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 3eyf_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVRLVESGGG VVQPGGSLRL ScEGSGFKFG DHGIHWVRQA PGEGLQWLTV DATA SEQUENCE ISSDGTDERY TDSVKGRFTI SRDNSKNTMS LQMNNLRPED MGLYYcARDG DATA SEQUENCE KcGGGRcYSG LLDYWGQGTM VTVSSASFKG PSVFPLAXXX XXXXXXTAAL DATA SEQUENCE GcLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL SSVVTVPSSX DATA SEQUENCE XXXQTYIcNV NHKPSNTKVD KKVE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.998 176.000 -0.004 0.000 1.003 1 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 1 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 2 V N 2.437 122.288 119.914 -0.105 0.000 2.455 2 V HA 0.474 4.593 4.120 -0.001 0.000 0.273 2 V C -0.066 176.014 176.094 -0.023 0.000 1.045 2 V CA 0.168 62.372 62.300 -0.159 0.000 0.976 2 V CB 0.999 32.361 31.823 -0.769 0.000 0.993 2 V HN 0.231 nan 8.190 nan 0.000 0.475 3 R N 4.897 125.473 120.500 0.126 0.000 2.621 3 R HA 0.715 5.055 4.340 -0.001 0.000 0.292 3 R C -1.440 174.986 176.300 0.210 0.000 0.969 3 R CA -0.734 55.450 56.100 0.140 0.000 0.887 3 R CB 2.159 32.522 30.300 0.104 0.000 1.180 3 R HN 0.573 nan 8.270 nan 0.000 0.450 4 L N 3.384 124.712 121.223 0.174 0.000 2.376 4 L HA 0.569 4.909 4.340 -0.001 0.000 0.275 4 L C -1.011 175.943 176.870 0.140 0.000 0.987 4 L CA -1.046 53.899 54.840 0.174 0.000 0.828 4 L CB 2.169 44.313 42.059 0.142 0.000 1.249 4 L HN 0.299 nan 8.230 nan 0.000 0.409 5 V N 2.462 122.448 119.914 0.121 0.000 2.483 5 V HA 0.350 4.469 4.120 -0.001 0.000 0.297 5 V C -0.346 175.821 176.094 0.122 0.000 1.027 5 V CA -0.761 61.605 62.300 0.110 0.000 0.855 5 V CB 1.902 33.773 31.823 0.080 0.000 0.995 5 V HN 0.658 nan 8.190 nan 0.000 0.424 6 E N 2.507 122.799 120.200 0.153 0.000 2.283 6 E HA 0.777 5.126 4.350 -0.001 0.000 0.271 6 E C -0.106 176.595 176.600 0.168 0.000 1.031 6 E CA -0.226 56.308 56.400 0.224 0.000 0.868 6 E CB 1.718 31.602 29.700 0.306 0.000 1.094 6 E HN 0.879 nan 8.360 nan 0.000 0.401 7 S N -0.278 115.524 115.700 0.171 0.000 2.552 7 S HA 0.658 5.127 4.470 -0.001 0.000 0.272 7 S C 0.316 174.941 174.600 0.042 0.000 1.150 7 S CA -0.282 57.969 58.200 0.085 0.000 0.849 7 S CB 1.446 64.681 63.200 0.058 0.000 1.113 7 S HN 0.997 nan 8.310 nan 0.000 0.458 8 G N 0.225 109.023 108.800 -0.003 0.000 2.192 8 G HA2 0.108 4.067 3.960 -0.001 0.000 0.193 8 G HA3 0.108 4.067 3.960 -0.001 0.000 0.193 8 G C 0.668 175.514 174.900 -0.090 0.000 0.999 8 G CA 0.065 45.136 45.100 -0.049 0.000 0.659 8 G HN 1.560 nan 8.290 nan 0.000 0.503 9 G N -0.447 108.307 108.800 -0.076 0.000 2.634 9 G HA2 0.787 4.746 3.960 -0.001 0.000 0.255 9 G HA3 0.787 4.746 3.960 -0.001 0.000 0.255 9 G C 0.579 175.444 174.900 -0.058 0.000 1.205 9 G CA 0.732 45.771 45.100 -0.102 0.000 0.884 9 G HN 1.619 nan 8.290 nan 0.000 0.549 10 G N -2.053 106.717 108.800 -0.051 0.000 2.336 10 G HA2 0.447 4.407 3.960 -0.001 0.000 0.286 10 G HA3 0.447 4.407 3.960 -0.001 0.000 0.286 10 G C -1.574 173.343 174.900 0.029 0.000 1.269 10 G CA -0.168 44.932 45.100 0.000 0.000 0.873 10 G HN 1.000 nan 8.290 nan 0.000 0.494 11 V N -0.368 119.608 119.914 0.104 0.000 2.617 11 V HA 0.813 4.932 4.120 -0.001 0.000 0.298 11 V C -0.113 176.088 176.094 0.177 0.000 1.048 11 V CA -0.501 61.905 62.300 0.177 0.000 0.964 11 V CB 1.293 33.295 31.823 0.299 0.000 1.004 11 V HN 1.006 nan 8.190 nan 0.000 0.466 12 V N 3.558 123.577 119.914 0.176 0.000 3.147 12 V HA 0.391 4.510 4.120 -0.001 0.000 0.299 12 V C -0.861 175.310 176.094 0.130 0.000 1.302 12 V CA -0.542 61.832 62.300 0.122 0.000 1.015 12 V CB 2.625 34.478 31.823 0.050 0.000 1.086 12 V HN 0.989 nan 8.190 nan 0.000 0.437 13 Q N 3.697 123.554 119.800 0.095 0.000 2.260 13 Q HA 0.435 4.774 4.340 -0.001 0.000 0.238 13 Q C -2.488 173.543 176.000 0.051 0.000 0.948 13 Q CA -1.615 54.230 55.803 0.071 0.000 0.895 13 Q CB 1.362 30.131 28.738 0.051 0.000 1.218 13 Q HN 0.479 nan 8.270 nan 0.000 0.470 14 P HA -0.002 nan 4.420 nan 0.000 0.267 14 P C 0.149 177.466 177.300 0.029 0.000 1.205 14 P CA 0.922 64.043 63.100 0.036 0.000 0.765 14 P CB 0.493 32.208 31.700 0.025 0.000 0.828 15 G N 1.698 110.516 108.800 0.031 0.000 2.176 15 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.232 15 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.232 15 G C 0.581 175.493 174.900 0.020 0.000 0.986 15 G CA -0.199 44.916 45.100 0.024 0.000 0.643 15 G HN 0.866 nan 8.290 nan 0.000 0.522 16 G N -0.653 108.160 108.800 0.022 0.000 2.531 16 G HA2 0.657 4.617 3.960 -0.001 0.000 0.281 16 G HA3 0.657 4.617 3.960 -0.001 0.000 0.281 16 G C -0.232 174.665 174.900 -0.004 0.000 1.382 16 G CA 0.509 45.614 45.100 0.010 0.000 1.045 16 G HN 0.940 nan 8.290 nan 0.000 0.533 17 S N -1.311 114.374 115.700 -0.026 0.000 2.541 17 S HA 0.688 5.157 4.470 -0.001 0.000 0.280 17 S C -0.902 173.641 174.600 -0.095 0.000 1.112 17 S CA -0.365 57.798 58.200 -0.062 0.000 0.925 17 S CB 1.395 64.565 63.200 -0.051 0.000 1.067 17 S HN 0.450 nan 8.310 nan 0.000 0.479 18 L N 1.833 122.959 121.223 -0.162 0.000 2.409 18 L HA 0.670 5.009 4.340 -0.001 0.000 0.255 18 L C -0.596 176.129 176.870 -0.241 0.000 1.027 18 L CA -0.809 53.914 54.840 -0.195 0.000 0.834 18 L CB 2.418 44.324 42.059 -0.256 0.000 1.426 18 L HN 0.514 nan 8.230 nan 0.000 0.411 19 R N 1.699 122.074 120.500 -0.208 0.000 2.483 19 R HA 0.612 4.952 4.340 -0.001 0.000 0.303 19 R C -1.804 174.378 176.300 -0.196 0.000 0.987 19 R CA -0.627 55.354 56.100 -0.199 0.000 0.881 19 R CB 1.334 31.564 30.300 -0.115 0.000 1.177 19 R HN 0.337 nan 8.270 nan 0.000 0.451 20 L N 1.604 122.666 121.223 -0.269 0.000 2.352 20 L HA 0.589 4.928 4.340 -0.001 0.000 0.269 20 L C -0.082 176.798 176.870 0.018 0.000 1.034 20 L CA -0.227 54.490 54.840 -0.205 0.000 0.806 20 L CB 1.998 43.742 42.059 -0.526 0.000 1.244 20 L HN 0.628 nan 8.230 nan 0.000 0.447 21 S N -0.458 115.349 115.700 0.179 0.000 2.599 21 S HA 0.696 5.165 4.470 -0.001 0.000 0.287 21 S C -1.600 173.216 174.600 0.360 0.000 1.105 21 S CA -0.555 57.797 58.200 0.253 0.000 0.899 21 S CB 1.938 65.210 63.200 0.119 0.000 1.100 21 S HN 0.706 nan 8.310 nan 0.000 0.482 22 c N 2.677 121.441 118.600 0.273 0.000 2.599 22 c HA 0.671 5.240 4.570 -0.001 0.000 0.354 22 c C -0.979 173.187 174.090 0.126 0.000 1.092 22 c CA -0.424 56.014 56.329 0.180 0.000 1.280 22 c CB 0.018 42.566 42.510 0.063 0.000 1.829 22 c HN 1.041 nan 8.230 nan 0.000 0.454 23 E N 4.178 124.413 120.200 0.058 0.000 2.171 23 E HA 0.704 5.053 4.350 -0.001 0.000 0.271 23 E C -0.027 176.573 176.600 -0.001 0.000 0.916 23 E CA -0.286 56.065 56.400 -0.082 0.000 0.774 23 E CB 1.813 31.456 29.700 -0.096 0.000 1.128 23 E HN 0.905 nan 8.360 nan 0.000 0.403 24 G N 1.509 110.250 108.800 -0.097 0.000 2.489 24 G HA2 0.608 4.567 3.960 -0.001 0.000 0.327 24 G HA3 0.608 4.567 3.960 -0.001 0.000 0.327 24 G C -0.998 173.805 174.900 -0.162 0.000 1.189 24 G CA -0.431 44.726 45.100 0.095 0.000 0.962 24 G HN 0.670 nan 8.290 nan 0.000 0.486 25 S N -1.940 113.714 115.700 -0.077 0.000 2.565 25 S HA 0.649 5.119 4.470 -0.001 0.000 0.269 25 S C 0.422 175.030 174.600 0.014 0.000 1.153 25 S CA 0.287 58.413 58.200 -0.123 0.000 0.835 25 S CB 1.410 64.576 63.200 -0.056 0.000 1.122 25 S HN 2.537 nan 8.310 nan 0.000 0.462 26 G N 0.262 109.053 108.800 -0.014 0.000 2.157 26 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.248 26 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.248 26 G C -0.217 174.800 174.900 0.196 0.000 0.979 26 G CA 0.672 45.822 45.100 0.083 0.000 0.650 26 G HN 2.100 nan 8.290 nan 0.000 0.529 27 F N -2.388 117.561 119.950 -0.001 0.000 2.741 27 F HA 0.740 5.267 4.527 -0.001 0.000 0.311 27 F C -0.526 175.332 175.800 0.095 0.000 1.149 27 F CA -2.210 55.804 58.000 0.023 0.000 0.930 27 F CB 0.618 39.593 39.000 -0.043 0.000 1.312 27 F HN -0.066 nan 8.300 nan 0.000 0.450 28 K N 2.189 122.677 120.400 0.146 0.000 2.278 28 K HA 0.186 4.505 4.320 -0.001 0.000 0.289 28 K C 0.373 177.086 176.600 0.189 0.000 1.080 28 K CA -0.229 56.118 56.287 0.099 0.000 0.934 28 K CB 0.122 32.704 32.500 0.138 0.000 1.093 28 K HN 0.649 nan 8.250 nan 0.000 0.459 29 F N 1.973 121.780 119.950 -0.239 0.000 2.120 29 F HA -0.165 4.361 4.527 -0.001 0.000 0.300 29 F C 1.918 177.786 175.800 0.114 0.000 1.095 29 F CA 2.026 59.938 58.000 -0.145 0.000 1.249 29 F CB 0.019 38.868 39.000 -0.251 0.000 0.995 29 F HN 0.638 nan 8.300 nan 0.000 0.480 30 G N -1.460 107.437 108.800 0.161 0.000 2.920 30 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.208 30 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.208 30 G C 0.894 175.794 174.900 0.000 0.000 1.159 30 G CA 0.448 45.585 45.100 0.062 0.000 0.784 30 G HN 0.239 nan 8.290 nan 0.000 0.535 31 D N -0.223 120.193 120.400 0.027 0.000 2.340 31 D HA 0.136 4.775 4.640 -0.001 0.000 0.220 31 D C -0.127 175.980 176.300 -0.322 0.000 1.039 31 D CA 0.333 54.254 54.000 -0.133 0.000 0.866 31 D CB 0.211 40.924 40.800 -0.144 0.000 0.913 31 D HN 0.413 nan 8.370 nan 0.000 0.523 32 H N -1.706 117.327 119.070 -0.062 0.000 2.856 32 H HA 0.508 5.064 4.556 -0.001 0.000 0.355 32 H C 0.530 175.773 175.328 -0.141 0.000 1.079 32 H CA -0.687 55.315 56.048 -0.077 0.000 1.240 32 H CB 1.738 31.469 29.762 -0.050 0.000 1.701 32 H HN -0.098 nan 8.280 nan 0.000 0.527 33 G N 2.256 111.065 108.800 0.015 0.000 2.664 33 G HA2 0.328 4.287 3.960 -0.001 0.000 0.242 33 G HA3 0.328 4.287 3.960 -0.001 0.000 0.242 33 G C -0.480 174.385 174.900 -0.059 0.000 1.225 33 G CA -0.286 44.804 45.100 -0.017 0.000 0.849 33 G HN 0.511 nan 8.290 nan 0.000 0.581 34 I N 0.965 121.458 120.570 -0.129 0.000 2.499 34 I HA 0.315 4.484 4.170 -0.001 0.000 0.288 34 I C -0.467 175.542 176.117 -0.180 0.000 1.048 34 I CA -0.574 60.636 61.300 -0.151 0.000 1.062 34 I CB 1.594 39.486 38.000 -0.180 0.000 1.238 34 I HN 0.496 nan 8.210 nan 0.000 0.426 35 H N 3.540 122.504 119.070 -0.176 0.000 2.595 35 H HA 0.433 4.989 4.556 -0.001 0.000 0.346 35 H C -1.448 173.676 175.328 -0.339 0.000 1.181 35 H CA -0.352 55.616 56.048 -0.134 0.000 1.242 35 H CB 2.512 32.267 29.762 -0.012 0.000 1.652 35 H HN 0.510 nan 8.280 nan 0.000 0.548 36 W N 0.809 122.104 121.300 -0.008 0.000 2.656 36 W HA 0.470 5.129 4.660 -0.001 0.000 0.327 36 W C -0.919 175.541 176.519 -0.098 0.000 1.041 36 W CA -0.441 56.905 57.345 0.002 0.000 1.229 36 W CB 1.694 31.195 29.460 0.069 0.000 1.397 36 W HN 0.136 nan 8.180 nan 0.000 0.479 37 V N 3.838 123.922 119.914 0.283 0.000 2.876 37 V HA 0.641 4.760 4.120 -0.001 0.000 0.312 37 V C -0.350 175.918 176.094 0.290 0.000 1.085 37 V CA -1.297 61.153 62.300 0.249 0.000 0.945 37 V CB 2.097 34.104 31.823 0.306 0.000 1.017 37 V HN 0.575 nan 8.190 nan 0.000 0.428 38 R N 2.894 123.462 120.500 0.114 0.000 2.807 38 R HA 0.787 5.127 4.340 -0.001 0.000 0.276 38 R C -1.087 175.258 176.300 0.075 0.000 0.979 38 R CA -0.858 55.190 56.100 -0.088 0.000 0.928 38 R CB 2.216 32.120 30.300 -0.660 0.000 1.191 38 R HN 0.658 nan 8.270 nan 0.000 0.471 39 Q N 2.341 122.179 119.800 0.063 0.000 2.347 39 Q HA 0.483 4.823 4.340 -0.001 0.000 0.265 39 Q C -1.353 174.686 176.000 0.065 0.000 1.024 39 Q CA -0.602 55.281 55.803 0.133 0.000 0.731 39 Q CB 2.001 30.912 28.738 0.289 0.000 1.245 39 Q HN 0.827 nan 8.270 nan 0.000 0.472 40 A N 4.947 127.805 122.820 0.063 0.000 2.371 40 A HA 0.543 4.862 4.320 -0.001 0.000 0.257 40 A C -2.350 175.282 177.584 0.080 0.000 1.089 40 A CA -1.361 50.718 52.037 0.070 0.000 0.794 40 A CB -0.019 19.020 19.000 0.066 0.000 1.029 40 A HN 0.617 nan 8.150 nan 0.000 0.488 41 P HA 0.225 nan 4.420 nan 0.000 0.261 41 P C 0.897 178.243 177.300 0.077 0.000 1.183 41 P CA 1.818 64.970 63.100 0.087 0.000 0.761 41 P CB 0.436 32.197 31.700 0.102 0.000 0.785 42 G N 1.304 110.147 108.800 0.072 0.000 2.153 42 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.252 42 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.252 42 G C 0.118 175.051 174.900 0.055 0.000 0.994 42 G CA -0.086 45.051 45.100 0.061 0.000 0.698 42 G HN 0.508 nan 8.290 nan 0.000 0.521 43 E N -0.935 119.302 120.200 0.062 0.000 2.428 43 E HA 0.717 5.066 4.350 -0.001 0.000 0.259 43 E C 1.023 177.662 176.600 0.064 0.000 0.930 43 E CA -0.054 56.381 56.400 0.058 0.000 0.823 43 E CB 0.674 30.410 29.700 0.060 0.000 1.403 43 E HN 0.374 nan 8.360 nan 0.000 0.415 44 G N -0.196 108.641 108.800 0.061 0.000 2.882 44 G HA2 0.551 4.510 3.960 -0.001 0.000 0.164 44 G HA3 0.551 4.510 3.960 -0.001 0.000 0.164 44 G C -0.527 174.429 174.900 0.094 0.000 1.429 44 G CA -0.500 44.638 45.100 0.063 0.000 1.059 44 G HN 0.196 nan 8.290 nan 0.000 0.581 45 L N 0.043 121.325 121.223 0.097 0.000 2.317 45 L HA 0.528 4.867 4.340 -0.001 0.000 0.281 45 L C -0.222 176.740 176.870 0.153 0.000 1.024 45 L CA -0.437 54.491 54.840 0.147 0.000 0.810 45 L CB 1.926 44.081 42.059 0.159 0.000 1.240 45 L HN 0.464 nan 8.230 nan 0.000 0.427 46 Q N 2.151 122.053 119.800 0.170 0.000 2.292 46 Q HA 0.218 4.557 4.340 -0.001 0.000 0.270 46 Q C -1.530 174.609 176.000 0.231 0.000 1.024 46 Q CA -0.723 55.187 55.803 0.178 0.000 0.768 46 Q CB 2.052 30.859 28.738 0.116 0.000 1.250 46 Q HN 0.597 nan 8.270 nan 0.000 0.447 47 W N 5.537 126.890 121.300 0.087 0.000 2.170 47 W HA 0.293 4.952 4.660 -0.001 0.000 0.336 47 W C -0.746 175.844 176.519 0.119 0.000 1.283 47 W CA 0.152 57.557 57.345 0.100 0.000 1.224 47 W CB 0.558 30.052 29.460 0.057 0.000 1.132 47 W HN 0.792 nan 8.180 nan 0.000 0.571 48 L N 3.327 124.106 121.223 -0.740 0.000 2.806 48 L HA 0.396 4.736 4.340 -0.001 0.000 0.242 48 L C 0.618 176.815 176.870 -1.122 0.000 1.068 48 L CA 0.126 54.587 54.840 -0.632 0.000 0.923 48 L CB 0.202 42.181 42.059 -0.132 0.000 1.364 48 L HN 0.466 nan 8.230 nan 0.000 0.511 49 T N -1.012 112.650 114.554 -1.488 0.000 2.722 49 T HA 0.592 4.941 4.350 -0.001 0.000 0.314 49 T C -2.238 172.228 174.700 -0.390 0.000 1.675 49 T CA -0.307 61.262 62.100 -0.884 0.000 1.003 49 T CB 1.737 70.439 68.868 -0.276 0.000 1.602 49 T HN -0.143 nan 8.240 nan 0.000 0.496 50 V N 3.161 122.970 119.914 -0.175 0.000 3.048 50 V HA 0.808 4.927 4.120 -0.001 0.000 0.303 50 V C -1.506 174.536 176.094 -0.087 0.000 1.214 50 V CA -0.738 61.482 62.300 -0.133 0.000 0.984 50 V CB 1.898 33.540 31.823 -0.302 0.000 1.054 50 V HN 0.978 nan 8.190 nan 0.000 0.430 51 I N 4.412 124.976 120.570 -0.010 0.000 2.509 51 I HA 0.643 4.813 4.170 -0.001 0.000 0.293 51 I C 0.493 176.681 176.117 0.119 0.000 1.020 51 I CA -0.179 61.163 61.300 0.069 0.000 1.088 51 I CB 2.359 40.395 38.000 0.060 0.000 1.267 51 I HN 0.933 nan 8.210 nan 0.000 0.430 52 S N 3.958 119.715 115.700 0.094 0.000 2.596 52 S HA 0.060 4.529 4.470 -0.001 0.000 0.260 52 S C 1.323 175.839 174.600 -0.139 0.000 1.336 52 S CA 0.174 58.264 58.200 -0.183 0.000 0.993 52 S CB 1.300 64.273 63.200 -0.378 0.000 0.923 52 S HN 0.817 nan 8.310 nan 0.000 0.567 53 S N 1.058 116.639 115.700 -0.199 0.000 2.353 53 S HA -0.229 4.240 4.470 -0.001 0.000 0.222 53 S C 1.119 175.669 174.600 -0.083 0.000 1.035 53 S CA 1.426 59.545 58.200 -0.135 0.000 1.025 53 S CB -1.363 61.747 63.200 -0.150 0.000 0.902 53 S HN 0.954 nan 8.310 nan 0.000 0.440 54 D N 0.519 120.865 120.400 -0.090 0.000 2.349 54 D HA 0.323 4.963 4.640 -0.001 0.000 0.224 54 D C 1.362 177.651 176.300 -0.019 0.000 1.029 54 D CA 0.527 54.499 54.000 -0.046 0.000 0.879 54 D CB -0.810 39.956 40.800 -0.057 0.000 0.906 54 D HN 0.654 nan 8.370 nan 0.000 0.528 55 G N 0.193 108.983 108.800 -0.017 0.000 2.166 55 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.260 55 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.260 55 G C 1.133 176.046 174.900 0.022 0.000 0.986 55 G CA 1.080 46.191 45.100 0.019 0.000 0.683 55 G HN 0.637 nan 8.290 nan 0.000 0.527 56 T N -3.694 110.860 114.554 -0.000 0.000 3.044 56 T HA 0.386 4.735 4.350 -0.001 0.000 0.250 56 T C 0.483 175.203 174.700 0.034 0.000 1.081 56 T CA 1.012 63.120 62.100 0.015 0.000 1.040 56 T CB 0.711 69.579 68.868 -0.000 0.000 0.962 56 T HN 0.326 nan 8.240 nan 0.000 0.506 57 D N 0.267 120.689 120.400 0.037 0.000 2.619 57 D HA 0.517 5.156 4.640 -0.001 0.000 0.241 57 D C -1.257 175.129 176.300 0.144 0.000 1.087 57 D CA -0.580 53.481 54.000 0.103 0.000 0.851 57 D CB 1.984 42.865 40.800 0.134 0.000 1.474 57 D HN 0.312 nan 8.370 nan 0.000 0.478 58 E N 1.882 122.149 120.200 0.112 0.000 2.314 58 E HA 0.588 4.937 4.350 -0.001 0.000 0.272 58 E C -0.767 175.775 176.600 -0.097 0.000 0.884 58 E CA -1.082 55.304 56.400 -0.022 0.000 0.753 58 E CB 1.977 31.657 29.700 -0.034 0.000 1.213 58 E HN 0.147 nan 8.360 nan 0.000 0.432 59 R N 1.795 122.136 120.500 -0.266 0.000 2.744 59 R HA 0.546 4.885 4.340 -0.001 0.000 0.279 59 R C -1.401 174.727 176.300 -0.287 0.000 0.977 59 R CA -0.895 55.140 56.100 -0.110 0.000 0.906 59 R CB 1.284 31.620 30.300 0.060 0.000 1.197 59 R HN 0.564 nan 8.270 nan 0.000 0.463 60 Y N -1.050 119.377 120.300 0.212 0.000 2.524 60 Y HA 0.278 4.827 4.550 -0.001 0.000 0.347 60 Y C 0.739 176.750 175.900 0.186 0.000 1.005 60 Y CA -0.646 57.508 58.100 0.089 0.000 1.025 60 Y CB 2.280 40.759 38.460 0.032 0.000 1.275 60 Y HN 0.455 nan 8.280 nan 0.000 0.460 61 T N 0.971 115.695 114.554 0.283 0.000 2.898 61 T HA 0.030 4.379 4.350 -0.001 0.000 0.301 61 T C 0.887 175.675 174.700 0.146 0.000 1.049 61 T CA -0.219 62.068 62.100 0.312 0.000 1.095 61 T CB 0.430 69.470 68.868 0.287 0.000 0.976 61 T HN 0.700 nan 8.240 nan 0.000 0.539 62 D N 1.652 122.123 120.400 0.118 0.000 2.133 62 D HA -0.136 4.503 4.640 -0.001 0.000 0.192 62 D C 2.215 178.505 176.300 -0.016 0.000 1.001 62 D CA 2.006 56.036 54.000 0.050 0.000 0.844 62 D CB -0.504 40.324 40.800 0.047 0.000 0.944 62 D HN 0.675 nan 8.370 nan 0.000 0.447 63 S N -0.117 115.562 115.700 -0.034 0.000 2.547 63 S HA -0.061 4.409 4.470 -0.001 0.000 0.235 63 S C 1.699 176.169 174.600 -0.218 0.000 0.980 63 S CA 0.889 59.033 58.200 -0.092 0.000 0.941 63 S CB -0.152 63.012 63.200 -0.061 0.000 0.763 63 S HN 0.227 nan 8.310 nan 0.000 0.532 64 V N -3.265 116.461 119.914 -0.313 0.000 3.477 64 V HA 0.434 4.553 4.120 -0.001 0.000 0.297 64 V C 0.206 176.028 176.094 -0.452 0.000 1.433 64 V CA -0.731 61.188 62.300 -0.634 0.000 1.052 64 V CB -0.555 30.505 31.823 -1.272 0.000 0.895 64 V HN 0.163 nan 8.190 nan 0.000 0.438 65 K N 2.033 122.271 120.400 -0.270 0.000 2.436 65 K HA 0.411 4.731 4.320 -0.001 0.000 0.282 65 K C 1.257 177.736 176.600 -0.202 0.000 1.044 65 K CA 1.004 57.142 56.287 -0.248 0.000 1.028 65 K CB 0.472 32.907 32.500 -0.108 0.000 0.919 65 K HN 0.770 nan 8.250 nan 0.000 0.474 66 G N 3.149 111.816 108.800 -0.223 0.000 2.175 66 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.244 66 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.244 66 G C 0.726 175.572 174.900 -0.091 0.000 0.982 66 G CA 0.266 45.288 45.100 -0.130 0.000 0.641 66 G HN 0.682 nan 8.290 nan 0.000 0.527 67 R N -1.596 118.844 120.500 -0.099 0.000 2.470 67 R HA 0.403 4.742 4.340 -0.001 0.000 0.210 67 R C -0.042 176.443 176.300 0.308 0.000 0.873 67 R CA 0.058 56.197 56.100 0.065 0.000 1.015 67 R CB 0.485 30.809 30.300 0.039 0.000 1.348 67 R HN 0.210 nan 8.270 nan 0.000 0.650 68 F N 1.851 121.688 119.950 -0.189 0.000 2.436 68 F HA 0.403 4.929 4.527 -0.001 0.000 0.340 68 F C 0.333 176.023 175.800 -0.183 0.000 1.113 68 F CA -1.576 56.339 58.000 -0.142 0.000 1.022 68 F CB 1.853 40.826 39.000 -0.045 0.000 1.128 68 F HN -0.164 nan 8.300 nan 0.000 0.466 69 T N 2.001 116.661 114.554 0.176 0.000 2.881 69 T HA 0.655 5.004 4.350 -0.001 0.000 0.291 69 T C -0.667 174.195 174.700 0.269 0.000 0.990 69 T CA -0.577 61.659 62.100 0.228 0.000 0.976 69 T CB 1.278 70.216 68.868 0.117 0.000 0.970 69 T HN 0.537 nan 8.240 nan 0.000 0.438 70 I N 3.629 124.445 120.570 0.410 0.000 2.428 70 I HA 0.661 4.830 4.170 -0.001 0.000 0.296 70 I C -0.028 176.208 176.117 0.199 0.000 0.985 70 I CA 0.060 61.518 61.300 0.262 0.000 1.260 70 I CB 1.182 39.309 38.000 0.213 0.000 1.389 70 I HN 1.069 nan 8.210 nan 0.000 0.484 71 S N 6.928 122.732 115.700 0.173 0.000 2.638 71 S HA 0.772 5.241 4.470 -0.001 0.000 0.274 71 S C -0.914 173.780 174.600 0.157 0.000 1.157 71 S CA -1.025 57.260 58.200 0.142 0.000 0.826 71 S CB 2.141 65.409 63.200 0.113 0.000 1.139 71 S HN 0.884 nan 8.310 nan 0.000 0.474 72 R N -0.201 120.383 120.500 0.141 0.000 2.710 72 R HA 0.709 5.048 4.340 -0.001 0.000 0.270 72 R C -2.433 173.951 176.300 0.139 0.000 1.021 72 R CA -0.661 55.545 56.100 0.177 0.000 0.889 72 R CB 1.544 31.977 30.300 0.223 0.000 1.243 72 R HN 0.602 nan 8.270 nan 0.000 0.464 73 D N 0.795 121.282 120.400 0.144 0.000 2.389 73 D HA 0.268 4.908 4.640 -0.001 0.000 0.256 73 D C -0.398 175.953 176.300 0.086 0.000 1.239 73 D CA -0.572 53.478 54.000 0.082 0.000 0.925 73 D CB 1.212 42.029 40.800 0.028 0.000 1.145 73 D HN 0.549 nan 8.370 nan 0.000 0.542 74 N N 0.828 119.610 118.700 0.136 0.000 2.381 74 N HA -0.136 4.603 4.740 -0.001 0.000 0.182 74 N C 1.650 177.193 175.510 0.055 0.000 1.025 74 N CA 0.975 54.131 53.050 0.176 0.000 0.888 74 N CB 0.096 38.683 38.487 0.167 0.000 0.965 74 N HN 0.504 nan 8.380 nan 0.000 0.438 75 S N -0.209 115.499 115.700 0.014 0.000 2.453 75 S HA 0.076 4.545 4.470 -0.001 0.000 0.231 75 S C 1.339 175.902 174.600 -0.062 0.000 1.005 75 S CA 0.626 58.815 58.200 -0.017 0.000 0.949 75 S CB 0.094 63.288 63.200 -0.010 0.000 0.774 75 S HN 0.148 nan 8.310 nan 0.000 0.510 76 K N 0.921 121.266 120.400 -0.091 0.000 2.414 76 K HA 0.244 4.563 4.320 -0.001 0.000 0.204 76 K C -0.518 175.910 176.600 -0.288 0.000 1.026 76 K CA 0.062 56.262 56.287 -0.145 0.000 1.108 76 K CB -0.094 32.344 32.500 -0.103 0.000 0.855 76 K HN 0.481 nan 8.250 nan 0.000 0.517 77 N N 1.516 119.956 118.700 -0.435 0.000 2.678 77 N HA -0.207 4.533 4.740 -0.001 0.000 0.249 77 N C -0.251 174.401 175.510 -1.429 0.000 1.119 77 N CA 1.253 53.647 53.050 -1.092 0.000 0.718 77 N CB -1.227 36.754 38.487 -0.845 0.000 1.060 77 N HN 0.403 nan 8.380 nan 0.000 0.552 78 T N -2.987 111.146 114.554 -0.703 0.000 2.942 78 T HA 0.710 5.060 4.350 -0.001 0.000 0.289 78 T C -0.416 174.324 174.700 0.067 0.000 1.044 78 T CA -0.925 60.985 62.100 -0.317 0.000 1.023 78 T CB 2.366 71.162 68.868 -0.120 0.000 1.123 78 T HN 0.102 nan 8.240 nan 0.000 0.512 79 M N 1.758 121.489 119.600 0.218 0.000 2.501 79 M HA 0.592 5.071 4.480 -0.001 0.000 0.293 79 M C -1.689 174.777 176.300 0.277 0.000 1.192 79 M CA -0.375 55.114 55.300 0.315 0.000 0.886 79 M CB 2.165 35.016 32.600 0.419 0.000 1.710 79 M HN 0.853 nan 8.290 nan 0.000 0.457 80 S N 3.029 118.877 115.700 0.246 0.000 2.568 80 S HA 0.834 5.303 4.470 -0.001 0.000 0.293 80 S C -1.564 173.138 174.600 0.169 0.000 1.089 80 S CA -0.624 57.691 58.200 0.192 0.000 0.945 80 S CB 2.238 65.495 63.200 0.095 0.000 1.077 80 S HN 0.661 nan 8.310 nan 0.000 0.485 81 L N 3.179 124.411 121.223 0.015 0.000 2.406 81 L HA 0.562 4.901 4.340 -0.001 0.000 0.270 81 L C -0.918 175.778 176.870 -0.290 0.000 0.982 81 L CA -0.313 54.415 54.840 -0.187 0.000 0.843 81 L CB 1.587 43.277 42.059 -0.616 0.000 1.225 81 L HN 0.615 nan 8.230 nan 0.000 0.412 82 Q N 5.113 124.795 119.800 -0.197 0.000 2.360 82 Q HA 0.581 4.920 4.340 -0.001 0.000 0.254 82 Q C -1.396 174.422 176.000 -0.304 0.000 0.975 82 Q CA 0.228 55.910 55.803 -0.201 0.000 0.912 82 Q CB 1.046 29.738 28.738 -0.077 0.000 1.212 82 Q HN 0.655 nan 8.270 nan 0.000 0.452 83 M N 4.147 123.487 119.600 -0.433 0.000 2.078 83 M HA 0.460 4.939 4.480 -0.001 0.000 0.320 83 M C -0.898 175.287 176.300 -0.191 0.000 0.969 83 M CA -0.674 54.284 55.300 -0.569 0.000 0.929 83 M CB 1.256 33.258 32.600 -0.996 0.000 1.504 83 M HN 0.469 nan 8.290 nan 0.000 0.419 84 N N 1.881 120.588 118.700 0.013 0.000 2.384 84 N HA 0.383 5.122 4.740 -0.001 0.000 0.301 84 N C -0.542 175.028 175.510 0.101 0.000 1.133 84 N CA -0.504 52.567 53.050 0.035 0.000 0.853 84 N CB 1.400 39.904 38.487 0.030 0.000 1.241 84 N HN 0.635 nan 8.380 nan 0.000 0.502 85 N N -0.222 118.513 118.700 0.058 0.000 2.726 85 N HA -0.169 4.570 4.740 -0.001 0.000 0.253 85 N C -1.203 174.359 175.510 0.087 0.000 1.059 85 N CA 0.216 53.302 53.050 0.060 0.000 0.701 85 N CB -1.088 37.428 38.487 0.048 0.000 0.899 85 N HN 0.427 nan 8.380 nan 0.000 0.548 86 L N 0.517 121.790 121.223 0.083 0.000 2.426 86 L HA 0.286 4.625 4.340 -0.001 0.000 0.271 86 L C 1.229 178.148 176.870 0.083 0.000 1.169 86 L CA 0.204 55.108 54.840 0.107 0.000 0.836 86 L CB 0.637 42.744 42.059 0.079 0.000 1.112 86 L HN 0.228 nan 8.230 nan 0.000 0.465 87 R N 3.042 123.598 120.500 0.094 0.000 2.875 87 R HA 0.372 4.711 4.340 -0.001 0.000 0.251 87 R C -1.878 174.472 176.300 0.083 0.000 1.123 87 R CA -1.653 54.488 56.100 0.069 0.000 1.064 87 R CB 0.406 30.738 30.300 0.053 0.000 1.205 87 R HN 0.251 nan 8.270 nan 0.000 0.503 88 P HA -0.135 nan 4.420 nan 0.000 0.225 88 P C 0.268 177.620 177.300 0.087 0.000 1.156 88 P CA 1.005 64.150 63.100 0.076 0.000 0.787 88 P CB 0.190 31.922 31.700 0.053 0.000 0.802 89 E N -0.839 119.407 120.200 0.077 0.000 2.418 89 E HA -0.138 4.211 4.350 -0.001 0.000 0.197 89 E C 0.767 177.433 176.600 0.111 0.000 1.026 89 E CA 0.752 57.197 56.400 0.076 0.000 0.862 89 E CB -0.670 29.061 29.700 0.052 0.000 0.799 89 E HN 0.203 nan 8.360 nan 0.000 0.518 90 D N 0.687 121.180 120.400 0.153 0.000 2.347 90 D HA 0.012 4.651 4.640 -0.001 0.000 0.213 90 D C 0.632 177.119 176.300 0.312 0.000 0.985 90 D CA 0.242 54.398 54.000 0.260 0.000 0.879 90 D CB 0.019 41.002 40.800 0.304 0.000 0.919 90 D HN 0.270 nan 8.370 nan 0.000 0.526 91 M N 0.803 120.532 119.600 0.214 0.000 2.269 91 M HA 0.313 4.792 4.480 -0.001 0.000 0.350 91 M C 0.340 176.770 176.300 0.216 0.000 1.429 91 M CA 0.683 56.109 55.300 0.210 0.000 1.063 91 M CB 0.168 32.861 32.600 0.155 0.000 1.841 91 M HN 0.134 nan 8.290 nan 0.000 0.455 92 G N 3.818 112.785 108.800 0.278 0.000 2.333 92 G HA2 0.271 4.230 3.960 -0.001 0.000 0.288 92 G HA3 0.271 4.230 3.960 -0.001 0.000 0.288 92 G C -2.437 172.607 174.900 0.241 0.000 1.286 92 G CA -1.100 44.116 45.100 0.193 0.000 0.865 92 G HN 0.700 nan 8.290 nan 0.000 0.506 93 L N 0.690 121.959 121.223 0.076 0.000 2.265 93 L HA 0.711 5.050 4.340 -0.001 0.000 0.288 93 L C -1.055 175.738 176.870 -0.129 0.000 1.058 93 L CA -0.639 54.180 54.840 -0.034 0.000 0.809 93 L CB 0.399 42.340 42.059 -0.198 0.000 1.179 93 L HN 0.484 nan 8.230 nan 0.000 0.429 94 Y N 4.692 124.900 120.300 -0.154 0.000 2.331 94 Y HA 0.448 4.997 4.550 -0.001 0.000 0.338 94 Y C -0.878 175.125 175.900 0.171 0.000 0.976 94 Y CA -0.469 57.679 58.100 0.079 0.000 1.137 94 Y CB 1.095 39.621 38.460 0.111 0.000 1.172 94 Y HN 0.439 nan 8.280 nan 0.000 0.478 95 Y N 2.157 122.774 120.300 0.528 0.000 2.377 95 Y HA 0.487 5.036 4.550 -0.001 0.000 0.339 95 Y C 0.194 176.110 175.900 0.026 0.000 1.011 95 Y CA -1.497 56.806 58.100 0.339 0.000 1.093 95 Y CB 1.106 39.801 38.460 0.392 0.000 1.201 95 Y HN 0.638 nan 8.280 nan 0.000 0.455 96 c N 0.908 119.398 118.600 -0.184 0.000 2.358 96 c HA 1.000 5.569 4.570 -0.001 0.000 0.342 96 c C 0.015 173.896 174.090 -0.349 0.000 1.234 96 c CA -0.769 55.146 56.329 -0.689 0.000 1.969 96 c CB -0.029 41.859 42.510 -1.036 0.000 2.346 96 c HN 1.009 nan 8.230 nan 0.000 0.525 97 A N 3.253 125.802 122.820 -0.452 0.000 2.455 97 A HA 0.770 5.089 4.320 -0.001 0.000 0.300 97 A C -0.471 176.913 177.584 -0.333 0.000 1.040 97 A CA -0.641 51.053 52.037 -0.571 0.000 0.697 97 A CB 0.963 19.201 19.000 -1.270 0.000 1.265 97 A HN 1.003 nan 8.150 nan 0.000 0.407 98 R N 1.155 121.488 120.500 -0.279 0.000 2.389 98 R HA 0.221 4.560 4.340 -0.001 0.000 0.295 98 R C -0.849 175.421 176.300 -0.050 0.000 1.075 98 R CA -0.162 55.828 56.100 -0.184 0.000 1.005 98 R CB 0.416 30.521 30.300 -0.325 0.000 0.987 98 R HN 0.800 nan 8.270 nan 0.000 0.452 99 D N 2.415 122.889 120.400 0.123 0.000 2.348 99 D HA 0.155 4.795 4.640 -0.001 0.000 0.253 99 D C 0.020 176.434 176.300 0.189 0.000 1.161 99 D CA 0.255 54.398 54.000 0.238 0.000 0.876 99 D CB 0.976 41.972 40.800 0.328 0.000 1.160 99 D HN 0.603 nan 8.370 nan 0.000 0.459 100 G N 3.384 112.264 108.800 0.135 0.000 2.414 100 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.236 100 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.236 100 G C 0.073 175.063 174.900 0.149 0.000 1.293 100 G CA -0.435 44.749 45.100 0.139 0.000 0.869 100 G HN 0.581 nan 8.290 nan 0.000 0.556 101 K N 1.055 121.540 120.400 0.141 0.000 2.436 101 K HA 0.148 4.467 4.320 -0.001 0.000 0.282 101 K C 0.786 177.375 176.600 -0.019 0.000 1.044 101 K CA -0.377 55.897 56.287 -0.023 0.000 1.028 101 K CB -0.256 32.189 32.500 -0.092 0.000 0.919 101 K HN 0.667 nan 8.250 nan 0.000 0.474 102 c N 1.671 120.244 118.600 -0.044 0.000 2.325 102 c HA 0.632 5.201 4.570 -0.001 0.000 0.370 102 c C 1.653 175.715 174.090 -0.048 0.000 1.217 102 c CA -0.498 55.814 56.329 -0.027 0.000 2.254 102 c CB 0.588 43.092 42.510 -0.010 0.000 2.282 102 c HN 0.907 nan 8.230 nan 0.000 0.564 103 G N 0.186 108.967 108.800 -0.031 0.000 2.441 103 G HA2 0.285 4.244 3.960 -0.001 0.000 0.212 103 G HA3 0.285 4.244 3.960 -0.001 0.000 0.212 103 G C 1.438 176.317 174.900 -0.036 0.000 1.164 103 G CA 0.807 45.888 45.100 -0.032 0.000 0.811 103 G HN 1.148 nan 8.290 nan 0.000 0.535 104 G N -0.394 108.386 108.800 -0.033 0.000 2.511 104 G HA2 0.334 4.293 3.960 -0.001 0.000 0.217 104 G HA3 0.334 4.293 3.960 -0.001 0.000 0.217 104 G C 1.300 176.174 174.900 -0.043 0.000 1.133 104 G CA 1.041 46.121 45.100 -0.032 0.000 0.792 104 G HN 1.467 nan 8.290 nan 0.000 0.539 105 G N -0.653 108.110 108.800 -0.061 0.000 2.307 105 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.210 105 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.210 105 G C 0.639 175.482 174.900 -0.095 0.000 1.005 105 G CA 0.003 45.057 45.100 -0.075 0.000 0.634 105 G HN 0.481 nan 8.290 nan 0.000 0.496 106 R N 0.915 121.365 120.500 -0.085 0.000 2.748 106 R HA 0.539 4.878 4.340 -0.001 0.000 0.283 106 R C -0.072 176.163 176.300 -0.108 0.000 1.507 106 R CA 0.343 56.381 56.100 -0.103 0.000 1.666 106 R CB 0.328 30.592 30.300 -0.060 0.000 1.237 106 R HN 0.752 nan 8.270 nan 0.000 0.633 107 c N -1.804 116.690 118.600 -0.177 0.000 3.291 107 c HA 0.728 5.298 4.570 -0.001 0.000 0.316 107 c C -1.298 172.653 174.090 -0.230 0.000 1.391 107 c CA -1.186 55.072 56.329 -0.120 0.000 1.394 107 c CB 1.339 43.816 42.510 -0.055 0.000 1.744 107 c HN 0.508 nan 8.230 nan 0.000 0.461 108 Y N -0.186 120.104 120.300 -0.015 0.000 2.588 108 Y HA 0.581 5.130 4.550 -0.001 0.000 0.343 108 Y C 1.194 177.097 175.900 0.005 0.000 1.065 108 Y CA -0.016 58.081 58.100 -0.004 0.000 1.038 108 Y CB 2.445 40.905 38.460 -0.000 0.000 1.297 108 Y HN 0.860 nan 8.280 nan 0.000 0.467 109 S N -0.640 115.188 115.700 0.213 0.000 2.497 109 S HA 0.289 4.758 4.470 -0.001 0.000 0.221 109 S C 1.481 176.130 174.600 0.083 0.000 1.037 109 S CA 0.466 58.734 58.200 0.114 0.000 0.920 109 S CB 0.291 63.541 63.200 0.084 0.000 0.800 109 S HN 1.650 nan 8.310 nan 0.000 0.505 110 G N 1.095 109.968 108.800 0.122 0.000 2.143 110 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.248 110 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.248 110 G C -0.254 174.601 174.900 -0.076 0.000 0.991 110 G CA 0.514 45.617 45.100 0.006 0.000 0.689 110 G HN 0.715 nan 8.290 nan 0.000 0.522 111 L N 0.246 121.456 121.223 -0.022 0.000 2.341 111 L HA 0.753 5.092 4.340 -0.001 0.000 0.278 111 L C -0.416 176.405 176.870 -0.082 0.000 1.005 111 L CA -1.309 53.501 54.840 -0.051 0.000 0.818 111 L CB 1.123 43.179 42.059 -0.006 0.000 1.259 111 L HN -0.042 nan 8.230 nan 0.000 0.418 112 L N 5.180 126.325 121.223 -0.129 0.000 2.314 112 L HA 0.253 4.592 4.340 -0.001 0.000 0.275 112 L C 0.858 177.696 176.870 -0.053 0.000 1.068 112 L CA -0.109 54.590 54.840 -0.236 0.000 0.894 112 L CB 0.545 42.282 42.059 -0.537 0.000 1.275 112 L HN 0.647 nan 8.230 nan 0.000 0.432 113 D N 1.198 121.559 120.400 -0.064 0.000 2.183 113 D HA -0.155 4.484 4.640 -0.001 0.000 0.203 113 D C -0.051 176.100 176.300 -0.249 0.000 0.969 113 D CA 1.063 55.008 54.000 -0.091 0.000 0.842 113 D CB 0.036 40.817 40.800 -0.032 0.000 0.957 113 D HN 0.278 nan 8.370 nan 0.000 0.484 114 Y N -1.540 118.735 120.300 -0.042 0.000 2.457 114 Y HA 0.417 4.966 4.550 -0.001 0.000 0.343 114 Y C -0.914 175.007 175.900 0.035 0.000 0.994 114 Y CA -1.259 56.870 58.100 0.048 0.000 1.031 114 Y CB 1.516 39.902 38.460 -0.123 0.000 1.246 114 Y HN -0.224 nan 8.280 nan 0.000 0.449 115 W N 0.972 122.292 121.300 0.034 0.000 2.799 115 W HA 0.756 5.416 4.660 -0.001 0.000 0.349 115 W C 0.321 176.883 176.519 0.071 0.000 1.100 115 W CA -1.308 56.043 57.345 0.010 0.000 1.174 115 W CB 1.117 30.526 29.460 -0.084 0.000 1.427 115 W HN 0.654 nan 8.180 nan 0.000 0.547 116 G N -0.137 108.883 108.800 0.367 0.000 2.537 116 G HA2 0.261 4.220 3.960 -0.001 0.000 0.297 116 G HA3 0.261 4.220 3.960 -0.001 0.000 0.297 116 G C 0.015 175.158 174.900 0.406 0.000 1.310 116 G CA -0.402 44.882 45.100 0.306 0.000 1.027 116 G HN 0.548 nan 8.290 nan 0.000 0.505 117 Q N -1.062 118.932 119.800 0.323 0.000 2.376 117 Q HA 0.289 4.628 4.340 -0.001 0.000 0.206 117 Q C 1.011 177.210 176.000 0.333 0.000 0.921 117 Q CA 0.651 56.648 55.803 0.323 0.000 0.911 117 Q CB 0.411 29.266 28.738 0.195 0.000 1.032 117 Q HN 1.002 nan 8.270 nan 0.000 0.510 118 G N 0.554 109.510 108.800 0.260 0.000 2.650 118 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.686 118 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.686 118 G C -0.809 174.132 174.900 0.068 0.000 1.205 118 G CA -0.317 44.807 45.100 0.040 0.000 0.781 118 G HN 0.022 nan 8.290 nan 0.000 0.648 119 T N 1.037 115.648 114.554 0.095 0.000 2.861 119 T HA 0.605 4.954 4.350 -0.001 0.000 0.287 119 T C 0.212 174.945 174.700 0.054 0.000 1.003 119 T CA -0.404 61.741 62.100 0.075 0.000 0.977 119 T CB 1.210 70.131 68.868 0.089 0.000 0.996 119 T HN 0.937 nan 8.240 nan 0.000 0.448 120 M N 5.133 124.746 119.600 0.023 0.000 2.185 120 M HA 0.506 4.986 4.480 -0.001 0.000 0.357 120 M C -1.213 175.089 176.300 0.003 0.000 1.260 120 M CA -0.258 55.060 55.300 0.029 0.000 1.124 120 M CB 0.518 33.123 32.600 0.008 0.000 1.600 120 M HN 0.343 nan 8.290 nan 0.000 0.467 121 V N 4.926 124.867 119.914 0.044 0.000 2.409 121 V HA 0.563 4.682 4.120 -0.001 0.000 0.291 121 V C -0.326 175.811 176.094 0.072 0.000 1.020 121 V CA -0.596 61.694 62.300 -0.016 0.000 0.848 121 V CB 1.838 33.568 31.823 -0.156 0.000 0.990 121 V HN 0.896 nan 8.190 nan 0.000 0.430 122 T N 4.396 118.986 114.554 0.061 0.000 2.807 122 T HA 0.653 5.002 4.350 -0.001 0.000 0.279 122 T C -0.602 174.185 174.700 0.145 0.000 0.993 122 T CA -0.445 61.724 62.100 0.116 0.000 0.970 122 T CB 1.789 70.707 68.868 0.084 0.000 0.950 122 T HN 0.325 nan 8.240 nan 0.000 0.441 123 V N 2.670 122.685 119.914 0.168 0.000 2.443 123 V HA 0.816 4.936 4.120 -0.001 0.000 0.293 123 V C -0.304 175.882 176.094 0.154 0.000 1.021 123 V CA -0.480 61.907 62.300 0.145 0.000 0.848 123 V CB 1.552 33.443 31.823 0.114 0.000 0.998 123 V HN 0.942 nan 8.190 nan 0.000 0.424 124 S N 2.434 118.220 115.700 0.144 0.000 2.558 124 S HA 0.357 4.826 4.470 -0.001 0.000 0.277 124 S C 0.713 175.295 174.600 -0.030 0.000 1.143 124 S CA 0.164 58.390 58.200 0.044 0.000 0.865 124 S CB 2.070 65.297 63.200 0.045 0.000 1.102 124 S HN 0.856 nan 8.310 nan 0.000 0.454 125 S N 2.069 117.706 115.700 -0.105 0.000 2.496 125 S HA 0.362 4.832 4.470 -0.001 0.000 0.224 125 S C 1.045 175.540 174.600 -0.175 0.000 0.996 125 S CA 0.319 58.462 58.200 -0.096 0.000 0.927 125 S CB -0.427 62.727 63.200 -0.077 0.000 0.774 125 S HN 1.207 nan 8.310 nan 0.000 0.524 126 A N 1.819 124.396 122.820 -0.404 0.000 2.520 126 A HA 0.479 4.798 4.320 -0.001 0.000 0.235 126 A C 0.470 177.836 177.584 -0.364 0.000 1.065 126 A CA -0.120 51.556 52.037 -0.601 0.000 0.764 126 A CB 0.056 18.258 19.000 -1.330 0.000 1.002 126 A HN 0.323 nan 8.150 nan 0.000 0.502 127 S N 0.247 115.877 115.700 -0.116 0.000 2.565 127 S HA 0.526 4.996 4.470 -0.001 0.000 0.290 127 S C -0.244 174.622 174.600 0.444 0.000 1.150 127 S CA -0.280 58.036 58.200 0.193 0.000 1.058 127 S CB 0.463 63.740 63.200 0.128 0.000 1.032 127 S HN 0.457 nan 8.310 nan 0.000 0.510 128 F N 2.438 122.599 119.950 0.353 0.000 2.608 128 F HA 0.178 4.705 4.527 -0.001 0.000 0.380 128 F C 0.714 176.701 175.800 0.312 0.000 1.083 128 F CA 0.470 58.725 58.000 0.424 0.000 1.266 128 F CB 0.470 39.617 39.000 0.246 0.000 1.076 128 F HN 0.387 nan 8.300 nan 0.000 0.574 129 K N 2.430 123.129 120.400 0.498 0.000 2.542 129 K HA 0.552 4.871 4.320 -0.001 0.000 0.259 129 K C -0.710 176.083 176.600 0.322 0.000 0.932 129 K CA -0.717 55.780 56.287 0.350 0.000 0.820 129 K CB 1.747 34.396 32.500 0.249 0.000 1.345 129 K HN 0.613 nan 8.250 nan 0.000 0.432 130 G N 3.150 112.096 108.800 0.243 0.000 2.444 130 G HA2 0.442 4.401 3.960 -0.001 0.000 0.268 130 G HA3 0.442 4.401 3.960 -0.001 0.000 0.268 130 G C -2.400 172.535 174.900 0.057 0.000 1.203 130 G CA -1.218 43.979 45.100 0.163 0.000 0.835 130 G HN 0.505 nan 8.290 nan 0.000 0.543 131 P HA 0.303 nan 4.420 nan 0.000 0.278 131 P C -0.485 176.779 177.300 -0.059 0.000 1.266 131 P CA -0.480 62.620 63.100 0.001 0.000 0.807 131 P CB 1.519 33.187 31.700 -0.052 0.000 1.094 132 S N -0.278 115.371 115.700 -0.084 0.000 2.462 132 S HA 0.407 4.876 4.470 -0.001 0.000 0.294 132 S C -0.194 174.095 174.600 -0.517 0.000 1.144 132 S CA -0.590 57.439 58.200 -0.286 0.000 1.088 132 S CB 0.763 63.842 63.200 -0.201 0.000 1.009 132 S HN 0.176 nan 8.310 nan 0.000 0.484 133 V N 4.513 124.039 119.914 -0.646 0.000 2.417 133 V HA 0.572 4.691 4.120 -0.001 0.000 0.291 133 V C -1.079 174.563 176.094 -0.754 0.000 1.024 133 V CA -0.520 61.456 62.300 -0.540 0.000 0.861 133 V CB 0.504 32.156 31.823 -0.284 0.000 0.985 133 V HN 0.730 nan 8.190 nan 0.000 0.436 134 F N 5.661 125.630 119.950 0.032 0.000 2.563 134 F HA 0.677 5.203 4.527 -0.001 0.000 0.316 134 F C -2.333 173.503 175.800 0.060 0.000 1.076 134 F CA -2.808 55.217 58.000 0.042 0.000 0.921 134 F CB 2.269 41.297 39.000 0.045 0.000 1.209 134 F HN 0.264 nan 8.300 nan 0.000 0.462 135 P HA 0.388 nan 4.420 nan 0.000 0.282 135 P C -1.145 176.272 177.300 0.195 0.000 1.249 135 P CA -0.290 62.939 63.100 0.215 0.000 0.806 135 P CB 1.552 33.359 31.700 0.178 0.000 0.984 136 L N 1.872 123.209 121.223 0.189 0.000 2.318 136 L HA 0.536 4.876 4.340 -0.001 0.000 0.277 136 L C 0.809 177.749 176.870 0.116 0.000 1.008 136 L CA -0.779 54.145 54.840 0.140 0.000 0.846 136 L CB 1.391 43.536 42.059 0.144 0.000 1.220 136 L HN 0.367 nan 8.230 nan 0.000 0.423 148 A N 2.448 125.238 122.820 -0.050 0.000 2.486 148 A HA 1.102 5.421 4.320 -0.001 0.000 0.289 148 A C -0.591 176.931 177.584 -0.104 0.000 1.176 148 A CA -0.355 51.646 52.037 -0.061 0.000 0.757 148 A CB 1.546 20.515 19.000 -0.052 0.000 1.337 148 A HN 1.946 nan 8.150 nan 0.000 0.423 149 A N -0.302 122.456 122.820 -0.103 0.000 2.549 149 A HA 0.783 5.102 4.320 -0.001 0.000 0.297 149 A C -1.265 176.239 177.584 -0.132 0.000 1.061 149 A CA -0.414 51.542 52.037 -0.136 0.000 0.690 149 A CB 0.946 19.902 19.000 -0.072 0.000 1.287 149 A HN 1.934 nan 8.150 nan 0.000 0.402 150 L N -0.893 120.208 121.223 -0.203 0.000 2.502 150 L HA 1.092 5.432 4.340 -0.001 0.000 0.253 150 L C 0.194 177.013 176.870 -0.086 0.000 1.070 150 L CA -0.207 54.564 54.840 -0.116 0.000 0.871 150 L CB 0.995 42.994 42.059 -0.101 0.000 1.487 150 L HN 1.568 nan 8.230 nan 0.000 0.408 151 G N -1.755 107.143 108.800 0.163 0.000 2.488 151 G HA2 0.573 4.532 3.960 -0.001 0.000 0.301 151 G HA3 0.573 4.532 3.960 -0.001 0.000 0.301 151 G C -2.114 173.077 174.900 0.485 0.000 1.339 151 G CA -0.474 44.874 45.100 0.412 0.000 0.803 151 G HN 0.771 nan 8.290 nan 0.000 0.482 152 c N -0.108 118.769 118.600 0.460 0.000 2.498 152 c HA 0.732 5.301 4.570 -0.001 0.000 0.316 152 c C 0.049 174.269 174.090 0.217 0.000 1.209 152 c CA -0.489 55.984 56.329 0.241 0.000 1.518 152 c CB 0.778 43.306 42.510 0.031 0.000 2.147 152 c HN 0.731 nan 8.230 nan 0.000 0.483 153 L N 3.729 125.074 121.223 0.204 0.000 2.264 153 L HA 0.624 4.963 4.340 -0.001 0.000 0.289 153 L C -0.849 176.119 176.870 0.163 0.000 1.044 153 L CA -0.127 54.844 54.840 0.218 0.000 0.807 153 L CB 0.873 43.106 42.059 0.290 0.000 1.192 153 L HN 0.497 nan 8.230 nan 0.000 0.425 154 V N 5.747 125.753 119.914 0.154 0.000 2.311 154 V HA 0.351 4.470 4.120 -0.001 0.000 0.275 154 V C -0.093 176.139 176.094 0.230 0.000 1.022 154 V CA -0.580 61.789 62.300 0.116 0.000 0.830 154 V CB 1.297 33.151 31.823 0.052 0.000 1.012 154 V HN 0.629 nan 8.190 nan 0.000 0.452 155 K N 3.133 123.644 120.400 0.186 0.000 2.292 155 K HA 0.442 4.761 4.320 -0.001 0.000 0.257 155 K C -0.756 175.955 176.600 0.185 0.000 0.940 155 K CA -0.530 55.883 56.287 0.209 0.000 0.811 155 K CB 0.992 33.646 32.500 0.257 0.000 1.120 155 K HN 0.670 nan 8.250 nan 0.000 0.428 156 D N 2.466 122.935 120.400 0.115 0.000 2.778 156 D HA -0.205 4.434 4.640 -0.001 0.000 0.246 156 D C -1.156 175.196 176.300 0.087 0.000 1.107 156 D CA 1.145 55.174 54.000 0.049 0.000 0.732 156 D CB -1.238 39.606 40.800 0.073 0.000 1.055 156 D HN 0.491 nan 8.370 nan 0.000 0.429 157 Y N -1.529 118.801 120.300 0.049 0.000 2.630 157 Y HA 0.814 5.363 4.550 -0.001 0.000 0.337 157 Y C -0.900 175.125 175.900 0.209 0.000 1.051 157 Y CA -1.737 56.355 58.100 -0.012 0.000 1.121 157 Y CB 1.502 39.736 38.460 -0.377 0.000 1.299 157 Y HN -0.039 nan 8.280 nan 0.000 0.498 158 F N 3.286 123.357 119.950 0.202 0.000 2.623 158 F HA 0.660 5.186 4.527 -0.001 0.000 0.323 158 F C -3.190 172.645 175.800 0.058 0.000 1.158 158 F CA -1.947 56.155 58.000 0.169 0.000 1.030 158 F CB 2.380 41.417 39.000 0.062 0.000 1.280 158 F HN 0.443 nan 8.300 nan 0.000 0.474 159 P HA 0.307 nan 4.420 nan 0.000 0.330 159 P C -1.129 176.044 177.300 -0.212 0.000 1.274 159 P CA -0.388 62.121 63.100 -0.984 0.000 0.802 159 P CB 1.613 32.364 31.700 -1.582 0.000 1.384 160 E N 0.401 120.355 120.200 -0.411 0.000 2.383 160 E HA 0.271 4.621 4.350 -0.001 0.000 0.264 160 E C -1.755 174.720 176.600 -0.207 0.000 1.050 160 E CA -0.879 55.356 56.400 -0.275 0.000 0.896 160 E CB 0.077 29.504 29.700 -0.455 0.000 0.982 160 E HN 0.409 nan 8.360 nan 0.000 0.424 161 P HA 0.368 nan 4.420 nan 0.000 0.291 161 P C -0.978 176.275 177.300 -0.079 0.000 1.304 161 P CA -0.640 62.404 63.100 -0.095 0.000 0.929 161 P CB 1.567 33.215 31.700 -0.087 0.000 1.317 162 V N -3.098 116.730 119.914 -0.144 0.000 2.960 162 V HA 0.927 5.046 4.120 -0.001 0.000 0.315 162 V C -0.331 175.693 176.094 -0.117 0.000 1.087 162 V CA -0.654 61.535 62.300 -0.185 0.000 0.982 162 V CB 1.266 32.840 31.823 -0.416 0.000 1.039 162 V HN 0.860 nan 8.190 nan 0.000 0.437 163 T N -0.280 114.212 114.554 -0.103 0.000 2.907 163 T HA 0.847 5.196 4.350 -0.001 0.000 0.292 163 T C -0.888 173.760 174.700 -0.087 0.000 1.043 163 T CA -0.744 61.313 62.100 -0.070 0.000 1.003 163 T CB 1.699 70.534 68.868 -0.055 0.000 1.084 163 T HN 1.163 nan 8.240 nan 0.000 0.483 164 V N 1.638 121.514 119.914 -0.062 0.000 2.569 164 V HA 0.641 4.761 4.120 -0.001 0.000 0.301 164 V C -0.194 175.855 176.094 -0.075 0.000 1.044 164 V CA -0.737 61.496 62.300 -0.110 0.000 0.874 164 V CB 1.679 33.454 31.823 -0.080 0.000 1.002 164 V HN 1.104 nan 8.190 nan 0.000 0.424 165 S N 2.524 118.137 115.700 -0.146 0.000 2.621 165 S HA 0.735 5.204 4.470 -0.001 0.000 0.302 165 S C -1.411 173.085 174.600 -0.173 0.000 1.093 165 S CA -0.525 57.646 58.200 -0.047 0.000 1.017 165 S CB 1.579 64.760 63.200 -0.033 0.000 1.077 165 S HN 0.633 nan 8.310 nan 0.000 0.517 166 W N 1.663 122.969 121.300 0.011 0.000 2.573 166 W HA 0.437 5.096 4.660 -0.001 0.000 0.326 166 W C 0.086 176.631 176.519 0.043 0.000 1.049 166 W CA -0.491 56.875 57.345 0.036 0.000 1.220 166 W CB 0.511 29.995 29.460 0.039 0.000 1.373 166 W HN 0.643 nan 8.180 nan 0.000 0.507 167 N N 2.182 121.032 118.700 0.251 0.000 2.698 167 N HA -0.256 4.484 4.740 -0.001 0.000 0.258 167 N C 0.259 175.817 175.510 0.081 0.000 0.978 167 N CA 1.769 54.910 53.050 0.150 0.000 0.777 167 N CB -1.561 37.030 38.487 0.174 0.000 0.907 167 N HN 0.572 nan 8.380 nan 0.000 0.543 168 S N -3.550 112.172 115.700 0.036 0.000 3.476 168 S HA -0.179 4.290 4.470 -0.001 0.000 0.309 168 S C 1.372 175.987 174.600 0.025 0.000 1.222 168 S CA 1.882 60.090 58.200 0.013 0.000 0.922 168 S CB -1.532 61.671 63.200 0.005 0.000 1.023 168 S HN 1.591 nan 8.310 nan 0.000 0.591 169 G N -0.535 108.295 108.800 0.051 0.000 2.253 169 G HA2 0.009 3.968 3.960 -0.001 0.000 0.209 169 G HA3 0.009 3.968 3.960 -0.001 0.000 0.209 169 G C 0.861 175.795 174.900 0.057 0.000 0.997 169 G CA 0.902 46.031 45.100 0.049 0.000 0.640 169 G HN 1.557 nan 8.290 nan 0.000 0.496 170 A N -0.346 122.512 122.820 0.064 0.000 1.873 170 A HA 0.513 4.833 4.320 -0.001 0.000 0.215 170 A C 1.330 178.958 177.584 0.072 0.000 1.186 170 A CA 1.734 53.806 52.037 0.058 0.000 0.616 170 A CB -0.141 18.890 19.000 0.053 0.000 0.823 170 A HN 1.303 nan 8.150 nan 0.000 0.442 171 L N 0.107 121.400 121.223 0.116 0.000 2.283 171 L HA 0.471 4.811 4.340 -0.001 0.000 0.287 171 L C 0.721 177.654 176.870 0.104 0.000 1.073 171 L CA 1.022 55.938 54.840 0.126 0.000 0.822 171 L CB 0.789 42.979 42.059 0.218 0.000 1.186 171 L HN 0.137 nan 8.230 nan 0.000 0.436 172 T N 1.288 115.866 114.554 0.039 0.000 2.992 172 T HA 0.184 4.533 4.350 -0.001 0.000 0.255 172 T C 0.418 175.089 174.700 -0.047 0.000 0.938 172 T CA 0.111 62.218 62.100 0.012 0.000 0.895 172 T CB 0.246 69.122 68.868 0.014 0.000 1.221 172 T HN 0.518 nan 8.240 nan 0.000 0.512 173 S N 0.717 116.381 115.700 -0.060 0.000 2.474 173 S HA 0.480 4.949 4.470 -0.001 0.000 0.276 173 S C 1.116 175.619 174.600 -0.161 0.000 1.227 173 S CA 0.537 58.680 58.200 -0.095 0.000 1.050 173 S CB 0.521 63.684 63.200 -0.062 0.000 0.939 173 S HN 0.745 nan 8.310 nan 0.000 0.490 174 G N 2.852 111.522 108.800 -0.217 0.000 2.160 174 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.251 174 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.251 174 G C 0.060 174.695 174.900 -0.442 0.000 1.008 174 G CA 0.096 45.006 45.100 -0.316 0.000 0.724 174 G HN 0.724 nan 8.290 nan 0.000 0.514 175 V N -0.024 119.645 119.914 -0.408 0.000 2.649 175 V HA 0.521 4.640 4.120 -0.001 0.000 0.292 175 V C 0.423 176.242 176.094 -0.457 0.000 1.055 175 V CA -0.180 61.903 62.300 -0.362 0.000 1.023 175 V CB 1.351 33.083 31.823 -0.152 0.000 0.992 175 V HN 0.425 nan 8.190 nan 0.000 0.480 176 H N 1.236 120.207 119.070 -0.165 0.000 2.970 176 H HA 0.377 4.933 4.556 -0.001 0.000 0.315 176 H C -0.508 174.631 175.328 -0.315 0.000 0.992 176 H CA -0.432 55.442 56.048 -0.290 0.000 1.363 176 H CB 1.304 30.825 29.762 -0.402 0.000 1.532 176 H HN 0.655 nan 8.280 nan 0.000 0.514 177 T N 4.574 119.070 114.554 -0.097 0.000 2.753 177 T HA 0.207 4.556 4.350 -0.001 0.000 0.297 177 T C -0.081 174.542 174.700 -0.129 0.000 0.981 177 T CA -0.513 61.576 62.100 -0.018 0.000 0.956 177 T CB -0.022 68.886 68.868 0.067 0.000 0.936 177 T HN 0.208 nan 8.240 nan 0.000 0.463 178 F N 3.868 123.892 119.950 0.123 0.000 2.418 178 F HA 0.361 4.887 4.527 -0.002 0.000 0.341 178 F C -1.686 174.169 175.800 0.092 0.000 1.120 178 F CA -2.314 55.741 58.000 0.092 0.000 1.232 178 F CB 0.086 39.136 39.000 0.082 0.000 1.175 178 F HN 0.327 nan 8.300 nan 0.000 0.569 179 P HA 0.159 nan 4.420 nan 0.000 0.268 179 P C -0.896 176.535 177.300 0.219 0.000 1.204 179 P CA -0.201 63.014 63.100 0.193 0.000 0.768 179 P CB 0.571 32.367 31.700 0.161 0.000 0.842 180 A N 3.124 126.066 122.820 0.203 0.000 2.445 180 A HA 0.307 4.627 4.320 -0.001 0.000 0.242 180 A C -0.144 177.580 177.584 0.234 0.000 1.075 180 A CA -0.012 52.170 52.037 0.241 0.000 0.777 180 A CB 0.064 19.226 19.000 0.270 0.000 1.013 180 A HN 0.387 nan 8.150 nan 0.000 0.493 181 V N 2.958 122.986 119.914 0.190 0.000 2.417 181 V HA 0.305 4.424 4.120 -0.001 0.000 0.291 181 V C -0.220 175.901 176.094 0.044 0.000 1.024 181 V CA -0.510 61.859 62.300 0.114 0.000 0.861 181 V CB 1.310 33.164 31.823 0.053 0.000 0.985 181 V HN 0.804 nan 8.190 nan 0.000 0.436 182 L N 5.599 126.799 121.223 -0.037 0.000 2.313 182 L HA 0.423 4.762 4.340 -0.001 0.000 0.282 182 L C 0.230 176.979 176.870 -0.203 0.000 1.092 182 L CA 0.641 55.291 54.840 -0.317 0.000 0.831 182 L CB 0.938 42.777 42.059 -0.366 0.000 1.159 182 L HN 0.710 nan 8.230 nan 0.000 0.442 183 Q N 1.853 121.515 119.800 -0.229 0.000 2.237 183 Q HA 0.316 4.655 4.340 -0.001 0.000 0.219 183 Q C 1.228 177.142 176.000 -0.144 0.000 0.999 183 Q CA 0.179 55.895 55.803 -0.144 0.000 0.959 183 Q CB 1.161 29.828 28.738 -0.118 0.000 1.173 183 Q HN 0.790 nan 8.270 nan 0.000 0.527 184 S N -0.543 115.097 115.700 -0.100 0.000 2.474 184 S HA -0.162 4.308 4.470 -0.001 0.000 0.235 184 S C 1.708 176.250 174.600 -0.096 0.000 0.997 184 S CA 0.954 59.102 58.200 -0.087 0.000 0.949 184 S CB -0.285 62.879 63.200 -0.060 0.000 0.766 184 S HN 0.679 nan 8.310 nan 0.000 0.517 185 S N 1.082 116.719 115.700 -0.104 0.000 2.481 185 S HA 0.297 4.767 4.470 -0.001 0.000 0.231 185 S C 1.782 176.290 174.600 -0.153 0.000 0.996 185 S CA 0.728 58.864 58.200 -0.106 0.000 0.942 185 S CB -0.621 62.527 63.200 -0.087 0.000 0.768 185 S HN 1.053 nan 8.310 nan 0.000 0.520 186 G N 0.525 109.206 108.800 -0.198 0.000 2.195 186 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.246 186 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.246 186 G C -0.029 174.686 174.900 -0.309 0.000 0.984 186 G CA 0.220 45.158 45.100 -0.268 0.000 0.633 186 G HN 0.526 nan 8.290 nan 0.000 0.525 187 L N -0.382 120.693 121.223 -0.246 0.000 2.416 187 L HA 0.716 5.055 4.340 -0.001 0.000 0.262 187 L C 0.513 177.149 176.870 -0.390 0.000 1.093 187 L CA -1.275 53.446 54.840 -0.197 0.000 0.801 187 L CB 0.664 42.666 42.059 -0.095 0.000 1.191 187 L HN 0.078 nan 8.230 nan 0.000 0.459 188 Y N -0.594 119.447 120.300 -0.431 0.000 2.528 188 Y HA 0.508 5.057 4.550 -0.001 0.000 0.335 188 Y C 0.122 175.681 175.900 -0.569 0.000 1.093 188 Y CA -0.401 57.350 58.100 -0.582 0.000 1.134 188 Y CB 2.210 40.068 38.460 -1.002 0.000 1.253 188 Y HN 0.441 nan 8.280 nan 0.000 0.478 189 S N 1.957 117.631 115.700 -0.043 0.000 2.541 189 S HA 0.817 5.287 4.470 -0.001 0.000 0.271 189 S C -1.666 173.062 174.600 0.213 0.000 1.133 189 S CA -0.769 57.502 58.200 0.118 0.000 0.876 189 S CB 1.856 65.111 63.200 0.090 0.000 1.105 189 S HN 0.546 nan 8.310 nan 0.000 0.470 190 L N -1.080 120.305 121.223 0.271 0.000 2.630 190 L HA 0.972 5.311 4.340 -0.001 0.000 0.258 190 L C -0.743 176.267 176.870 0.233 0.000 1.072 190 L CA -0.576 54.413 54.840 0.249 0.000 0.885 190 L CB 1.479 43.711 42.059 0.287 0.000 1.502 190 L HN 0.477 nan 8.230 nan 0.000 0.406 191 S N -0.204 115.668 115.700 0.285 0.000 2.526 191 S HA 0.807 5.276 4.470 -0.001 0.000 0.293 191 S C -1.180 173.699 174.600 0.466 0.000 1.092 191 S CA -0.489 57.908 58.200 0.329 0.000 0.980 191 S CB 1.658 65.014 63.200 0.261 0.000 1.048 191 S HN 0.876 nan 8.310 nan 0.000 0.483 192 S N 2.364 118.304 115.700 0.401 0.000 2.532 192 S HA 0.803 5.272 4.470 -0.001 0.000 0.299 192 S C -0.711 174.173 174.600 0.473 0.000 1.105 192 S CA -0.552 57.898 58.200 0.417 0.000 1.018 192 S CB 0.673 64.126 63.200 0.422 0.000 1.021 192 S HN 0.807 nan 8.310 nan 0.000 0.483 193 V N 2.189 122.279 119.914 0.293 0.000 3.102 193 V HA 1.018 5.137 4.120 -0.001 0.000 0.312 193 V C -0.854 175.090 176.094 -0.250 0.000 1.135 193 V CA -0.702 61.648 62.300 0.082 0.000 1.022 193 V CB 1.519 33.453 31.823 0.186 0.000 1.056 193 V HN 0.803 nan 8.190 nan 0.000 0.436 194 V N 1.566 121.202 119.914 -0.463 0.000 2.969 194 V HA 0.745 4.864 4.120 -0.001 0.000 0.304 194 V C -0.155 175.692 176.094 -0.412 0.000 1.192 194 V CA 0.490 62.451 62.300 -0.565 0.000 0.962 194 V CB 2.678 33.893 31.823 -1.014 0.000 1.045 194 V HN 1.476 nan 8.190 nan 0.000 0.428 195 T N 3.508 117.885 114.554 -0.295 0.000 2.837 195 T HA 0.813 5.162 4.350 -0.001 0.000 0.285 195 T C -0.434 174.128 174.700 -0.230 0.000 0.984 195 T CA -0.340 61.630 62.100 -0.215 0.000 1.049 195 T CB 1.351 70.147 68.868 -0.120 0.000 0.947 195 T HN 1.549 nan 8.240 nan 0.000 0.472 196 V N -0.943 118.847 119.914 -0.207 0.000 2.971 196 V HA 0.712 4.831 4.120 -0.001 0.000 0.309 196 V C -3.011 173.038 176.094 -0.075 0.000 1.130 196 V CA -3.000 59.206 62.300 -0.158 0.000 0.964 196 V CB 1.953 33.613 31.823 -0.271 0.000 1.029 196 V HN 0.778 nan 8.190 nan 0.000 0.427 197 P HA 0.112 nan 4.420 nan 0.000 0.262 197 P C 0.904 178.215 177.300 0.017 0.000 1.199 197 P CA 0.393 63.493 63.100 0.001 0.000 0.763 197 P CB 1.197 32.908 31.700 0.019 0.000 0.790 198 S N 1.727 117.432 115.700 0.008 0.000 2.402 198 S HA -0.164 4.305 4.470 -0.001 0.000 0.233 198 S C 1.400 176.022 174.600 0.037 0.000 1.030 198 S CA 1.116 59.327 58.200 0.017 0.000 1.003 198 S CB -0.890 62.315 63.200 0.009 0.000 0.813 198 S HN 0.787 nan 8.310 nan 0.000 0.477 205 T N 3.513 117.817 114.554 -0.417 0.000 2.767 205 T HA 0.596 4.945 4.350 -0.001 0.000 0.288 205 T C -1.362 173.055 174.700 -0.472 0.000 0.963 205 T CA 0.054 61.953 62.100 -0.337 0.000 1.019 205 T CB 0.069 68.856 68.868 -0.135 0.000 0.923 205 T HN 0.359 nan 8.240 nan 0.000 0.468 206 Y N 3.574 123.946 120.300 0.120 0.000 2.341 206 Y HA 0.611 5.160 4.550 -0.001 0.000 0.338 206 Y C 0.036 176.076 175.900 0.234 0.000 0.965 206 Y CA -1.333 56.896 58.100 0.216 0.000 1.108 206 Y CB 1.111 39.715 38.460 0.241 0.000 1.180 206 Y HN 0.335 nan 8.280 nan 0.000 0.458 207 I N 3.488 124.296 120.570 0.396 0.000 2.534 207 I HA 0.264 4.434 4.170 -0.001 0.000 0.288 207 I C -0.610 175.399 176.117 -0.181 0.000 1.077 207 I CA -0.951 60.414 61.300 0.109 0.000 1.051 207 I CB 1.499 39.523 38.000 0.040 0.000 1.234 207 I HN 0.765 nan 8.210 nan 0.000 0.425 208 c N 3.819 122.064 118.600 -0.592 0.000 2.330 208 c HA 0.638 5.207 4.570 -0.001 0.000 0.344 208 c C -0.051 173.712 174.090 -0.545 0.000 1.273 208 c CA -0.827 54.826 56.329 -1.127 0.000 1.879 208 c CB -0.643 41.043 42.510 -1.373 0.000 2.376 208 c HN 0.801 nan 8.230 nan 0.000 0.534 209 N N 2.064 120.488 118.700 -0.461 0.000 2.457 209 N HA 0.553 5.293 4.740 -0.001 0.000 0.250 209 N C -0.974 174.389 175.510 -0.244 0.000 0.982 209 N CA -0.535 52.359 53.050 -0.260 0.000 0.941 209 N CB 1.603 39.988 38.487 -0.170 0.000 1.120 209 N HN 0.631 nan 8.380 nan 0.000 0.505 210 V N 2.027 121.820 119.914 -0.202 0.000 2.417 210 V HA 0.371 4.490 4.120 -0.001 0.000 0.291 210 V C -0.245 175.773 176.094 -0.126 0.000 1.024 210 V CA -0.807 61.388 62.300 -0.175 0.000 0.861 210 V CB 1.218 32.931 31.823 -0.183 0.000 0.985 210 V HN 0.696 nan 8.190 nan 0.000 0.436 211 N N 1.550 120.183 118.700 -0.111 0.000 2.399 211 N HA 0.375 5.114 4.740 -0.001 0.000 0.280 211 N C -0.852 174.626 175.510 -0.054 0.000 1.008 211 N CA -0.533 52.471 53.050 -0.077 0.000 0.894 211 N CB 0.983 39.426 38.487 -0.074 0.000 1.273 211 N HN 0.853 nan 8.380 nan 0.000 0.486 212 H N 3.569 122.542 119.070 -0.162 0.000 2.418 212 H HA 0.204 4.760 4.556 -0.001 0.000 0.238 212 H C 0.274 175.543 175.328 -0.099 0.000 1.403 212 H CA -0.270 55.668 56.048 -0.184 0.000 1.419 212 H CB 0.491 30.114 29.762 -0.231 0.000 1.463 212 H HN 0.574 nan 8.280 nan 0.000 0.515 213 K N 1.766 122.023 120.400 -0.238 0.000 2.059 213 K HA -0.144 4.175 4.320 -0.001 0.000 0.212 213 K C -0.950 175.501 176.600 -0.247 0.000 1.050 213 K CA 1.699 57.866 56.287 -0.199 0.000 0.927 213 K CB -0.704 31.715 32.500 -0.134 0.000 0.714 213 K HN 0.443 nan 8.250 nan 0.000 0.447 214 P HA -0.152 nan 4.420 nan 0.000 0.218 214 P C 0.859 178.171 177.300 0.020 0.000 1.146 214 P CA 1.515 64.501 63.100 -0.190 0.000 0.813 214 P CB 0.081 31.534 31.700 -0.411 0.000 0.778 215 S N -2.786 112.806 115.700 -0.180 0.000 2.602 215 S HA 0.115 4.585 4.470 -0.001 0.000 0.240 215 S C 0.669 175.310 174.600 0.069 0.000 0.992 215 S CA -0.487 57.786 58.200 0.122 0.000 0.971 215 S CB -1.242 62.155 63.200 0.329 0.000 0.855 215 S HN 0.154 nan 8.310 nan 0.000 0.481 216 N N 1.013 119.707 118.700 -0.010 0.000 2.716 216 N HA -0.152 4.588 4.740 -0.001 0.000 0.250 216 N C -1.258 174.262 175.510 0.017 0.000 1.033 216 N CA 0.983 54.029 53.050 -0.006 0.000 0.727 216 N CB -0.986 37.501 38.487 -0.000 0.000 0.950 216 N HN 0.515 nan 8.380 nan 0.000 0.541 217 T N 1.421 115.997 114.554 0.036 0.000 2.771 217 T HA 0.399 4.749 4.350 -0.001 0.000 0.281 217 T C -0.137 174.571 174.700 0.014 0.000 0.982 217 T CA -0.387 61.745 62.100 0.053 0.000 0.978 217 T CB 2.206 71.153 68.868 0.132 0.000 0.930 217 T HN 0.221 nan 8.240 nan 0.000 0.447 218 K N 2.829 123.221 120.400 -0.013 0.000 2.565 218 K HA 0.626 4.945 4.320 -0.001 0.000 0.249 218 K C -1.856 174.712 176.600 -0.053 0.000 0.958 218 K CA -0.604 55.659 56.287 -0.040 0.000 0.806 218 K CB 1.381 33.858 32.500 -0.038 0.000 1.194 218 K HN 0.399 nan 8.250 nan 0.000 0.434 219 V N 2.798 122.664 119.914 -0.079 0.000 2.638 219 V HA 0.353 4.473 4.120 -0.001 0.000 0.306 219 V C -1.280 174.746 176.094 -0.114 0.000 1.052 219 V CA -0.949 61.295 62.300 -0.093 0.000 0.885 219 V CB 2.046 33.800 31.823 -0.115 0.000 0.999 219 V HN 0.780 nan 8.190 nan 0.000 0.424 220 D N 2.896 123.238 120.400 -0.097 0.000 2.391 220 D HA 0.686 5.325 4.640 -0.001 0.000 0.245 220 D C -0.529 175.715 176.300 -0.093 0.000 1.069 220 D CA -0.471 53.465 54.000 -0.107 0.000 0.831 220 D CB 2.065 42.817 40.800 -0.081 0.000 1.204 220 D HN 0.385 nan 8.370 nan 0.000 0.503 221 K N 1.042 121.372 120.400 -0.116 0.000 2.378 221 K HA 0.361 4.680 4.320 -0.001 0.000 0.252 221 K C -0.910 175.678 176.600 -0.021 0.000 0.931 221 K CA -0.779 55.467 56.287 -0.069 0.000 0.794 221 K CB 1.480 33.933 32.500 -0.078 0.000 1.181 221 K HN 0.102 nan 8.250 nan 0.000 0.425 222 K N 2.988 123.403 120.400 0.026 0.000 2.276 222 K HA 0.304 4.623 4.320 -0.001 0.000 0.285 222 K C -1.080 175.591 176.600 0.118 0.000 1.062 222 K CA -0.526 55.806 56.287 0.076 0.000 0.918 222 K CB 0.731 33.269 32.500 0.062 0.000 1.055 222 K HN 0.330 nan 8.250 nan 0.000 0.477 223 V N 5.755 125.782 119.914 0.189 0.000 2.357 223 V HA 0.236 4.356 4.120 -0.001 0.000 0.284 223 V C -0.149 176.075 176.094 0.216 0.000 1.018 223 V CA -0.627 61.805 62.300 0.220 0.000 0.841 223 V CB 1.063 33.081 31.823 0.325 0.000 0.991 223 V HN 0.891 nan 8.190 nan 0.000 0.437 224 E N 0.000 120.294 120.200 0.157 0.000 2.725 224 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 224 E CA 0.000 56.484 56.400 0.140 0.000 0.976 224 E CB 0.000 29.763 29.700 0.105 0.000 0.812 224 E HN 0.000 nan 8.360 nan 0.000 0.440