nan 8.360 nan 0.000 0.449 202 S N -0.060 115.639 115.700 -0.002 0.000 2.389 202 S HA -0.248 4.222 4.470 -0.001 0.000 0.231 202 S C 1.934 176.496 174.600 -0.064 0.000 1.052 202 S CA 1.524 59.702 58.200 -0.036 0.000 1.053 202 S CB -1.047 62.126 63.200 -0.045 0.000 0.886 202 S HN 0.526 nan 8.310 nan 0.000 0.456 203 G N 0.783 109.554 108.800 -0.047 0.000 2.168 203 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.257 203 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.257 203 G C 0.570 175.389 174.900 -0.135 0.000 0.997 203 G CA 0.837 45.898 45.100 -0.064 0.000 0.708 203 G HN 0.704 nan 8.290 nan 0.000 0.520 204 Q N -1.440 118.214 119.800 -0.244 0.000 2.167 204 Q HA 0.060 4.400 4.340 -0.001 0.000 0.202 204 Q C 0.457 176.141 176.000 -0.526 0.000 0.970 204 Q CA 0.978 56.486 55.803 -0.492 0.000 0.855 204 Q CB 0.045 28.259 28.738 -0.874 0.000 0.911 204 Q HN 0.725 nan 8.270 nan 0.000 0.438 205 Y N -0.866 119.380 120.300 -0.090 0.000 2.570 205 Y HA 0.427 4.977 4.550 -0.001 0.000 0.345 205 Y C -0.290 175.466 175.900 -0.241 0.000 1.014 205 Y CA -1.480 56.526 58.100 -0.157 0.000 1.063 205 Y CB 1.195 39.598 38.460 -0.095 0.000 1.272 205 Y HN -0.210 nan 8.280 nan 0.000 0.477 206 R N 0.635 120.970 120.500 -0.276 0.000 2.590 206 R HA 0.322 4.661 4.340 -0.001 0.000 0.274 206 R C -1.134 175.017 176.300 -0.249 0.000 1.061 206 R CA 0.143 55.970 56.100 -0.454 0.000 1.081 206 R CB 0.433 30.077 30.300 -1.092 0.000 0.984 206 R HN 0.609 nan 8.270 nan 0.000 0.448 207 C N 4.812 124.052 119.300 -0.100 0.000 2.516 207 C HA 0.343 4.803 4.460 -0.001 0.000 0.338 207 C C 0.861 175.790 174.990 -0.101 0.000 1.132 207 C CA -0.640 58.353 59.018 -0.041 0.000 1.310 207 C CB 0.238 27.972 27.740 -0.010 0.000 1.898 207 C HN 0.979 nan 8.230 nan 0.000 0.452 208 L N 2.540 123.624 121.223 -0.232 0.000 2.357 208 L HA 0.367 4.707 4.340 -0.001 0.000 0.211 208 L C 0.568 177.231 176.870 -0.346 0.000 1.075 208 L CA 0.903 55.535 54.840 -0.346 0.000 0.830 208 L CB 0.039 41.713 42.059 -0.642 0.000 0.996 208 L HN 0.690 nan 8.230 nan 0.000 0.467 209 D N -2.501 117.630 120.400 -0.448 0.000 2.692 209 D HA 0.031 4.670 4.640 -0.001 0.000 0.290 209 D C 0.142 176.201 176.300 -0.401 0.000 1.281 209 D CA -0.565 53.149 54.000 -0.476 0.000 0.804 209 D CB 0.521 40.806 40.800 -0.858 0.000 1.331 209 D HN 0.033 nan 8.370 nan 0.000 0.432 210 W N 1.130 122.375 121.300 -0.092 0.000 2.350 210 W HA -0.082 4.578 4.660 -0.001 0.000 0.289 210 W C 1.256 177.830 176.519 0.092 0.000 1.215 210 W CA 0.799 58.170 57.345 0.043 0.000 1.236 210 W CB -0.987 28.549 29.460 0.127 0.000 1.130 210 W HN 0.531 nan 8.180 nan 0.000 0.541 211 W N -1.505 119.430 121.300 -0.607 0.000 3.290 211 W HA 0.313 4.973 4.660 -0.001 0.000 0.287 211 W C -0.204 176.229 176.519 -0.143 0.000 1.288 211 W CA -0.692 56.360 57.345 -0.488 0.000 1.725 211 W CB -1.582 27.273 29.460 -1.008 0.000 1.103 211 W HN -0.130 nan 8.180 nan 0.000 0.670 212 F N 2.273 121.821 119.950 -0.670 0.000 2.660 212 F HA 0.432 4.959 4.527 -0.001 0.000 0.352 212 F C -0.778 174.895 175.800 -0.212 0.000 1.257 212 F CA -0.480 57.215 58.000 -0.510 0.000 1.200 212 F CB 0.142 38.550 39.000 -0.987 0.000 1.473 212 F HN -0.338 nan 8.300 nan 0.000 0.561 213 C N 4.032 123.493 119.300 0.269 0.000 2.435 213 C HA 0.634 5.093 4.460 -0.001 0.000 0.333 213 C C -0.714 174.442 174.990 0.278 0.000 1.202 213 C CA -0.472 58.658 59.018 0.186 0.000 1.830 213 C CB 1.040 28.759 27.740 -0.036 0.000 2.326 213 C HN 0.869 nan 8.230 nan 0.000 0.507 214 W N 1.964 123.259 121.300 -0.008 0.000 3.025 214 W HA 0.678 5.337 4.660 -0.001 0.000 0.343 214 W C -1.645 174.910 176.519 0.059 0.000 1.246 214 W CA -0.821 56.528 57.345 0.007 0.000 1.178 214 W CB 0.764 30.291 29.460 0.111 0.000 1.463 214 W HN 0.716 nan 8.180 nan 0.000 0.578 215 D N -0.646 119.871 120.400 0.195 0.000 2.895 215 D HA 0.461 5.100 4.640 -0.001 0.000 0.320 215 D C -0.580 175.870 176.300 0.251 0.000 1.249 215 D CA -0.449 53.579 54.000 0.047 0.000 0.997 215 D CB 1.121 41.987 40.800 0.110 0.000 1.430 215 D HN 0.262 nan 8.370 nan 0.000 0.558 216 T N -2.378 112.273 114.554 0.162 0.000 3.514 216 T HA 0.410 4.760 4.350 -0.001 0.000 0.259 216 T C -1.904 172.886 174.700 0.150 0.000 1.466 216 T CA -0.883 61.343 62.100 0.209 0.000 1.562 216 T CB 0.624 69.606 68.868 0.190 0.000 0.924 216 T HN 0.272 nan 8.240 nan 0.000 0.678 217 P HA 0.286 nan 4.420 nan 0.000 0.240 217 P C 0.552 177.912 177.300 0.099 0.000 1.190 217 P CA -0.061 63.099 63.100 0.100 0.000 0.781 217 P CB 0.019 31.770 31.700 0.084 0.000 0.931 218 A N 1.201 124.106 122.820 0.141 0.000 2.409 218 A HA 0.409 4.729 4.320 -0.001 0.000 0.262 218 A C 0.840 178.499 177.584 0.125 0.000 1.113 218 A CA -0.176 51.955 52.037 0.156 0.000 0.790 218 A CB -0.074 19.109 19.000 0.306 0.000 1.046 218 A HN 0.316 nan 8.150 nan 0.000 0.496 219 S N 2.255 118.009 115.700 0.089 0.000 2.584 219 S HA 0.122 4.592 4.470 -0.001 0.000 0.270 219 S C 1.250 175.879 174.600 0.049 0.000 1.346 219 S CA 0.179 58.413 58.200 0.057 0.000 1.018 219 S CB 0.641 63.863 63.200 0.037 0.000 0.899 219 S HN 0.835 nan 8.310 nan 0.000 0.542 220 R N 0.715 121.229 120.500 0.023 0.000 2.081 220 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 220 R C 1.004 177.290 176.300 -0.023 0.000 1.131 220 R CA 2.018 58.117 56.100 -0.003 0.000 0.960 220 R CB -0.681 29.613 30.300 -0.011 0.000 0.856 220 R HN 0.782 nan 8.270 nan 0.000 0.436 221 D N 0.709 121.098 120.400 -0.018 0.000 2.123 221 D HA -0.163 4.477 4.640 -0.001 0.000 0.196 221 D C 1.444 177.719 176.300 -0.041 0.000 0.992 221 D CA 1.298 55.277 54.000 -0.034 0.000 0.833 221 D CB -0.346 40.441 40.800 -0.023 0.000 0.954 221 D HN 0.279 nan 8.370 nan 0.000 0.455 222 D N -0.180 120.222 120.400 0.003 0.000 2.117 222 D HA -0.074 4.566 4.640 -0.001 0.000 0.198 222 D C 2.310 178.632 176.300 0.037 0.000 0.982 222 D CA 0.344 54.369 54.000 0.041 0.000 0.828 222 D CB -0.180 40.682 40.800 0.103 0.000 0.967 222 D HN 0.060 nan 8.370 nan 0.000 0.464 223 V N 1.191 121.112 119.914 0.011 0.000 2.295 223 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 223 V C 2.313 178.262 176.094 -0.242 0.000 1.049 223 V CA 1.636 63.840 62.300 -0.161 0.000 1.024 223 V CB -0.425 31.319 31.823 -0.133 0.000 0.648 223 V HN 0.175 nan 8.190 nan 0.000 0.447 224 E N -0.286 119.811 120.200 -0.172 0.000 2.085 224 E HA -0.289 4.061 4.350 -0.001 0.000 0.194 224 E C 2.263 178.709 176.600 -0.257 0.000 0.994 224 E CA 1.542 57.830 56.400 -0.187 0.000 0.801 224 E CB -0.106 29.517 29.700 -0.128 0.000 0.743 224 E HN 0.692 nan 8.360 nan 0.000 0.453 225 E N 0.393 120.434 120.200 -0.266 0.000 2.058 225 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 225 E C 2.007 178.137 176.600 -0.782 0.000 0.997 225 E CA 1.152 57.295 56.400 -0.428 0.000 0.801 225 E CB -0.079 29.442 29.700 -0.299 0.000 0.746 225 E HN 0.239 nan 8.360 nan 0.000 0.450 226 A N 1.076 123.577 122.820 -0.531 0.000 1.902 226 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 226 A C 2.212 179.546 177.584 -0.416 0.000 1.181 226 A CA 1.631 53.390 52.037 -0.462 0.000 0.623 226 A CB -0.542 18.354 19.000 -0.173 0.000 0.818 226 A HN 0.205 nan 8.150 nan 0.000 0.443 227 R N -0.862 119.409 120.500 -0.381 0.000 2.115 227 R HA -0.052 4.288 4.340 -0.001 0.000 0.230 227 R C 2.427 178.588 176.300 -0.232 0.000 1.111 227 R CA 1.008 56.939 56.100 -0.281 0.000 0.976 227 R CB -0.239 29.900 30.300 -0.267 0.000 0.870 227 R HN 0.490 nan 8.270 nan 0.000 0.445 228 R N -0.341 119.980 120.500 -0.298 0.000 2.105 228 R HA -0.195 4.145 4.340 -0.001 0.000 0.239 228 R C 1.805 178.022 176.300 -0.137 0.000 1.135 228 R CA 1.908 57.869 56.100 -0.232 0.000 0.967 228 R CB -0.316 29.816 30.300 -0.280 0.000 0.861 228 R HN 0.414 nan 8.270 nan 0.000 0.442 229 Y N 0.107 120.340 120.300 -0.112 0.000 2.200 229 Y HA -0.202 4.348 4.550 -0.001 0.000 0.290 229 Y C 2.369 178.206 175.900 -0.104 0.000 1.137 229 Y CA 0.544 58.571 58.100 -0.121 0.000 1.163 229 Y CB -0.147 38.230 38.460 -0.138 0.000 0.988 229 Y HN 0.038 nan 8.280 nan 0.000 0.518 230 L N -0.333 120.919 121.223 0.048 0.000 2.072 230 L HA -0.164 4.176 4.340 -0.001 0.000 0.205 230 L C 2.542 179.397 176.870 -0.026 0.000 1.079 230 L CA 1.052 55.892 54.840 -0.000 0.000 0.752 230 L CB -0.449 41.591 42.059 -0.032 0.000 0.906 230 L HN 0.157 nan 8.230 nan 0.000 0.436 231 R N -0.134 120.338 120.500 -0.047 0.000 2.091 231 R HA -0.215 4.125 4.340 -0.001 0.000 0.238 231 R C 2.409 178.691 176.300 -0.030 0.000 1.136 231 R CA 1.646 57.718 56.100 -0.046 0.000 0.959 231 R CB -0.359 29.903 30.300 -0.062 0.000 0.856 231 R HN 0.309 nan 8.270 nan 0.000 0.437 232 R N 0.652 121.140 120.500 -0.020 0.000 2.075 232 R HA -0.087 4.253 4.340 -0.001 0.000 0.232 232 R C 2.160 178.450 176.300 -0.017 0.000 1.126 232 R CA 1.467 57.559 56.100 -0.014 0.000 0.963 232 R CB -0.252 30.047 30.300 -0.002 0.000 0.858 232 R HN 0.199 nan 8.270 nan 0.000 0.435 233 A N 0.622 123.432 122.820 -0.017 0.000 1.978 233 A HA -0.095 4.225 4.320 -0.001 0.000 0.220 233 A C 2.242 179.815 177.584 -0.018 0.000 1.170 233 A CA 1.725 53.747 52.037 -0.025 0.000 0.636 233 A CB -0.621 18.364 19.000 -0.025 0.000 0.810 233 A HN 0.555 nan 8.150 nan 0.000 0.448 234 A N -0.815 121.995 122.820 -0.017 0.000 2.178 234 A HA 0.153 4.472 4.320 -0.001 0.000 0.211 234 A C 1.012 178.589 177.584 -0.013 0.000 1.157 234 A CA 0.572 52.600 52.037 -0.015 0.000 0.780 234 A CB -0.181 18.807 19.000 -0.019 0.000 0.828 234 A HN 0.619 nan 8.150 nan 0.000 0.476 235 E N 0.920 121.112 120.200 -0.014 0.000 2.249 235 E HA 0.268 4.618 4.350 -0.001 0.000 0.280 235 E C -0.421 176.177 176.600 -0.004 0.000 1.016 235 E CA -0.625 55.769 56.400 -0.010 0.000 0.830 235 E CB 0.549 30.241 29.700 -0.014 0.000 1.081 235 E HN 0.240 nan 8.360 nan 0.000 0.395 236 K N 5.223 125.624 120.400 0.000 0.000 2.276 236 K HA 0.244 4.564 4.320 -0.001 0.000 0.283 236 K C -2.246 174.358 176.600 0.008 0.000 1.044 236 K CA -1.717 54.575 56.287 0.008 0.000 0.944 236 K CB 0.616 33.124 32.500 0.013 0.000 1.012 236 K HN 0.355 nan 8.250 nan 0.000 0.472 237 P HA -0.062 nan 4.420 nan 0.000 0.262 237 P C -0.364 176.941 177.300 0.009 0.000 1.182 237 P CA 0.118 63.224 63.100 0.011 0.000 0.761 237 P CB 1.019 32.730 31.700 0.019 0.000 0.795 238 A N 3.956 126.776 122.820 0.002 0.000 1.968 238 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 238 A C 1.010 178.589 177.584 -0.008 0.000 1.169 238 A CA 1.260 53.296 52.037 -0.002 0.000 0.638 238 A CB -0.334 18.662 19.000 -0.006 0.000 0.812 238 A HN 0.514 nan 8.150 nan 0.000 0.446 239 K N 0.440 120.832 120.400 -0.013 0.000 2.450 239 K HA 0.575 4.894 4.320 -0.001 0.000 0.257 239 K C -1.297 175.285 176.600 -0.030 0.000 0.953 239 K CA -0.464 55.803 56.287 -0.033 0.000 0.844 239 K CB 0.811 33.287 32.500 -0.039 0.000 1.103 239 K HN 0.273 nan 8.250 nan 0.000 0.429 240 L N 5.828 127.021 121.223 -0.049 0.000 2.350 240 L HA 0.222 4.561 4.340 -0.001 0.000 0.275 240 L C 1.300 178.120 176.870 -0.085 0.000 1.099 240 L CA -0.413 54.418 54.840 -0.015 0.000 0.808 240 L CB 1.020 43.122 42.059 0.070 0.000 1.149 240 L HN 0.720 nan 8.230 nan 0.000 0.442 241 L N 2.144 123.371 121.223 0.007 0.000 2.217 241 L HA -0.210 4.130 4.340 -0.001 0.000 0.211 241 L C 2.209 179.073 176.870 -0.010 0.000 1.107 241 L CA 0.910 55.748 54.840 -0.004 0.000 0.783 241 L CB -0.420 41.666 42.059 0.045 0.000 0.919 241 L HN 0.733 nan 8.230 nan 0.000 0.442 242 Y N 0.458 120.786 120.300 0.047 0.000 2.128 242 Y HA -0.242 4.307 4.550 -0.001 0.000 0.284 242 Y C 2.083 178.006 175.900 0.038 0.000 1.154 242 Y CA 1.056 59.189 58.100 0.056 0.000 1.149 242 Y CB -0.970 37.529 38.460 0.066 0.000 0.976 242 Y HN 0.134 nan 8.280 nan 0.000 0.505 243 E N 0.866 120.409 120.200 -1.096 0.000 2.072 243 E HA -0.258 4.092 4.350 -0.001 0.000 0.218 243 E C 0.538 176.985 176.600 -0.256 0.000 1.051 243 E CA 2.040 57.983 56.400 -0.763 0.000 0.880 243 E CB -0.309 29.009 29.700 -0.636 0.000 0.783 243 E HN 0.726 nan 8.360 nan 0.000 0.473 244 E N 0.000 120.092 120.200 -0.180 0.000 2.725 244 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 244 E CA 0.000 56.344 56.400 -0.094 0.000 0.976 244 E CB 0.000 29.651 29.700 -0.081 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440