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 3m5j_1_F DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGLING WYGFRHQNAQ GEGTAADYKS TQSAIDQITG DATA SEQUENCE KLNRLIGKTN QQFELIDNEF NEIEQQIGNV INWTRDAMTE IWSYNAELLV DATA SEQUENCE AMENQHTIDL ADSEMSKLYE RVKKQLRENA EEDGTGCFEI FHKcDDQcME DATA SEQUENCE SIRNNTYDHT QYRTESLQNR I 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.015 3.960 0.091 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 L N 0.705 121.918 121.223 -0.018 0.000 2.275 2 L HA 0.059 4.454 4.340 0.091 0.000 0.215 2 L C 2.002 178.669 176.870 -0.338 0.000 1.119 2 L CA 1.166 55.881 54.840 -0.208 0.000 0.790 2 L CB -0.194 41.655 42.059 -0.350 0.000 0.919 2 L HN 0.553 nan 8.230 nan 0.000 0.443 3 F N -0.793 119.147 119.950 -0.016 0.000 2.749 3 F HA 0.252 4.814 4.527 0.059 0.000 0.300 3 F C 1.832 177.636 175.800 0.007 0.000 1.103 3 F CA 0.515 58.515 58.000 -0.001 0.000 1.342 3 F CB 0.016 39.012 39.000 -0.006 0.000 1.098 3 F HN 0.097 nan 8.300 nan 0.000 0.586 4 G N 0.379 109.233 108.800 0.088 0.000 2.153 4 G HA2 -0.295 3.720 3.960 0.091 0.000 0.252 4 G HA3 -0.295 3.720 3.960 0.091 0.000 0.252 4 G C 1.023 175.855 174.900 -0.113 0.000 0.994 4 G CA 0.460 45.579 45.100 0.032 0.000 0.698 4 G HN 0.572 nan 8.290 nan 0.000 0.521 5 A N -0.463 122.202 122.820 -0.258 0.000 1.941 5 A HA 0.661 5.036 4.320 0.091 0.000 0.214 5 A C 1.197 178.427 177.584 -0.589 0.000 1.368 5 A CA 0.810 52.385 52.037 -0.771 0.000 0.651 5 A CB 0.063 18.751 19.000 -0.520 0.000 1.064 5 A HN 0.726 nan 8.150 nan 0.000 0.492 6 I N 0.348 120.728 120.570 -0.315 0.000 2.533 6 I HA 0.280 4.504 4.170 0.091 0.000 0.284 6 I C 1.205 177.203 176.117 -0.199 0.000 1.109 6 I CA 0.662 61.816 61.300 -0.243 0.000 1.412 6 I CB 0.758 38.669 38.000 -0.149 0.000 1.396 6 I HN 0.618 nan 8.210 nan 0.000 0.543 7 A N 4.375 127.075 122.820 -0.201 0.000 2.826 7 A HA -0.167 4.208 4.320 0.091 0.000 0.274 7 A C 0.912 178.413 177.584 -0.139 0.000 1.443 7 A CA 1.087 53.034 52.037 -0.149 0.000 0.833 7 A CB -2.098 16.836 19.000 -0.110 0.000 1.023 7 A HN 1.015 nan 8.150 nan 0.000 0.600 8 G N -1.113 107.564 108.800 -0.205 0.000 3.069 8 G HA2 0.501 4.515 3.960 0.091 0.000 0.205 8 G HA3 0.501 4.515 3.960 0.091 0.000 0.205 8 G C 0.705 175.527 174.900 -0.131 0.000 1.771 8 G CA 0.317 45.321 45.100 -0.160 0.000 0.739 8 G HN 1.077 nan 8.290 nan 0.000 0.784 9 F N 0.635 120.514 119.950 -0.117 0.000 2.456 9 F HA 0.461 5.044 4.527 0.094 0.000 0.298 9 F C 0.842 176.560 175.800 -0.138 0.000 1.104 9 F CA -0.543 57.379 58.000 -0.130 0.000 1.435 9 F CB -0.416 38.486 39.000 -0.163 0.000 1.078 9 F HN -0.137 nan 8.300 nan 0.000 0.546 10 I N 2.629 122.897 120.570 -0.504 0.000 2.379 10 I HA 0.046 4.270 4.170 0.091 0.000 0.290 10 I C 1.138 177.127 176.117 -0.214 0.000 1.063 10 I CA -0.272 60.833 61.300 -0.325 0.000 1.351 10 I CB 0.871 38.590 38.000 -0.469 0.000 1.410 10 I HN 0.133 nan 8.210 nan 0.000 0.505 11 E N 5.777 125.911 120.200 -0.110 0.000 2.023 11 E HA -0.144 4.260 4.350 0.091 0.000 0.196 11 E C 0.194 176.735 176.600 -0.099 0.000 1.003 11 E CA 1.302 57.658 56.400 -0.073 0.000 0.809 11 E CB -0.155 29.534 29.700 -0.019 0.000 0.755 11 E HN 0.804 nan 8.360 nan 0.000 0.449 12 N N -0.666 117.966 118.700 -0.113 0.000 2.732 12 N HA 0.308 5.102 4.740 0.091 0.000 0.259 12 N C -0.042 175.334 175.510 -0.223 0.000 1.402 12 N CA -0.364 52.610 53.050 -0.126 0.000 0.829 12 N CB 1.353 39.810 38.487 -0.050 0.000 1.495 12 N HN -0.011 nan 8.380 nan 0.000 0.511 13 G N -0.849 107.823 108.800 -0.214 0.000 2.580 13 G HA2 0.377 4.392 3.960 0.091 0.000 0.278 13 G HA3 0.377 4.392 3.960 0.091 0.000 0.278 13 G C -1.092 173.743 174.900 -0.108 0.000 1.212 13 G CA -0.530 44.392 45.100 -0.297 0.000 0.939 13 G HN 0.446 nan 8.290 nan 0.000 0.513 14 W N 0.257 121.510 121.300 -0.078 0.000 2.318 14 W HA 0.430 5.147 4.660 0.094 0.000 0.315 14 W C 0.730 177.209 176.519 -0.066 0.000 1.033 14 W CA -1.044 56.265 57.345 -0.059 0.000 1.275 14 W CB 0.876 30.311 29.460 -0.040 0.000 1.250 14 W HN 0.772 nan 8.180 nan 0.000 0.421 15 E N 1.387 121.678 120.200 0.152 0.000 2.274 15 E HA -0.063 4.342 4.350 0.091 0.000 0.194 15 E C 2.034 178.666 176.600 0.053 0.000 0.996 15 E CA 0.813 57.249 56.400 0.060 0.000 0.840 15 E CB 0.237 29.953 29.700 0.027 0.000 0.772 15 E HN 0.633 nan 8.360 nan 0.000 0.491 16 G N 0.966 109.805 108.800 0.064 0.000 2.572 16 G HA2 -0.111 3.904 3.960 0.091 0.000 0.216 16 G HA3 -0.111 3.904 3.960 0.091 0.000 0.216 16 G C 0.687 175.616 174.900 0.048 0.000 1.133 16 G CA -0.252 44.862 45.100 0.024 0.000 0.791 16 G HN 0.097 nan 8.290 nan 0.000 0.538 17 L N 2.456 123.749 121.223 0.117 0.000 2.448 17 L HA 0.341 4.736 4.340 0.091 0.000 0.278 17 L C 1.429 178.354 176.870 0.093 0.000 1.201 17 L CA -0.211 54.715 54.840 0.143 0.000 1.036 17 L CB -0.085 42.141 42.059 0.279 0.000 1.325 17 L HN 0.322 nan 8.230 nan 0.000 0.441 18 I N -1.027 119.587 120.570 0.073 0.000 3.783 18 I HA 0.116 4.341 4.170 0.091 0.000 0.310 18 I C 1.312 177.482 176.117 0.087 0.000 1.274 18 I CA 0.391 61.728 61.300 0.063 0.000 1.294 18 I CB -0.277 37.749 38.000 0.044 0.000 1.051 18 I HN 0.500 nan 8.210 nan 0.000 0.435 19 N N 1.917 120.679 118.700 0.103 0.000 2.166 19 N HA 0.116 4.911 4.740 0.091 0.000 0.186 19 N C 1.004 176.602 175.510 0.146 0.000 1.019 19 N CA 1.194 54.316 53.050 0.121 0.000 0.856 19 N CB -0.128 38.438 38.487 0.132 0.000 0.993 19 N HN 0.597 nan 8.380 nan 0.000 0.426 20 G N -1.530 107.369 108.800 0.165 0.000 2.570 20 G HA2 0.210 4.225 3.960 0.091 0.000 0.310 20 G HA3 0.210 4.225 3.960 0.091 0.000 0.310 20 G C -1.190 173.860 174.900 0.251 0.000 1.266 20 G CA -0.734 44.491 45.100 0.209 0.000 0.825 20 G HN 0.066 nan 8.290 nan 0.000 0.483 21 W N -0.408 120.790 121.300 -0.171 0.000 2.588 21 W HA 0.423 5.136 4.660 0.087 0.000 0.277 21 W C 0.074 176.172 176.519 -0.702 0.000 1.221 21 W CA 0.128 57.190 57.345 -0.473 0.000 1.355 21 W CB -0.116 28.962 29.460 -0.635 0.000 1.083 21 W HN 0.284 nan 8.180 nan 0.000 0.581 22 Y N -0.662 119.737 120.300 0.165 0.000 2.477 22 Y HA 0.706 5.315 4.550 0.100 0.000 0.347 22 Y C 0.667 176.580 175.900 0.022 0.000 0.981 22 Y CA -1.016 57.094 58.100 0.017 0.000 1.033 22 Y CB 1.707 40.147 38.460 -0.033 0.000 1.245 22 Y HN -0.182 nan 8.280 nan 0.000 0.455 23 G N 0.891 109.764 108.800 0.122 0.000 2.663 23 G HA2 0.675 4.690 3.960 0.091 0.000 0.299 23 G HA3 0.675 4.690 3.960 0.091 0.000 0.299 23 G C -2.270 172.662 174.900 0.053 0.000 1.372 23 G CA -0.875 44.319 45.100 0.155 0.000 0.781 23 G HN 0.294 nan 8.290 nan 0.000 0.491 24 F N -0.323 119.861 119.950 0.389 0.000 2.508 24 F HA 0.779 5.359 4.527 0.089 0.000 0.325 24 F C 0.479 176.409 175.800 0.215 0.000 1.090 24 F CA -0.782 57.427 58.000 0.348 0.000 0.945 24 F CB 2.634 41.778 39.000 0.240 0.000 1.156 24 F HN 0.351 nan 8.300 nan 0.000 0.463 25 R N 2.003 122.698 120.500 0.325 0.000 2.483 25 R HA 0.431 4.826 4.340 0.091 0.000 0.303 25 R C -1.657 174.687 176.300 0.074 0.000 0.987 25 R CA -0.751 55.321 56.100 -0.045 0.000 0.881 25 R CB 0.874 30.861 30.300 -0.521 0.000 1.177 25 R HN 0.912 nan 8.270 nan 0.000 0.451 26 H N 1.047 120.130 119.070 0.022 0.000 2.569 26 H HA 0.510 5.120 4.556 0.090 0.000 0.357 26 H C -1.222 174.093 175.328 -0.021 0.000 1.153 26 H CA -0.974 55.085 56.048 0.018 0.000 1.193 26 H CB 1.748 31.516 29.762 0.011 0.000 1.602 26 H HN 0.322 nan 8.280 nan 0.000 0.523 27 Q N 1.982 121.838 119.800 0.094 0.000 2.331 27 Q HA 0.356 4.751 4.340 0.091 0.000 0.267 27 Q C -0.709 175.335 176.000 0.074 0.000 1.006 27 Q CA -0.663 55.165 55.803 0.042 0.000 0.818 27 Q CB 1.620 30.355 28.738 -0.005 0.000 1.276 27 Q HN 0.937 nan 8.270 nan 0.000 0.450 28 N N 0.236 118.982 118.700 0.077 0.000 3.574 28 N HA 0.455 5.250 4.740 0.091 0.000 0.340 28 N C -0.257 175.264 175.510 0.019 0.000 1.650 28 N CA -0.235 52.836 53.050 0.035 0.000 0.762 28 N CB -0.152 38.354 38.487 0.033 0.000 2.206 28 N HN 0.331 nan 8.380 nan 0.000 0.621 29 A N -0.940 121.887 122.820 0.011 0.000 2.066 29 A HA -0.024 4.350 4.320 0.091 0.000 0.218 29 A C 1.507 179.100 177.584 0.015 0.000 1.157 29 A CA 1.123 53.166 52.037 0.009 0.000 0.670 29 A CB -0.703 18.302 19.000 0.008 0.000 0.804 29 A HN 0.649 nan 8.150 nan 0.000 0.453 30 Q N -1.295 118.521 119.800 0.027 0.000 2.319 30 Q HA 0.392 4.787 4.340 0.091 0.000 0.202 30 Q C 0.851 176.868 176.000 0.030 0.000 0.896 30 Q CA 0.297 56.118 55.803 0.030 0.000 0.942 30 Q CB 0.451 29.212 28.738 0.039 0.000 1.083 30 Q HN 0.748 nan 8.270 nan 0.000 0.510 31 G N 0.912 109.728 108.800 0.026 0.000 2.342 31 G HA2 -0.180 3.835 3.960 0.091 0.000 0.220 31 G HA3 -0.180 3.835 3.960 0.091 0.000 0.220 31 G C -1.446 173.434 174.900 -0.034 0.000 1.243 31 G CA -0.843 44.254 45.100 -0.005 0.000 1.083 31 G HN 0.125 nan 8.290 nan 0.000 0.500 32 E N -0.197 119.939 120.200 -0.106 0.000 2.222 32 E HA 0.609 5.014 4.350 0.091 0.000 0.272 32 E C 0.010 176.402 176.600 -0.347 0.000 0.982 32 E CA -0.242 56.011 56.400 -0.245 0.000 0.842 32 E CB 1.567 31.145 29.700 -0.205 0.000 1.144 32 E HN 1.327 nan 8.360 nan 0.000 0.397 33 G N 1.130 109.515 108.800 -0.692 0.000 2.753 33 G HA2 0.418 4.433 3.960 0.091 0.000 0.297 33 G HA3 0.418 4.433 3.960 0.091 0.000 0.297 33 G C -1.297 173.372 174.900 -0.385 0.000 1.430 33 G CA -0.434 44.368 45.100 -0.497 0.000 1.040 33 G HN 0.380 nan 8.290 nan 0.000 0.530 34 T N 0.310 114.771 114.554 -0.156 0.000 2.824 34 T HA 0.801 5.206 4.350 0.091 0.000 0.282 34 T C -0.160 174.582 174.700 0.070 0.000 0.993 34 T CA -0.253 61.803 62.100 -0.073 0.000 0.967 34 T CB 1.769 70.536 68.868 -0.169 0.000 0.960 34 T HN 1.325 nan 8.240 nan 0.000 0.441 35 A N 1.935 124.871 122.820 0.193 0.000 2.486 35 A HA 0.917 5.292 4.320 0.091 0.000 0.300 35 A C -0.460 177.332 177.584 0.347 0.000 1.048 35 A CA -0.939 51.242 52.037 0.238 0.000 0.696 35 A CB 1.304 20.438 19.000 0.223 0.000 1.278 35 A HN 1.088 nan 8.150 nan 0.000 0.405 36 A N 0.862 123.856 122.820 0.290 0.000 2.293 36 A HA 0.631 5.005 4.320 0.091 0.000 0.302 36 A C -0.390 177.407 177.584 0.355 0.000 1.119 36 A CA -0.212 52.006 52.037 0.301 0.000 0.823 36 A CB 0.446 19.585 19.000 0.232 0.000 1.097 36 A HN 0.852 nan 8.150 nan 0.000 0.491 37 D N -0.380 120.224 120.400 0.341 0.000 2.198 37 D HA 0.319 5.013 4.640 0.091 0.000 0.245 37 D C 0.389 176.856 176.300 0.278 0.000 1.079 37 D CA -0.128 54.089 54.000 0.360 0.000 0.854 37 D CB 0.552 41.540 40.800 0.314 0.000 1.148 37 D HN 0.457 nan 8.370 nan 0.000 0.456 38 Y N 3.998 124.387 120.300 0.148 0.000 2.206 38 Y HA -0.030 4.575 4.550 0.091 0.000 0.292 38 Y C 2.019 177.953 175.900 0.058 0.000 1.123 38 Y CA 1.338 59.490 58.100 0.087 0.000 1.142 38 Y CB 0.116 38.616 38.460 0.065 0.000 1.006 38 Y HN 0.365 nan 8.280 nan 0.000 0.518 39 K N 0.539 121.055 120.400 0.193 0.000 2.009 39 K HA -0.180 4.195 4.320 0.091 0.000 0.210 39 K C 2.358 178.939 176.600 -0.032 0.000 1.049 39 K CA 2.142 58.481 56.287 0.088 0.000 0.929 39 K CB -0.634 31.937 32.500 0.118 0.000 0.714 39 K HN 0.453 nan 8.250 nan 0.000 0.440 40 S N -1.264 114.430 115.700 -0.011 0.000 2.368 40 S HA -0.111 4.414 4.470 0.091 0.000 0.224 40 S C 2.071 176.681 174.600 0.017 0.000 1.029 40 S CA 1.554 59.708 58.200 -0.077 0.000 0.988 40 S CB -0.893 62.181 63.200 -0.211 0.000 0.838 40 S HN 0.315 nan 8.310 nan 0.000 0.462 41 T N 1.854 116.459 114.554 0.086 0.000 2.684 41 T HA -0.124 4.281 4.350 0.091 0.000 0.267 41 T C 1.982 176.436 174.700 -0.410 0.000 1.036 41 T CA 1.824 63.874 62.100 -0.084 0.000 1.148 41 T CB -0.511 68.290 68.868 -0.112 0.000 0.863 41 T HN 0.411 nan 8.240 nan 0.000 0.436 42 Q N 0.887 120.427 119.800 -0.435 0.000 2.119 42 Q HA -0.016 4.379 4.340 0.091 0.000 0.201 42 Q C 2.488 178.306 176.000 -0.304 0.000 0.972 42 Q CA 1.510 57.034 55.803 -0.465 0.000 0.847 42 Q CB -0.692 27.693 28.738 -0.588 0.000 0.903 42 Q HN 0.442 nan 8.270 nan 0.000 0.433 43 S N -0.987 114.584 115.700 -0.214 0.000 2.368 43 S HA -0.112 4.412 4.470 0.091 0.000 0.225 43 S C 1.826 176.334 174.600 -0.153 0.000 1.030 43 S CA 1.234 59.346 58.200 -0.146 0.000 0.999 43 S CB -0.365 62.770 63.200 -0.108 0.000 0.844 43 S HN 0.520 nan 8.310 nan 0.000 0.459 44 A N 1.138 123.849 122.820 -0.182 0.000 1.897 44 A HA 0.143 4.518 4.320 0.091 0.000 0.215 44 A C 2.102 179.469 177.584 -0.363 0.000 1.181 44 A CA 1.143 53.078 52.037 -0.169 0.000 0.620 44 A CB -0.650 18.370 19.000 0.033 0.000 0.821 44 A HN 0.604 nan 8.150 nan 0.000 0.443 45 I N -0.030 120.156 120.570 -0.639 0.000 2.315 45 I HA -0.219 4.006 4.170 0.091 0.000 0.248 45 I C 1.686 177.650 176.117 -0.254 0.000 1.117 45 I CA 1.340 62.302 61.300 -0.563 0.000 1.404 45 I CB -0.425 37.193 38.000 -0.637 0.000 1.071 45 I HN 0.215 nan 8.210 nan 0.000 0.419 46 D N 0.570 120.844 120.400 -0.210 0.000 2.144 46 D HA -0.190 4.505 4.640 0.091 0.000 0.199 46 D C 2.253 178.514 176.300 -0.065 0.000 0.984 46 D CA 1.194 55.124 54.000 -0.116 0.000 0.834 46 D CB -0.153 40.587 40.800 -0.100 0.000 0.955 46 D HN 0.423 nan 8.370 nan 0.000 0.465 47 Q N -0.504 119.259 119.800 -0.060 0.000 2.137 47 Q HA -0.012 4.383 4.340 0.091 0.000 0.198 47 Q C 2.124 178.138 176.000 0.023 0.000 0.960 47 Q CA 0.460 56.260 55.803 -0.005 0.000 0.847 47 Q CB 0.132 28.875 28.738 0.008 0.000 0.915 47 Q HN 0.232 nan 8.270 nan 0.000 0.448 48 I N 0.249 120.826 120.570 0.013 0.000 2.315 48 I HA -0.233 3.992 4.170 0.091 0.000 0.248 48 I C 2.108 178.246 176.117 0.034 0.000 1.117 48 I CA 1.379 62.711 61.300 0.053 0.000 1.404 48 I CB -0.262 37.802 38.000 0.107 0.000 1.071 48 I HN 0.139 nan 8.210 nan 0.000 0.419 49 T N -0.103 114.452 114.554 0.001 0.000 2.788 49 T HA -0.121 4.284 4.350 0.091 0.000 0.268 49 T C 2.001 176.706 174.700 0.009 0.000 1.044 49 T CA 1.355 63.455 62.100 0.000 0.000 1.139 49 T CB -0.856 67.998 68.868 -0.023 0.000 0.867 49 T HN 0.540 nan 8.240 nan 0.000 0.454 50 G N 1.660 110.466 108.800 0.010 0.000 2.422 50 G HA2 -0.196 3.818 3.960 0.091 0.000 0.218 50 G HA3 -0.196 3.818 3.960 0.091 0.000 0.218 50 G C 1.609 176.525 174.900 0.027 0.000 1.146 50 G CA 0.569 45.679 45.100 0.017 0.000 0.769 50 G HN 0.427 nan 8.290 nan 0.000 0.547 51 K N -0.233 120.190 120.400 0.039 0.000 2.097 51 K HA 0.113 4.488 4.320 0.091 0.000 0.205 51 K C 2.471 179.092 176.600 0.034 0.000 1.050 51 K CA 0.586 56.899 56.287 0.045 0.000 0.938 51 K CB -0.219 32.320 32.500 0.065 0.000 0.718 51 K HN 0.274 nan 8.250 nan 0.000 0.442 52 L N 1.128 122.369 121.223 0.031 0.000 2.109 52 L HA -0.148 4.247 4.340 0.091 0.000 0.207 52 L C 1.734 178.615 176.870 0.018 0.000 1.086 52 L CA 0.751 55.605 54.840 0.025 0.000 0.760 52 L CB -0.403 41.671 42.059 0.025 0.000 0.910 52 L HN 0.164 nan 8.230 nan 0.000 0.437 53 N N 0.210 118.920 118.700 0.017 0.000 2.289 53 N HA -0.139 4.655 4.740 0.091 0.000 0.184 53 N C 1.866 177.385 175.510 0.014 0.000 1.016 53 N CA 0.995 54.053 53.050 0.013 0.000 0.872 53 N CB -0.153 38.341 38.487 0.011 0.000 0.973 53 N HN 0.308 nan 8.380 nan 0.000 0.433 54 R N -0.076 120.435 120.500 0.018 0.000 2.119 54 R HA 0.175 4.570 4.340 0.091 0.000 0.222 54 R C 1.719 178.031 176.300 0.020 0.000 1.088 54 R CA 0.627 56.739 56.100 0.020 0.000 0.984 54 R CB 0.094 30.407 30.300 0.022 0.000 0.884 54 R HN 0.196 nan 8.270 nan 0.000 0.447 55 L N 0.095 121.329 121.223 0.019 0.000 2.408 55 L HA 0.195 4.589 4.340 0.091 0.000 0.215 55 L C 0.352 177.227 176.870 0.007 0.000 1.081 55 L CA 0.040 54.890 54.840 0.016 0.000 0.840 55 L CB 0.279 42.349 42.059 0.019 0.000 1.002 55 L HN -0.006 nan 8.230 nan 0.000 0.468 56 I N 0.488 121.062 120.570 0.008 0.000 2.392 56 I HA 0.377 4.601 4.170 0.091 0.000 0.295 56 I C 1.116 177.234 176.117 0.002 0.000 0.985 56 I CA -0.115 61.187 61.300 0.003 0.000 1.221 56 I CB 0.660 38.663 38.000 0.005 0.000 1.366 56 I HN 0.283 nan 8.210 nan 0.000 0.467 57 G N 4.762 113.560 108.800 -0.002 0.000 2.137 57 G HA2 -0.246 3.769 3.960 0.091 0.000 0.237 57 G HA3 -0.246 3.769 3.960 0.091 0.000 0.237 57 G C 0.328 175.227 174.900 -0.002 0.000 1.002 57 G CA -0.281 44.818 45.100 -0.002 0.000 0.702 57 G HN 0.617 nan 8.290 nan 0.000 0.515 58 K N 0.733 121.130 120.400 -0.005 0.000 2.355 58 K HA 0.391 4.766 4.320 0.091 0.000 0.270 58 K C 0.506 177.103 176.600 -0.006 0.000 1.003 58 K CA 0.385 56.670 56.287 -0.004 0.000 0.957 58 K CB 0.422 32.917 32.500 -0.008 0.000 0.939 58 K HN 0.157 nan 8.250 nan 0.000 0.482 59 T N 3.260 117.814 114.554 -0.000 0.000 2.771 59 T HA 0.195 4.600 4.350 0.091 0.000 0.291 59 T C -0.083 174.618 174.700 0.002 0.000 0.954 59 T CA -0.759 61.340 62.100 -0.000 0.000 1.045 59 T CB 0.356 69.225 68.868 0.001 0.000 0.917 59 T HN 0.430 nan 8.240 nan 0.000 0.484 60 N N 2.393 121.094 118.700 0.001 0.000 2.443 60 N HA 0.234 5.029 4.740 0.091 0.000 0.293 60 N C -0.247 175.276 175.510 0.022 0.000 1.159 60 N CA -0.760 52.298 53.050 0.014 0.000 0.904 60 N CB 1.204 39.695 38.487 0.006 0.000 1.214 60 N HN 0.510 nan 8.380 nan 0.000 0.513 61 Q N 0.968 120.795 119.800 0.046 0.000 2.354 61 Q HA 0.047 4.442 4.340 0.091 0.000 0.244 61 Q C -0.508 175.451 176.000 -0.068 0.000 0.969 61 Q CA -0.010 55.767 55.803 -0.043 0.000 0.885 61 Q CB 0.931 29.611 28.738 -0.097 0.000 1.241 61 Q HN 0.495 nan 8.270 nan 0.000 0.461 62 Q N 2.052 121.738 119.800 -0.190 0.000 2.261 62 Q HA 0.342 4.737 4.340 0.091 0.000 0.252 62 Q C -1.478 174.314 176.000 -0.347 0.000 0.915 62 Q CA -0.098 55.623 55.803 -0.136 0.000 0.915 62 Q CB 0.531 29.216 28.738 -0.088 0.000 1.204 62 Q HN 0.387 nan 8.270 nan 0.000 0.421 63 F N 1.932 121.877 119.950 -0.008 0.000 2.520 63 F HA 0.372 4.954 4.527 0.091 0.000 0.322 63 F C 0.075 175.873 175.800 -0.004 0.000 1.103 63 F CA -0.757 57.241 58.000 -0.003 0.000 0.926 63 F CB 1.958 40.955 39.000 -0.005 0.000 1.154 63 F HN 0.524 nan 8.300 nan 0.000 0.453 64 E N 2.126 122.418 120.200 0.154 0.000 2.254 64 E HA 0.380 4.785 4.350 0.091 0.000 0.261 64 E C -0.796 175.858 176.600 0.090 0.000 1.051 64 E CA -1.056 55.397 56.400 0.089 0.000 0.902 64 E CB 1.700 31.428 29.700 0.048 0.000 1.168 64 E HN 0.469 nan 8.360 nan 0.000 0.423 65 L N 2.844 124.098 121.223 0.051 0.000 2.410 65 L HA 0.090 4.485 4.340 0.091 0.000 0.273 65 L C 0.685 177.574 176.870 0.032 0.000 1.144 65 L CA 0.426 55.283 54.840 0.029 0.000 0.863 65 L CB 0.226 42.289 42.059 0.007 0.000 1.140 65 L HN 0.620 nan 8.230 nan 0.000 0.463 66 I N -0.829 119.759 120.570 0.030 0.000 4.154 66 I HA 0.376 4.601 4.170 0.091 0.000 0.334 66 I C 0.145 176.272 176.117 0.016 0.000 1.371 66 I CA -0.299 61.020 61.300 0.032 0.000 1.110 66 I CB 0.540 38.571 38.000 0.050 0.000 1.085 66 I HN 0.388 nan 8.210 nan 0.000 0.398 67 D N 1.196 121.595 120.400 -0.002 0.000 2.621 67 D HA 0.450 5.145 4.640 0.091 0.000 0.255 67 D C -1.116 175.161 176.300 -0.038 0.000 1.122 67 D CA -0.407 53.582 54.000 -0.017 0.000 1.096 67 D CB 1.715 42.498 40.800 -0.029 0.000 1.282 67 D HN 0.027 nan 8.370 nan 0.000 0.619 68 N N 0.904 119.572 118.700 -0.054 0.000 2.549 68 N HA 0.033 4.827 4.740 0.091 0.000 0.290 68 N C -0.113 175.318 175.510 -0.132 0.000 1.122 68 N CA -0.159 52.839 53.050 -0.085 0.000 0.885 68 N CB 1.667 40.139 38.487 -0.025 0.000 1.455 68 N HN 0.482 nan 8.380 nan 0.000 0.521 69 E N 2.534 122.556 120.200 -0.298 0.000 2.158 69 E HA 0.001 4.406 4.350 0.091 0.000 0.191 69 E C 0.475 176.927 176.600 -0.246 0.000 0.982 69 E CA 1.093 57.279 56.400 -0.356 0.000 0.823 69 E CB 0.218 29.562 29.700 -0.592 0.000 0.766 69 E HN 0.617 nan 8.360 nan 0.000 0.468 70 F N 0.162 120.118 119.950 0.010 0.000 2.274 70 F HA 0.153 4.735 4.527 0.091 0.000 0.288 70 F C 0.536 176.341 175.800 0.008 0.000 1.069 70 F CA -0.382 57.623 58.000 0.008 0.000 1.343 70 F CB 0.227 39.232 39.000 0.008 0.000 1.089 70 F HN -0.181 nan 8.300 nan 0.000 0.517 71 N N 1.092 119.896 118.700 0.174 0.000 2.621 71 N HA 0.141 4.935 4.740 0.091 0.000 0.237 71 N C -0.953 174.588 175.510 0.052 0.000 0.997 71 N CA -0.332 52.779 53.050 0.101 0.000 0.918 71 N CB 0.690 39.233 38.487 0.093 0.000 1.122 71 N HN -0.005 nan 8.380 nan 0.000 0.510 72 E N 2.503 122.728 120.200 0.042 0.000 2.585 72 E HA -0.035 4.370 4.350 0.091 0.000 0.252 72 E C 0.164 176.776 176.600 0.020 0.000 0.981 72 E CA -0.070 56.345 56.400 0.024 0.000 0.943 72 E CB 0.164 29.879 29.700 0.024 0.000 0.923 72 E HN 0.578 nan 8.360 nan 0.000 0.486 73 I N 0.469 121.047 120.570 0.014 0.000 3.156 73 I HA 0.292 4.517 4.170 0.091 0.000 0.306 73 I C 0.510 176.635 176.117 0.013 0.000 1.048 73 I CA -0.908 60.401 61.300 0.014 0.000 1.207 73 I CB 0.634 38.641 38.000 0.011 0.000 1.456 73 I HN 0.475 nan 8.210 nan 0.000 0.616 74 E N 1.332 121.539 120.200 0.012 0.000 2.585 74 E HA -0.105 4.300 4.350 0.091 0.000 0.252 74 E C 0.407 177.013 176.600 0.010 0.000 0.981 74 E CA 0.165 56.571 56.400 0.010 0.000 0.943 74 E CB 0.786 30.491 29.700 0.008 0.000 0.923 74 E HN 0.640 nan 8.360 nan 0.000 0.486 75 Q N 2.632 122.437 119.800 0.010 0.000 2.170 75 Q HA -0.254 4.141 4.340 0.091 0.000 0.203 75 Q C 1.814 177.820 176.000 0.010 0.000 0.976 75 Q CA 1.735 57.545 55.803 0.011 0.000 0.858 75 Q CB -0.118 28.626 28.738 0.011 0.000 0.907 75 Q HN 0.576 nan 8.270 nan 0.000 0.433 76 Q N 0.624 120.427 119.800 0.004 0.000 2.061 76 Q HA -0.151 4.244 4.340 0.091 0.000 0.204 76 Q C 1.661 177.661 176.000 -0.001 0.000 0.984 76 Q CA 1.696 57.497 55.803 -0.003 0.000 0.846 76 Q CB -0.210 28.523 28.738 -0.009 0.000 0.902 76 Q HN 0.511 nan 8.270 nan 0.000 0.421 77 I N -0.379 120.194 120.570 0.005 0.000 2.286 77 I HA -0.098 4.126 4.170 0.091 0.000 0.245 77 I C 2.238 178.368 176.117 0.022 0.000 1.104 77 I CA 0.974 62.281 61.300 0.011 0.000 1.397 77 I CB -0.717 37.291 38.000 0.012 0.000 1.072 77 I HN 0.406 nan 8.210 nan 0.000 0.417 78 G N 0.999 109.811 108.800 0.022 0.000 2.442 78 G HA2 -0.249 3.766 3.960 0.091 0.000 0.219 78 G HA3 -0.249 3.766 3.960 0.091 0.000 0.219 78 G C 1.455 176.381 174.900 0.043 0.000 1.141 78 G CA 0.752 45.868 45.100 0.027 0.000 0.763 78 G HN 0.289 nan 8.290 nan 0.000 0.554 79 N N 0.227 118.952 118.700 0.043 0.000 2.244 79 N HA -0.068 4.727 4.740 0.091 0.000 0.183 79 N C 2.327 177.900 175.510 0.104 0.000 1.016 79 N CA 0.858 53.947 53.050 0.066 0.000 0.866 79 N CB -0.168 38.346 38.487 0.045 0.000 0.980 79 N HN 0.215 nan 8.380 nan 0.000 0.430 80 V N 1.612 121.566 119.914 0.067 0.000 2.307 80 V HA -0.145 4.030 4.120 0.091 0.000 0.245 80 V C 2.275 178.463 176.094 0.156 0.000 1.045 80 V CA 1.072 63.421 62.300 0.082 0.000 1.024 80 V CB -0.351 31.481 31.823 0.015 0.000 0.651 80 V HN 0.180 nan 8.190 nan 0.000 0.449 81 I N 0.698 121.331 120.570 0.104 0.000 2.163 81 I HA -0.260 3.965 4.170 0.091 0.000 0.243 81 I C 2.307 178.486 176.117 0.103 0.000 1.085 81 I CA 1.728 63.085 61.300 0.094 0.000 1.347 81 I CB -0.541 37.493 38.000 0.056 0.000 1.044 81 I HN 0.343 nan 8.210 nan 0.000 0.408 82 N N -0.255 118.505 118.700 0.101 0.000 2.223 82 N HA -0.217 4.578 4.740 0.091 0.000 0.185 82 N C 1.363 176.943 175.510 0.116 0.000 1.016 82 N CA 1.008 54.108 53.050 0.083 0.000 0.863 82 N CB -0.390 38.138 38.487 0.068 0.000 0.983 82 N HN 0.466 nan 8.380 nan 0.000 0.429 83 W N 1.500 122.797 121.300 -0.004 0.000 2.379 83 W HA -0.096 4.619 4.660 0.092 0.000 0.307 83 W C 2.073 178.590 176.519 -0.004 0.000 1.200 83 W CA 1.489 58.831 57.345 -0.004 0.000 1.297 83 W CB -0.547 28.910 29.460 -0.004 0.000 1.140 83 W HN -0.094 nan 8.180 nan 0.000 0.507 84 T N 0.306 115.054 114.554 0.322 0.000 2.708 84 T HA -0.253 4.151 4.350 0.091 0.000 0.266 84 T C 1.795 176.494 174.700 -0.001 0.000 1.037 84 T CA 1.764 63.972 62.100 0.179 0.000 1.146 84 T CB -0.454 68.541 68.868 0.212 0.000 0.865 84 T HN 0.154 nan 8.240 nan 0.000 0.435 85 R N 0.867 121.372 120.500 0.008 0.000 2.091 85 R HA -0.136 4.259 4.340 0.091 0.000 0.238 85 R C 1.920 178.179 176.300 -0.069 0.000 1.136 85 R CA 1.806 57.889 56.100 -0.029 0.000 0.959 85 R CB -0.238 30.050 30.300 -0.019 0.000 0.856 85 R HN 0.245 nan 8.270 nan 0.000 0.437 86 D N -0.118 120.216 120.400 -0.110 0.000 2.178 86 D HA -0.094 4.601 4.640 0.091 0.000 0.202 86 D C 1.577 177.740 176.300 -0.228 0.000 0.974 86 D CA 1.353 55.260 54.000 -0.156 0.000 0.841 86 D CB -0.105 40.589 40.800 -0.177 0.000 0.953 86 D HN 0.396 nan 8.370 nan 0.000 0.478 87 A N 0.368 122.984 122.820 -0.341 0.000 1.929 87 A HA -0.097 4.278 4.320 0.091 0.000 0.216 87 A C 2.068 179.538 177.584 -0.191 0.000 1.176 87 A CA 0.900 52.711 52.037 -0.377 0.000 0.628 87 A CB -0.259 18.384 19.000 -0.595 0.000 0.816 87 A HN 0.062 nan 8.150 nan 0.000 0.444 88 M N -0.262 119.280 119.600 -0.097 0.000 2.132 88 M HA -0.087 4.448 4.480 0.091 0.000 0.263 88 M C 2.150 178.516 176.300 0.110 0.000 1.065 88 M CA 1.901 57.216 55.300 0.024 0.000 1.122 88 M CB -2.009 30.643 32.600 0.087 0.000 1.365 88 M HN 0.405 nan 8.290 nan 0.000 0.411 89 T N 0.215 114.796 114.554 0.045 0.000 2.720 89 T HA -0.196 4.209 4.350 0.091 0.000 0.268 89 T C 1.802 176.530 174.700 0.046 0.000 1.037 89 T CA 1.699 63.834 62.100 0.059 0.000 1.144 89 T CB -0.218 68.648 68.868 -0.003 0.000 0.864 89 T HN 0.475 nan 8.240 nan 0.000 0.444 90 E N 0.322 120.503 120.200 -0.033 0.000 2.077 90 E HA -0.110 4.294 4.350 0.091 0.000 0.193 90 E C 2.121 178.704 176.600 -0.029 0.000 0.989 90 E CA 0.962 57.334 56.400 -0.048 0.000 0.800 90 E CB -0.177 29.450 29.700 -0.123 0.000 0.746 90 E HN 0.503 nan 8.360 nan 0.000 0.452 91 I N -0.647 119.868 120.570 -0.091 0.000 2.233 91 I HA -0.223 4.002 4.170 0.091 0.000 0.243 91 I C 1.902 177.946 176.117 -0.122 0.000 1.093 91 I CA 1.024 62.218 61.300 -0.176 0.000 1.380 91 I CB -0.301 37.489 38.000 -0.349 0.000 1.067 91 I HN 0.265 nan 8.210 nan 0.000 0.413 92 W N 0.637 121.952 121.300 0.026 0.000 2.388 92 W HA -0.132 4.583 4.660 0.091 0.000 0.294 92 W C 2.847 179.381 176.519 0.025 0.000 1.212 92 W CA 0.736 58.094 57.345 0.022 0.000 1.271 92 W CB -0.378 29.074 29.460 -0.014 0.000 1.126 92 W HN -0.054 nan 8.180 nan 0.000 0.535 93 S N -0.542 115.293 115.700 0.225 0.000 2.382 93 S HA -0.274 4.250 4.470 0.091 0.000 0.228 93 S C 1.427 176.100 174.600 0.120 0.000 1.027 93 S CA 1.535 59.817 58.200 0.137 0.000 0.991 93 S CB -0.759 62.495 63.200 0.090 0.000 0.823 93 S HN 0.417 nan 8.310 nan 0.000 0.469 94 Y N 3.134 123.435 120.300 0.002 0.000 2.133 94 Y HA -0.137 4.468 4.550 0.092 0.000 0.287 94 Y C 2.068 177.960 175.900 -0.013 0.000 1.134 94 Y CA 1.613 59.699 58.100 -0.024 0.000 1.133 94 Y CB -0.575 37.846 38.460 -0.065 0.000 0.987 94 Y HN 0.139 nan 8.280 nan 0.000 0.502 95 N N 0.790 119.505 118.700 0.026 0.000 2.069 95 N HA -0.222 4.573 4.740 0.091 0.000 0.191 95 N C 1.987 177.480 175.510 -0.028 0.000 1.031 95 N CA 1.718 54.740 53.050 -0.046 0.000 0.852 95 N CB -0.927 37.578 38.487 0.030 0.000 1.018 95 N HN 0.564 nan 8.380 nan 0.000 0.423 96 A N 0.855 123.718 122.820 0.072 0.000 1.877 96 A HA -0.170 4.205 4.320 0.091 0.000 0.216 96 A C 2.249 179.822 177.584 -0.019 0.000 1.186 96 A CA 1.820 53.891 52.037 0.058 0.000 0.620 96 A CB -0.671 18.383 19.000 0.090 0.000 0.822 96 A HN 0.342 nan 8.150 nan 0.000 0.443 97 E N -0.525 119.641 120.200 -0.057 0.000 2.077 97 E HA -0.181 4.224 4.350 0.091 0.000 0.193 97 E C 1.806 178.327 176.600 -0.132 0.000 0.989 97 E CA 1.391 57.741 56.400 -0.083 0.000 0.800 97 E CB -0.293 29.358 29.700 -0.082 0.000 0.746 97 E HN 0.437 nan 8.360 nan 0.000 0.452 98 L N -0.016 121.061 121.223 -0.243 0.000 2.072 98 L HA -0.011 4.383 4.340 0.091 0.000 0.205 98 L C 2.141 178.929 176.870 -0.136 0.000 1.079 98 L CA 1.375 56.061 54.840 -0.257 0.000 0.752 98 L CB -0.650 41.120 42.059 -0.482 0.000 0.906 98 L HN 0.348 nan 8.230 nan 0.000 0.436 99 L N -1.229 119.935 121.223 -0.099 0.000 1.994 99 L HA -0.150 4.245 4.340 0.091 0.000 0.208 99 L C 2.345 179.203 176.870 -0.021 0.000 1.071 99 L CA 1.977 56.794 54.840 -0.039 0.000 0.745 99 L CB -0.763 41.296 42.059 0.001 0.000 0.892 99 L HN 0.090 nan 8.230 nan 0.000 0.431 100 V N 0.251 120.154 119.914 -0.019 0.000 2.295 100 V HA -0.293 3.882 4.120 0.091 0.000 0.246 100 V C 2.827 178.916 176.094 -0.008 0.000 1.049 100 V CA 1.710 64.006 62.300 -0.007 0.000 1.024 100 V CB -1.402 30.416 31.823 -0.007 0.000 0.648 100 V HN 0.638 nan 8.190 nan 0.000 0.447 101 A N -0.613 122.192 122.820 -0.026 0.000 1.902 101 A HA -0.263 4.112 4.320 0.091 0.000 0.217 101 A C 2.299 179.879 177.584 -0.006 0.000 1.181 101 A CA 2.341 54.365 52.037 -0.021 0.000 0.623 101 A CB -0.524 18.452 19.000 -0.040 0.000 0.818 101 A HN 0.499 nan 8.150 nan 0.000 0.443 102 M N -0.747 118.845 119.600 -0.013 0.000 2.132 102 M HA -0.142 4.393 4.480 0.091 0.000 0.263 102 M C 1.851 178.177 176.300 0.043 0.000 1.065 102 M CA 1.843 57.146 55.300 0.004 0.000 1.122 102 M CB -0.344 32.245 32.600 -0.019 0.000 1.365 102 M HN 0.411 nan 8.290 nan 0.000 0.411 103 E N 0.585 120.808 120.200 0.039 0.000 2.072 103 E HA -0.164 4.240 4.350 0.091 0.000 0.191 103 E C 1.623 178.280 176.600 0.095 0.000 0.985 103 E CA 1.148 57.594 56.400 0.078 0.000 0.801 103 E CB -0.578 29.155 29.700 0.054 0.000 0.750 103 E HN 0.608 nan 8.360 nan 0.000 0.452 104 N N 1.140 119.872 118.700 0.054 0.000 2.166 104 N HA -0.168 4.627 4.740 0.091 0.000 0.186 104 N C 1.852 177.389 175.510 0.044 0.000 1.019 104 N CA 0.956 54.030 53.050 0.039 0.000 0.856 104 N CB -0.354 38.142 38.487 0.015 0.000 0.993 104 N HN 0.148 nan 8.380 nan 0.000 0.426 105 Q N 0.110 119.942 119.800 0.054 0.000 2.084 105 Q HA -0.121 4.273 4.340 0.091 0.000 0.202 105 Q C 2.012 178.070 176.000 0.096 0.000 0.978 105 Q CA 1.428 57.266 55.803 0.058 0.000 0.844 105 Q CB -0.320 28.450 28.738 0.053 0.000 0.898 105 Q HN 0.558 nan 8.270 nan 0.000 0.426 106 H N -1.346 117.743 119.070 0.032 0.000 2.395 106 H HA -0.035 4.576 4.556 0.092 0.000 0.299 106 H C 1.346 176.710 175.328 0.060 0.000 1.070 106 H CA 1.655 57.733 56.048 0.049 0.000 1.356 106 H CB 0.382 30.169 29.762 0.041 0.000 1.401 106 H HN 0.312 nan 8.280 nan 0.000 0.524 107 T N 1.325 115.890 114.554 0.018 0.000 2.708 107 T HA -0.106 4.298 4.350 0.091 0.000 0.266 107 T C 2.270 176.956 174.700 -0.023 0.000 1.037 107 T CA 1.420 63.513 62.100 -0.011 0.000 1.146 107 T CB -0.188 68.713 68.868 0.054 0.000 0.865 107 T HN 0.270 nan 8.240 nan 0.000 0.435 108 I N 1.227 121.792 120.570 -0.008 0.000 2.226 108 I HA -0.164 4.061 4.170 0.091 0.000 0.245 108 I C 2.215 178.336 176.117 0.006 0.000 1.100 108 I CA 1.177 62.472 61.300 -0.008 0.000 1.374 108 I CB -0.291 37.703 38.000 -0.011 0.000 1.057 108 I HN 0.139 nan 8.210 nan 0.000 0.413 109 D N 0.553 120.960 120.400 0.013 0.000 2.183 109 D HA -0.126 4.569 4.640 0.091 0.000 0.203 109 D C 2.133 178.459 176.300 0.044 0.000 0.969 109 D CA 0.906 54.962 54.000 0.093 0.000 0.842 109 D CB -0.145 40.730 40.800 0.125 0.000 0.957 109 D HN 0.305 nan 8.370 nan 0.000 0.484 110 L N 0.610 121.757 121.223 -0.127 0.000 2.027 110 L HA -0.129 4.266 4.340 0.091 0.000 0.206 110 L C 2.193 179.016 176.870 -0.078 0.000 1.074 110 L CA 1.544 56.273 54.840 -0.186 0.000 0.745 110 L CB -0.152 41.732 42.059 -0.292 0.000 0.898 110 L HN -0.048 nan 8.230 nan 0.000 0.433 111 A N -0.752 122.082 122.820 0.023 0.000 1.969 111 A HA -0.255 4.119 4.320 0.091 0.000 0.218 111 A C 1.953 179.601 177.584 0.106 0.000 1.169 111 A CA 1.761 53.894 52.037 0.160 0.000 0.635 111 A CB -0.728 18.376 19.000 0.173 0.000 0.810 111 A HN 0.586 nan 8.150 nan 0.000 0.445 112 D N -0.556 119.860 120.400 0.026 0.000 2.144 112 D HA -0.125 4.570 4.640 0.091 0.000 0.200 112 D C 2.194 178.421 176.300 -0.121 0.000 0.978 112 D CA 1.565 55.569 54.000 0.006 0.000 0.833 112 D CB -0.134 40.720 40.800 0.090 0.000 0.961 112 D HN 0.323 nan 8.370 nan 0.000 0.470 113 S N -0.464 115.037 115.700 -0.331 0.000 2.370 113 S HA -0.160 4.365 4.470 0.091 0.000 0.226 113 S C 1.765 176.079 174.600 -0.477 0.000 1.033 113 S CA 1.130 58.836 58.200 -0.823 0.000 1.011 113 S CB -0.265 62.320 63.200 -1.025 0.000 0.852 113 S HN 0.196 nan 8.310 nan 0.000 0.457 114 E N 0.583 120.572 120.200 -0.352 0.000 2.106 114 E HA -0.110 4.295 4.350 0.091 0.000 0.192 114 E C 1.936 178.178 176.600 -0.597 0.000 0.984 114 E CA 1.009 57.145 56.400 -0.441 0.000 0.806 114 E CB -0.470 28.964 29.700 -0.443 0.000 0.750 114 E HN 0.559 nan 8.360 nan 0.000 0.458 115 M N 0.651 119.956 119.600 -0.491 0.000 2.117 115 M HA -0.124 4.411 4.480 0.091 0.000 0.262 115 M C 2.348 178.564 176.300 -0.141 0.000 1.065 115 M CA 1.463 56.571 55.300 -0.320 0.000 1.114 115 M CB -0.433 32.111 32.600 -0.093 0.000 1.361 115 M HN -0.022 nan 8.290 nan 0.000 0.408 116 S N -0.303 115.332 115.700 -0.107 0.000 2.368 116 S HA -0.153 4.372 4.470 0.091 0.000 0.225 116 S C 1.957 176.602 174.600 0.075 0.000 1.030 116 S CA 1.516 59.745 58.200 0.048 0.000 0.999 116 S CB -0.222 63.007 63.200 0.049 0.000 0.844 116 S HN 0.569 nan 8.310 nan 0.000 0.459 117 K N 0.239 120.596 120.400 -0.071 0.000 2.097 117 K HA -0.089 4.286 4.320 0.091 0.000 0.206 117 K C 2.059 178.652 176.600 -0.011 0.000 1.049 117 K CA 1.363 57.618 56.287 -0.053 0.000 0.933 117 K CB -0.365 32.057 32.500 -0.130 0.000 0.717 117 K HN 0.311 nan 8.250 nan 0.000 0.442 118 L N 0.251 121.442 121.223 -0.054 0.000 2.056 118 L HA -0.175 4.220 4.340 0.091 0.000 0.207 118 L C 2.177 179.111 176.870 0.107 0.000 1.078 118 L CA 1.550 56.381 54.840 -0.016 0.000 0.749 118 L CB -0.589 41.390 42.059 -0.133 0.000 0.901 118 L HN 0.140 nan 8.230 nan 0.000 0.433 119 Y N 0.231 120.568 120.300 0.061 0.000 2.181 119 Y HA -0.223 4.357 4.550 0.049 0.000 0.288 119 Y C 2.436 178.477 175.900 0.235 0.000 1.146 119 Y CA 2.020 60.251 58.100 0.219 0.000 1.164 119 Y CB 0.032 38.652 38.460 0.266 0.000 0.982 119 Y HN 0.261 nan 8.280 nan 0.000 0.515 120 E N 0.287 120.624 120.200 0.228 0.000 2.072 120 E HA -0.213 4.192 4.350 0.091 0.000 0.191 120 E C 2.310 178.917 176.600 0.012 0.000 0.985 120 E CA 1.048 57.518 56.400 0.117 0.000 0.801 120 E CB -0.457 29.327 29.700 0.141 0.000 0.750 120 E HN 0.509 nan 8.360 nan 0.000 0.452 121 R N 1.063 121.574 120.500 0.018 0.000 2.094 121 R HA -0.155 4.240 4.340 0.091 0.000 0.239 121 R C 2.206 178.468 176.300 -0.063 0.000 1.137 121 R CA 1.873 57.971 56.100 -0.003 0.000 0.943 121 R CB -0.306 30.012 30.300 0.029 0.000 0.850 121 R HN 0.021 nan 8.270 nan 0.000 0.433 122 V N 1.648 121.499 119.914 -0.105 0.000 2.427 122 V HA -0.216 3.959 4.120 0.091 0.000 0.248 122 V C 2.557 178.320 176.094 -0.551 0.000 1.051 122 V CA 2.081 64.213 62.300 -0.279 0.000 1.048 122 V CB -0.617 31.061 31.823 -0.242 0.000 0.666 122 V HN 0.432 nan 8.190 nan 0.000 0.456 123 K N 0.629 120.722 120.400 -0.512 0.000 2.009 123 K HA -0.232 4.143 4.320 0.091 0.000 0.210 123 K C 2.184 178.654 176.600 -0.217 0.000 1.049 123 K CA 1.791 57.835 56.287 -0.405 0.000 0.929 123 K CB -0.134 32.313 32.500 -0.088 0.000 0.714 123 K HN 0.397 nan 8.250 nan 0.000 0.440 124 K N 0.304 120.625 120.400 -0.131 0.000 2.283 124 K HA -0.143 4.232 4.320 0.091 0.000 0.202 124 K C 2.240 178.786 176.600 -0.091 0.000 1.048 124 K CA 1.002 57.239 56.287 -0.084 0.000 0.948 124 K CB 0.032 32.507 32.500 -0.043 0.000 0.742 124 K HN 0.287 nan 8.250 nan 0.000 0.458 125 Q N 0.758 120.496 119.800 -0.104 0.000 2.083 125 Q HA -0.040 4.355 4.340 0.091 0.000 0.198 125 Q C 1.810 177.818 176.000 0.014 0.000 0.969 125 Q CA 0.965 56.747 55.803 -0.035 0.000 0.838 125 Q CB 0.177 28.876 28.738 -0.066 0.000 0.900 125 Q HN 0.288 nan 8.270 nan 0.000 0.436 126 L N -0.090 121.057 121.223 -0.128 0.000 2.395 126 L HA -0.054 4.341 4.340 0.091 0.000 0.218 126 L C 0.960 177.861 176.870 0.052 0.000 1.130 126 L CA -0.000 54.807 54.840 -0.055 0.000 0.826 126 L CB -0.132 41.770 42.059 -0.260 0.000 0.941 126 L HN 0.197 nan 8.230 nan 0.000 0.451 127 R N 0.277 120.741 120.500 -0.061 0.000 3.793 127 R HA -0.266 4.129 4.340 0.091 0.000 0.464 127 R C 0.894 177.194 176.300 0.001 0.000 0.241 127 R CA 1.925 57.962 56.100 -0.105 0.000 1.464 127 R CB -1.263 28.824 30.300 -0.355 0.000 0.954 127 R HN 0.195 nan 8.270 nan 0.000 0.583 128 E N 1.839 122.063 120.200 0.041 0.000 2.419 128 E HA 0.116 4.520 4.350 0.091 0.000 0.190 128 E C 0.529 177.210 176.600 0.134 0.000 1.040 128 E CA 0.026 56.469 56.400 0.070 0.000 0.900 128 E CB -0.112 29.619 29.700 0.053 0.000 1.054 128 E HN 0.300 nan 8.360 nan 0.000 0.462 129 N N 0.599 119.426 118.700 0.212 0.000 2.299 129 N HA 0.119 4.914 4.740 0.091 0.000 0.187 129 N C 0.065 175.795 175.510 0.367 0.000 1.099 129 N CA 0.180 53.431 53.050 0.335 0.000 0.867 129 N CB 0.974 39.748 38.487 0.479 0.000 0.974 129 N HN 0.066 nan 8.380 nan 0.000 0.477 130 A N -0.160 122.836 122.820 0.294 0.000 2.587 130 A HA 0.675 5.050 4.320 0.091 0.000 0.293 130 A C -1.184 176.621 177.584 0.369 0.000 1.087 130 A CA -0.625 51.633 52.037 0.368 0.000 0.692 130 A CB 1.858 20.991 19.000 0.222 0.000 1.291 130 A HN 0.023 nan 8.150 nan 0.000 0.407 131 E N 0.501 120.975 120.200 0.457 0.000 2.266 131 E HA 0.371 4.776 4.350 0.091 0.000 0.268 131 E C -1.157 175.584 176.600 0.235 0.000 0.879 131 E CA -0.636 55.965 56.400 0.336 0.000 0.762 131 E CB 2.166 32.092 29.700 0.377 0.000 1.199 131 E HN 0.684 nan 8.360 nan 0.000 0.422 132 E N 1.384 121.660 120.200 0.127 0.000 2.344 132 E HA -0.058 4.347 4.350 0.091 0.000 0.270 132 E C 0.006 176.579 176.600 -0.046 0.000 1.021 132 E CA 0.098 56.461 56.400 -0.063 0.000 0.887 132 E CB 0.761 30.423 29.700 -0.064 0.000 0.997 132 E HN 0.458 nan 8.360 nan 0.000 0.429 133 D N 2.156 122.497 120.400 -0.099 0.000 2.137 133 D HA -0.033 4.662 4.640 0.091 0.000 0.202 133 D C 1.232 177.507 176.300 -0.042 0.000 0.970 133 D CA 1.541 55.517 54.000 -0.040 0.000 0.837 133 D CB 0.169 40.952 40.800 -0.029 0.000 0.981 133 D HN 0.674 nan 8.370 nan 0.000 0.475 134 G N -1.299 107.451 108.800 -0.084 0.000 2.201 134 G HA2 -0.246 3.769 3.960 0.091 0.000 0.212 134 G HA3 -0.246 3.769 3.960 0.091 0.000 0.212 134 G C 1.048 175.936 174.900 -0.019 0.000 0.994 134 G CA 0.871 45.914 45.100 -0.096 0.000 0.644 134 G HN 0.521 nan 8.290 nan 0.000 0.508 135 T N -2.359 112.219 114.554 0.039 0.000 3.084 135 T HA 0.519 4.924 4.350 0.091 0.000 0.270 135 T C 1.855 176.664 174.700 0.181 0.000 1.008 135 T CA 1.447 63.618 62.100 0.119 0.000 0.900 135 T CB 0.796 69.708 68.868 0.073 0.000 1.084 135 T HN 2.140 nan 8.240 nan 0.000 0.538 136 G N 0.317 109.233 108.800 0.195 0.000 2.148 136 G HA2 -0.166 3.849 3.960 0.091 0.000 0.203 136 G HA3 -0.166 3.849 3.960 0.091 0.000 0.203 136 G C 0.052 175.086 174.900 0.222 0.000 0.993 136 G CA -0.359 44.902 45.100 0.270 0.000 0.661 136 G HN 0.709 nan 8.290 nan 0.000 0.518 137 C N -0.103 119.228 119.300 0.051 0.000 2.470 137 C HA 0.851 5.366 4.460 0.091 0.000 0.341 137 C C -0.123 174.725 174.990 -0.236 0.000 1.190 137 C CA -0.775 58.259 59.018 0.028 0.000 1.904 137 C CB 0.779 28.570 27.740 0.084 0.000 2.354 137 C HN 0.304 nan 8.230 nan 0.000 0.509 138 F N 1.031 121.041 119.950 0.101 0.000 2.427 138 F HA 0.319 4.887 4.527 0.068 0.000 0.348 138 F C 0.554 176.349 175.800 -0.008 0.000 1.125 138 F CA -0.311 57.713 58.000 0.039 0.000 0.989 138 F CB 0.801 39.796 39.000 -0.008 0.000 1.165 138 F HN 0.550 nan 8.300 nan 0.000 0.442 139 E N 4.745 125.012 120.200 0.112 0.000 2.104 139 E HA 0.236 4.641 4.350 0.091 0.000 0.278 139 E C -0.409 176.100 176.600 -0.151 0.000 1.127 139 E CA -0.168 56.183 56.400 -0.083 0.000 0.897 139 E CB 0.733 30.331 29.700 -0.171 0.000 1.043 139 E HN 0.481 nan 8.360 nan 0.000 0.410 140 I N 3.183 123.634 120.570 -0.198 0.000 2.416 140 I HA 0.036 4.260 4.170 0.091 0.000 0.288 140 I C 0.339 176.267 176.117 -0.316 0.000 1.051 140 I CA -0.156 61.026 61.300 -0.197 0.000 1.375 140 I CB 0.400 38.206 38.000 -0.324 0.000 1.407 140 I HN 0.529 nan 8.210 nan 0.000 0.516 141 F N 4.736 124.672 119.950 -0.024 0.000 2.713 141 F HA 0.154 4.734 4.527 0.087 0.000 0.294 141 F C 0.578 176.447 175.800 0.114 0.000 1.152 141 F CA -0.417 57.612 58.000 0.047 0.000 1.385 141 F CB -0.505 38.550 39.000 0.092 0.000 0.981 141 F HN 0.573 nan 8.300 nan 0.000 0.514 142 H N -2.972 116.168 119.070 0.116 0.000 2.985 142 H HA 0.483 5.093 4.556 0.090 0.000 0.360 142 H C -0.888 174.438 175.328 -0.004 0.000 1.221 142 H CA -1.609 54.488 56.048 0.082 0.000 1.121 142 H CB 0.751 30.584 29.762 0.118 0.000 1.854 142 H HN -0.166 nan 8.280 nan 0.000 0.551 143 K N 1.252 121.728 120.400 0.125 0.000 2.378 143 K HA 0.266 4.641 4.320 0.091 0.000 0.288 143 K C -1.046 175.579 176.600 0.041 0.000 1.057 143 K CA -0.214 56.097 56.287 0.040 0.000 0.971 143 K CB 0.283 32.829 32.500 0.077 0.000 0.975 143 K HN 0.543 nan 8.250 nan 0.000 0.475 144 c N 5.845 124.380 118.600 -0.108 0.000 2.335 144 c HA 0.211 4.836 4.570 0.091 0.000 0.318 144 c C -0.140 173.898 174.090 -0.088 0.000 1.150 144 c CA -0.970 55.282 56.329 -0.129 0.000 1.466 144 c CB -0.981 41.349 42.510 -0.300 0.000 2.024 144 c HN 0.909 nan 8.230 nan 0.000 0.429 145 D N 3.170 123.551 120.400 -0.032 0.000 2.447 145 D HA 0.129 4.824 4.640 0.091 0.000 0.265 145 D C 0.789 177.041 176.300 -0.081 0.000 1.250 145 D CA -0.200 53.781 54.000 -0.032 0.000 1.046 145 D CB 0.469 41.274 40.800 0.009 0.000 1.095 145 D HN 0.400 nan 8.370 nan 0.000 0.555 146 D N -0.964 119.396 120.400 -0.067 0.000 2.182 146 D HA -0.159 4.536 4.640 0.091 0.000 0.201 146 D C 1.984 178.232 176.300 -0.088 0.000 0.986 146 D CA 1.268 55.207 54.000 -0.101 0.000 0.847 146 D CB 0.001 40.787 40.800 -0.023 0.000 0.942 146 D HN 0.366 nan 8.370 nan 0.000 0.467 147 Q N -0.253 119.527 119.800 -0.034 0.000 2.119 147 Q HA -0.083 4.312 4.340 0.091 0.000 0.201 147 Q C 2.505 178.507 176.000 0.003 0.000 0.972 147 Q CA 0.675 56.474 55.803 -0.008 0.000 0.847 147 Q CB -1.006 27.744 28.738 0.020 0.000 0.903 147 Q HN 0.414 nan 8.270 nan 0.000 0.433 148 c N 0.591 119.198 118.600 0.011 0.000 2.457 148 c HA -0.017 4.608 4.570 0.091 0.000 0.278 148 c C 2.573 176.638 174.090 -0.042 0.000 1.309 148 c CA 0.297 56.657 56.329 0.052 0.000 1.735 148 c CB -0.638 41.899 42.510 0.044 0.000 1.992 148 c HN 0.380 nan 8.230 nan 0.000 0.493 149 M N 0.632 120.130 119.600 -0.170 0.000 2.175 149 M HA -0.081 4.454 4.480 0.091 0.000 0.264 149 M C 2.105 178.254 176.300 -0.253 0.000 1.063 149 M CA 1.541 56.661 55.300 -0.300 0.000 1.119 149 M CB -1.592 30.643 32.600 -0.608 0.000 1.377 149 M HN 0.607 nan 8.290 nan 0.000 0.415 150 E N 0.428 120.525 120.200 -0.171 0.000 2.106 150 E HA -0.156 4.249 4.350 0.091 0.000 0.192 150 E C 1.981 178.522 176.600 -0.099 0.000 0.984 150 E CA 1.654 57.979 56.400 -0.125 0.000 0.806 150 E CB 0.198 29.859 29.700 -0.065 0.000 0.750 150 E HN 0.535 nan 8.360 nan 0.000 0.458 151 S N 0.339 116.019 115.700 -0.033 0.000 2.399 151 S HA -0.150 4.375 4.470 0.091 0.000 0.231 151 S C 1.994 176.608 174.600 0.024 0.000 1.022 151 S CA 0.955 59.178 58.200 0.040 0.000 0.983 151 S CB -0.504 62.783 63.200 0.146 0.000 0.803 151 S HN 0.298 nan 8.310 nan 0.000 0.480 152 I N 1.553 122.073 120.570 -0.083 0.000 2.252 152 I HA -0.122 4.103 4.170 0.091 0.000 0.245 152 I C 3.082 179.022 176.117 -0.295 0.000 1.102 152 I CA 1.143 62.313 61.300 -0.216 0.000 1.385 152 I CB -0.313 37.456 38.000 -0.385 0.000 1.064 152 I HN 0.237 nan 8.210 nan 0.000 0.414 153 R N 1.383 121.623 120.500 -0.434 0.000 2.081 153 R HA -0.138 4.257 4.340 0.091 0.000 0.235 153 R C 1.407 177.582 176.300 -0.208 0.000 1.131 153 R CA 1.663 57.399 56.100 -0.607 0.000 0.960 153 R CB -0.521 29.425 30.300 -0.590 0.000 0.856 153 R HN 0.491 nan 8.270 nan 0.000 0.436 154 N N 0.189 118.825 118.700 -0.106 0.000 2.295 154 N HA -0.061 4.733 4.740 0.091 0.000 0.221 154 N C -0.473 175.041 175.510 0.006 0.000 1.129 154 N CA 0.019 53.057 53.050 -0.021 0.000 0.836 154 N CB -0.124 38.356 38.487 -0.012 0.000 1.040 154 N HN 0.011 nan 8.380 nan 0.000 0.494 155 N N -0.296 118.408 118.700 0.006 0.000 2.738 155 N HA -0.181 4.614 4.740 0.091 0.000 0.249 155 N C -0.280 175.264 175.510 0.057 0.000 1.047 155 N CA 1.308 54.382 53.050 0.040 0.000 0.707 155 N CB -1.497 37.016 38.487 0.044 0.000 0.937 155 N HN 0.610 nan 8.380 nan 0.000 0.545 156 T N -4.527 110.072 114.554 0.073 0.000 3.058 156 T HA 0.105 4.510 4.350 0.091 0.000 0.278 156 T C 0.336 175.102 174.700 0.110 0.000 0.974 156 T CA -0.360 61.782 62.100 0.070 0.000 0.893 156 T CB -0.304 68.588 68.868 0.040 0.000 1.138 156 T HN 0.326 nan 8.240 nan 0.000 0.529 157 Y N 3.188 123.503 120.300 0.025 0.000 2.650 157 Y HA 0.369 4.973 4.550 0.091 0.000 0.331 157 Y C -0.239 175.717 175.900 0.095 0.000 1.165 157 Y CA -0.767 57.375 58.100 0.070 0.000 1.473 157 Y CB 0.274 38.765 38.460 0.051 0.000 1.224 157 Y HN 0.083 nan 8.280 nan 0.000 0.533 158 D N 4.626 124.806 120.400 -0.365 0.000 2.373 158 D HA 0.085 4.779 4.640 0.091 0.000 0.227 158 D C 0.714 176.664 176.300 -0.582 0.000 1.091 158 D CA -0.320 53.467 54.000 -0.355 0.000 0.840 158 D CB 0.341 40.972 40.800 -0.281 0.000 1.060 158 D HN 0.794 nan 8.370 nan 0.000 0.502 159 H N 0.750 119.595 119.070 -0.376 0.000 2.457 159 H HA -0.034 4.581 4.556 0.099 0.000 0.294 159 H C 1.202 176.446 175.328 -0.140 0.000 1.064 159 H CA 1.419 57.355 56.048 -0.188 0.000 1.330 159 H CB -0.085 29.726 29.762 0.081 0.000 1.395 159 H HN 0.245 nan 8.280 nan 0.000 0.541 160 T N 0.310 114.393 114.554 -0.786 0.000 2.833 160 T HA -0.231 4.173 4.350 0.091 0.000 0.269 160 T C 1.848 176.315 174.700 -0.387 0.000 1.054 160 T CA 1.458 63.228 62.100 -0.551 0.000 1.135 160 T CB -0.206 68.366 68.868 -0.493 0.000 0.869 160 T HN 0.542 nan 8.240 nan 0.000 0.466 161 Q N -0.314 119.184 119.800 -0.503 0.000 2.170 161 Q HA -0.120 4.275 4.340 0.091 0.000 0.203 161 Q C 0.934 176.502 176.000 -0.721 0.000 0.976 161 Q CA 1.396 56.798 55.803 -0.668 0.000 0.858 161 Q CB -0.009 28.154 28.738 -0.959 0.000 0.907 161 Q HN 0.678 nan 8.270 nan 0.000 0.433 162 Y N -1.684 118.434 120.300 -0.304 0.000 2.481 162 Y HA 0.255 4.860 4.550 0.090 0.000 0.247 162 Y C 1.796 177.608 175.900 -0.145 0.000 1.151 162 Y CA -0.353 57.545 58.100 -0.338 0.000 1.238 162 Y CB 0.209 38.170 38.460 -0.832 0.000 1.179 162 Y HN -0.010 nan 8.280 nan 0.000 0.524 163 R N 0.332 120.843 120.500 0.018 0.000 2.083 163 R HA -0.153 4.241 4.340 0.091 0.000 0.237 163 R C 1.597 177.934 176.300 0.061 0.000 1.137 163 R CA 2.270 58.416 56.100 0.076 0.000 0.951 163 R CB -0.295 30.036 30.300 0.053 0.000 0.851 163 R HN 0.206 nan 8.270 nan 0.000 0.434 164 T N 0.484 115.049 114.554 0.018 0.000 2.708 164 T HA -0.191 4.214 4.350 0.091 0.000 0.266 164 T C 1.596 176.328 174.700 0.054 0.000 1.037 164 T CA 1.644 63.757 62.100 0.021 0.000 1.146 164 T CB -0.231 68.634 68.868 -0.006 0.000 0.865 164 T HN 0.442 nan 8.240 nan 0.000 0.435 165 E N 0.609 120.855 120.200 0.077 0.000 2.077 165 E HA -0.129 4.275 4.350 0.091 0.000 0.193 165 E C 2.330 179.033 176.600 0.172 0.000 0.989 165 E CA 1.234 57.709 56.400 0.125 0.000 0.800 165 E CB -0.025 29.772 29.700 0.163 0.000 0.746 165 E HN 0.369 nan 8.360 nan 0.000 0.452 166 S N 0.743 116.567 115.700 0.206 0.000 2.355 166 S HA -0.105 4.420 4.470 0.091 0.000 0.222 166 S C 2.007 176.678 174.600 0.118 0.000 1.031 166 S CA 0.814 59.167 58.200 0.256 0.000 0.993 166 S CB -0.228 63.163 63.200 0.319 0.000 0.859 166 S HN 0.253 nan 8.310 nan 0.000 0.453 167 L N 1.868 123.132 121.223 0.068 0.000 2.012 167 L HA -0.223 4.172 4.340 0.091 0.000 0.210 167 L C 2.902 179.769 176.870 -0.006 0.000 1.073 167 L CA 1.603 56.446 54.840 0.004 0.000 0.748 167 L CB -0.768 41.300 42.059 0.014 0.000 0.891 167 L HN 0.504 nan 8.230 nan 0.000 0.431 168 Q N -0.935 118.883 119.800 0.031 0.000 2.291 168 Q HA -0.156 4.239 4.340 0.091 0.000 0.205 168 Q C 1.494 177.524 176.000 0.050 0.000 0.970 168 Q CA 1.239 57.062 55.803 0.033 0.000 0.876 168 Q CB -0.318 28.445 28.738 0.041 0.000 0.935 168 Q HN 0.443 nan 8.270 nan 0.000 0.455 169 N N 1.024 119.775 118.700 0.086 0.000 2.354 169 N HA -0.001 4.793 4.740 0.091 0.000 0.179 169 N C 1.423 176.982 175.510 0.082 0.000 1.021 169 N CA 0.685 53.829 53.050 0.156 0.000 0.887 169 N CB 0.015 38.686 38.487 0.307 0.000 0.974 169 N HN 0.320 nan 8.380 nan 0.000 0.437 170 R N -0.099 120.309 120.500 -0.154 0.000 2.236 170 R HA 0.102 4.496 4.340 0.091 0.000 0.208 170 R C 0.576 176.775 176.300 -0.168 0.000 1.036 170 R CA 0.238 56.092 56.100 -0.410 0.000 1.001 170 R CB 0.282 30.226 30.300 -0.592 0.000 0.896 170 R HN 0.120 nan 8.270 nan 0.000 0.464 171 I N 0.000 120.526 120.570 -0.073 0.000 2.984 171 I HA 0.000 4.225 4.170 0.091 0.000 0.288 171 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 171 I CB 0.000 37.990 38.000 -0.016 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494