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 3b49_1_A DATA FIRST_RESID 5 DATA SEQUENCE KIDFKKEEKK FYAPKRKPER IFVPEXNFLX VDGKGDPDGE EYQKAVQSLY DATA SEQUENCE AIAYTIKXSK XGETRLDGYS DFVVPPLEGF WWSEGKFDLK DRDAWLWTSI DATA SEQUENCE LRQPDFVTEE VLEWAKEVAR KKKPDVDTSR VKLVRFEEGE CVQXXHVGPF DATA SEQUENCE SEEVHTVAEX HQFXETEGLR NDTGAIRKHH EIYLSDPRKA NPEKXKTILR DATA SEQUENCE LPVS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.596 176.600 -0.006 0.000 0.988 5 K CA 0.000 56.299 56.287 0.020 0.000 0.838 5 K CB 0.000 32.502 32.500 0.003 0.000 1.064 6 I N 3.025 123.591 120.570 -0.008 0.000 2.496 6 I HA 0.113 4.284 4.170 0.001 0.000 0.285 6 I C -0.142 175.836 176.117 -0.231 0.000 1.080 6 I CA 0.298 61.509 61.300 -0.148 0.000 1.404 6 I CB 0.703 38.560 38.000 -0.239 0.000 1.403 6 I HN 0.463 nan 8.210 nan 0.000 0.539 7 D N 6.531 126.776 120.400 -0.257 0.000 2.358 7 D HA 0.183 4.824 4.640 0.001 0.000 0.253 7 D C 0.412 176.615 176.300 -0.162 0.000 1.288 7 D CA -0.439 53.441 54.000 -0.199 0.000 0.950 7 D CB 0.733 41.486 40.800 -0.078 0.000 1.197 7 D HN 0.213 nan 8.370 nan 0.000 0.550 8 F N 2.176 122.090 119.950 -0.060 0.000 2.134 8 F HA -0.048 4.479 4.527 -0.000 0.000 0.299 8 F C 2.344 178.011 175.800 -0.221 0.000 1.097 8 F CA 0.949 58.888 58.000 -0.101 0.000 1.264 8 F CB -0.200 38.702 39.000 -0.163 0.000 1.001 8 F HN 0.276 nan 8.300 nan 0.000 0.479 9 K N 0.253 120.517 120.400 -0.228 0.000 2.057 9 K HA -0.177 4.144 4.320 0.001 0.000 0.207 9 K C 2.011 178.640 176.600 0.048 0.000 1.049 9 K CA 1.459 57.621 56.287 -0.208 0.000 0.931 9 K CB -0.183 32.228 32.500 -0.149 0.000 0.714 9 K HN 0.236 nan 8.250 nan 0.000 0.440 10 K N 0.606 121.025 120.400 0.031 0.000 2.116 10 K HA -0.091 4.230 4.320 0.001 0.000 0.203 10 K C 1.857 178.504 176.600 0.078 0.000 1.052 10 K CA 1.065 57.382 56.287 0.050 0.000 0.952 10 K CB 0.146 32.659 32.500 0.021 0.000 0.729 10 K HN 0.191 nan 8.250 nan 0.000 0.446 11 E N 0.601 120.863 120.200 0.103 0.000 2.230 11 E HA -0.061 4.290 4.350 0.001 0.000 0.192 11 E C -0.092 176.610 176.600 0.170 0.000 0.987 11 E CA 0.631 57.104 56.400 0.121 0.000 0.841 11 E CB 0.404 30.178 29.700 0.124 0.000 0.783 11 E HN 0.260 nan 8.360 nan 0.000 0.481 12 E N 0.540 120.899 120.200 0.265 0.000 3.786 12 E HA 0.151 4.502 4.350 0.001 0.000 0.215 12 E C -0.041 176.719 176.600 0.267 0.000 1.188 12 E CA -0.105 56.468 56.400 0.289 0.000 1.248 12 E CB 0.837 30.873 29.700 0.560 0.000 1.260 12 E HN 0.024 nan 8.360 nan 0.000 0.426 13 K N 1.246 121.724 120.400 0.129 0.000 2.152 13 K HA -0.204 4.117 4.320 0.001 0.000 0.206 13 K C 1.993 178.583 176.600 -0.017 0.000 1.048 13 K CA 1.287 57.635 56.287 0.101 0.000 0.933 13 K CB -0.034 32.496 32.500 0.051 0.000 0.721 13 K HN 0.224 nan 8.250 nan 0.000 0.447 14 K N 0.250 120.530 120.400 -0.201 0.000 2.152 14 K HA -0.151 4.170 4.320 0.001 0.000 0.206 14 K C 1.474 177.867 176.600 -0.345 0.000 1.048 14 K CA 1.548 57.632 56.287 -0.339 0.000 0.933 14 K CB -0.255 31.926 32.500 -0.531 0.000 0.721 14 K HN 0.018 nan 8.250 nan 0.000 0.447 15 F N -0.211 119.671 119.950 -0.114 0.000 2.473 15 F HA 0.118 4.650 4.527 0.007 0.000 0.294 15 F C 1.222 176.722 175.800 -0.500 0.000 1.103 15 F CA 0.242 58.022 58.000 -0.366 0.000 1.442 15 F CB -0.220 38.429 39.000 -0.585 0.000 1.097 15 F HN -0.074 nan 8.300 nan 0.000 0.547 16 Y N -1.052 119.335 120.300 0.145 0.000 2.445 16 Y HA 0.565 5.115 4.550 -0.000 0.000 0.247 16 Y C 1.099 177.026 175.900 0.046 0.000 1.129 16 Y CA -0.129 58.027 58.100 0.095 0.000 1.251 16 Y CB 0.202 38.736 38.460 0.123 0.000 1.176 16 Y HN -0.086 nan 8.280 nan 0.000 0.522 17 A N 1.172 124.063 122.820 0.118 0.000 3.253 17 A HA 0.408 4.729 4.320 0.001 0.000 0.290 17 A C -2.528 175.062 177.584 0.010 0.000 0.950 17 A CA -1.100 50.976 52.037 0.066 0.000 0.986 17 A CB -0.530 18.511 19.000 0.068 0.000 1.104 17 A HN -0.060 nan 8.150 nan 0.000 0.481 18 P HA 0.224 nan 4.420 nan 0.000 0.272 18 P C -0.269 177.012 177.300 -0.031 0.000 1.240 18 P CA 0.013 63.091 63.100 -0.037 0.000 0.791 18 P CB 0.930 32.597 31.700 -0.055 0.000 0.978 19 K N 0.672 121.046 120.400 -0.044 0.000 2.118 19 K HA 0.202 4.522 4.320 0.001 0.000 0.240 19 K C 0.894 177.466 176.600 -0.047 0.000 1.035 19 K CA -0.451 55.812 56.287 -0.040 0.000 0.899 19 K CB 0.439 32.913 32.500 -0.043 0.000 1.085 19 K HN 0.318 nan 8.250 nan 0.000 0.498 20 R N 1.838 122.315 120.500 -0.040 0.000 4.263 20 R HA 0.026 4.367 4.340 0.001 0.000 0.248 20 R C -0.354 175.919 176.300 -0.044 0.000 1.796 20 R CA 0.053 56.131 56.100 -0.037 0.000 1.518 20 R CB -0.456 29.824 30.300 -0.033 0.000 1.342 20 R HN 0.474 nan 8.270 nan 0.000 0.706 21 K N -1.190 119.166 120.400 -0.073 0.000 2.556 21 K HA 0.492 4.813 4.320 0.001 0.000 0.274 21 K C -3.208 173.273 176.600 -0.199 0.000 0.966 21 K CA -2.269 53.956 56.287 -0.103 0.000 0.865 21 K CB 1.675 34.127 32.500 -0.081 0.000 1.444 21 K HN -0.257 nan 8.250 nan 0.000 0.433 22 P HA 0.065 nan 4.420 nan 0.000 0.271 22 P C -1.386 175.402 177.300 -0.853 0.000 1.216 22 P CA 0.010 62.761 63.100 -0.582 0.000 0.771 22 P CB 0.571 31.833 31.700 -0.731 0.000 0.864 23 E N 1.276 121.123 120.200 -0.589 0.000 2.356 23 E HA 0.465 4.816 4.350 0.001 0.000 0.275 23 E C -0.828 175.693 176.600 -0.131 0.000 0.904 23 E CA -1.237 54.947 56.400 -0.359 0.000 0.757 23 E CB 1.648 31.250 29.700 -0.164 0.000 1.232 23 E HN 0.207 nan 8.360 nan 0.000 0.442 24 R N 1.116 121.662 120.500 0.077 0.000 2.594 24 R HA 0.493 4.834 4.340 0.001 0.000 0.272 24 R C -0.530 175.825 176.300 0.092 0.000 1.074 24 R CA -0.353 55.834 56.100 0.144 0.000 1.105 24 R CB 0.534 30.955 30.300 0.201 0.000 1.008 24 R HN 0.562 nan 8.270 nan 0.000 0.472 25 I N 2.019 122.654 120.570 0.108 0.000 2.722 25 I HA 0.232 4.402 4.170 0.001 0.000 0.292 25 I C -1.654 174.571 176.117 0.180 0.000 1.267 25 I CA -0.755 60.625 61.300 0.133 0.000 1.036 25 I CB 1.766 39.828 38.000 0.104 0.000 1.281 25 I HN 0.489 nan 8.210 nan 0.000 0.423 26 F N 8.011 128.027 119.950 0.109 0.000 2.405 26 F HA 0.667 5.194 4.527 0.000 0.000 0.355 26 F C -0.909 174.977 175.800 0.143 0.000 1.121 26 F CA -0.468 57.587 58.000 0.091 0.000 1.112 26 F CB 1.003 40.041 39.000 0.063 0.000 1.126 26 F HN 0.176 nan 8.300 nan 0.000 0.481 27 V N 9.030 128.569 119.914 -0.625 0.000 2.333 27 V HA 0.343 4.464 4.120 0.001 0.000 0.274 27 V C -1.924 173.696 176.094 -0.790 0.000 1.028 27 V CA -1.619 60.345 62.300 -0.561 0.000 0.851 27 V CB 0.705 32.271 31.823 -0.429 0.000 1.000 27 V HN 0.633 nan 8.190 nan 0.000 0.456 28 P HA 0.208 nan 4.420 nan 0.000 0.277 28 P C 0.117 177.269 177.300 -0.247 0.000 1.271 28 P CA -0.444 62.553 63.100 -0.172 0.000 0.795 28 P CB 1.182 32.935 31.700 0.089 0.000 1.101 32 F N 1.726 121.624 119.950 -0.086 0.000 2.588 32 F HA 0.583 5.111 4.527 0.001 0.000 0.310 32 F C 0.338 176.094 175.800 -0.073 0.000 1.082 32 F CA -0.693 57.261 58.000 -0.077 0.000 0.929 32 F CB 1.446 40.425 39.000 -0.035 0.000 1.254 32 F HN 0.192 nan 8.300 nan 0.000 0.455 36 D N 2.644 123.029 120.400 -0.024 0.000 2.339 36 D HA 0.729 5.370 4.640 0.001 0.000 0.245 36 D C 0.504 176.584 176.300 -0.366 0.000 1.115 36 D CA 0.886 54.804 54.000 -0.137 0.000 0.917 36 D CB 2.145 42.865 40.800 -0.133 0.000 1.192 36 D HN 0.928 nan 8.370 nan 0.000 0.428 37 G N -0.272 107.956 108.800 -0.955 0.000 2.548 37 G HA2 0.589 4.550 3.960 0.001 0.000 0.301 37 G HA3 0.589 4.550 3.960 0.001 0.000 0.301 37 G C -1.607 172.260 174.900 -1.722 0.000 1.349 37 G CA -0.908 43.297 45.100 -1.491 0.000 0.792 37 G HN 0.505 nan 8.290 nan 0.000 0.481 38 K N -1.393 118.357 120.400 -1.083 0.000 2.508 38 K HA 0.821 5.142 4.320 0.001 0.000 0.260 38 K C 0.064 176.730 176.600 0.110 0.000 0.949 38 K CA -0.307 55.671 56.287 -0.515 0.000 0.834 38 K CB 2.236 34.559 32.500 -0.294 0.000 1.365 38 K HN 2.386 nan 8.250 nan 0.000 0.437 39 G N 1.035 110.000 108.800 0.274 0.000 2.655 39 G HA2 -0.129 3.832 3.960 0.001 0.000 0.680 39 G HA3 -0.129 3.832 3.960 0.001 0.000 0.680 39 G C -1.467 173.655 174.900 0.370 0.000 1.302 39 G CA -0.349 44.910 45.100 0.264 0.000 0.872 39 G HN 0.874 nan 8.290 nan 0.000 0.540 40 D N 0.971 121.411 120.400 0.068 0.000 2.450 40 D HA 0.267 4.908 4.640 0.001 0.000 0.247 40 D C -0.254 176.040 176.300 -0.011 0.000 1.162 40 D CA -1.036 52.901 54.000 -0.105 0.000 0.879 40 D CB 1.268 41.951 40.800 -0.194 0.000 1.163 40 D HN 0.108 nan 8.370 nan 0.000 0.472 41 P HA -0.055 nan 4.420 nan 0.000 0.234 41 P C 0.334 177.517 177.300 -0.195 0.000 1.167 41 P CA 0.472 63.309 63.100 -0.438 0.000 0.763 41 P CB 0.422 31.620 31.700 -0.837 0.000 0.835 42 D N -0.165 120.164 120.400 -0.118 0.000 2.363 42 D HA 0.035 4.676 4.640 0.001 0.000 0.220 42 D C 1.437 177.747 176.300 0.016 0.000 0.994 42 D CA 0.536 54.512 54.000 -0.040 0.000 0.890 42 D CB -0.132 40.630 40.800 -0.064 0.000 0.906 42 D HN 0.167 nan 8.370 nan 0.000 0.530 43 G N 0.210 109.036 108.800 0.043 0.000 2.557 43 G HA2 0.093 4.054 3.960 0.001 0.000 0.292 43 G HA3 0.093 4.054 3.960 0.001 0.000 0.292 43 G C 0.770 175.748 174.900 0.130 0.000 1.237 43 G CA -0.397 44.750 45.100 0.078 0.000 0.978 43 G HN -0.025 nan 8.290 nan 0.000 0.498 44 E N -0.869 119.398 120.200 0.112 0.000 2.106 44 E HA -0.158 4.193 4.350 0.001 0.000 0.192 44 E C 1.996 178.691 176.600 0.158 0.000 0.984 44 E CA 1.382 57.849 56.400 0.111 0.000 0.806 44 E CB 0.003 29.750 29.700 0.079 0.000 0.750 44 E HN 0.693 nan 8.360 nan 0.000 0.458 45 E N -0.660 119.671 120.200 0.218 0.000 2.077 45 E HA -0.235 4.116 4.350 0.001 0.000 0.193 45 E C 1.894 178.742 176.600 0.414 0.000 0.989 45 E CA 1.123 57.699 56.400 0.293 0.000 0.800 45 E CB -0.228 29.663 29.700 0.319 0.000 0.746 45 E HN 0.381 nan 8.360 nan 0.000 0.452 46 Y N 1.373 121.834 120.300 0.269 0.000 2.200 46 Y HA -0.226 4.325 4.550 0.001 0.000 0.290 46 Y C 2.428 178.309 175.900 -0.032 0.000 1.137 46 Y CA 2.199 60.250 58.100 -0.081 0.000 1.163 46 Y CB -0.204 38.023 38.460 -0.389 0.000 0.988 46 Y HN 0.099 nan 8.280 nan 0.000 0.518 47 Q N 0.454 120.326 119.800 0.121 0.000 2.096 47 Q HA -0.255 4.086 4.340 0.001 0.000 0.204 47 Q C 2.085 178.089 176.000 0.006 0.000 0.982 47 Q CA 2.190 58.020 55.803 0.045 0.000 0.850 47 Q CB -0.117 28.673 28.738 0.087 0.000 0.901 47 Q HN 0.452 nan 8.270 nan 0.000 0.422 48 K N -0.297 120.136 120.400 0.054 0.000 2.097 48 K HA -0.106 4.215 4.320 0.001 0.000 0.205 48 K C 2.079 178.705 176.600 0.043 0.000 1.050 48 K CA 0.927 57.249 56.287 0.057 0.000 0.938 48 K CB -0.133 32.415 32.500 0.081 0.000 0.718 48 K HN 0.275 nan 8.250 nan 0.000 0.442 49 A N 1.063 123.907 122.820 0.039 0.000 1.858 49 A HA -0.137 4.183 4.320 0.001 0.000 0.216 49 A C 2.366 179.910 177.584 -0.066 0.000 1.190 49 A CA 1.540 53.597 52.037 0.033 0.000 0.617 49 A CB -0.747 18.338 19.000 0.142 0.000 0.827 49 A HN 0.065 nan 8.150 nan 0.000 0.443 50 V N 0.233 120.023 119.914 -0.206 0.000 2.343 50 V HA -0.324 3.797 4.120 0.001 0.000 0.247 50 V C 2.739 178.900 176.094 0.112 0.000 1.051 50 V CA 2.324 64.561 62.300 -0.105 0.000 1.036 50 V CB -0.906 30.811 31.823 -0.176 0.000 0.654 50 V HN 0.785 nan 8.190 nan 0.000 0.451 51 Q N 0.072 119.923 119.800 0.084 0.000 2.061 51 Q HA -0.221 4.119 4.340 0.001 0.000 0.204 51 Q C 2.371 178.449 176.000 0.130 0.000 0.984 51 Q CA 2.353 58.231 55.803 0.126 0.000 0.846 51 Q CB -0.138 28.643 28.738 0.071 0.000 0.902 51 Q HN 0.647 nan 8.270 nan 0.000 0.421 52 S N 0.802 116.550 115.700 0.079 0.000 2.356 52 S HA -0.123 4.348 4.470 0.001 0.000 0.223 52 S C 1.933 176.572 174.600 0.065 0.000 1.032 52 S CA 1.090 59.330 58.200 0.067 0.000 1.005 52 S CB -0.285 62.944 63.200 0.048 0.000 0.867 52 S HN 0.343 nan 8.310 nan 0.000 0.449 53 L N -0.289 120.950 121.223 0.027 0.000 1.989 53 L HA -0.170 4.170 4.340 0.001 0.000 0.211 53 L C 2.270 179.130 176.870 -0.018 0.000 1.071 53 L CA 1.645 56.459 54.840 -0.043 0.000 0.749 53 L CB -0.551 41.408 42.059 -0.166 0.000 0.890 53 L HN 0.339 nan 8.230 nan 0.000 0.431 54 Y N -0.780 119.592 120.300 0.121 0.000 2.293 54 Y HA -0.231 4.320 4.550 0.001 0.000 0.291 54 Y C 2.545 178.595 175.900 0.250 0.000 1.137 54 Y CA 0.806 59.039 58.100 0.222 0.000 1.202 54 Y CB -0.361 38.251 38.460 0.253 0.000 0.990 54 Y HN 0.189 nan 8.280 nan 0.000 0.537 55 A N 0.210 123.201 122.820 0.285 0.000 1.902 55 A HA -0.176 4.144 4.320 0.001 0.000 0.217 55 A C 2.087 179.780 177.584 0.183 0.000 1.181 55 A CA 1.695 53.855 52.037 0.203 0.000 0.623 55 A CB -0.678 18.394 19.000 0.120 0.000 0.818 55 A HN 0.351 nan 8.150 nan 0.000 0.443 56 I N -0.150 120.504 120.570 0.141 0.000 2.233 56 I HA -0.173 3.998 4.170 0.001 0.000 0.243 56 I C 2.982 179.190 176.117 0.152 0.000 1.093 56 I CA 1.313 62.683 61.300 0.118 0.000 1.380 56 I CB -1.689 36.357 38.000 0.077 0.000 1.067 56 I HN 0.354 nan 8.210 nan 0.000 0.413 57 A N 0.054 122.954 122.820 0.134 0.000 1.908 57 A HA -0.256 4.065 4.320 0.001 0.000 0.218 57 A C 2.260 179.911 177.584 0.110 0.000 1.181 57 A CA 1.653 53.755 52.037 0.108 0.000 0.627 57 A CB -1.143 17.861 19.000 0.007 0.000 0.818 57 A HN 0.429 nan 8.150 nan 0.000 0.445 58 Y N 0.175 120.601 120.300 0.211 0.000 2.373 58 Y HA -0.105 4.446 4.550 0.002 0.000 0.293 58 Y C 2.896 178.883 175.900 0.144 0.000 1.129 58 Y CA 1.539 59.736 58.100 0.161 0.000 1.226 58 Y CB -0.367 38.175 38.460 0.136 0.000 1.000 58 Y HN 0.292 nan 8.280 nan 0.000 0.549 59 T N 0.532 115.247 114.554 0.269 0.000 2.708 59 T HA -0.201 4.150 4.350 0.001 0.000 0.266 59 T C 1.903 176.784 174.700 0.301 0.000 1.037 59 T CA 1.750 63.972 62.100 0.204 0.000 1.146 59 T CB -0.403 68.524 68.868 0.099 0.000 0.865 59 T HN 0.253 nan 8.240 nan 0.000 0.435 60 I N 0.443 121.218 120.570 0.342 0.000 2.202 60 I HA -0.067 4.104 4.170 0.001 0.000 0.242 60 I C 1.544 177.916 176.117 0.424 0.000 1.091 60 I CA 0.657 62.230 61.300 0.455 0.000 1.368 60 I CB -0.256 37.986 38.000 0.402 0.000 1.058 60 I HN 0.141 nan 8.210 nan 0.000 0.410 67 E N 0.163 120.403 120.200 0.067 0.000 2.217 67 E HA 0.498 4.848 4.350 0.001 0.000 0.279 67 E C 0.242 176.886 176.600 0.074 0.000 1.068 67 E CA 0.047 56.478 56.400 0.050 0.000 0.882 67 E CB 0.414 30.135 29.700 0.035 0.000 1.039 67 E HN 0.721 nan 8.360 nan 0.000 0.418 68 T N 0.827 115.409 114.554 0.046 0.000 2.812 68 T HA 0.291 4.641 4.350 0.001 0.000 0.294 68 T C 0.939 175.585 174.700 -0.090 0.000 1.159 68 T CA -0.883 61.231 62.100 0.024 0.000 1.008 68 T CB 1.177 70.083 68.868 0.064 0.000 1.289 68 T HN 0.609 nan 8.240 nan 0.000 0.514 69 R N 0.523 120.906 120.500 -0.196 0.000 2.303 69 R HA 0.088 4.428 4.340 0.001 0.000 0.225 69 R C 1.367 177.556 176.300 -0.186 0.000 1.114 69 R CA 1.184 57.153 56.100 -0.219 0.000 1.007 69 R CB -0.874 29.251 30.300 -0.292 0.000 0.861 69 R HN 0.624 nan 8.270 nan 0.000 0.471 70 L N 0.726 121.831 121.223 -0.195 0.000 2.592 70 L HA 0.086 4.427 4.340 0.001 0.000 0.227 70 L C 0.952 177.795 176.870 -0.045 0.000 1.127 70 L CA -0.032 54.802 54.840 -0.010 0.000 0.884 70 L CB -0.207 41.834 42.059 -0.031 0.000 1.065 70 L HN 0.029 nan 8.230 nan 0.000 0.457 71 D N 1.448 121.788 120.400 -0.101 0.000 2.190 71 D HA -0.166 4.475 4.640 0.001 0.000 0.200 71 D C 2.101 178.306 176.300 -0.159 0.000 0.992 71 D CA 1.624 55.566 54.000 -0.096 0.000 0.854 71 D CB 0.043 40.792 40.800 -0.084 0.000 0.936 71 D HN 0.375 nan 8.370 nan 0.000 0.462 72 G N -1.427 107.191 108.800 -0.303 0.000 2.572 72 G HA2 -0.096 3.865 3.960 0.001 0.000 0.216 72 G HA3 -0.096 3.865 3.960 0.001 0.000 0.216 72 G C 0.264 174.906 174.900 -0.430 0.000 1.133 72 G CA 0.079 44.946 45.100 -0.388 0.000 0.791 72 G HN 0.194 nan 8.290 nan 0.000 0.538 73 Y N 0.692 120.792 120.300 -0.333 0.000 2.374 73 Y HA 0.507 5.057 4.550 0.001 0.000 0.322 73 Y C 1.042 176.766 175.900 -0.293 0.000 1.275 73 Y CA -0.888 56.914 58.100 -0.496 0.000 1.307 73 Y CB 0.902 38.599 38.460 -1.272 0.000 1.282 73 Y HN -0.154 nan 8.280 nan 0.000 0.509 74 S N 0.938 116.647 115.700 0.015 0.000 2.572 74 S HA -0.015 4.456 4.470 0.001 0.000 0.279 74 S C -0.295 174.444 174.600 0.232 0.000 1.341 74 S CA -0.666 57.602 58.200 0.112 0.000 1.043 74 S CB 0.250 63.539 63.200 0.148 0.000 0.887 74 S HN 0.587 nan 8.310 nan 0.000 0.516 75 D N 0.386 120.890 120.400 0.174 0.000 2.371 75 D HA 0.480 5.121 4.640 0.001 0.000 0.242 75 D C -0.460 176.002 176.300 0.271 0.000 1.218 75 D CA -0.132 53.979 54.000 0.185 0.000 0.945 75 D CB 0.349 41.176 40.800 0.045 0.000 1.137 75 D HN 0.368 nan 8.370 nan 0.000 0.464 76 F N -1.418 118.546 119.950 0.023 0.000 2.668 76 F HA 0.509 5.037 4.527 0.001 0.000 0.309 76 F C -1.521 174.241 175.800 -0.064 0.000 1.117 76 F CA -1.269 56.692 58.000 -0.064 0.000 0.951 76 F CB 0.680 39.622 39.000 -0.095 0.000 1.323 76 F HN 0.033 nan 8.300 nan 0.000 0.451 77 V N 2.915 122.821 119.914 -0.013 0.000 2.498 77 V HA 0.315 4.436 4.120 0.001 0.000 0.279 77 V C 0.099 176.243 176.094 0.084 0.000 1.048 77 V CA -0.875 61.398 62.300 -0.045 0.000 0.967 77 V CB 1.196 33.005 31.823 -0.023 0.000 0.988 77 V HN 0.717 nan 8.190 nan 0.000 0.473 78 V N 8.505 128.423 119.914 0.005 0.000 2.529 78 V HA 0.133 4.253 4.120 0.001 0.000 0.292 78 V C -1.269 174.929 176.094 0.172 0.000 1.028 78 V CA -0.784 61.581 62.300 0.107 0.000 1.074 78 V CB 0.561 32.324 31.823 -0.100 0.000 0.958 78 V HN 0.827 nan 8.190 nan 0.000 0.481 79 P HA 0.342 nan 4.420 nan 0.000 0.277 79 P C -2.655 174.767 177.300 0.202 0.000 1.271 79 P CA -1.707 61.511 63.100 0.197 0.000 0.795 79 P CB -0.041 31.811 31.700 0.253 0.000 1.101 80 P HA 0.059 nan 4.420 nan 0.000 0.269 80 P C -0.013 177.447 177.300 0.267 0.000 1.209 80 P CA -0.226 63.020 63.100 0.243 0.000 0.776 80 P CB 0.342 32.175 31.700 0.223 0.000 0.876 81 L N 2.500 123.928 121.223 0.342 0.000 2.483 81 L HA 0.075 4.416 4.340 0.001 0.000 0.276 81 L C 0.533 177.608 176.870 0.340 0.000 1.213 81 L CA 0.926 55.967 54.840 0.335 0.000 0.843 81 L CB -0.208 42.119 42.059 0.447 0.000 1.107 81 L HN 0.433 nan 8.230 nan 0.000 0.487 82 E N 2.437 122.773 120.200 0.227 0.000 2.410 82 E HA 0.811 5.162 4.350 0.001 0.000 0.269 82 E C -0.875 175.801 176.600 0.127 0.000 0.937 82 E CA -1.076 55.361 56.400 0.062 0.000 0.793 82 E CB 1.792 31.508 29.700 0.026 0.000 1.314 82 E HN 0.732 nan 8.360 nan 0.000 0.447 83 G N 0.610 109.444 108.800 0.057 0.000 2.733 83 G HA2 0.572 4.533 3.960 0.001 0.000 0.297 83 G HA3 0.572 4.533 3.960 0.001 0.000 0.297 83 G C -1.692 173.079 174.900 -0.216 0.000 1.422 83 G CA -0.607 44.510 45.100 0.028 0.000 0.942 83 G HN 0.230 nan 8.290 nan 0.000 0.510 84 F N 0.017 119.798 119.950 -0.283 0.000 2.450 84 F HA 0.776 5.304 4.527 0.001 0.000 0.332 84 F C -0.572 175.016 175.800 -0.353 0.000 1.093 84 F CA -0.507 57.377 58.000 -0.193 0.000 1.003 84 F CB 2.095 40.938 39.000 -0.261 0.000 1.151 84 F HN 0.391 nan 8.300 nan 0.000 0.474 85 W N 4.164 125.702 121.300 0.397 0.000 2.998 85 W HA 0.542 5.202 4.660 0.001 0.000 0.335 85 W C -1.156 175.533 176.519 0.283 0.000 1.110 85 W CA -0.938 56.571 57.345 0.274 0.000 1.230 85 W CB 1.442 30.861 29.460 -0.069 0.000 1.405 85 W HN 0.587 nan 8.180 nan 0.000 0.493 86 W N 0.589 122.048 121.300 0.265 0.000 2.894 86 W HA 0.794 5.455 4.660 0.002 0.000 0.424 86 W C -1.281 175.481 176.519 0.405 0.000 1.072 86 W CA -1.058 56.418 57.345 0.218 0.000 1.194 86 W CB 0.522 30.043 29.460 0.101 0.000 1.471 86 W HN 0.545 nan 8.180 nan 0.000 0.608 87 S N -1.313 114.565 115.700 0.296 0.000 2.588 87 S HA 0.277 4.748 4.470 0.001 0.000 0.269 87 S C -0.021 174.573 174.600 -0.009 0.000 1.157 87 S CA -0.505 57.658 58.200 -0.061 0.000 0.824 87 S CB 2.869 66.162 63.200 0.155 0.000 1.126 87 S HN 0.521 nan 8.310 nan 0.000 0.464 88 E N 0.645 120.757 120.200 -0.147 0.000 2.072 88 E HA 0.079 4.430 4.350 0.001 0.000 0.191 88 E C 1.189 177.855 176.600 0.109 0.000 0.985 88 E CA 1.257 57.675 56.400 0.030 0.000 0.801 88 E CB -0.227 29.451 29.700 -0.036 0.000 0.750 88 E HN 0.707 nan 8.360 nan 0.000 0.452 89 G N 0.583 109.428 108.800 0.074 0.000 2.857 89 G HA2 0.222 4.182 3.960 0.001 0.000 0.217 89 G HA3 0.222 4.182 3.960 0.001 0.000 0.217 89 G C -0.811 174.163 174.900 0.124 0.000 1.357 89 G CA -0.688 44.463 45.100 0.084 0.000 1.033 89 G HN -0.066 nan 8.290 nan 0.000 0.571 90 K N -0.138 120.326 120.400 0.106 0.000 2.412 90 K HA 0.112 4.433 4.320 0.001 0.000 0.281 90 K C -0.726 175.972 176.600 0.163 0.000 1.027 90 K CA -0.363 56.005 56.287 0.136 0.000 0.989 90 K CB 0.202 32.761 32.500 0.099 0.000 0.935 90 K HN 0.217 nan 8.250 nan 0.000 0.475 91 F N 3.553 123.544 119.950 0.068 0.000 2.529 91 F HA 0.026 4.554 4.527 0.002 0.000 0.365 91 F C 0.188 176.044 175.800 0.093 0.000 1.102 91 F CA 0.528 58.567 58.000 0.065 0.000 1.271 91 F CB 0.640 39.630 39.000 -0.016 0.000 1.120 91 F HN 0.527 nan 8.300 nan 0.000 0.579 92 D N 6.063 126.339 120.400 -0.208 0.000 2.620 92 D HA 0.193 4.834 4.640 0.001 0.000 0.252 92 D C 0.633 176.972 176.300 0.064 0.000 1.207 92 D CA -0.352 53.640 54.000 -0.014 0.000 0.884 92 D CB 1.233 42.017 40.800 -0.027 0.000 1.262 92 D HN 0.583 nan 8.370 nan 0.000 0.552 93 L N 2.713 124.046 121.223 0.183 0.000 2.191 93 L HA -0.095 4.246 4.340 0.001 0.000 0.212 93 L C 1.897 178.824 176.870 0.096 0.000 1.103 93 L CA 1.008 56.024 54.840 0.292 0.000 0.769 93 L CB -0.061 42.126 42.059 0.214 0.000 0.908 93 L HN 0.253 nan 8.230 nan 0.000 0.438 94 K N -0.909 119.498 120.400 0.012 0.000 2.459 94 K HA -0.037 4.284 4.320 0.001 0.000 0.193 94 K C 0.139 176.655 176.600 -0.139 0.000 1.030 94 K CA 0.241 56.491 56.287 -0.061 0.000 1.026 94 K CB 0.136 32.616 32.500 -0.033 0.000 0.809 94 K HN 0.014 nan 8.250 nan 0.000 0.504 95 D N 0.498 120.791 120.400 -0.178 0.000 2.517 95 D HA 0.141 4.782 4.640 0.001 0.000 0.301 95 D C 0.282 176.256 176.300 -0.543 0.000 1.202 95 D CA -0.210 53.633 54.000 -0.261 0.000 0.910 95 D CB 0.314 41.019 40.800 -0.158 0.000 1.021 95 D HN -0.094 nan 8.370 nan 0.000 0.499 96 R N 0.287 120.291 120.500 -0.826 0.000 2.189 96 R HA -0.021 4.320 4.340 0.001 0.000 0.223 96 R C 0.904 176.677 176.300 -0.878 0.000 1.092 96 R CA 0.751 55.901 56.100 -1.582 0.000 0.989 96 R CB 0.334 29.821 30.300 -1.354 0.000 0.876 96 R HN 0.267 nan 8.270 nan 0.000 0.457 97 D N 0.718 120.843 120.400 -0.458 0.000 2.264 97 D HA -0.090 4.551 4.640 0.001 0.000 0.208 97 D C 1.347 177.559 176.300 -0.147 0.000 0.966 97 D CA 1.101 54.964 54.000 -0.228 0.000 0.864 97 D CB 0.107 40.809 40.800 -0.163 0.000 0.933 97 D HN 0.269 nan 8.370 nan 0.000 0.499 98 A N 0.131 122.849 122.820 -0.170 0.000 2.251 98 A HA 0.033 4.354 4.320 0.001 0.000 0.209 98 A C 0.252 177.872 177.584 0.059 0.000 1.187 98 A CA -0.377 51.617 52.037 -0.071 0.000 0.823 98 A CB -0.186 18.767 19.000 -0.077 0.000 0.846 98 A HN 0.025 nan 8.150 nan 0.000 0.486 99 W N 0.094 121.327 121.300 -0.112 0.000 2.181 99 W HA 0.508 5.170 4.660 0.002 0.000 0.335 99 W C -0.091 176.411 176.519 -0.028 0.000 1.310 99 W CA -0.610 56.753 57.345 0.031 0.000 1.226 99 W CB -0.112 29.532 29.460 0.307 0.000 1.155 99 W HN 0.019 nan 8.180 nan 0.000 0.565 100 L N 4.183 125.415 121.223 0.015 0.000 2.342 100 L HA 0.621 4.962 4.340 0.001 0.000 0.271 100 L C -0.278 176.509 176.870 -0.138 0.000 1.008 100 L CA -0.786 53.778 54.840 -0.459 0.000 0.818 100 L CB 1.789 43.089 42.059 -1.265 0.000 1.296 100 L HN 0.508 nan 8.230 nan 0.000 0.427 101 W N 0.539 121.775 121.300 -0.105 0.000 3.066 101 W HA 0.589 5.250 4.660 0.001 0.000 0.330 101 W C -1.713 174.726 176.519 -0.134 0.000 1.253 101 W CA -0.778 56.417 57.345 -0.249 0.000 1.187 101 W CB 1.337 30.311 29.460 -0.810 0.000 1.434 101 W HN 0.267 nan 8.180 nan 0.000 0.572 102 T N 1.648 116.301 114.554 0.165 0.000 2.881 102 T HA 0.369 4.720 4.350 0.001 0.000 0.291 102 T C -0.539 174.240 174.700 0.132 0.000 0.990 102 T CA -0.365 61.834 62.100 0.165 0.000 0.976 102 T CB 1.725 70.617 68.868 0.041 0.000 0.970 102 T HN 0.337 nan 8.240 nan 0.000 0.438 103 S N 3.539 119.355 115.700 0.194 0.000 2.525 103 S HA 0.740 5.211 4.470 0.001 0.000 0.278 103 S C 0.094 174.699 174.600 0.008 0.000 1.234 103 S CA -0.803 57.435 58.200 0.063 0.000 1.058 103 S CB 0.221 63.398 63.200 -0.038 0.000 0.983 103 S HN 0.741 nan 8.310 nan 0.000 0.495 104 I N 0.199 120.758 120.570 -0.018 0.000 2.894 104 I HA 0.673 4.844 4.170 0.001 0.000 0.302 104 I C -1.922 174.216 176.117 0.035 0.000 1.188 104 I CA -1.207 60.076 61.300 -0.029 0.000 1.014 104 I CB 1.757 39.647 38.000 -0.183 0.000 1.242 104 I HN 0.457 nan 8.210 nan 0.000 0.430 105 L N 4.406 125.686 121.223 0.094 0.000 2.406 105 L HA 0.545 4.886 4.340 0.001 0.000 0.272 105 L C -0.075 176.924 176.870 0.215 0.000 0.980 105 L CA -0.588 54.319 54.840 0.111 0.000 0.831 105 L CB 2.078 44.105 42.059 -0.054 0.000 1.253 105 L HN 0.708 nan 8.230 nan 0.000 0.406 106 R N 2.514 123.138 120.500 0.207 0.000 2.623 106 R HA 0.172 4.513 4.340 0.001 0.000 0.271 106 R C -0.815 175.391 176.300 -0.157 0.000 1.043 106 R CA 0.020 56.018 56.100 -0.170 0.000 1.083 106 R CB 0.627 30.678 30.300 -0.415 0.000 0.974 106 R HN 0.486 nan 8.270 nan 0.000 0.436 107 Q N 3.254 122.867 119.800 -0.313 0.000 2.387 107 Q HA 0.417 4.758 4.340 0.001 0.000 0.273 107 Q C -2.375 173.432 176.000 -0.322 0.000 1.089 107 Q CA -2.390 53.213 55.803 -0.334 0.000 0.824 107 Q CB 1.761 30.273 28.738 -0.378 0.000 1.367 107 Q HN 0.540 nan 8.270 nan 0.000 0.443 108 P HA -0.042 nan 4.420 nan 0.000 0.266 108 P C 0.209 177.217 177.300 -0.486 0.000 1.193 108 P CA 0.152 62.988 63.100 -0.439 0.000 0.770 108 P CB 0.608 31.752 31.700 -0.926 0.000 0.836 109 D N 1.218 121.487 120.400 -0.219 0.000 2.265 109 D HA -0.151 4.490 4.640 0.001 0.000 0.208 109 D C 1.477 177.678 176.300 -0.165 0.000 0.977 109 D CA 1.293 55.198 54.000 -0.159 0.000 0.871 109 D CB -0.413 40.367 40.800 -0.034 0.000 0.925 109 D HN 0.501 nan 8.370 nan 0.000 0.485 110 F N 0.184 120.025 119.950 -0.182 0.000 2.604 110 F HA 0.055 4.582 4.527 0.001 0.000 0.298 110 F C 0.747 176.325 175.800 -0.370 0.000 1.131 110 F CA -0.187 57.628 58.000 -0.309 0.000 1.457 110 F CB -0.832 37.843 39.000 -0.542 0.000 1.095 110 F HN -0.341 nan 8.300 nan 0.000 0.574 111 V N 3.498 123.011 119.914 -0.668 0.000 2.415 111 V HA 0.190 4.311 4.120 0.001 0.000 0.267 111 V C 0.629 176.607 176.094 -0.194 0.000 1.042 111 V CA 0.221 62.266 62.300 -0.425 0.000 1.000 111 V CB -0.336 31.175 31.823 -0.520 0.000 1.015 111 V HN 0.547 nan 8.190 nan 0.000 0.478 112 T N 0.866 115.368 114.554 -0.085 0.000 2.938 112 T HA 0.426 4.777 4.350 0.001 0.000 0.285 112 T C 0.912 175.612 174.700 -0.001 0.000 1.028 112 T CA -0.483 61.597 62.100 -0.033 0.000 1.005 112 T CB 1.754 70.622 68.868 0.000 0.000 1.157 112 T HN 0.433 nan 8.240 nan 0.000 0.550 113 E N 0.241 120.448 120.200 0.012 0.000 2.118 113 E HA -0.186 4.165 4.350 0.001 0.000 0.195 113 E C 1.927 178.561 176.600 0.057 0.000 0.992 113 E CA 1.835 58.253 56.400 0.029 0.000 0.804 113 E CB -0.309 29.405 29.700 0.024 0.000 0.741 113 E HN 0.826 nan 8.360 nan 0.000 0.458 114 E N -0.774 119.463 120.200 0.061 0.000 2.110 114 E HA -0.149 4.202 4.350 0.001 0.000 0.193 114 E C 1.921 178.605 176.600 0.139 0.000 0.988 114 E CA 1.343 57.797 56.400 0.090 0.000 0.804 114 E CB 0.100 29.843 29.700 0.072 0.000 0.745 114 E HN 0.203 nan 8.360 nan 0.000 0.458 115 V N 1.134 121.115 119.914 0.111 0.000 2.358 115 V HA -0.228 3.893 4.120 0.001 0.000 0.246 115 V C 2.349 178.595 176.094 0.253 0.000 1.047 115 V CA 1.347 63.747 62.300 0.167 0.000 1.035 115 V CB -0.450 31.423 31.823 0.082 0.000 0.658 115 V HN 0.340 nan 8.190 nan 0.000 0.452 116 L N 0.157 121.468 121.223 0.146 0.000 2.046 116 L HA -0.135 4.206 4.340 0.001 0.000 0.208 116 L C 2.448 179.403 176.870 0.141 0.000 1.077 116 L CA 1.957 56.873 54.840 0.127 0.000 0.747 116 L CB -0.828 41.270 42.059 0.065 0.000 0.896 116 L HN 0.255 nan 8.230 nan 0.000 0.432 117 E N -1.067 119.217 120.200 0.141 0.000 2.077 117 E HA -0.282 4.069 4.350 0.001 0.000 0.193 117 E C 1.881 178.573 176.600 0.153 0.000 0.989 117 E CA 1.583 58.056 56.400 0.120 0.000 0.800 117 E CB -0.601 29.165 29.700 0.109 0.000 0.746 117 E HN 0.743 nan 8.360 nan 0.000 0.452 118 W N 1.613 122.940 121.300 0.045 0.000 2.355 118 W HA -0.204 4.457 4.660 0.001 0.000 0.309 118 W C 2.358 178.912 176.519 0.058 0.000 1.206 118 W CA 2.564 59.941 57.345 0.054 0.000 1.284 118 W CB -0.420 29.080 29.460 0.066 0.000 1.145 118 W HN 0.041 nan 8.180 nan 0.000 0.502 119 A N 0.541 123.445 122.820 0.141 0.000 1.902 119 A HA -0.209 4.111 4.320 0.001 0.000 0.217 119 A C 1.944 179.438 177.584 -0.150 0.000 1.181 119 A CA 2.041 54.025 52.037 -0.088 0.000 0.623 119 A CB -0.748 18.365 19.000 0.188 0.000 0.818 119 A HN 0.403 nan 8.150 nan 0.000 0.443 120 K N -0.635 119.735 120.400 -0.051 0.000 2.057 120 K HA -0.176 4.144 4.320 0.001 0.000 0.207 120 K C 2.145 178.686 176.600 -0.098 0.000 1.049 120 K CA 1.546 57.805 56.287 -0.047 0.000 0.931 120 K CB -0.127 32.371 32.500 -0.004 0.000 0.714 120 K HN 0.694 nan 8.250 nan 0.000 0.440 121 E N 0.631 120.748 120.200 -0.139 0.000 2.047 121 E HA -0.164 4.187 4.350 0.001 0.000 0.191 121 E C 1.938 178.402 176.600 -0.227 0.000 0.987 121 E CA 1.025 57.333 56.400 -0.154 0.000 0.799 121 E CB 0.190 29.810 29.700 -0.134 0.000 0.752 121 E HN 0.019 nan 8.360 nan 0.000 0.449 122 V N 1.240 120.905 119.914 -0.416 0.000 2.332 122 V HA -0.285 3.836 4.120 0.001 0.000 0.248 122 V C 2.420 178.383 176.094 -0.217 0.000 1.055 122 V CA 1.931 63.986 62.300 -0.408 0.000 1.038 122 V CB -0.737 30.644 31.823 -0.736 0.000 0.651 122 V HN 0.426 nan 8.190 nan 0.000 0.450 123 A N -0.143 122.574 122.820 -0.172 0.000 1.968 123 A HA -0.203 4.118 4.320 0.001 0.000 0.217 123 A C 2.351 179.902 177.584 -0.055 0.000 1.169 123 A CA 1.726 53.716 52.037 -0.079 0.000 0.638 123 A CB -0.518 18.461 19.000 -0.036 0.000 0.812 123 A HN 0.508 nan 8.150 nan 0.000 0.446 124 R N 0.035 120.496 120.500 -0.064 0.000 2.096 124 R HA -0.125 4.215 4.340 0.001 0.000 0.235 124 R C 2.192 178.468 176.300 -0.040 0.000 1.127 124 R CA 1.930 58.005 56.100 -0.042 0.000 0.968 124 R CB -0.217 30.057 30.300 -0.042 0.000 0.861 124 R HN 0.515 nan 8.270 nan 0.000 0.440 125 K N 0.026 120.392 120.400 -0.056 0.000 2.062 125 K HA -0.158 4.163 4.320 0.001 0.000 0.205 125 K C 1.920 178.500 176.600 -0.034 0.000 1.051 125 K CA 1.455 57.715 56.287 -0.044 0.000 0.941 125 K CB 0.050 32.517 32.500 -0.055 0.000 0.719 125 K HN -0.078 nan 8.250 nan 0.000 0.440 126 K N 1.105 121.481 120.400 -0.040 0.000 2.116 126 K HA -0.011 4.310 4.320 0.001 0.000 0.203 126 K C -0.073 176.518 176.600 -0.014 0.000 1.052 126 K CA 1.338 57.610 56.287 -0.024 0.000 0.952 126 K CB 0.394 32.880 32.500 -0.025 0.000 0.729 126 K HN -0.081 nan 8.250 nan 0.000 0.446 127 K N 0.716 121.108 120.400 -0.014 0.000 2.827 127 K HA 0.212 4.533 4.320 0.001 0.000 0.186 127 K C -2.332 174.265 176.600 -0.005 0.000 1.093 127 K CA -1.372 54.912 56.287 -0.005 0.000 0.993 127 K CB 1.756 34.258 32.500 0.004 0.000 1.199 127 K HN -0.020 nan 8.250 nan 0.000 0.598 128 P HA -0.145 nan 4.420 nan 0.000 0.225 128 P C -0.049 177.251 177.300 -0.000 0.000 1.148 128 P CA 1.065 64.161 63.100 -0.006 0.000 0.779 128 P CB 0.373 32.069 31.700 -0.006 0.000 0.780 129 D N -0.656 119.745 120.400 0.003 0.000 2.339 129 D HA 0.047 4.688 4.640 0.001 0.000 0.217 129 D C 0.368 176.675 176.300 0.012 0.000 1.050 129 D CA 0.261 54.265 54.000 0.007 0.000 0.856 129 D CB 0.420 41.224 40.800 0.006 0.000 0.922 129 D HN 0.072 nan 8.370 nan 0.000 0.518 130 V N 2.161 122.083 119.914 0.013 0.000 2.348 130 V HA 0.058 4.179 4.120 0.001 0.000 0.270 130 V C 0.348 176.454 176.094 0.019 0.000 1.037 130 V CA -0.849 61.464 62.300 0.021 0.000 0.872 130 V CB 1.697 33.537 31.823 0.028 0.000 1.002 130 V HN -0.002 nan 8.190 nan 0.000 0.464 131 D N 3.883 124.297 120.400 0.022 0.000 2.308 131 D HA 0.129 4.770 4.640 0.001 0.000 0.251 131 D C 0.750 177.064 176.300 0.024 0.000 1.127 131 D CA 0.058 54.070 54.000 0.019 0.000 0.876 131 D CB 1.886 42.698 40.800 0.020 0.000 1.176 131 D HN 0.688 nan 8.370 nan 0.000 0.446 132 T N -0.674 113.892 114.554 0.019 0.000 3.200 132 T HA 0.036 4.386 4.350 0.001 0.000 0.284 132 T C 1.561 176.272 174.700 0.018 0.000 1.009 132 T CA 0.052 62.166 62.100 0.022 0.000 0.907 132 T CB -0.054 68.827 68.868 0.022 0.000 1.120 132 T HN 0.262 nan 8.240 nan 0.000 0.534 133 S N 2.424 118.133 115.700 0.014 0.000 2.400 133 S HA -0.138 4.333 4.470 0.001 0.000 0.232 133 S C 1.947 176.552 174.600 0.008 0.000 1.025 133 S CA 0.419 58.625 58.200 0.010 0.000 0.993 133 S CB -0.472 62.732 63.200 0.007 0.000 0.808 133 S HN 0.591 nan 8.310 nan 0.000 0.478 134 R N 0.676 121.182 120.500 0.011 0.000 2.299 134 R HA 0.253 4.594 4.340 0.001 0.000 0.197 134 R C -0.307 175.998 176.300 0.008 0.000 0.971 134 R CA 0.055 56.159 56.100 0.007 0.000 1.030 134 R CB -0.061 30.245 30.300 0.011 0.000 0.932 134 R HN 0.279 nan 8.270 nan 0.000 0.477 135 V N 3.194 123.117 119.914 0.014 0.000 2.439 135 V HA 0.058 4.179 4.120 0.001 0.000 0.271 135 V C 0.182 176.282 176.094 0.011 0.000 1.040 135 V CA 0.217 62.525 62.300 0.014 0.000 1.002 135 V CB 0.597 32.433 31.823 0.021 0.000 1.000 135 V HN 0.080 nan 8.190 nan 0.000 0.477 136 K N 4.305 124.708 120.400 0.005 0.000 2.340 136 K HA 0.651 4.972 4.320 0.001 0.000 0.244 136 K C -1.008 175.598 176.600 0.010 0.000 0.973 136 K CA -1.090 55.199 56.287 0.003 0.000 0.828 136 K CB 2.770 35.264 32.500 -0.010 0.000 1.226 136 K HN 0.429 nan 8.250 nan 0.000 0.437 137 L N 1.359 122.588 121.223 0.010 0.000 2.287 137 L HA 0.421 4.762 4.340 0.001 0.000 0.287 137 L C -1.282 175.601 176.870 0.020 0.000 1.022 137 L CA -0.536 54.312 54.840 0.014 0.000 0.814 137 L CB 1.483 43.541 42.059 -0.002 0.000 1.217 137 L HN 0.322 nan 8.230 nan 0.000 0.420 138 V N 5.468 125.414 119.914 0.054 0.000 2.623 138 V HA 0.528 4.649 4.120 0.001 0.000 0.304 138 V C -0.274 175.906 176.094 0.144 0.000 1.054 138 V CA -0.781 61.564 62.300 0.075 0.000 0.882 138 V CB 1.911 33.760 31.823 0.044 0.000 1.002 138 V HN 0.632 nan 8.190 nan 0.000 0.424 139 R N 3.729 124.290 120.500 0.101 0.000 2.254 139 R HA 0.597 4.938 4.340 0.001 0.000 0.318 139 R C -1.290 175.132 176.300 0.203 0.000 1.031 139 R CA -0.267 55.893 56.100 0.100 0.000 0.905 139 R CB 1.262 31.570 30.300 0.014 0.000 1.050 139 R HN 0.585 nan 8.270 nan 0.000 0.456 140 F N 1.740 121.738 119.950 0.080 0.000 2.573 140 F HA 0.193 4.721 4.527 0.002 0.000 0.316 140 F C -0.807 175.014 175.800 0.035 0.000 1.148 140 F CA -1.019 57.011 58.000 0.051 0.000 0.940 140 F CB 1.889 40.925 39.000 0.060 0.000 1.214 140 F HN 0.431 nan 8.300 nan 0.000 0.448 141 E N 5.542 125.277 120.200 -0.775 0.000 2.055 141 E HA 0.127 4.478 4.350 0.001 0.000 0.274 141 E C 0.412 176.311 176.600 -1.169 0.000 0.949 141 E CA -0.055 55.913 56.400 -0.720 0.000 0.775 141 E CB 1.172 30.640 29.700 -0.386 0.000 1.097 141 E HN 0.940 nan 8.360 nan 0.000 0.404 142 E N 3.716 123.366 120.200 -0.918 0.000 2.106 142 E HA -0.057 4.293 4.350 0.001 0.000 0.192 142 E C 0.896 177.224 176.600 -0.454 0.000 0.984 142 E CA 1.109 57.151 56.400 -0.596 0.000 0.806 142 E CB 0.037 29.681 29.700 -0.093 0.000 0.750 142 E HN 0.884 nan 8.360 nan 0.000 0.458 143 G N 0.610 109.020 108.800 -0.650 0.000 2.542 143 G HA2 -0.245 3.716 3.960 0.001 0.000 0.235 143 G HA3 -0.245 3.716 3.960 0.001 0.000 0.235 143 G C -0.853 173.778 174.900 -0.449 0.000 1.286 143 G CA -0.097 44.593 45.100 -0.683 0.000 0.904 143 G HN 0.238 nan 8.290 nan 0.000 0.577 144 E N 0.383 120.549 120.200 -0.055 0.000 2.299 144 E HA 0.451 4.802 4.350 0.001 0.000 0.272 144 E C 0.143 176.766 176.600 0.038 0.000 1.043 144 E CA 0.376 56.833 56.400 0.096 0.000 0.895 144 E CB 0.698 30.502 29.700 0.173 0.000 1.011 144 E HN 0.700 nan 8.360 nan 0.000 0.432 145 C N 1.788 121.117 119.300 0.050 0.000 3.213 145 C HA 0.601 5.062 4.460 0.001 0.000 0.319 145 C C -0.141 174.896 174.990 0.078 0.000 1.386 145 C CA -0.776 58.272 59.018 0.050 0.000 1.494 145 C CB 1.952 29.704 27.740 0.020 0.000 1.905 145 C HN 0.448 nan 8.230 nan 0.000 0.456 146 V N 1.853 121.808 119.914 0.069 0.000 2.555 146 V HA 0.620 4.740 4.120 0.001 0.000 0.302 146 V C -0.295 175.783 176.094 -0.026 0.000 1.038 146 V CA -0.179 62.152 62.300 0.051 0.000 0.887 146 V CB 1.527 33.430 31.823 0.134 0.000 0.991 146 V HN 1.033 nan 8.190 nan 0.000 0.434 151 V N 5.509 125.140 119.914 -0.472 0.000 2.370 151 V HA 0.860 4.981 4.120 0.001 0.000 0.283 151 V C 0.930 176.724 176.094 -0.500 0.000 1.023 151 V CA 0.590 62.682 62.300 -0.347 0.000 0.857 151 V CB 0.743 32.460 31.823 -0.178 0.000 0.985 151 V HN 1.224 nan 8.190 nan 0.000 0.443 152 G N 6.496 115.105 108.800 -0.318 0.000 2.343 152 G HA2 0.058 4.019 3.960 0.001 0.000 0.562 152 G HA3 0.058 4.019 3.960 0.001 0.000 0.562 152 G C -3.404 171.468 174.900 -0.047 0.000 1.269 152 G CA -0.973 44.019 45.100 -0.181 0.000 1.011 152 G HN 0.561 nan 8.290 nan 0.000 0.498 153 P HA 0.393 nan 4.420 nan 0.000 0.269 153 P C 0.641 178.008 177.300 0.111 0.000 1.215 153 P CA -0.328 62.752 63.100 -0.033 0.000 0.780 153 P CB 0.169 31.874 31.700 0.008 0.000 0.898 154 F N 0.418 120.431 119.950 0.104 0.000 2.269 154 F HA -0.176 4.351 4.527 0.001 0.000 0.301 154 F C 2.479 178.264 175.800 -0.026 0.000 1.082 154 F CA 1.866 59.876 58.000 0.016 0.000 1.360 154 F CB -1.653 37.339 39.000 -0.014 0.000 1.041 154 F HN 0.285 nan 8.300 nan 0.000 0.512 155 S N -0.494 115.312 115.700 0.176 0.000 2.442 155 S HA -0.146 4.325 4.470 0.001 0.000 0.236 155 S C 1.519 176.154 174.600 0.057 0.000 1.007 155 S CA 1.133 59.392 58.200 0.097 0.000 0.965 155 S CB -0.361 62.891 63.200 0.086 0.000 0.773 155 S HN 0.351 nan 8.310 nan 0.000 0.504 156 E N 1.218 121.494 120.200 0.127 0.000 2.489 156 E HA 0.121 4.472 4.350 0.001 0.000 0.193 156 E C 1.526 178.171 176.600 0.074 0.000 1.057 156 E CA 0.116 56.633 56.400 0.195 0.000 0.866 156 E CB -0.229 29.685 29.700 0.357 0.000 0.916 156 E HN 0.740 nan 8.360 nan 0.000 0.500 157 E N 0.714 120.795 120.200 -0.198 0.000 2.160 157 E HA -0.151 4.200 4.350 0.001 0.000 0.195 157 E C 2.032 178.495 176.600 -0.229 0.000 0.991 157 E CA 0.900 57.040 56.400 -0.433 0.000 0.810 157 E CB -0.062 29.427 29.700 -0.351 0.000 0.742 157 E HN 0.034 nan 8.360 nan 0.000 0.466 158 V N 1.633 121.400 119.914 -0.245 0.000 2.370 158 V HA -0.304 3.817 4.120 0.001 0.000 0.252 158 V C 1.963 177.914 176.094 -0.238 0.000 1.068 158 V CA 2.087 64.224 62.300 -0.270 0.000 1.061 158 V CB -0.389 31.230 31.823 -0.341 0.000 0.656 158 V HN 0.383 nan 8.190 nan 0.000 0.455 159 H N -0.568 118.510 119.070 0.014 0.000 2.395 159 H HA -0.040 4.517 4.556 0.001 0.000 0.299 159 H C 2.444 177.785 175.328 0.022 0.000 1.070 159 H CA 1.838 57.905 56.048 0.030 0.000 1.356 159 H CB -0.858 28.940 29.762 0.059 0.000 1.401 159 H HN 0.452 nan 8.280 nan 0.000 0.524 160 T N 1.101 115.736 114.554 0.136 0.000 2.708 160 T HA -0.085 4.266 4.350 0.001 0.000 0.266 160 T C 2.450 177.129 174.700 -0.035 0.000 1.037 160 T CA 1.290 63.441 62.100 0.086 0.000 1.146 160 T CB -0.399 68.567 68.868 0.165 0.000 0.865 160 T HN 0.065 nan 8.240 nan 0.000 0.435 161 V N 1.825 121.668 119.914 -0.118 0.000 2.332 161 V HA -0.195 3.925 4.120 0.001 0.000 0.248 161 V C 2.889 178.759 176.094 -0.374 0.000 1.055 161 V CA 1.703 63.837 62.300 -0.277 0.000 1.038 161 V CB -1.275 30.374 31.823 -0.289 0.000 0.651 161 V HN 0.533 nan 8.190 nan 0.000 0.450 162 A N -0.816 121.901 122.820 -0.172 0.000 1.883 162 A HA -0.196 4.125 4.320 0.001 0.000 0.217 162 A C 1.464 179.065 177.584 0.029 0.000 1.186 162 A CA 1.233 53.246 52.037 -0.040 0.000 0.624 162 A CB -0.399 18.639 19.000 0.063 0.000 0.822 162 A HN 0.634 nan 8.150 nan 0.000 0.444 166 Q N 0.995 120.939 119.800 0.240 0.000 2.084 166 Q HA -0.057 4.284 4.340 0.001 0.000 0.202 166 Q C 0.748 176.851 176.000 0.172 0.000 0.978 166 Q CA 1.404 57.308 55.803 0.168 0.000 0.844 166 Q CB 0.109 28.933 28.738 0.143 0.000 0.898 166 Q HN 0.143 nan 8.270 nan 0.000 0.426 170 T N 1.720 116.220 114.554 -0.090 0.000 2.788 170 T HA -0.090 4.261 4.350 0.001 0.000 0.268 170 T C 1.291 175.878 174.700 -0.187 0.000 1.044 170 T CA 1.228 63.257 62.100 -0.118 0.000 1.139 170 T CB -0.065 68.741 68.868 -0.102 0.000 0.867 170 T HN 0.041 nan 8.240 nan 0.000 0.454 171 E N 0.151 120.165 120.200 -0.310 0.000 2.489 171 E HA 0.193 4.544 4.350 0.001 0.000 0.193 171 E C 1.474 177.971 176.600 -0.172 0.000 1.057 171 E CA 0.258 56.465 56.400 -0.321 0.000 0.866 171 E CB -0.032 29.313 29.700 -0.592 0.000 0.916 171 E HN 0.557 nan 8.360 nan 0.000 0.500 172 G N 1.721 110.448 108.800 -0.122 0.000 2.198 172 G HA2 -0.284 3.676 3.960 0.001 0.000 0.257 172 G HA3 -0.284 3.676 3.960 0.001 0.000 0.257 172 G C 0.079 174.948 174.900 -0.051 0.000 1.042 172 G CA 0.243 45.301 45.100 -0.069 0.000 0.791 172 G HN 0.191 nan 8.290 nan 0.000 0.502 173 L N -0.353 120.839 121.223 -0.052 0.000 2.307 173 L HA 0.551 4.892 4.340 0.001 0.000 0.282 173 L C 1.124 177.993 176.870 -0.001 0.000 1.051 173 L CA -0.975 53.857 54.840 -0.014 0.000 0.804 173 L CB 1.356 43.421 42.059 0.011 0.000 1.197 173 L HN 0.205 nan 8.230 nan 0.000 0.431 174 R N 2.006 122.510 120.500 0.005 0.000 2.357 174 R HA 0.150 4.491 4.340 0.001 0.000 0.296 174 R C -0.287 176.021 176.300 0.014 0.000 1.052 174 R CA -0.640 55.462 56.100 0.002 0.000 0.988 174 R CB 0.744 31.044 30.300 -0.000 0.000 1.025 174 R HN 0.506 nan 8.270 nan 0.000 0.469 175 N N 2.542 121.242 118.700 0.001 0.000 2.401 175 N HA 0.004 4.745 4.740 0.001 0.000 0.255 175 N C -0.733 174.782 175.510 0.008 0.000 1.110 175 N CA 0.012 53.068 53.050 0.009 0.000 0.949 175 N CB 1.182 39.645 38.487 -0.040 0.000 1.110 175 N HN 0.492 nan 8.380 nan 0.000 0.490 176 D N 1.067 121.481 120.400 0.023 0.000 2.349 176 D HA 0.035 4.676 4.640 0.001 0.000 0.214 176 D C -0.167 176.143 176.300 0.017 0.000 1.063 176 D CA 0.359 54.366 54.000 0.013 0.000 0.847 176 D CB 0.046 40.852 40.800 0.009 0.000 0.933 176 D HN 0.440 nan 8.370 nan 0.000 0.513 177 T N 0.708 115.286 114.554 0.041 0.000 2.866 177 T HA 0.427 4.778 4.350 0.001 0.000 0.293 177 T C 0.729 175.457 174.700 0.046 0.000 1.005 177 T CA 0.486 62.623 62.100 0.062 0.000 1.162 177 T CB 0.944 69.875 68.868 0.105 0.000 0.968 177 T HN 0.243 nan 8.240 nan 0.000 0.530 178 G N 1.104 109.925 108.800 0.034 0.000 2.474 178 G HA2 0.523 4.484 3.960 0.001 0.000 0.234 178 G HA3 0.523 4.484 3.960 0.001 0.000 0.234 178 G C 0.622 175.510 174.900 -0.020 0.000 1.204 178 G CA -0.082 45.041 45.100 0.039 0.000 0.939 178 G HN 0.622 nan 8.290 nan 0.000 0.491 179 A N -0.790 121.968 122.820 -0.103 0.000 2.067 179 A HA 0.327 4.648 4.320 0.001 0.000 0.217 179 A C 1.944 179.072 177.584 -0.760 0.000 1.156 179 A CA 1.644 53.367 52.037 -0.525 0.000 0.683 179 A CB -0.320 18.427 19.000 -0.422 0.000 0.808 179 A HN 0.401 nan 8.150 nan 0.000 0.455 180 I N -1.056 119.269 120.570 -0.408 0.000 2.962 180 I HA 0.115 4.286 4.170 0.001 0.000 0.246 180 I C 0.668 176.604 176.117 -0.302 0.000 1.091 180 I CA 0.618 61.703 61.300 -0.359 0.000 1.469 180 I CB -1.057 36.812 38.000 -0.217 0.000 1.324 180 I HN 0.157 nan 8.210 nan 0.000 0.461 181 R N 2.392 122.784 120.500 -0.181 0.000 2.198 181 R HA 0.371 4.712 4.340 0.001 0.000 0.339 181 R C -0.478 175.777 176.300 -0.075 0.000 1.020 181 R CA -0.248 55.785 56.100 -0.110 0.000 0.864 181 R CB 0.941 31.217 30.300 -0.040 0.000 1.105 181 R HN 0.186 nan 8.270 nan 0.000 0.463 182 K N 1.287 121.646 120.400 -0.068 0.000 2.156 182 K HA 0.179 4.500 4.320 0.001 0.000 0.250 182 K C -0.118 176.656 176.600 0.290 0.000 0.955 182 K CA -0.913 55.424 56.287 0.082 0.000 0.855 182 K CB 1.341 33.858 32.500 0.028 0.000 1.101 182 K HN 0.449 nan 8.250 nan 0.000 0.434 183 H N 2.822 121.989 119.070 0.161 0.000 3.140 183 H HA -0.109 4.449 4.556 0.002 0.000 0.316 183 H C -1.067 174.431 175.328 0.284 0.000 0.986 183 H CA 1.196 57.330 56.048 0.142 0.000 1.397 183 H CB 0.259 30.014 29.762 -0.012 0.000 1.377 183 H HN 0.581 nan 8.280 nan 0.000 0.585 184 H N 4.250 123.190 119.070 -0.216 0.000 2.667 184 H HA 0.315 4.872 4.556 0.002 0.000 0.353 184 H C -0.911 174.214 175.328 -0.338 0.000 1.072 184 H CA -0.788 55.111 56.048 -0.248 0.000 1.214 184 H CB 1.224 30.814 29.762 -0.288 0.000 1.600 184 H HN 0.708 nan 8.280 nan 0.000 0.527 185 E N 5.237 125.375 120.200 -0.104 0.000 2.222 185 E HA 0.349 4.699 4.350 0.001 0.000 0.267 185 E C -0.818 175.389 176.600 -0.655 0.000 0.884 185 E CA -0.804 55.367 56.400 -0.383 0.000 0.764 185 E CB 2.893 32.436 29.700 -0.262 0.000 1.169 185 E HN 0.443 nan 8.360 nan 0.000 0.413 186 I N 2.950 123.150 120.570 -0.616 0.000 2.389 186 I HA 0.213 4.384 4.170 0.001 0.000 0.288 186 I C -1.036 174.890 176.117 -0.317 0.000 0.999 186 I CA -0.889 60.144 61.300 -0.445 0.000 1.129 186 I CB 0.731 38.600 38.000 -0.218 0.000 1.288 186 I HN 0.474 nan 8.210 nan 0.000 0.444 187 Y N 6.530 126.936 120.300 0.177 0.000 2.691 187 Y HA 0.263 4.814 4.550 0.002 0.000 0.338 187 Y C 1.079 177.093 175.900 0.190 0.000 1.148 187 Y CA -0.525 57.705 58.100 0.217 0.000 1.430 187 Y CB 0.126 38.743 38.460 0.262 0.000 1.303 187 Y HN 0.551 nan 8.280 nan 0.000 0.499 188 L N 0.115 121.487 121.223 0.248 0.000 2.093 188 L HA -0.083 4.258 4.340 0.001 0.000 0.208 188 L C 0.806 177.783 176.870 0.179 0.000 1.085 188 L CA 0.863 55.819 54.840 0.192 0.000 0.755 188 L CB -0.115 42.031 42.059 0.146 0.000 0.904 188 L HN 0.317 nan 8.230 nan 0.000 0.435 189 S N -0.442 115.368 115.700 0.183 0.000 2.554 189 S HA 0.155 4.626 4.470 0.001 0.000 0.278 189 S C -0.340 174.351 174.600 0.152 0.000 1.242 189 S CA -0.642 57.638 58.200 0.134 0.000 1.051 189 S CB 1.599 64.850 63.200 0.084 0.000 0.986 189 S HN 0.079 nan 8.310 nan 0.000 0.502 190 D N 2.353 122.817 120.400 0.108 0.000 2.280 190 D HA 0.269 4.910 4.640 0.001 0.000 0.243 190 D C -1.574 174.758 176.300 0.054 0.000 1.129 190 D CA -2.201 51.853 54.000 0.090 0.000 0.848 190 D CB 1.344 42.184 40.800 0.067 0.000 1.107 190 D HN 0.116 nan 8.370 nan 0.000 0.471 191 P HA -0.012 nan 4.420 nan 0.000 0.234 191 P C 0.826 178.132 177.300 0.010 0.000 1.167 191 P CA 0.464 63.574 63.100 0.016 0.000 0.763 191 P CB 0.348 32.063 31.700 0.025 0.000 0.835 192 R N 0.023 120.533 120.500 0.016 0.000 2.240 192 R HA 0.102 4.443 4.340 0.001 0.000 0.203 192 R C 1.877 178.179 176.300 0.004 0.000 1.011 192 R CA 0.791 56.895 56.100 0.006 0.000 1.007 192 R CB 0.042 30.343 30.300 0.002 0.000 0.911 192 R HN 0.260 nan 8.270 nan 0.000 0.468 193 K N -0.596 119.809 120.400 0.009 0.000 2.387 193 K HA 0.249 4.570 4.320 0.001 0.000 0.197 193 K C 0.166 176.769 176.600 0.004 0.000 1.127 193 K CA 0.149 56.441 56.287 0.008 0.000 0.950 193 K CB 1.195 33.705 32.500 0.017 0.000 1.017 193 K HN -0.046 nan 8.250 nan 0.000 0.519 194 A N 2.152 124.973 122.820 0.002 0.000 2.318 194 A HA 0.249 4.570 4.320 0.001 0.000 0.324 194 A C -0.451 177.120 177.584 -0.022 0.000 1.170 194 A CA -0.669 51.364 52.037 -0.007 0.000 0.810 194 A CB 0.508 19.506 19.000 -0.003 0.000 1.198 194 A HN 0.174 nan 8.150 nan 0.000 0.484 195 N N 2.515 121.201 118.700 -0.024 0.000 2.353 195 N HA -0.000 4.740 4.740 0.001 0.000 0.248 195 N C -1.599 173.881 175.510 -0.049 0.000 1.240 195 N CA -0.784 52.247 53.050 -0.031 0.000 0.862 195 N CB 0.939 39.411 38.487 -0.025 0.000 1.086 195 N HN 0.233 nan 8.380 nan 0.000 0.453 196 P HA -0.142 nan 4.420 nan 0.000 0.217 196 P C 0.617 177.868 177.300 -0.082 0.000 1.151 196 P CA 1.262 64.311 63.100 -0.084 0.000 0.849 196 P CB 0.238 31.898 31.700 -0.065 0.000 0.787 197 E N -0.406 119.759 120.200 -0.058 0.000 2.409 197 E HA -0.037 4.314 4.350 0.001 0.000 0.198 197 E C 0.626 177.185 176.600 -0.067 0.000 1.024 197 E CA 0.941 57.307 56.400 -0.056 0.000 0.861 197 E CB -0.089 29.587 29.700 -0.040 0.000 0.788 197 E HN 0.450 nan 8.360 nan 0.000 0.521 201 T N 3.079 117.737 114.554 0.173 0.000 2.921 201 T HA 0.558 4.909 4.350 0.001 0.000 0.297 201 T C -0.195 174.562 174.700 0.095 0.000 1.013 201 T CA -0.641 61.577 62.100 0.196 0.000 0.990 201 T CB 0.917 70.010 68.868 0.375 0.000 1.023 201 T HN 0.343 nan 8.240 nan 0.000 0.447 202 I N 3.550 124.109 120.570 -0.018 0.000 2.416 202 I HA 0.304 4.475 4.170 0.001 0.000 0.288 202 I C -0.211 175.801 176.117 -0.175 0.000 1.051 202 I CA -0.534 60.712 61.300 -0.090 0.000 1.375 202 I CB 0.607 38.522 38.000 -0.141 0.000 1.407 202 I HN 0.332 nan 8.210 nan 0.000 0.516 203 L N 7.322 128.456 121.223 -0.148 0.000 2.295 203 L HA 0.613 4.954 4.340 0.001 0.000 0.285 203 L C -0.058 176.668 176.870 -0.240 0.000 1.035 203 L CA -0.602 54.098 54.840 -0.233 0.000 0.806 203 L CB 1.368 43.317 42.059 -0.183 0.000 1.214 203 L HN 0.599 nan 8.230 nan 0.000 0.426 204 R N 4.037 124.360 120.500 -0.294 0.000 2.538 204 R HA 0.704 5.045 4.340 0.001 0.000 0.292 204 R C -1.881 174.349 176.300 -0.117 0.000 1.008 204 R CA -0.573 55.417 56.100 -0.184 0.000 0.896 204 R CB 1.664 31.838 30.300 -0.209 0.000 1.187 204 R HN 0.621 nan 8.270 nan 0.000 0.440 205 L N 5.554 126.752 121.223 -0.043 0.000 2.365 205 L HA 0.605 4.945 4.340 0.001 0.000 0.273 205 L C -2.213 174.693 176.870 0.060 0.000 1.000 205 L CA -2.345 52.508 54.840 0.021 0.000 0.819 205 L CB 2.468 44.560 42.059 0.056 0.000 1.284 205 L HN 0.518 nan 8.230 nan 0.000 0.418 206 P HA 0.216 nan 4.420 nan 0.000 0.279 206 P C -0.927 176.407 177.300 0.057 0.000 1.239 206 P CA -0.198 62.936 63.100 0.057 0.000 0.789 206 P CB 1.724 33.452 31.700 0.048 0.000 0.933 207 V N -0.054 119.893 119.914 0.055 0.000 3.141 207 V HA 0.936 5.057 4.120 0.001 0.000 0.312 207 V C -0.356 175.766 176.094 0.046 0.000 1.157 207 V CA -0.870 61.464 62.300 0.056 0.000 1.041 207 V CB 1.658 33.529 31.823 0.080 0.000 1.071 207 V HN 0.801 nan 8.190 nan 0.000 0.441 208 S N 0.000 115.722 115.700 0.036 0.000 2.498 208 S HA 0.000 4.471 4.470 0.001 0.000 0.327 208 S CA 0.000 58.218 58.200 0.030 0.000 1.107 208 S CB 0.000 63.211 63.200 0.018 0.000 0.593 208 S HN 0.000 nan 8.310 nan 0.000 0.517