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 3ndp_1_A DATA FIRST_RESID 5 DATA SEQUENCE LLRAVILGPP GSGKGTVCQR IAQNFGLQHL SSGHFLRENI KASTEVGEMA DATA SEQUENCE KQYIEKSLLV PDHVITRLMM SELENRRGQH WLLDGFPRTL GQAEALDKIC DATA SEQUENCE EVDLVISLNI PFETLKDRLS RRWIHPPSGR VYNLDFNPPH VHGIDDVTGE DATA SEQUENCE PLVQQEDXXX XXXXXXXXXX KDVAKPVIEL YKSRGVLHQF SGTETNKIWP DATA SEQUENCE YVYTLFSNKI TPIQSKEAYL EHHHHHH 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.834 176.870 -0.059 0.000 1.165 5 L CA 0.000 54.738 54.840 -0.170 0.000 0.813 5 L CB 0.000 41.806 42.059 -0.422 0.000 0.961 6 L N 2.080 123.429 121.223 0.210 0.000 2.453 6 L HA 0.360 4.700 4.340 -0.001 0.000 0.272 6 L C -0.347 176.504 176.870 -0.033 0.000 1.182 6 L CA 0.625 55.475 54.840 0.018 0.000 0.858 6 L CB 0.374 42.389 42.059 -0.073 0.000 1.120 6 L HN 0.474 nan 8.230 nan 0.000 0.474 7 R N 4.395 124.863 120.500 -0.053 0.000 2.412 7 R HA 0.727 5.067 4.340 -0.001 0.000 0.304 7 R C -1.082 175.247 176.300 0.048 0.000 1.066 7 R CA -0.060 56.066 56.100 0.042 0.000 0.923 7 R CB 1.646 31.940 30.300 -0.011 0.000 1.156 7 R HN 0.774 nan 8.270 nan 0.000 0.513 8 A N 2.091 124.982 122.820 0.120 0.000 2.365 8 A HA 0.792 5.111 4.320 -0.001 0.000 0.318 8 A C -0.948 176.721 177.584 0.141 0.000 1.091 8 A CA -0.702 51.372 52.037 0.062 0.000 0.763 8 A CB 1.418 20.461 19.000 0.072 0.000 1.248 8 A HN 0.377 nan 8.150 nan 0.000 0.442 9 V N 3.247 123.205 119.914 0.073 0.000 2.680 9 V HA 0.518 4.637 4.120 -0.001 0.000 0.309 9 V C -0.830 175.331 176.094 0.111 0.000 1.052 9 V CA -0.535 61.824 62.300 0.098 0.000 0.908 9 V CB 1.723 33.560 31.823 0.023 0.000 1.001 9 V HN 0.711 nan 8.190 nan 0.000 0.431 10 I N 5.466 126.118 120.570 0.137 0.000 2.447 10 I HA 0.558 4.728 4.170 -0.001 0.000 0.287 10 I C -0.475 175.721 176.117 0.131 0.000 1.023 10 I CA -0.373 61.008 61.300 0.135 0.000 1.083 10 I CB 1.498 39.565 38.000 0.112 0.000 1.245 10 I HN 0.400 nan 8.210 nan 0.000 0.434 11 L N 4.611 125.913 121.223 0.131 0.000 2.323 11 L HA 1.020 5.359 4.340 -0.001 0.000 0.265 11 L C 0.175 177.118 176.870 0.121 0.000 1.012 11 L CA -0.624 54.292 54.840 0.126 0.000 0.820 11 L CB 2.514 44.648 42.059 0.124 0.000 1.334 11 L HN 0.786 nan 8.230 nan 0.000 0.427 12 G N 1.060 109.926 108.800 0.111 0.000 2.376 12 G HA2 0.302 4.261 3.960 -0.001 0.000 0.302 12 G HA3 0.302 4.261 3.960 -0.001 0.000 0.302 12 G C -3.344 171.616 174.900 0.100 0.000 1.586 12 G CA -0.632 44.531 45.100 0.106 0.000 0.907 12 G HN 0.286 nan 8.290 nan 0.000 0.655 13 P HA 0.430 nan 4.420 nan 0.000 0.276 13 P C -2.757 174.600 177.300 0.095 0.000 1.252 13 P CA -1.469 61.680 63.100 0.083 0.000 0.802 13 P CB 0.572 32.311 31.700 0.065 0.000 1.035 14 P HA 0.076 nan 4.420 nan 0.000 0.266 14 P C 1.001 178.352 177.300 0.085 0.000 1.195 14 P CA 1.365 64.535 63.100 0.117 0.000 0.768 14 P CB -0.193 31.560 31.700 0.089 0.000 0.838 15 G N 1.922 110.790 108.800 0.114 0.000 2.175 15 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.244 15 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.244 15 G C 0.929 175.882 174.900 0.087 0.000 0.982 15 G CA 0.444 45.588 45.100 0.074 0.000 0.641 15 G HN 0.610 nan 8.290 nan 0.000 0.527 16 S N -0.094 115.669 115.700 0.104 0.000 2.593 16 S HA 0.434 4.903 4.470 -0.001 0.000 0.217 16 S C 2.047 176.706 174.600 0.100 0.000 0.966 16 S CA 1.211 59.470 58.200 0.098 0.000 0.914 16 S CB 0.350 63.610 63.200 0.100 0.000 0.776 16 S HN 2.327 nan 8.310 nan 0.000 0.523 17 G N 1.887 110.756 108.800 0.115 0.000 2.136 17 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.242 17 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.242 17 G C 0.612 175.529 174.900 0.028 0.000 0.989 17 G CA 0.514 45.667 45.100 0.090 0.000 0.682 17 G HN 0.586 nan 8.290 nan 0.000 0.522 18 K N 0.166 120.589 120.400 0.039 0.000 2.097 18 K HA 0.051 4.370 4.320 -0.001 0.000 0.206 18 K C 2.717 179.231 176.600 -0.142 0.000 1.049 18 K CA 2.037 58.320 56.287 -0.006 0.000 0.933 18 K CB -0.701 31.830 32.500 0.051 0.000 0.717 18 K HN 0.454 nan 8.250 nan 0.000 0.442 19 G N -0.072 108.573 108.800 -0.258 0.000 2.446 19 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 19 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 19 G C 1.419 175.841 174.900 -0.796 0.000 1.168 19 G CA 1.410 46.023 45.100 -0.813 0.000 0.771 19 G HN 0.347 nan 8.290 nan 0.000 0.551 20 T N 0.790 115.059 114.554 -0.475 0.000 2.720 20 T HA -0.115 4.234 4.350 -0.001 0.000 0.268 20 T C 2.535 177.079 174.700 -0.261 0.000 1.037 20 T CA 1.264 63.210 62.100 -0.257 0.000 1.144 20 T CB -0.275 68.538 68.868 -0.093 0.000 0.864 20 T HN 0.058 nan 8.240 nan 0.000 0.444 21 V N 0.821 120.625 119.914 -0.182 0.000 2.295 21 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 21 V C 2.829 178.827 176.094 -0.159 0.000 1.049 21 V CA 1.404 63.648 62.300 -0.093 0.000 1.024 21 V CB -0.742 31.090 31.823 0.015 0.000 0.648 21 V HN 0.604 nan 8.190 nan 0.000 0.447 22 C N -0.653 118.486 119.300 -0.269 0.000 2.429 22 C HA -0.185 4.274 4.460 -0.001 0.000 0.277 22 C C 2.812 177.544 174.990 -0.430 0.000 1.262 22 C CA 1.416 60.181 59.018 -0.422 0.000 1.733 22 C CB -0.980 26.330 27.740 -0.716 0.000 2.010 22 C HN 0.669 nan 8.230 nan 0.000 0.483 23 Q N 0.723 120.300 119.800 -0.372 0.000 2.050 23 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 23 Q C 2.439 178.298 176.000 -0.235 0.000 0.980 23 Q CA 1.518 57.170 55.803 -0.253 0.000 0.840 23 Q CB -0.176 28.449 28.738 -0.188 0.000 0.898 23 Q HN 0.622 nan 8.270 nan 0.000 0.424 24 R N -0.049 120.260 120.500 -0.319 0.000 2.096 24 R HA -0.106 4.233 4.340 -0.001 0.000 0.235 24 R C 2.372 178.596 176.300 -0.126 0.000 1.127 24 R CA 1.487 57.330 56.100 -0.428 0.000 0.968 24 R CB -0.320 29.323 30.300 -1.094 0.000 0.861 24 R HN 0.374 nan 8.270 nan 0.000 0.440 25 I N 0.588 121.144 120.570 -0.024 0.000 2.179 25 I HA -0.257 3.913 4.170 -0.001 0.000 0.242 25 I C 2.655 178.756 176.117 -0.027 0.000 1.088 25 I CA 1.231 62.545 61.300 0.023 0.000 1.357 25 I CB -0.431 37.325 38.000 -0.406 0.000 1.051 25 I HN 0.177 nan 8.210 nan 0.000 0.409 26 A N 1.105 123.854 122.820 -0.117 0.000 1.883 26 A HA -0.286 4.033 4.320 -0.001 0.000 0.217 26 A C 2.317 179.842 177.584 -0.099 0.000 1.186 26 A CA 2.100 54.087 52.037 -0.083 0.000 0.624 26 A CB -0.851 18.119 19.000 -0.051 0.000 0.822 26 A HN 0.657 nan 8.150 nan 0.000 0.444 27 Q N -0.836 118.908 119.800 -0.093 0.000 2.123 27 Q HA -0.112 4.228 4.340 -0.001 0.000 0.199 27 Q C 1.414 177.290 176.000 -0.207 0.000 0.966 27 Q CA 1.724 57.465 55.803 -0.103 0.000 0.845 27 Q CB -0.450 28.231 28.738 -0.096 0.000 0.907 27 Q HN 0.691 nan 8.270 nan 0.000 0.439 28 N N -0.771 117.777 118.700 -0.253 0.000 2.415 28 N HA 0.082 4.821 4.740 -0.001 0.000 0.176 28 N C 0.075 175.028 175.510 -0.929 0.000 1.042 28 N CA 0.650 53.385 53.050 -0.524 0.000 0.902 28 N CB 0.301 38.480 38.487 -0.514 0.000 0.986 28 N HN 0.188 nan 8.380 nan 0.000 0.447 29 F N -0.960 118.849 119.950 -0.235 0.000 2.746 29 F HA 0.385 4.912 4.527 -0.001 0.000 0.320 29 F C 1.337 176.958 175.800 -0.299 0.000 1.097 29 F CA -0.402 57.448 58.000 -0.250 0.000 1.195 29 F CB 0.500 39.355 39.000 -0.242 0.000 1.056 29 F HN -0.110 nan 8.300 nan 0.000 0.562 30 G N 2.003 110.553 108.800 -0.417 0.000 2.305 30 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.287 30 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.287 30 G C -0.123 174.593 174.900 -0.306 0.000 1.036 30 G CA 0.059 44.627 45.100 -0.888 0.000 0.887 30 G HN 0.320 nan 8.290 nan 0.000 0.505 31 L N -0.835 120.326 121.223 -0.103 0.000 2.322 31 L HA 0.486 4.825 4.340 -0.001 0.000 0.279 31 L C 0.814 177.755 176.870 0.118 0.000 1.036 31 L CA -0.870 54.011 54.840 0.068 0.000 0.807 31 L CB 1.642 43.737 42.059 0.059 0.000 1.226 31 L HN 0.259 nan 8.230 nan 0.000 0.433 32 Q N 1.726 121.626 119.800 0.166 0.000 2.304 32 Q HA 0.038 4.378 4.340 -0.001 0.000 0.260 32 Q C -0.346 175.697 176.000 0.073 0.000 0.965 32 Q CA -0.128 55.752 55.803 0.128 0.000 0.898 32 Q CB 0.473 29.288 28.738 0.129 0.000 1.196 32 Q HN 0.489 nan 8.270 nan 0.000 0.402 33 H N 5.501 124.488 119.070 -0.138 0.000 3.089 33 H HA 0.211 4.766 4.556 -0.001 0.000 0.262 33 H C -0.925 174.109 175.328 -0.489 0.000 1.160 33 H CA -0.506 55.382 56.048 -0.268 0.000 1.482 33 H CB 0.142 29.721 29.762 -0.305 0.000 1.511 33 H HN 0.483 nan 8.280 nan 0.000 0.483 34 L N 4.512 125.639 121.223 -0.159 0.000 2.331 34 L HA 0.452 4.791 4.340 -0.001 0.000 0.275 34 L C -0.102 176.558 176.870 -0.350 0.000 1.022 34 L CA -0.640 53.927 54.840 -0.454 0.000 0.812 34 L CB 1.813 43.693 42.059 -0.299 0.000 1.257 34 L HN 0.664 nan 8.230 nan 0.000 0.435 35 S N -1.215 114.181 115.700 -0.507 0.000 2.595 35 S HA 0.180 4.649 4.470 -0.001 0.000 0.270 35 S C 0.323 174.807 174.600 -0.193 0.000 1.145 35 S CA -0.113 57.987 58.200 -0.166 0.000 0.825 35 S CB 1.280 64.501 63.200 0.035 0.000 1.107 35 S HN 0.659 nan 8.310 nan 0.000 0.461 36 S N 0.724 116.425 115.700 0.002 0.000 2.423 36 S HA 0.070 4.539 4.470 -0.001 0.000 0.231 36 S C 1.974 176.613 174.600 0.066 0.000 1.014 36 S CA 1.237 59.484 58.200 0.078 0.000 0.965 36 S CB -1.357 61.903 63.200 0.101 0.000 0.785 36 S HN 1.418 nan 8.310 nan 0.000 0.495 37 G N 1.354 110.163 108.800 0.015 0.000 2.421 37 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.216 37 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.216 37 G C 1.182 176.007 174.900 -0.125 0.000 1.171 37 G CA 1.027 46.100 45.100 -0.046 0.000 0.775 37 G HN 0.651 nan 8.290 nan 0.000 0.543 38 H N -0.424 118.518 119.070 -0.215 0.000 2.321 38 H HA 0.065 4.621 4.556 -0.001 0.000 0.300 38 H C 2.333 177.590 175.328 -0.118 0.000 1.087 38 H CA 1.639 57.536 56.048 -0.252 0.000 1.319 38 H CB -0.380 29.097 29.762 -0.476 0.000 1.379 38 H HN 0.434 nan 8.280 nan 0.000 0.501 39 F N -0.071 119.916 119.950 0.062 0.000 2.171 39 F HA -0.177 4.349 4.527 -0.001 0.000 0.300 39 F C 2.258 178.064 175.800 0.010 0.000 1.090 39 F CA 0.353 58.357 58.000 0.006 0.000 1.293 39 F CB -0.152 38.816 39.000 -0.053 0.000 1.013 39 F HN 0.079 nan 8.300 nan 0.000 0.486 40 L N -0.109 121.236 121.223 0.203 0.000 2.017 40 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 40 L C 2.688 179.631 176.870 0.122 0.000 1.073 40 L CA 1.229 56.155 54.840 0.142 0.000 0.745 40 L CB -0.563 41.586 42.059 0.150 0.000 0.894 40 L HN 0.089 nan 8.230 nan 0.000 0.432 41 R N 0.375 120.938 120.500 0.105 0.000 2.113 41 R HA -0.244 4.095 4.340 -0.001 0.000 0.244 41 R C 2.065 178.418 176.300 0.087 0.000 1.142 41 R CA 2.117 58.269 56.100 0.085 0.000 0.953 41 R CB -0.139 30.177 30.300 0.027 0.000 0.860 41 R HN 0.443 nan 8.270 nan 0.000 0.438 42 E N -0.170 120.094 120.200 0.107 0.000 2.017 42 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 42 E C 2.004 178.652 176.600 0.080 0.000 0.997 42 E CA 1.223 57.685 56.400 0.104 0.000 0.804 42 E CB -0.170 29.616 29.700 0.143 0.000 0.757 42 E HN 0.433 nan 8.360 nan 0.000 0.448 43 N N 0.743 119.493 118.700 0.083 0.000 2.104 43 N HA -0.163 4.577 4.740 -0.001 0.000 0.190 43 N C 1.989 177.523 175.510 0.040 0.000 1.024 43 N CA 1.064 54.145 53.050 0.051 0.000 0.853 43 N CB -0.118 38.395 38.487 0.043 0.000 1.008 43 N HN 0.161 nan 8.380 nan 0.000 0.424 44 I N 1.224 121.822 120.570 0.048 0.000 2.394 44 I HA -0.206 3.964 4.170 -0.001 0.000 0.251 44 I C 2.521 178.655 176.117 0.029 0.000 1.136 44 I CA 0.850 62.169 61.300 0.031 0.000 1.425 44 I CB -0.080 37.940 38.000 0.033 0.000 1.079 44 I HN 0.100 nan 8.210 nan 0.000 0.425 45 K N 1.253 121.678 120.400 0.041 0.000 2.057 45 K HA -0.119 4.201 4.320 -0.001 0.000 0.206 45 K C 1.999 178.616 176.600 0.029 0.000 1.050 45 K CA 1.435 57.744 56.287 0.036 0.000 0.935 45 K CB -0.019 32.510 32.500 0.048 0.000 0.715 45 K HN 0.284 nan 8.250 nan 0.000 0.439 46 A N 0.058 122.896 122.820 0.030 0.000 2.178 46 A HA 0.050 4.370 4.320 -0.001 0.000 0.211 46 A C 0.732 178.325 177.584 0.015 0.000 1.157 46 A CA 0.769 52.819 52.037 0.022 0.000 0.780 46 A CB -0.046 18.968 19.000 0.023 0.000 0.828 46 A HN 0.331 nan 8.150 nan 0.000 0.476 47 S N 0.203 115.912 115.700 0.015 0.000 3.791 47 S HA -0.143 4.326 4.470 -0.001 0.000 0.393 47 S C 0.420 175.025 174.600 0.007 0.000 0.936 47 S CA 0.724 58.929 58.200 0.009 0.000 1.234 47 S CB -2.130 61.073 63.200 0.006 0.000 0.891 47 S HN 1.536 nan 8.310 nan 0.000 0.519 48 T N -0.582 113.977 114.554 0.008 0.000 2.847 48 T HA 0.522 4.872 4.350 -0.001 0.000 0.279 48 T C 1.182 175.885 174.700 0.006 0.000 0.984 48 T CA -0.043 62.060 62.100 0.004 0.000 0.988 48 T CB 0.774 69.641 68.868 -0.000 0.000 1.040 48 T HN 0.436 nan 8.240 nan 0.000 0.528 49 E N 0.001 120.204 120.200 0.005 0.000 2.118 49 E HA -0.123 4.226 4.350 -0.001 0.000 0.195 49 E C 2.158 178.767 176.600 0.015 0.000 0.992 49 E CA 1.150 57.556 56.400 0.010 0.000 0.804 49 E CB -0.391 29.316 29.700 0.011 0.000 0.741 49 E HN 0.518 nan 8.360 nan 0.000 0.458 50 V N 0.756 120.675 119.914 0.008 0.000 2.358 50 V HA -0.150 3.970 4.120 -0.001 0.000 0.246 50 V C 2.391 178.493 176.094 0.014 0.000 1.047 50 V CA 1.832 64.138 62.300 0.009 0.000 1.035 50 V CB -1.106 30.712 31.823 -0.008 0.000 0.658 50 V HN 0.388 nan 8.190 nan 0.000 0.452 51 G N -0.413 108.394 108.800 0.013 0.000 2.440 51 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.218 51 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.218 51 G C 1.482 176.389 174.900 0.012 0.000 1.154 51 G CA 0.948 46.058 45.100 0.016 0.000 0.767 51 G HN 0.557 nan 8.290 nan 0.000 0.552 52 E N -0.246 119.962 120.200 0.013 0.000 2.031 52 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 52 E C 2.624 179.241 176.600 0.028 0.000 0.994 52 E CA 1.009 57.415 56.400 0.011 0.000 0.800 52 E CB -0.204 29.501 29.700 0.009 0.000 0.752 52 E HN 0.393 nan 8.360 nan 0.000 0.447 53 M N 0.124 119.752 119.600 0.047 0.000 2.144 53 M HA -0.236 4.243 4.480 -0.001 0.000 0.260 53 M C 2.310 178.703 176.300 0.154 0.000 1.067 53 M CA 1.674 57.030 55.300 0.093 0.000 1.095 53 M CB -0.156 32.495 32.600 0.084 0.000 1.365 53 M HN 0.151 nan 8.290 nan 0.000 0.406 54 A N -0.388 122.486 122.820 0.091 0.000 1.975 54 A HA -0.113 4.207 4.320 -0.001 0.000 0.215 54 A C 2.063 179.691 177.584 0.073 0.000 1.170 54 A CA 1.268 53.364 52.037 0.098 0.000 0.656 54 A CB -0.490 18.520 19.000 0.018 0.000 0.821 54 A HN 0.443 nan 8.150 nan 0.000 0.449 55 K N 0.076 120.480 120.400 0.007 0.000 2.044 55 K HA -0.286 4.033 4.320 -0.001 0.000 0.210 55 K C 2.101 178.659 176.600 -0.071 0.000 1.049 55 K CA 2.051 58.301 56.287 -0.061 0.000 0.927 55 K CB -0.274 32.196 32.500 -0.049 0.000 0.713 55 K HN 0.615 nan 8.250 nan 0.000 0.443 56 Q N -0.785 118.983 119.800 -0.054 0.000 2.112 56 Q HA -0.227 4.112 4.340 -0.001 0.000 0.206 56 Q C 2.023 177.889 176.000 -0.223 0.000 0.987 56 Q CA 2.298 58.005 55.803 -0.159 0.000 0.858 56 Q CB -0.278 28.319 28.738 -0.235 0.000 0.905 56 Q HN 0.465 nan 8.270 nan 0.000 0.420 57 Y N 0.006 120.255 120.300 -0.085 0.000 2.220 57 Y HA -0.117 4.432 4.550 -0.001 0.000 0.291 57 Y C 2.064 177.891 175.900 -0.122 0.000 1.129 57 Y CA 0.722 58.776 58.100 -0.077 0.000 1.161 57 Y CB -0.186 38.239 38.460 -0.058 0.000 0.997 57 Y HN 0.063 nan 8.280 nan 0.000 0.522 58 I N 0.006 120.540 120.570 -0.061 0.000 2.208 58 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 58 I C 2.168 178.136 176.117 -0.249 0.000 1.097 58 I CA 1.327 62.428 61.300 -0.332 0.000 1.363 58 I CB -0.312 37.266 38.000 -0.703 0.000 1.051 58 I HN 0.217 nan 8.210 nan 0.000 0.413 59 E N 1.106 121.200 120.200 -0.177 0.000 2.118 59 E HA -0.228 4.121 4.350 -0.001 0.000 0.195 59 E C 2.219 178.777 176.600 -0.070 0.000 0.992 59 E CA 1.787 58.117 56.400 -0.117 0.000 0.804 59 E CB -0.409 29.231 29.700 -0.099 0.000 0.741 59 E HN 0.577 nan 8.360 nan 0.000 0.458 60 K N 0.682 121.044 120.400 -0.063 0.000 2.476 60 K HA 0.183 4.502 4.320 -0.001 0.000 0.196 60 K C 0.809 177.411 176.600 0.004 0.000 1.025 60 K CA 0.585 56.853 56.287 -0.033 0.000 1.138 60 K CB -0.363 32.108 32.500 -0.048 0.000 0.860 60 K HN 0.043 nan 8.250 nan 0.000 0.515 61 S N -0.206 115.501 115.700 0.011 0.000 3.608 61 S HA -0.112 4.357 4.470 -0.001 0.000 0.382 61 S C -0.060 174.588 174.600 0.081 0.000 0.945 61 S CA 0.667 58.907 58.200 0.067 0.000 1.256 61 S CB -1.722 61.523 63.200 0.074 0.000 0.913 61 S HN 0.564 nan 8.310 nan 0.000 0.518 62 L N 0.293 121.572 121.223 0.094 0.000 2.279 62 L HA 0.641 4.981 4.340 -0.001 0.000 0.262 62 L C 0.310 177.276 176.870 0.160 0.000 1.019 62 L CA -1.201 53.719 54.840 0.133 0.000 0.823 62 L CB 1.094 43.248 42.059 0.159 0.000 1.358 62 L HN 0.162 nan 8.230 nan 0.000 0.432 63 L N 1.217 122.522 121.223 0.136 0.000 2.349 63 L HA 0.270 4.609 4.340 -0.001 0.000 0.275 63 L C -0.374 176.433 176.870 -0.105 0.000 1.115 63 L CA -0.615 54.258 54.840 0.055 0.000 0.820 63 L CB 1.328 43.406 42.059 0.032 0.000 1.135 63 L HN 0.218 nan 8.230 nan 0.000 0.445 64 V N 4.267 124.082 119.914 -0.164 0.000 2.488 64 V HA 0.145 4.265 4.120 -0.001 0.000 0.277 64 V C -1.833 174.011 176.094 -0.417 0.000 1.046 64 V CA -1.410 60.638 62.300 -0.420 0.000 0.986 64 V CB 0.719 32.425 31.823 -0.194 0.000 0.989 64 V HN 0.654 nan 8.190 nan 0.000 0.475 65 P HA 0.026 nan 4.420 nan 0.000 0.265 65 P C 0.534 177.643 177.300 -0.319 0.000 1.187 65 P CA 0.045 62.888 63.100 -0.428 0.000 0.766 65 P CB 0.474 31.832 31.700 -0.571 0.000 0.820 66 D N 1.197 121.517 120.400 -0.133 0.000 2.149 66 D HA -0.206 4.433 4.640 -0.001 0.000 0.198 66 D C 1.690 177.978 176.300 -0.020 0.000 0.990 66 D CA 1.489 55.470 54.000 -0.033 0.000 0.839 66 D CB -0.414 40.404 40.800 0.029 0.000 0.948 66 D HN 0.668 nan 8.370 nan 0.000 0.460 67 H N 0.224 119.302 119.070 0.014 0.000 2.389 67 H HA -0.036 4.520 4.556 -0.001 0.000 0.299 67 H C 2.352 177.693 175.328 0.023 0.000 1.081 67 H CA 1.422 57.487 56.048 0.028 0.000 1.345 67 H CB -0.707 29.066 29.762 0.018 0.000 1.393 67 H HN 0.148 nan 8.280 nan 0.000 0.520 68 V N 2.775 122.349 119.914 -0.566 0.000 2.287 68 V HA -0.213 3.906 4.120 -0.001 0.000 0.248 68 V C 2.881 178.916 176.094 -0.099 0.000 1.053 68 V CA 2.309 64.447 62.300 -0.270 0.000 1.027 68 V CB -0.609 31.009 31.823 -0.343 0.000 0.646 68 V HN 0.202 nan 8.190 nan 0.000 0.447 69 I N 0.710 121.231 120.570 -0.082 0.000 2.208 69 I HA -0.240 3.930 4.170 -0.001 0.000 0.245 69 I C 2.690 178.830 176.117 0.039 0.000 1.097 69 I CA 2.376 63.682 61.300 0.010 0.000 1.363 69 I CB -1.705 36.348 38.000 0.089 0.000 1.051 69 I HN 0.443 nan 8.210 nan 0.000 0.413 70 T N 0.926 115.550 114.554 0.116 0.000 2.684 70 T HA -0.235 4.114 4.350 -0.001 0.000 0.267 70 T C 2.371 177.098 174.700 0.046 0.000 1.036 70 T CA 2.453 64.650 62.100 0.161 0.000 1.148 70 T CB -0.662 68.326 68.868 0.200 0.000 0.863 70 T HN 0.512 nan 8.240 nan 0.000 0.436 71 R N 0.914 121.439 120.500 0.041 0.000 2.083 71 R HA 0.009 4.349 4.340 -0.001 0.000 0.237 71 R C 2.365 178.633 176.300 -0.052 0.000 1.137 71 R CA 1.951 58.059 56.100 0.013 0.000 0.951 71 R CB -1.641 28.681 30.300 0.037 0.000 0.851 71 R HN 0.469 nan 8.270 nan 0.000 0.434 72 L N -0.052 121.130 121.223 -0.068 0.000 1.989 72 L HA -0.160 4.179 4.340 -0.001 0.000 0.211 72 L C 2.518 179.247 176.870 -0.235 0.000 1.071 72 L CA 2.369 57.137 54.840 -0.121 0.000 0.749 72 L CB -0.273 41.746 42.059 -0.068 0.000 0.890 72 L HN 0.369 nan 8.230 nan 0.000 0.431 73 M N -1.312 118.131 119.600 -0.263 0.000 2.117 73 M HA -0.169 4.311 4.480 -0.001 0.000 0.262 73 M C 2.255 178.346 176.300 -0.348 0.000 1.065 73 M CA 1.590 56.638 55.300 -0.421 0.000 1.114 73 M CB -1.095 31.015 32.600 -0.817 0.000 1.361 73 M HN 0.329 nan 8.290 nan 0.000 0.408 74 M N -0.423 119.061 119.600 -0.193 0.000 2.159 74 M HA -0.099 4.380 4.480 -0.001 0.000 0.263 74 M C 2.320 178.543 176.300 -0.128 0.000 1.063 74 M CA 1.325 56.563 55.300 -0.103 0.000 1.110 74 M CB -1.507 31.086 32.600 -0.011 0.000 1.374 74 M HN 0.205 nan 8.290 nan 0.000 0.411 75 S N 0.242 115.848 115.700 -0.158 0.000 2.355 75 S HA -0.104 4.366 4.470 -0.001 0.000 0.222 75 S C 1.827 176.284 174.600 -0.238 0.000 1.031 75 S CA 0.984 59.091 58.200 -0.155 0.000 0.993 75 S CB -0.077 63.038 63.200 -0.141 0.000 0.859 75 S HN 0.418 nan 8.310 nan 0.000 0.453 76 E N 1.297 121.243 120.200 -0.423 0.000 2.051 76 E HA -0.052 4.297 4.350 -0.001 0.000 0.192 76 E C 2.166 178.471 176.600 -0.491 0.000 0.991 76 E CA 0.767 56.775 56.400 -0.654 0.000 0.799 76 E CB -0.465 28.330 29.700 -1.509 0.000 0.748 76 E HN 0.452 nan 8.360 nan 0.000 0.449 77 L N 0.616 121.559 121.223 -0.466 0.000 2.093 77 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 77 L C 2.362 179.222 176.870 -0.015 0.000 1.085 77 L CA 1.032 55.605 54.840 -0.446 0.000 0.755 77 L CB -0.367 41.255 42.059 -0.728 0.000 0.904 77 L HN 0.088 nan 8.230 nan 0.000 0.435 78 E N 0.325 120.524 120.200 -0.002 0.000 2.209 78 E HA -0.193 4.157 4.350 -0.001 0.000 0.196 78 E C 1.296 177.945 176.600 0.082 0.000 0.993 78 E CA 0.985 57.439 56.400 0.091 0.000 0.819 78 E CB -0.074 29.649 29.700 0.037 0.000 0.745 78 E HN 0.540 nan 8.360 nan 0.000 0.477 79 N N 0.038 118.746 118.700 0.014 0.000 2.370 79 N HA 0.070 4.809 4.740 -0.001 0.000 0.198 79 N C 0.227 175.785 175.510 0.080 0.000 1.156 79 N CA -0.006 53.058 53.050 0.024 0.000 0.839 79 N CB 0.383 38.849 38.487 -0.035 0.000 0.989 79 N HN -0.048 nan 8.380 nan 0.000 0.468 80 R N -0.288 120.317 120.500 0.175 0.000 2.615 80 R HA 0.234 4.573 4.340 -0.001 0.000 0.448 80 R C 0.918 177.534 176.300 0.526 0.000 1.009 80 R CA -0.186 56.100 56.100 0.310 0.000 1.111 80 R CB 0.417 30.881 30.300 0.274 0.000 1.461 80 R HN 0.033 nan 8.270 nan 0.000 0.587 81 R N 0.043 120.757 120.500 0.355 0.000 2.152 81 R HA -0.054 4.286 4.340 -0.001 0.000 0.232 81 R C 1.748 178.070 176.300 0.036 0.000 1.117 81 R CA 1.544 57.760 56.100 0.193 0.000 0.981 81 R CB -0.040 30.328 30.300 0.115 0.000 0.870 81 R HN 0.188 nan 8.270 nan 0.000 0.451 82 G N 0.807 109.663 108.800 0.093 0.000 3.061 82 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.208 82 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.208 82 G C -0.016 174.924 174.900 0.066 0.000 1.175 82 G CA -0.113 45.019 45.100 0.054 0.000 0.812 82 G HN 0.379 nan 8.290 nan 0.000 0.523 83 Q N -1.312 118.525 119.800 0.062 0.000 2.456 83 Q HA 0.413 4.753 4.340 -0.001 0.000 0.284 83 Q C -1.323 174.628 176.000 -0.082 0.000 1.061 83 Q CA -1.040 54.797 55.803 0.057 0.000 0.799 83 Q CB 1.123 30.017 28.738 0.260 0.000 1.445 83 Q HN 0.359 nan 8.270 nan 0.000 0.411 84 H N 0.126 119.150 119.070 -0.076 0.000 2.871 84 H HA 0.129 4.684 4.556 -0.001 0.000 0.355 84 H C -1.008 174.463 175.328 0.238 0.000 1.092 84 H CA 0.399 56.393 56.048 -0.091 0.000 1.420 84 H CB 0.556 30.235 29.762 -0.139 0.000 1.400 84 H HN 0.381 nan 8.280 nan 0.000 0.604 85 W N 3.379 124.770 121.300 0.151 0.000 2.587 85 W HA 0.279 4.938 4.660 -0.001 0.000 0.324 85 W C -0.949 175.640 176.519 0.117 0.000 1.040 85 W CA -0.929 56.490 57.345 0.123 0.000 1.222 85 W CB 0.782 30.309 29.460 0.112 0.000 1.381 85 W HN 0.277 nan 8.180 nan 0.000 0.483 86 L N 5.215 126.630 121.223 0.320 0.000 2.337 86 L HA 0.519 4.859 4.340 -0.001 0.000 0.269 86 L C -1.202 175.771 176.870 0.171 0.000 1.018 86 L CA -0.580 54.389 54.840 0.216 0.000 0.876 86 L CB 0.246 42.375 42.059 0.116 0.000 1.236 86 L HN 0.278 nan 8.230 nan 0.000 0.436 87 L N 4.064 125.405 121.223 0.198 0.000 2.260 87 L HA 0.392 4.732 4.340 -0.001 0.000 0.289 87 L C -0.437 176.540 176.870 0.178 0.000 1.057 87 L CA -0.440 54.503 54.840 0.172 0.000 0.811 87 L CB 1.208 43.408 42.059 0.234 0.000 1.184 87 L HN 0.561 nan 8.230 nan 0.000 0.429 88 D N 2.896 123.401 120.400 0.174 0.000 2.303 88 D HA 0.431 5.070 4.640 -0.001 0.000 0.236 88 D C 0.905 177.325 176.300 0.199 0.000 1.068 88 D CA 0.185 54.299 54.000 0.190 0.000 0.830 88 D CB 1.603 42.579 40.800 0.293 0.000 1.109 88 D HN 0.686 nan 8.370 nan 0.000 0.496 89 G N 2.989 111.902 108.800 0.189 0.000 2.153 89 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.252 89 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.252 89 G C -0.136 174.917 174.900 0.254 0.000 0.994 89 G CA 0.424 45.638 45.100 0.190 0.000 0.698 89 G HN 0.562 nan 8.290 nan 0.000 0.521 90 F N 1.166 121.178 119.950 0.104 0.000 2.596 90 F HA 0.658 5.184 4.527 -0.000 0.000 0.311 90 F C -2.486 173.396 175.800 0.137 0.000 1.116 90 F CA -2.027 56.038 58.000 0.108 0.000 0.957 90 F CB 2.351 41.407 39.000 0.094 0.000 1.250 90 F HN -0.031 nan 8.300 nan 0.000 0.444 91 P HA 0.350 nan 4.420 nan 0.000 0.276 91 P C -0.749 176.326 177.300 -0.375 0.000 1.244 91 P CA -0.279 62.171 63.100 -1.084 0.000 0.801 91 P CB 1.710 32.928 31.700 -0.804 0.000 1.006 92 R N -0.502 119.809 120.500 -0.314 0.000 2.373 92 R HA 0.175 4.515 4.340 -0.001 0.000 0.221 92 R C 0.686 176.932 176.300 -0.091 0.000 0.893 92 R CA 0.349 56.387 56.100 -0.103 0.000 1.049 92 R CB 0.408 30.696 30.300 -0.019 0.000 1.119 92 R HN 0.631 nan 8.270 nan 0.000 0.535 93 T N -2.953 111.519 114.554 -0.137 0.000 2.906 93 T HA 0.208 4.557 4.350 -0.001 0.000 0.295 93 T C 0.577 175.208 174.700 -0.114 0.000 1.075 93 T CA -0.857 61.189 62.100 -0.090 0.000 1.005 93 T CB 1.811 70.650 68.868 -0.048 0.000 1.136 93 T HN -0.108 nan 8.240 nan 0.000 0.498 94 L N 2.257 123.426 121.223 -0.090 0.000 2.042 94 L HA 0.197 4.537 4.340 -0.001 0.000 0.210 94 L C 2.524 179.351 176.870 -0.071 0.000 1.076 94 L CA 2.730 57.509 54.840 -0.100 0.000 0.749 94 L CB -1.331 40.680 42.059 -0.081 0.000 0.893 94 L HN 1.015 nan 8.230 nan 0.000 0.432 95 G N -1.426 107.350 108.800 -0.040 0.000 2.440 95 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.218 95 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.218 95 G C 1.438 176.341 174.900 0.005 0.000 1.154 95 G CA 0.847 45.944 45.100 -0.006 0.000 0.767 95 G HN 0.562 nan 8.290 nan 0.000 0.552 96 Q N 0.150 119.928 119.800 -0.037 0.000 2.079 96 Q HA 0.047 4.387 4.340 -0.001 0.000 0.200 96 Q C 3.036 178.992 176.000 -0.073 0.000 0.974 96 Q CA 1.083 56.852 55.803 -0.057 0.000 0.840 96 Q CB -0.253 28.288 28.738 -0.327 0.000 0.898 96 Q HN 0.481 nan 8.270 nan 0.000 0.430 97 A N 1.663 124.412 122.820 -0.119 0.000 1.902 97 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 97 A C 1.869 179.472 177.584 0.030 0.000 1.181 97 A CA 1.521 53.530 52.037 -0.047 0.000 0.623 97 A CB -0.417 18.480 19.000 -0.171 0.000 0.818 97 A HN 0.341 nan 8.150 nan 0.000 0.443 98 E N -0.143 120.058 120.200 0.002 0.000 2.077 98 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 98 E C 2.306 178.952 176.600 0.076 0.000 0.989 98 E CA 0.963 57.380 56.400 0.029 0.000 0.800 98 E CB -0.325 29.380 29.700 0.009 0.000 0.746 98 E HN 0.621 nan 8.360 nan 0.000 0.452 99 A N 1.386 124.265 122.820 0.098 0.000 1.902 99 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 99 A C 2.192 179.885 177.584 0.181 0.000 1.181 99 A CA 1.065 53.182 52.037 0.134 0.000 0.623 99 A CB -0.523 18.574 19.000 0.162 0.000 0.818 99 A HN 0.216 nan 8.150 nan 0.000 0.443 100 L N 0.165 121.529 121.223 0.234 0.000 2.046 100 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 100 L C 1.524 178.541 176.870 0.245 0.000 1.077 100 L CA 2.356 57.376 54.840 0.300 0.000 0.747 100 L CB -0.635 41.653 42.059 0.381 0.000 0.896 100 L HN 0.342 nan 8.230 nan 0.000 0.432 101 D N -0.207 120.307 120.400 0.190 0.000 2.263 101 D HA -0.182 4.457 4.640 -0.001 0.000 0.208 101 D C 1.891 178.264 176.300 0.121 0.000 0.971 101 D CA 1.028 55.119 54.000 0.152 0.000 0.867 101 D CB 0.001 40.870 40.800 0.114 0.000 0.929 101 D HN 0.470 nan 8.370 nan 0.000 0.492 102 K N 0.295 120.766 120.400 0.120 0.000 2.432 102 K HA 0.049 4.368 4.320 -0.001 0.000 0.196 102 K C 1.860 178.524 176.600 0.107 0.000 1.038 102 K CA 0.386 56.730 56.287 0.096 0.000 0.986 102 K CB 0.342 32.892 32.500 0.084 0.000 0.782 102 K HN 0.340 nan 8.250 nan 0.000 0.485 103 I N -3.629 117.031 120.570 0.150 0.000 4.240 103 I HA 0.236 4.405 4.170 -0.001 0.000 0.331 103 I C 0.249 176.466 176.117 0.167 0.000 1.381 103 I CA -0.862 60.539 61.300 0.170 0.000 1.136 103 I CB 0.530 38.670 38.000 0.233 0.000 1.137 103 I HN 0.007 nan 8.210 nan 0.000 0.411 104 C N -1.063 118.321 119.300 0.141 0.000 3.216 104 C HA 0.513 4.972 4.460 -0.001 0.000 0.346 104 C C -1.183 173.841 174.990 0.057 0.000 1.384 104 C CA -0.725 58.325 59.018 0.053 0.000 1.208 104 C CB 1.374 29.131 27.740 0.029 0.000 1.483 104 C HN 0.441 nan 8.230 nan 0.000 0.453 105 E N 1.160 121.358 120.200 -0.003 0.000 2.114 105 E HA 0.559 4.908 4.350 -0.001 0.000 0.266 105 E C -0.768 175.835 176.600 0.004 0.000 0.896 105 E CA -0.383 56.024 56.400 0.011 0.000 0.750 105 E CB 1.588 31.277 29.700 -0.018 0.000 1.121 105 E HN 0.633 nan 8.360 nan 0.000 0.413 106 V N 5.463 125.404 119.914 0.044 0.000 2.529 106 V HA -0.044 4.075 4.120 -0.001 0.000 0.292 106 V C 0.714 176.776 176.094 -0.053 0.000 1.028 106 V CA 0.289 62.589 62.300 -0.000 0.000 1.074 106 V CB 1.019 32.816 31.823 -0.044 0.000 0.958 106 V HN 0.785 nan 8.190 nan 0.000 0.481 107 D N 3.420 123.772 120.400 -0.081 0.000 2.216 107 D HA 0.161 4.800 4.640 -0.001 0.000 0.208 107 D C 0.201 176.426 176.300 -0.125 0.000 0.960 107 D CA 0.837 54.775 54.000 -0.103 0.000 0.861 107 D CB 0.563 41.285 40.800 -0.130 0.000 0.985 107 D HN 0.507 nan 8.370 nan 0.000 0.493 108 L N -2.082 119.047 121.223 -0.157 0.000 2.556 108 L HA 0.572 4.912 4.340 -0.001 0.000 0.257 108 L C -1.563 175.227 176.870 -0.134 0.000 0.955 108 L CA -0.947 53.814 54.840 -0.132 0.000 0.850 108 L CB 2.426 44.341 42.059 -0.240 0.000 1.398 108 L HN -0.342 nan 8.230 nan 0.000 0.412 109 V N 4.236 124.110 119.914 -0.067 0.000 2.482 109 V HA 0.542 4.661 4.120 -0.001 0.000 0.295 109 V C -0.352 175.802 176.094 0.100 0.000 1.026 109 V CA -0.336 61.919 62.300 -0.076 0.000 0.856 109 V CB 1.582 33.234 31.823 -0.284 0.000 1.001 109 V HN 0.626 nan 8.190 nan 0.000 0.424 110 I N 3.400 124.061 120.570 0.151 0.000 2.331 110 I HA 0.412 4.582 4.170 -0.001 0.000 0.292 110 I C 0.428 176.679 176.117 0.224 0.000 0.998 110 I CA 0.229 61.685 61.300 0.261 0.000 1.267 110 I CB 1.640 39.802 38.000 0.271 0.000 1.386 110 I HN 0.590 nan 8.210 nan 0.000 0.476 111 S N 7.470 123.323 115.700 0.256 0.000 2.530 111 S HA 0.687 5.157 4.470 -0.001 0.000 0.322 111 S C -0.524 174.220 174.600 0.241 0.000 1.085 111 S CA -0.579 57.739 58.200 0.196 0.000 1.096 111 S CB 0.455 63.737 63.200 0.136 0.000 0.988 111 S HN 0.417 nan 8.310 nan 0.000 0.466 112 L N 4.540 125.879 121.223 0.193 0.000 2.352 112 L HA 0.677 5.017 4.340 -0.001 0.000 0.269 112 L C 0.302 177.259 176.870 0.145 0.000 1.034 112 L CA -1.044 53.908 54.840 0.187 0.000 0.806 112 L CB 1.202 43.347 42.059 0.143 0.000 1.244 112 L HN 0.554 nan 8.230 nan 0.000 0.447 113 N N 0.740 119.525 118.700 0.142 0.000 2.321 113 N HA 0.536 5.276 4.740 -0.001 0.000 0.290 113 N C -1.081 174.490 175.510 0.101 0.000 1.212 113 N CA -0.581 52.537 53.050 0.113 0.000 0.767 113 N CB 2.732 41.285 38.487 0.111 0.000 1.494 113 N HN 0.382 nan 8.380 nan 0.000 0.479 114 I N 2.541 123.160 120.570 0.082 0.000 2.416 114 I HA 0.202 4.371 4.170 -0.001 0.000 0.288 114 I C -1.773 174.388 176.117 0.073 0.000 1.051 114 I CA -1.500 59.839 61.300 0.065 0.000 1.375 114 I CB 0.812 38.833 38.000 0.035 0.000 1.407 114 I HN 0.192 nan 8.210 nan 0.000 0.516 115 P HA -0.030 nan 4.420 nan 0.000 0.272 115 P C 0.590 177.944 177.300 0.090 0.000 1.223 115 P CA -0.184 62.977 63.100 0.102 0.000 0.784 115 P CB 0.875 32.631 31.700 0.094 0.000 0.923 116 F N 2.531 122.501 119.950 0.034 0.000 2.065 116 F HA -0.287 4.239 4.527 -0.001 0.000 0.298 116 F C 1.886 177.698 175.800 0.021 0.000 1.112 116 F CA 2.251 60.267 58.000 0.026 0.000 1.212 116 F CB -0.653 38.361 39.000 0.023 0.000 0.975 116 F HN 0.307 nan 8.300 nan 0.000 0.476 117 E N -0.681 119.505 120.200 -0.022 0.000 2.171 117 E HA -0.197 4.152 4.350 -0.001 0.000 0.197 117 E C 2.009 178.496 176.600 -0.189 0.000 0.997 117 E CA 1.973 58.312 56.400 -0.102 0.000 0.810 117 E CB -1.293 28.434 29.700 0.045 0.000 0.738 117 E HN 0.364 nan 8.360 nan 0.000 0.467 118 T N 0.893 115.367 114.554 -0.135 0.000 2.904 118 T HA -0.043 4.306 4.350 -0.001 0.000 0.267 118 T C 1.629 176.234 174.700 -0.158 0.000 1.059 118 T CA 0.678 62.711 62.100 -0.111 0.000 1.137 118 T CB -0.234 68.606 68.868 -0.047 0.000 0.879 118 T HN 0.045 nan 8.240 nan 0.000 0.467 119 L N 2.054 123.136 121.223 -0.235 0.000 2.042 119 L HA -0.066 4.274 4.340 -0.001 0.000 0.210 119 L C 2.734 179.474 176.870 -0.216 0.000 1.076 119 L CA 2.337 57.046 54.840 -0.219 0.000 0.749 119 L CB -0.939 40.956 42.059 -0.272 0.000 0.893 119 L HN 0.236 nan 8.230 nan 0.000 0.432 120 K N -0.455 119.769 120.400 -0.293 0.000 2.160 120 K HA -0.208 4.111 4.320 -0.001 0.000 0.206 120 K C 1.431 177.957 176.600 -0.123 0.000 1.047 120 K CA 1.967 58.134 56.287 -0.200 0.000 0.930 120 K CB -1.385 30.996 32.500 -0.198 0.000 0.720 120 K HN 0.732 nan 8.250 nan 0.000 0.450 121 D N -1.505 118.823 120.400 -0.119 0.000 2.339 121 D HA 0.191 4.830 4.640 -0.001 0.000 0.217 121 D C 0.797 177.044 176.300 -0.089 0.000 1.050 121 D CA 0.559 54.503 54.000 -0.094 0.000 0.856 121 D CB -0.752 39.991 40.800 -0.094 0.000 0.922 121 D HN 0.586 nan 8.370 nan 0.000 0.518 122 R N 1.012 121.459 120.500 -0.087 0.000 2.590 122 R HA -0.187 4.153 4.340 -0.001 0.000 0.245 122 R C 0.127 176.384 176.300 -0.071 0.000 0.853 122 R CA 0.618 56.678 56.100 -0.068 0.000 0.659 122 R CB -2.894 27.375 30.300 -0.051 0.000 1.580 122 R HN 0.477 nan 8.270 nan 0.000 0.531 123 L N 1.409 122.583 121.223 -0.081 0.000 2.439 123 L HA 0.436 4.776 4.340 -0.001 0.000 0.269 123 L C 1.518 178.339 176.870 -0.082 0.000 1.179 123 L CA 0.445 55.219 54.840 -0.111 0.000 0.828 123 L CB 1.538 43.517 42.059 -0.133 0.000 1.106 123 L HN 0.887 nan 8.230 nan 0.000 0.467 124 S N 1.736 117.368 115.700 -0.114 0.000 2.768 124 S HA 0.449 4.918 4.470 -0.001 0.000 0.300 124 S C 0.409 174.983 174.600 -0.045 0.000 1.122 124 S CA -0.940 57.225 58.200 -0.059 0.000 0.995 124 S CB 1.434 64.602 63.200 -0.054 0.000 1.195 124 S HN 0.746 nan 8.310 nan 0.000 0.547 125 R N -0.170 120.357 120.500 0.045 0.000 2.480 125 R HA 0.325 4.665 4.340 -0.001 0.000 0.277 125 R C -0.312 176.114 176.300 0.210 0.000 1.008 125 R CA -0.433 55.774 56.100 0.178 0.000 1.090 125 R CB -0.188 30.203 30.300 0.153 0.000 1.234 125 R HN 0.406 nan 8.270 nan 0.000 0.549 126 R N 0.935 121.464 120.500 0.048 0.000 2.295 126 R HA 0.227 4.566 4.340 -0.001 0.000 0.324 126 R C -1.550 174.743 176.300 -0.012 0.000 0.968 126 R CA -0.479 55.663 56.100 0.071 0.000 0.837 126 R CB 0.841 31.145 30.300 0.006 0.000 1.133 126 R HN 0.118 nan 8.270 nan 0.000 0.450 127 W N 4.789 126.096 121.300 0.011 0.000 2.471 127 W HA 0.464 5.123 4.660 -0.001 0.000 0.318 127 W C -0.135 176.447 176.519 0.104 0.000 1.034 127 W CA -0.498 56.861 57.345 0.024 0.000 1.224 127 W CB 0.809 30.250 29.460 -0.032 0.000 1.335 127 W HN 0.361 nan 8.180 nan 0.000 0.452 128 I N 3.323 124.027 120.570 0.222 0.000 2.562 128 I HA 0.317 4.487 4.170 -0.001 0.000 0.301 128 I C -0.207 176.045 176.117 0.225 0.000 1.003 128 I CA -1.018 60.403 61.300 0.203 0.000 1.127 128 I CB 1.547 39.595 38.000 0.081 0.000 1.304 128 I HN 0.439 nan 8.210 nan 0.000 0.446 129 H N 8.267 127.429 119.070 0.154 0.000 2.818 129 H HA 0.307 4.863 4.556 -0.001 0.000 0.269 129 H C -2.133 173.234 175.328 0.064 0.000 1.277 129 H CA -1.895 54.223 56.048 0.116 0.000 1.290 129 H CB 1.162 31.018 29.762 0.157 0.000 1.479 129 H HN 0.442 nan 8.280 nan 0.000 0.507 130 P HA -0.177 nan 4.420 nan 0.000 0.217 130 P C -1.369 175.775 177.300 -0.260 0.000 1.158 130 P CA 1.448 64.433 63.100 -0.191 0.000 0.887 130 P CB -0.581 31.036 31.700 -0.139 0.000 0.792 131 P HA -0.141 nan 4.420 nan 0.000 0.218 131 P C 1.559 178.782 177.300 -0.128 0.000 1.148 131 P CA 1.984 64.907 63.100 -0.294 0.000 0.822 131 P CB -0.413 31.092 31.700 -0.324 0.000 0.784 132 S N -3.542 112.111 115.700 -0.077 0.000 2.524 132 S HA 0.365 4.834 4.470 -0.001 0.000 0.222 132 S C 1.660 176.295 174.600 0.058 0.000 1.040 132 S CA 0.496 58.754 58.200 0.096 0.000 0.915 132 S CB -0.306 63.059 63.200 0.275 0.000 0.831 132 S HN 0.248 nan 8.310 nan 0.000 0.492 133 G N 1.611 110.433 108.800 0.035 0.000 2.176 133 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.253 133 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.253 133 G C 0.079 175.002 174.900 0.037 0.000 0.979 133 G CA -0.139 44.975 45.100 0.024 0.000 0.641 133 G HN 0.555 nan 8.290 nan 0.000 0.530 134 R N 0.052 120.599 120.500 0.079 0.000 2.449 134 R HA 0.394 4.733 4.340 -0.001 0.000 0.296 134 R C -0.025 176.258 176.300 -0.027 0.000 1.047 134 R CA 0.098 56.187 56.100 -0.019 0.000 1.018 134 R CB 0.945 31.227 30.300 -0.029 0.000 0.962 134 R HN 0.098 nan 8.270 nan 0.000 0.428 135 V N 5.336 125.168 119.914 -0.136 0.000 2.417 135 V HA 0.240 4.359 4.120 -0.001 0.000 0.291 135 V C -0.964 175.001 176.094 -0.215 0.000 1.024 135 V CA -0.681 61.584 62.300 -0.058 0.000 0.861 135 V CB 1.287 33.104 31.823 -0.009 0.000 0.985 135 V HN 0.586 nan 8.190 nan 0.000 0.436 136 Y N 3.507 123.805 120.300 -0.003 0.000 2.402 136 Y HA 0.388 4.938 4.550 -0.001 0.000 0.332 136 Y C 0.553 176.383 175.900 -0.118 0.000 0.960 136 Y CA -0.646 57.399 58.100 -0.092 0.000 1.228 136 Y CB 1.013 39.413 38.460 -0.100 0.000 1.120 136 Y HN 0.566 nan 8.280 nan 0.000 0.491 137 N N 4.356 122.897 118.700 -0.266 0.000 2.414 137 N HA 0.140 4.879 4.740 -0.001 0.000 0.256 137 N C 0.682 175.956 175.510 -0.394 0.000 1.029 137 N CA 0.001 52.809 53.050 -0.402 0.000 0.948 137 N CB 0.965 38.864 38.487 -0.979 0.000 1.102 137 N HN 0.821 nan 8.380 nan 0.000 0.496 138 L N 1.838 122.987 121.223 -0.125 0.000 2.349 138 L HA -0.118 4.222 4.340 -0.001 0.000 0.220 138 L C 0.781 177.569 176.870 -0.137 0.000 1.130 138 L CA 0.803 55.567 54.840 -0.127 0.000 0.791 138 L CB -0.149 41.912 42.059 0.003 0.000 0.918 138 L HN 0.439 nan 8.230 nan 0.000 0.444 139 D N -0.378 119.941 120.400 -0.135 0.000 2.348 139 D HA -0.038 4.601 4.640 -0.001 0.000 0.211 139 D C 1.298 177.655 176.300 0.095 0.000 0.998 139 D CA 0.776 54.780 54.000 0.007 0.000 0.873 139 D CB 0.424 41.294 40.800 0.117 0.000 0.925 139 D HN 0.527 nan 8.370 nan 0.000 0.524 140 F N -1.471 118.474 119.950 -0.008 0.000 2.953 140 F HA 0.270 4.796 4.527 -0.001 0.000 0.382 140 F C -0.205 175.569 175.800 -0.043 0.000 0.965 140 F CA -0.635 57.355 58.000 -0.018 0.000 1.081 140 F CB -0.138 38.865 39.000 0.006 0.000 1.132 140 F HN -0.187 nan 8.300 nan 0.000 0.567 141 N N 1.225 119.792 118.700 -0.223 0.000 2.666 141 N HA 0.218 4.957 4.740 -0.001 0.000 0.253 141 N C -3.485 171.944 175.510 -0.134 0.000 1.621 141 N CA -1.130 51.853 53.050 -0.111 0.000 0.785 141 N CB 0.770 39.255 38.487 -0.002 0.000 1.332 141 N HN 0.043 nan 8.380 nan 0.000 0.514 142 P HA 0.251 nan 4.420 nan 0.000 0.272 142 P C -2.531 174.648 177.300 -0.202 0.000 1.230 142 P CA -0.610 62.325 63.100 -0.275 0.000 0.788 142 P CB 0.544 31.901 31.700 -0.572 0.000 0.949 143 P HA 0.073 nan 4.420 nan 0.000 0.274 143 P C 0.852 177.972 177.300 -0.300 0.000 1.246 143 P CA -0.008 62.776 63.100 -0.527 0.000 0.795 143 P CB 0.540 31.701 31.700 -0.898 0.000 1.006 144 H N -0.565 118.419 119.070 -0.143 0.000 2.353 144 H HA 0.009 4.564 4.556 -0.001 0.000 0.300 144 H C 0.447 175.736 175.328 -0.065 0.000 1.090 144 H CA 1.187 57.195 56.048 -0.066 0.000 1.327 144 H CB -0.400 29.331 29.762 -0.051 0.000 1.383 144 H HN 0.074 nan 8.280 nan 0.000 0.508 145 V N 1.501 121.404 119.914 -0.018 0.000 2.409 145 V HA 0.062 4.181 4.120 -0.001 0.000 0.291 145 V C -0.249 175.758 176.094 -0.146 0.000 1.020 145 V CA -0.934 61.339 62.300 -0.046 0.000 0.848 145 V CB 1.567 33.358 31.823 -0.052 0.000 0.990 145 V HN 0.374 nan 8.190 nan 0.000 0.430 146 H N 3.926 122.874 119.070 -0.204 0.000 3.140 146 H HA 0.250 4.806 4.556 -0.001 0.000 0.316 146 H C 1.338 176.432 175.328 -0.389 0.000 0.986 146 H CA 1.685 57.526 56.048 -0.345 0.000 1.397 146 H CB 0.488 30.081 29.762 -0.281 0.000 1.377 146 H HN 1.072 nan 8.280 nan 0.000 0.585 147 G N 4.307 112.376 108.800 -1.218 0.000 2.166 147 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.260 147 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.260 147 G C -0.138 174.561 174.900 -0.335 0.000 0.986 147 G CA 0.505 45.136 45.100 -0.782 0.000 0.683 147 G HN 0.558 nan 8.290 nan 0.000 0.527 148 I N 0.251 120.601 120.570 -0.367 0.000 2.545 148 I HA 0.334 4.504 4.170 -0.001 0.000 0.292 148 I C -0.350 175.548 176.117 -0.366 0.000 1.040 148 I CA -1.505 59.642 61.300 -0.255 0.000 1.068 148 I CB 1.783 39.674 38.000 -0.182 0.000 1.251 148 I HN 0.093 nan 8.210 nan 0.000 0.424 149 D N 4.097 124.337 120.400 -0.268 0.000 2.371 149 D HA 0.055 4.695 4.640 -0.001 0.000 0.256 149 D C 0.888 177.048 176.300 -0.234 0.000 1.193 149 D CA 0.219 54.033 54.000 -0.310 0.000 0.881 149 D CB 1.000 41.551 40.800 -0.415 0.000 1.143 149 D HN 0.304 nan 8.370 nan 0.000 0.473 150 D N 2.896 123.180 120.400 -0.193 0.000 2.116 150 D HA -0.166 4.474 4.640 -0.001 0.000 0.193 150 D C 2.006 178.295 176.300 -0.018 0.000 0.998 150 D CA 1.120 55.078 54.000 -0.070 0.000 0.836 150 D CB -0.117 40.650 40.800 -0.055 0.000 0.951 150 D HN 0.313 nan 8.370 nan 0.000 0.449 151 V N 0.728 120.621 119.914 -0.035 0.000 2.270 151 V HA -0.195 3.924 4.120 -0.001 0.000 0.245 151 V C 2.557 178.613 176.094 -0.062 0.000 1.043 151 V CA 2.368 64.645 62.300 -0.039 0.000 1.014 151 V CB -0.954 30.843 31.823 -0.043 0.000 0.645 151 V HN 0.393 nan 8.190 nan 0.000 0.447 152 T N -3.256 111.217 114.554 -0.134 0.000 3.037 152 T HA 0.336 4.685 4.350 -0.001 0.000 0.251 152 T C 1.593 176.257 174.700 -0.060 0.000 1.079 152 T CA 0.983 63.031 62.100 -0.085 0.000 1.067 152 T CB 0.737 69.557 68.868 -0.080 0.000 0.948 152 T HN 1.045 nan 8.240 nan 0.000 0.496 153 G N 1.402 110.149 108.800 -0.088 0.000 2.184 153 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.264 153 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.264 153 G C -0.213 174.664 174.900 -0.039 0.000 0.975 153 G CA 0.272 45.336 45.100 -0.060 0.000 0.642 153 G HN 0.683 nan 8.290 nan 0.000 0.536 154 E N 1.770 121.956 120.200 -0.023 0.000 2.349 154 E HA 0.399 4.749 4.350 -0.001 0.000 0.265 154 E C -1.998 174.647 176.600 0.075 0.000 1.064 154 E CA -1.724 54.716 56.400 0.067 0.000 0.886 154 E CB 1.078 30.903 29.700 0.210 0.000 1.036 154 E HN 0.234 nan 8.360 nan 0.000 0.413 155 P HA -0.027 nan 4.420 nan 0.000 0.269 155 P C -0.580 176.792 177.300 0.120 0.000 1.209 155 P CA 0.388 63.523 63.100 0.059 0.000 0.776 155 P CB 0.726 32.451 31.700 0.042 0.000 0.876 156 L N 1.594 122.882 121.223 0.108 0.000 2.400 156 L HA 0.550 4.890 4.340 -0.001 0.000 0.264 156 L C 0.202 177.176 176.870 0.173 0.000 1.061 156 L CA -1.261 53.688 54.840 0.182 0.000 0.799 156 L CB 1.317 43.508 42.059 0.221 0.000 1.240 156 L HN 0.102 nan 8.230 nan 0.000 0.461 157 V N 0.782 120.770 119.914 0.123 0.000 2.483 157 V HA 0.218 4.338 4.120 -0.001 0.000 0.297 157 V C -0.228 175.753 176.094 -0.187 0.000 1.027 157 V CA -0.583 61.705 62.300 -0.020 0.000 0.855 157 V CB 1.529 33.328 31.823 -0.039 0.000 0.995 157 V HN 0.725 nan 8.190 nan 0.000 0.424 158 Q N 3.719 123.202 119.800 -0.530 0.000 2.297 158 Q HA 0.253 4.592 4.340 -0.001 0.000 0.267 158 Q C -0.255 175.444 176.000 -0.501 0.000 1.006 158 Q CA -0.051 55.149 55.803 -1.005 0.000 0.896 158 Q CB 0.760 28.583 28.738 -1.525 0.000 1.186 158 Q HN 0.686 nan 8.270 nan 0.000 0.392 159 Q N 1.689 121.256 119.800 -0.388 0.000 2.259 159 Q HA 0.282 4.622 4.340 -0.001 0.000 0.246 159 Q C -0.220 175.671 176.000 -0.181 0.000 0.920 159 Q CA -0.104 55.571 55.803 -0.213 0.000 0.895 159 Q CB 0.987 29.648 28.738 -0.129 0.000 1.220 159 Q HN 0.739 nan 8.270 nan 0.000 0.439 160 E N 2.201 122.325 120.200 -0.127 0.000 2.373 160 E HA 0.184 4.533 4.350 -0.001 0.000 0.263 160 E C -0.106 176.453 176.600 -0.069 0.000 1.073 160 E CA -0.256 56.085 56.400 -0.098 0.000 0.894 160 E CB 0.254 29.907 29.700 -0.079 0.000 1.008 160 E HN 0.655 nan 8.360 nan 0.000 0.420 176 D N 1.717 122.147 120.400 0.050 0.000 2.352 176 D HA 0.252 4.891 4.640 -0.001 0.000 0.236 176 D C -0.526 175.802 176.300 0.046 0.000 1.148 176 D CA 0.545 54.575 54.000 0.051 0.000 0.844 176 D CB 0.682 41.523 40.800 0.068 0.000 0.933 176 D HN 0.178 nan 8.370 nan 0.000 0.507 177 V N 1.479 121.418 119.914 0.043 0.000 2.266 177 V HA 0.325 4.445 4.120 -0.001 0.000 0.266 177 V C 0.419 176.527 176.094 0.024 0.000 1.036 177 V CA -1.055 61.270 62.300 0.042 0.000 0.828 177 V CB 0.931 32.788 31.823 0.057 0.000 1.081 177 V HN 0.111 nan 8.190 nan 0.000 0.449 178 A N 3.098 125.923 122.820 0.007 0.000 2.520 178 A HA 0.490 4.809 4.320 -0.001 0.000 0.245 178 A C 1.670 179.248 177.584 -0.011 0.000 1.072 178 A CA 0.677 52.710 52.037 -0.006 0.000 0.761 178 A CB 0.263 19.249 19.000 -0.023 0.000 1.004 178 A HN 0.994 nan 8.150 nan 0.000 0.499 179 K N 4.349 124.744 120.400 -0.009 0.000 2.044 179 K HA -0.160 4.159 4.320 -0.001 0.000 0.210 179 K C -0.171 176.410 176.600 -0.032 0.000 1.049 179 K CA 2.082 58.361 56.287 -0.013 0.000 0.927 179 K CB -2.251 30.243 32.500 -0.010 0.000 0.713 179 K HN 0.787 nan 8.250 nan 0.000 0.443 180 P HA -0.100 nan 4.420 nan 0.000 0.219 180 P C 1.389 178.620 177.300 -0.115 0.000 1.146 180 P CA 1.052 64.110 63.100 -0.069 0.000 0.808 180 P CB -0.022 31.640 31.700 -0.062 0.000 0.779 181 V N 0.301 120.146 119.914 -0.114 0.000 2.453 181 V HA -0.164 3.955 4.120 -0.001 0.000 0.247 181 V C 2.666 178.661 176.094 -0.166 0.000 1.048 181 V CA 1.237 63.422 62.300 -0.192 0.000 1.049 181 V CB -0.847 30.909 31.823 -0.111 0.000 0.672 181 V HN -0.017 nan 8.190 nan 0.000 0.457 182 I N -0.098 120.447 120.570 -0.042 0.000 2.202 182 I HA -0.124 4.046 4.170 -0.001 0.000 0.242 182 I C 2.645 178.751 176.117 -0.017 0.000 1.091 182 I CA 1.387 62.699 61.300 0.021 0.000 1.368 182 I CB -1.215 36.799 38.000 0.023 0.000 1.058 182 I HN 0.330 nan 8.210 nan 0.000 0.410 183 E N 0.678 120.847 120.200 -0.051 0.000 2.058 183 E HA -0.236 4.113 4.350 -0.001 0.000 0.194 183 E C 2.174 178.725 176.600 -0.081 0.000 0.997 183 E CA 0.971 57.337 56.400 -0.056 0.000 0.801 183 E CB -0.729 28.938 29.700 -0.055 0.000 0.746 183 E HN 0.317 nan 8.360 nan 0.000 0.450 184 L N 0.288 121.415 121.223 -0.160 0.000 1.971 184 L HA -0.239 4.100 4.340 -0.001 0.000 0.215 184 L C 2.327 179.102 176.870 -0.159 0.000 1.072 184 L CA 1.854 56.558 54.840 -0.226 0.000 0.758 184 L CB -0.885 40.921 42.059 -0.423 0.000 0.889 184 L HN 0.182 nan 8.230 nan 0.000 0.433 185 Y N -0.735 119.549 120.300 -0.026 0.000 2.352 185 Y HA -0.230 4.320 4.550 -0.000 0.000 0.292 185 Y C 2.638 178.505 175.900 -0.056 0.000 1.136 185 Y CA 1.087 59.168 58.100 -0.031 0.000 1.227 185 Y CB -0.192 38.256 38.460 -0.020 0.000 0.991 185 Y HN 0.253 nan 8.280 nan 0.000 0.545 186 K N 0.163 120.606 120.400 0.073 0.000 2.097 186 K HA -0.150 4.169 4.320 -0.001 0.000 0.206 186 K C 2.107 178.698 176.600 -0.016 0.000 1.049 186 K CA 1.501 57.787 56.287 -0.002 0.000 0.933 186 K CB -0.049 32.438 32.500 -0.021 0.000 0.717 186 K HN 0.122 nan 8.250 nan 0.000 0.442 187 S N 0.694 116.389 115.700 -0.009 0.000 2.368 187 S HA -0.033 4.436 4.470 -0.001 0.000 0.224 187 S C 1.617 176.216 174.600 -0.001 0.000 1.029 187 S CA 0.777 58.968 58.200 -0.014 0.000 0.988 187 S CB -0.118 63.068 63.200 -0.023 0.000 0.838 187 S HN 0.313 nan 8.310 nan 0.000 0.462 188 R N 0.868 121.385 120.500 0.029 0.000 2.285 188 R HA 0.030 4.369 4.340 -0.001 0.000 0.213 188 R C 1.514 177.821 176.300 0.011 0.000 1.068 188 R CA 0.721 56.845 56.100 0.040 0.000 1.004 188 R CB -0.949 29.414 30.300 0.105 0.000 0.873 188 R HN 0.536 nan 8.270 nan 0.000 0.467 189 G N 1.088 109.881 108.800 -0.012 0.000 2.221 189 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.265 189 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.265 189 G C 0.615 175.459 174.900 -0.092 0.000 1.041 189 G CA 0.491 45.555 45.100 -0.061 0.000 0.807 189 G HN 0.358 nan 8.290 nan 0.000 0.502 190 V N -3.103 116.768 119.914 -0.072 0.000 3.528 190 V HA 0.682 4.802 4.120 -0.001 0.000 0.294 190 V C 0.932 176.929 176.094 -0.162 0.000 1.404 190 V CA 0.250 62.500 62.300 -0.083 0.000 1.065 190 V CB 0.417 32.214 31.823 -0.044 0.000 0.904 190 V HN 0.577 nan 8.190 nan 0.000 0.435 191 L N 2.293 123.384 121.223 -0.221 0.000 2.349 191 L HA 0.555 4.895 4.340 -0.001 0.000 0.275 191 L C -0.447 176.115 176.870 -0.514 0.000 1.115 191 L CA 0.423 55.142 54.840 -0.202 0.000 0.820 191 L CB 0.191 42.212 42.059 -0.063 0.000 1.135 191 L HN 0.337 nan 8.230 nan 0.000 0.445 192 H N 4.959 124.003 119.070 -0.043 0.000 3.092 192 H HA 0.308 4.864 4.556 -0.001 0.000 0.308 192 H C -0.994 174.232 175.328 -0.169 0.000 1.047 192 H CA -0.551 55.419 56.048 -0.129 0.000 1.466 192 H CB 1.160 30.924 29.762 0.002 0.000 1.597 192 H HN 0.671 nan 8.280 nan 0.000 0.512 193 Q N 1.907 121.540 119.800 -0.279 0.000 2.227 193 Q HA 0.496 4.835 4.340 -0.001 0.000 0.245 193 Q C -0.866 174.791 176.000 -0.570 0.000 0.926 193 Q CA -0.509 55.169 55.803 -0.208 0.000 0.895 193 Q CB 1.846 30.508 28.738 -0.126 0.000 1.230 193 Q HN 0.345 nan 8.270 nan 0.000 0.450 194 F N -0.190 119.781 119.950 0.036 0.000 2.561 194 F HA 0.274 4.801 4.527 -0.001 0.000 0.313 194 F C -0.063 175.758 175.800 0.035 0.000 1.126 194 F CA -0.834 57.181 58.000 0.025 0.000 0.918 194 F CB 2.042 41.071 39.000 0.049 0.000 1.199 194 F HN 0.365 nan 8.300 nan 0.000 0.444 195 S N 1.180 116.981 115.700 0.168 0.000 2.572 195 S HA 0.342 4.811 4.470 -0.001 0.000 0.279 195 S C 0.539 175.231 174.600 0.152 0.000 1.341 195 S CA -0.416 57.857 58.200 0.122 0.000 1.043 195 S CB 0.851 64.100 63.200 0.082 0.000 0.887 195 S HN 0.934 nan 8.310 nan 0.000 0.516 196 G N 1.353 110.229 108.800 0.127 0.000 2.254 196 G HA2 0.395 4.355 3.960 -0.001 0.000 0.253 196 G HA3 0.395 4.355 3.960 -0.001 0.000 0.253 196 G C -0.038 174.936 174.900 0.124 0.000 1.246 196 G CA 0.110 45.284 45.100 0.125 0.000 0.946 196 G HN 0.656 nan 8.290 nan 0.000 0.474 197 T N 1.374 116.001 114.554 0.122 0.000 2.733 197 T HA 0.277 4.627 4.350 -0.001 0.000 0.312 197 T C -0.608 174.155 174.700 0.105 0.000 1.590 197 T CA -0.741 61.428 62.100 0.116 0.000 1.005 197 T CB 0.914 69.859 68.868 0.128 0.000 1.528 197 T HN 0.583 nan 8.240 nan 0.000 0.496 198 E N 1.100 121.357 120.200 0.096 0.000 2.442 198 E HA 0.108 4.457 4.350 -0.001 0.000 0.262 198 E C 0.833 177.487 176.600 0.091 0.000 1.004 198 E CA 0.155 56.605 56.400 0.084 0.000 0.928 198 E CB 0.543 30.288 29.700 0.074 0.000 0.937 198 E HN 0.567 nan 8.360 nan 0.000 0.446 199 T N 2.687 117.288 114.554 0.078 0.000 2.759 199 T HA -0.160 4.190 4.350 -0.001 0.000 0.269 199 T C 1.313 176.084 174.700 0.119 0.000 1.042 199 T CA 1.137 63.286 62.100 0.082 0.000 1.140 199 T CB -0.115 68.782 68.868 0.048 0.000 0.864 199 T HN 0.355 nan 8.240 nan 0.000 0.455 200 N N 0.941 119.700 118.700 0.098 0.000 2.223 200 N HA -0.051 4.688 4.740 -0.001 0.000 0.185 200 N C 1.843 177.450 175.510 0.163 0.000 1.016 200 N CA 0.782 53.910 53.050 0.129 0.000 0.863 200 N CB -0.134 38.397 38.487 0.073 0.000 0.983 200 N HN 0.254 nan 8.380 nan 0.000 0.429 201 K N 0.688 121.177 120.400 0.147 0.000 2.097 201 K HA 0.030 4.349 4.320 -0.001 0.000 0.206 201 K C 1.978 178.738 176.600 0.267 0.000 1.049 201 K CA 0.643 57.040 56.287 0.184 0.000 0.933 201 K CB -0.271 32.335 32.500 0.176 0.000 0.717 201 K HN 0.326 nan 8.250 nan 0.000 0.442 202 I N -0.556 120.135 120.570 0.201 0.000 2.716 202 I HA -0.150 4.020 4.170 -0.001 0.000 0.259 202 I C 2.335 178.494 176.117 0.070 0.000 1.172 202 I CA 0.232 61.593 61.300 0.101 0.000 1.478 202 I CB -0.192 37.714 38.000 -0.158 0.000 1.104 202 I HN 0.267 nan 8.210 nan 0.000 0.439 203 W N 4.353 125.633 121.300 -0.033 0.000 2.301 203 W HA -0.200 4.459 4.660 -0.001 0.000 0.325 203 W C -0.700 175.826 176.519 0.012 0.000 1.250 203 W CA 2.136 59.467 57.345 -0.025 0.000 1.261 203 W CB -1.502 27.945 29.460 -0.021 0.000 1.157 203 W HN 0.061 nan 8.180 nan 0.000 0.473 204 P HA -0.247 nan 4.420 nan 0.000 0.217 204 P C 1.061 178.120 177.300 -0.402 0.000 1.148 204 P CA 1.958 64.773 63.100 -0.475 0.000 0.828 204 P CB -0.691 30.768 31.700 -0.401 0.000 0.783 205 Y N -0.197 120.010 120.300 -0.154 0.000 2.200 205 Y HA -0.122 4.427 4.550 -0.000 0.000 0.290 205 Y C 2.691 178.516 175.900 -0.126 0.000 1.137 205 Y CA 0.659 58.729 58.100 -0.050 0.000 1.163 205 Y CB -1.166 37.381 38.460 0.145 0.000 0.988 205 Y HN -0.256 nan 8.280 nan 0.000 0.518 206 V N -1.025 118.799 119.914 -0.151 0.000 2.453 206 V HA -0.298 3.822 4.120 -0.001 0.000 0.247 206 V C 1.917 177.842 176.094 -0.282 0.000 1.048 206 V CA 1.719 63.895 62.300 -0.207 0.000 1.049 206 V CB -0.827 30.830 31.823 -0.278 0.000 0.672 206 V HN 0.428 nan 8.190 nan 0.000 0.457 207 Y N 1.584 121.419 120.300 -0.774 0.000 2.181 207 Y HA -0.258 4.291 4.550 -0.001 0.000 0.288 207 Y C 2.663 178.462 175.900 -0.168 0.000 1.146 207 Y CA 2.289 60.059 58.100 -0.549 0.000 1.164 207 Y CB -0.564 37.460 38.460 -0.726 0.000 0.982 207 Y HN 0.215 nan 8.280 nan 0.000 0.515 208 T N 1.187 115.787 114.554 0.077 0.000 2.746 208 T HA -0.184 4.165 4.350 -0.001 0.000 0.267 208 T C 2.046 176.699 174.700 -0.078 0.000 1.039 208 T CA 1.737 63.870 62.100 0.056 0.000 1.142 208 T CB -0.545 68.340 68.868 0.028 0.000 0.866 208 T HN 0.297 nan 8.240 nan 0.000 0.444 209 L N -0.426 120.713 121.223 -0.140 0.000 2.042 209 L HA -0.083 4.257 4.340 -0.001 0.000 0.210 209 L C 2.277 178.874 176.870 -0.455 0.000 1.076 209 L CA 1.492 56.155 54.840 -0.296 0.000 0.749 209 L CB -0.551 41.284 42.059 -0.373 0.000 0.893 209 L HN 0.225 nan 8.230 nan 0.000 0.432 210 F N -1.029 118.578 119.950 -0.571 0.000 2.206 210 F HA -0.141 4.386 4.527 -0.001 0.000 0.298 210 F C 2.878 178.218 175.800 -0.767 0.000 1.090 210 F CA 1.295 58.774 58.000 -0.868 0.000 1.323 210 F CB -0.498 37.532 39.000 -1.617 0.000 1.028 210 F HN -0.068 nan 8.300 nan 0.000 0.492 211 S N 0.080 115.554 115.700 -0.377 0.000 2.400 211 S HA -0.179 4.291 4.470 -0.001 0.000 0.232 211 S C 1.855 176.414 174.600 -0.069 0.000 1.025 211 S CA 1.295 59.458 58.200 -0.062 0.000 0.993 211 S CB -0.363 62.882 63.200 0.075 0.000 0.808 211 S HN 0.326 nan 8.310 nan 0.000 0.478 212 N N 0.826 119.450 118.700 -0.126 0.000 2.512 212 N HA 0.026 4.765 4.740 -0.001 0.000 0.183 212 N C 1.219 176.655 175.510 -0.124 0.000 1.073 212 N CA 0.716 53.705 53.050 -0.101 0.000 0.911 212 N CB 0.044 38.466 38.487 -0.110 0.000 0.964 212 N HN 0.549 nan 8.380 nan 0.000 0.447 213 K N -0.826 119.464 120.400 -0.184 0.000 2.474 213 K HA 0.264 4.583 4.320 -0.001 0.000 0.202 213 K C -0.087 176.420 176.600 -0.155 0.000 1.248 213 K CA 0.215 56.394 56.287 -0.180 0.000 0.946 213 K CB 1.638 33.981 32.500 -0.262 0.000 1.102 213 K HN -0.050 nan 8.250 nan 0.000 0.541 214 I N 1.990 122.469 120.570 -0.151 0.000 2.533 214 I HA 0.172 4.341 4.170 -0.001 0.000 0.290 214 I C -0.289 175.884 176.117 0.093 0.000 1.056 214 I CA -0.471 60.785 61.300 -0.074 0.000 1.057 214 I CB 1.881 39.811 38.000 -0.118 0.000 1.240 214 I HN -0.106 nan 8.210 nan 0.000 0.423 215 T N 7.369 121.975 114.554 0.088 0.000 2.870 215 T HA 0.212 4.561 4.350 -0.001 0.000 0.300 215 T C -2.366 172.387 174.700 0.088 0.000 0.989 215 T CA -0.808 61.352 62.100 0.100 0.000 1.139 215 T CB 0.340 69.248 68.868 0.065 0.000 0.920 215 T HN 0.276 nan 8.240 nan 0.000 0.537 216 P HA 0.038 nan 4.420 nan 0.000 0.261 216 P C 1.187 178.396 177.300 -0.152 0.000 1.183 216 P CA 0.009 62.950 63.100 -0.265 0.000 0.761 216 P CB 0.113 31.716 31.700 -0.161 0.000 0.785 217 I N 1.723 122.154 120.570 -0.231 0.000 2.614 217 I HA -0.223 3.946 4.170 -0.001 0.000 0.258 217 I C 1.346 177.385 176.117 -0.130 0.000 1.189 217 I CA 1.020 62.229 61.300 -0.152 0.000 1.462 217 I CB -0.707 37.169 38.000 -0.207 0.000 1.092 217 I HN 0.269 nan 8.210 nan 0.000 0.442 218 Q N 1.950 121.675 119.800 -0.125 0.000 2.444 218 Q HA 0.016 4.355 4.340 -0.001 0.000 0.206 218 Q C 1.767 177.916 176.000 0.247 0.000 0.948 218 Q CA 1.187 56.993 55.803 0.004 0.000 0.946 218 Q CB -0.246 28.503 28.738 0.018 0.000 1.027 218 Q HN 0.704 nan 8.270 nan 0.000 0.513 219 S N -0.703 115.070 115.700 0.123 0.000 2.540 219 S HA 0.206 4.676 4.470 -0.001 0.000 0.218 219 S C 0.362 175.026 174.600 0.106 0.000 0.977 219 S CA -0.558 57.710 58.200 0.114 0.000 0.918 219 S CB 0.253 63.500 63.200 0.077 0.000 0.806 219 S HN 0.152 nan 8.310 nan 0.000 0.496 220 K N 1.259 121.733 120.400 0.123 0.000 2.106 220 K HA 0.340 4.659 4.320 -0.001 0.000 0.246 220 K C 0.869 177.544 176.600 0.124 0.000 0.987 220 K CA -0.511 55.837 56.287 0.102 0.000 0.904 220 K CB 1.025 33.573 32.500 0.080 0.000 1.071 220 K HN 0.114 nan 8.250 nan 0.000 0.453 221 E N 1.214 121.465 120.200 0.085 0.000 2.077 221 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 221 E C 0.158 176.817 176.600 0.099 0.000 0.989 221 E CA 0.830 57.273 56.400 0.072 0.000 0.800 221 E CB 0.084 29.813 29.700 0.049 0.000 0.746 221 E HN 0.629 nan 8.360 nan 0.000 0.452 222 A N 1.327 124.206 122.820 0.097 0.000 3.063 222 A HA 0.018 4.338 4.320 -0.001 0.000 0.263 222 A C -0.675 176.977 177.584 0.114 0.000 1.736 222 A CA -0.287 51.807 52.037 0.095 0.000 1.408 222 A CB -0.917 18.131 19.000 0.081 0.000 1.108 222 A HN 0.400 nan 8.150 nan 0.000 0.621 223 Y N 1.930 122.228 120.300 -0.003 0.000 2.804 223 Y HA 0.064 4.613 4.550 -0.001 0.000 0.338 223 Y C 0.993 176.884 175.900 -0.015 0.000 1.252 223 Y CA 0.650 58.743 58.100 -0.012 0.000 1.576 223 Y CB -0.200 38.250 38.460 -0.017 0.000 1.223 223 Y HN 0.603 nan 8.280 nan 0.000 0.536 224 L N 2.999 123.940 121.223 -0.469 0.000 4.625 224 L HA -0.329 4.010 4.340 -0.001 0.000 0.428 224 L C 0.438 177.243 176.870 -0.110 0.000 1.129 224 L CA 0.993 55.595 54.840 -0.396 0.000 0.978 224 L CB -1.210 40.507 42.059 -0.570 0.000 2.043 224 L HN 0.668 nan 8.230 nan 0.000 0.847 225 E N 0.553 120.720 120.200 -0.055 0.000 2.257 225 E HA 0.162 4.511 4.350 -0.001 0.000 0.278 225 E C 0.153 176.829 176.600 0.125 0.000 1.049 225 E CA -0.515 55.894 56.400 0.014 0.000 0.876 225 E CB 0.526 30.243 29.700 0.029 0.000 1.035 225 E HN 0.103 nan 8.360 nan 0.000 0.419 226 H N 2.624 121.676 119.070 -0.030 0.000 2.707 226 H HA -0.019 4.537 4.556 -0.001 0.000 0.359 226 H C 1.042 176.448 175.328 0.130 0.000 1.113 226 H CA 0.002 56.083 56.048 0.056 0.000 1.422 226 H CB 0.816 30.605 29.762 0.047 0.000 1.443 226 H HN 0.571 nan 8.280 nan 0.000 0.591 227 H N 2.895 122.071 119.070 0.176 0.000 2.390 227 H HA -0.210 4.346 4.556 -0.001 0.000 0.298 227 H C 1.268 176.672 175.328 0.127 0.000 1.106 227 H CA 2.085 58.243 56.048 0.182 0.000 1.297 227 H CB 0.129 30.065 29.762 0.289 0.000 1.375 227 H HN 0.918 nan 8.280 nan 0.000 0.509 228 H N -0.419 118.743 119.070 0.153 0.000 2.547 228 H HA 0.076 4.631 4.556 -0.001 0.000 0.274 228 H C 0.450 175.613 175.328 -0.276 0.000 1.024 228 H CA 0.119 56.136 56.048 -0.052 0.000 1.155 228 H CB -1.034 28.782 29.762 0.091 0.000 1.344 228 H HN 0.454 nan 8.280 nan 0.000 0.598 229 H N 0.206 119.147 119.070 -0.215 0.000 2.610 229 H HA 0.326 4.881 4.556 -0.001 0.000 0.336 229 H C -1.084 174.156 175.328 -0.146 0.000 1.087 229 H CA 0.029 55.974 56.048 -0.171 0.000 1.405 229 H CB 0.211 29.966 29.762 -0.012 0.000 1.460 229 H HN 0.743 nan 8.280 nan 0.000 0.538 230 H N 3.468 122.134 119.070 -0.672 0.000 2.840 230 H HA 0.119 4.674 4.556 -0.001 0.000 0.340 230 H C -0.574 174.440 175.328 -0.525 0.000 1.004 230 H CA -0.779 55.020 56.048 -0.416 0.000 1.288 230 H CB 1.381 31.015 29.762 -0.212 0.000 1.607 230 H HN 0.671 nan 8.280 nan 0.000 0.522 231 H N 0.000 118.948 119.070 -0.203 0.000 2.539 231 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 231 H CA 0.000 56.010 56.048 -0.064 0.000 1.023 231 H CB 0.000 29.817 29.762 0.091 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496