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 1wtg_1_L DATA FIRST_RESID 1 DATA SEQUENCE ANAFLXXLRP GSLXRXcKXX QcSFXXARXI FKDAXRTKLF WISYSDGDQc DATA SEQUENCE ASSPcQNGGS cKDQLQSYIc FcLPAFEGRN cETHKDDQLI cVNENGGcEQ DATA SEQUENCE YcSDHTGTKR ScRcHEGYSL LADGVScTPT VEYPCGKIPI LE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.620 177.584 0.060 0.000 1.274 1 A CA 0.000 52.089 52.037 0.087 0.000 0.836 1 A CB 0.000 19.049 19.000 0.082 0.000 0.831 2 N N 0.381 119.115 118.700 0.057 0.000 2.372 2 N HA 0.677 5.416 4.740 -0.002 0.000 0.285 2 N C -0.319 175.224 175.510 0.055 0.000 1.008 2 N CA 0.220 53.296 53.050 0.043 0.000 0.880 2 N CB 2.022 40.532 38.487 0.038 0.000 1.239 2 N HN 1.061 nan 8.380 nan 0.000 0.484 3 A N 1.322 124.173 122.820 0.052 0.000 2.322 3 A HA 0.543 4.862 4.320 -0.002 0.000 0.327 3 A C -0.475 177.173 177.584 0.106 0.000 1.134 3 A CA -0.711 51.377 52.037 0.086 0.000 0.831 3 A CB 0.637 19.683 19.000 0.077 0.000 1.288 3 A HN 0.564 nan 8.150 nan 0.000 0.472 4 F N 2.116 122.071 119.950 0.008 0.000 2.580 4 F HA 0.272 4.798 4.527 -0.002 0.000 0.398 4 F C 0.538 176.340 175.800 0.002 0.000 1.023 4 F CA 0.829 58.832 58.000 0.005 0.000 1.188 4 F CB -0.985 38.018 39.000 0.005 0.000 1.005 4 F HN 0.632 nan 8.300 nan 0.000 0.546 9 R N 1.371 121.826 120.500 -0.074 0.000 2.539 9 R HA 0.501 4.841 4.340 -0.002 0.000 0.275 9 R C -1.974 174.285 176.300 -0.068 0.000 1.077 9 R CA -1.501 54.560 56.100 -0.065 0.000 1.097 9 R CB -0.362 29.902 30.300 -0.060 0.000 1.018 9 R HN -0.090 nan 8.270 nan 0.000 0.483 10 P HA 0.012 nan 4.420 nan 0.000 0.269 10 P C -0.147 177.096 177.300 -0.093 0.000 1.217 10 P CA -0.129 62.924 63.100 -0.078 0.000 0.783 10 P CB 0.408 32.063 31.700 -0.074 0.000 0.898 11 G N 0.288 109.018 108.800 -0.116 0.000 2.441 11 G HA2 0.394 4.353 3.960 -0.002 0.000 0.243 11 G HA3 0.394 4.353 3.960 -0.002 0.000 0.243 11 G C -0.547 174.254 174.900 -0.165 0.000 1.281 11 G CA -0.061 44.951 45.100 -0.147 0.000 0.854 11 G HN 0.452 nan 8.290 nan 0.000 0.560 12 S N 1.730 117.332 115.700 -0.164 0.000 2.733 12 S HA 0.406 4.875 4.470 -0.002 0.000 0.294 12 S C -0.146 174.342 174.600 -0.186 0.000 1.149 12 S CA -0.800 57.303 58.200 -0.161 0.000 1.034 12 S CB 0.958 64.096 63.200 -0.103 0.000 1.015 12 S HN 0.699 nan 8.310 nan 0.000 0.486 22 c N 1.637 120.512 118.600 0.459 0.000 2.376 22 c HA 0.963 5.532 4.570 -0.002 0.000 0.335 22 c C 0.914 175.337 174.090 0.556 0.000 1.229 22 c CA -0.131 56.420 56.329 0.370 0.000 1.867 22 c CB 0.697 43.340 42.510 0.222 0.000 2.319 22 c HN 0.843 nan 8.230 nan 0.000 0.515 23 S N 3.026 118.952 115.700 0.378 0.000 2.634 23 S HA 0.511 4.980 4.470 -0.002 0.000 0.261 23 S C -0.171 174.510 174.600 0.134 0.000 1.271 23 S CA -0.358 58.075 58.200 0.388 0.000 0.985 23 S CB 0.297 63.623 63.200 0.209 0.000 0.968 23 S HN 0.989 nan 8.310 nan 0.000 0.568 31 F N 2.161 121.981 119.950 -0.218 0.000 2.367 31 F HA 0.115 4.641 4.527 -0.002 0.000 0.298 31 F C 1.712 177.441 175.800 -0.119 0.000 1.094 31 F CA 1.377 59.274 58.000 -0.171 0.000 1.409 31 F CB -0.206 38.684 39.000 -0.184 0.000 1.064 31 F HN -0.010 nan 8.300 nan 0.000 0.528 32 K N -0.801 119.613 120.400 0.023 0.000 11.019 32 K HA -0.351 3.968 4.320 -0.002 0.000 0.526 32 K C 0.411 177.024 176.600 0.021 0.000 0.390 32 K CA 1.863 58.149 56.287 -0.002 0.000 1.933 32 K CB -1.655 30.839 32.500 -0.010 0.000 0.774 32 K HN 0.297 nan 8.250 nan 0.000 1.230 33 D N 1.118 121.543 120.400 0.042 0.000 2.478 33 D HA 0.299 4.939 4.640 -0.002 0.000 0.234 33 D C 0.184 176.507 176.300 0.038 0.000 1.154 33 D CA 0.868 54.891 54.000 0.037 0.000 0.874 33 D CB 0.773 41.598 40.800 0.040 0.000 1.198 33 D HN 0.439 nan 8.370 nan 0.000 0.455 37 T N 2.035 116.518 114.554 -0.118 0.000 2.746 37 T HA -0.095 4.254 4.350 -0.002 0.000 0.267 37 T C 1.523 176.267 174.700 0.073 0.000 1.039 37 T CA 1.438 63.461 62.100 -0.127 0.000 1.142 37 T CB -0.043 68.734 68.868 -0.152 0.000 0.866 37 T HN 0.175 nan 8.240 nan 0.000 0.444 38 K N 0.469 120.964 120.400 0.158 0.000 2.057 38 K HA 0.049 4.368 4.320 -0.002 0.000 0.206 38 K C 2.180 178.894 176.600 0.190 0.000 1.050 38 K CA 0.704 57.157 56.287 0.276 0.000 0.935 38 K CB -0.348 32.278 32.500 0.209 0.000 0.715 38 K HN 0.121 nan 8.250 nan 0.000 0.439 39 L N 0.724 121.991 121.223 0.075 0.000 2.079 39 L HA -0.153 4.186 4.340 -0.002 0.000 0.210 39 L C 1.956 178.844 176.870 0.029 0.000 1.081 39 L CA 1.553 56.413 54.840 0.033 0.000 0.752 39 L CB -0.442 41.611 42.059 -0.010 0.000 0.896 39 L HN 0.109 nan 8.230 nan 0.000 0.433 40 F N -1.503 118.341 119.950 -0.176 0.000 2.149 40 F HA -0.174 4.352 4.527 -0.002 0.000 0.294 40 F C 2.259 178.115 175.800 0.093 0.000 1.095 40 F CA 1.531 59.424 58.000 -0.177 0.000 1.276 40 F CB -0.693 37.934 39.000 -0.622 0.000 1.023 40 F HN 0.223 nan 8.300 nan 0.000 0.480 41 W N 2.891 124.184 121.300 -0.012 0.000 2.338 41 W HA -0.224 4.435 4.660 -0.002 0.000 0.304 41 W C 2.299 178.821 176.519 0.005 0.000 1.212 41 W CA 2.438 59.822 57.345 0.065 0.000 1.264 41 W CB -0.360 29.317 29.460 0.362 0.000 1.142 41 W HN 0.262 nan 8.180 nan 0.000 0.512 42 I N -0.991 119.627 120.570 0.080 0.000 2.185 42 I HA -0.335 3.834 4.170 -0.002 0.000 0.246 42 I C 2.046 178.068 176.117 -0.158 0.000 1.088 42 I CA 2.111 63.396 61.300 -0.026 0.000 1.347 42 I CB -1.239 36.774 38.000 0.022 0.000 1.041 42 I HN -0.230 nan 8.210 nan 0.000 0.415 43 S N -0.210 115.372 115.700 -0.196 0.000 2.404 43 S HA -0.054 4.415 4.470 -0.002 0.000 0.223 43 S C 1.878 176.294 174.600 -0.308 0.000 1.040 43 S CA 0.539 58.612 58.200 -0.211 0.000 0.957 43 S CB -0.538 62.569 63.200 -0.156 0.000 0.826 43 S HN 0.563 nan 8.310 nan 0.000 0.491 44 Y N 3.290 123.216 120.300 -0.623 0.000 2.165 44 Y HA -0.188 4.361 4.550 -0.002 0.000 0.286 44 Y C 2.343 177.870 175.900 -0.621 0.000 1.155 44 Y CA 1.572 59.265 58.100 -0.679 0.000 1.164 44 Y CB -0.321 37.511 38.460 -1.046 0.000 0.978 44 Y HN 0.342 nan 8.280 nan 0.000 0.513 45 S N -1.801 113.396 115.700 -0.838 0.000 2.597 45 S HA 0.052 4.522 4.470 -0.002 0.000 0.224 45 S C 1.238 175.561 174.600 -0.460 0.000 0.955 45 S CA 0.343 58.045 58.200 -0.829 0.000 0.933 45 S CB -0.165 62.277 63.200 -1.264 0.000 0.788 45 S HN 0.508 nan 8.310 nan 0.000 0.488 46 D N 1.956 122.141 120.400 -0.359 0.000 2.183 46 D HA 0.238 4.877 4.640 -0.002 0.000 0.203 46 D C 0.996 177.193 176.300 -0.172 0.000 0.969 46 D CA 1.425 55.297 54.000 -0.212 0.000 0.842 46 D CB -0.242 40.462 40.800 -0.160 0.000 0.957 46 D HN 0.703 nan 8.370 nan 0.000 0.484 47 G N 0.538 109.212 108.800 -0.209 0.000 2.767 47 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.686 47 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.686 47 G C -0.761 174.073 174.900 -0.110 0.000 1.213 47 G CA -0.255 44.750 45.100 -0.159 0.000 0.803 47 G HN 0.305 nan 8.290 nan 0.000 0.603 48 D N 1.455 121.797 120.400 -0.097 0.000 2.365 48 D HA 0.474 5.113 4.640 -0.002 0.000 0.237 48 D C 1.581 177.852 176.300 -0.049 0.000 1.190 48 D CA -0.401 53.560 54.000 -0.066 0.000 0.867 48 D CB 0.998 41.758 40.800 -0.067 0.000 1.050 48 D HN 0.359 nan 8.370 nan 0.000 0.491 49 Q N 1.952 121.744 119.800 -0.013 0.000 2.500 49 Q HA -0.005 4.334 4.340 -0.002 0.000 0.213 49 Q C 1.439 177.380 176.000 -0.099 0.000 0.974 49 Q CA 0.581 56.387 55.803 0.005 0.000 0.918 49 Q CB -0.130 28.694 28.738 0.144 0.000 0.980 49 Q HN 0.566 nan 8.270 nan 0.000 0.505 50 c N -0.662 117.881 118.600 -0.094 0.000 2.562 50 c HA 0.240 4.809 4.570 -0.002 0.000 0.266 50 c C 2.377 176.382 174.090 -0.142 0.000 1.382 50 c CA 0.077 56.311 56.329 -0.158 0.000 1.742 50 c CB -1.117 41.348 42.510 -0.076 0.000 1.812 50 c HN 0.598 nan 8.230 nan 0.000 0.559 51 A N 1.219 123.974 122.820 -0.108 0.000 1.978 51 A HA -0.155 4.164 4.320 -0.002 0.000 0.220 51 A C 2.121 179.647 177.584 -0.097 0.000 1.170 51 A CA 2.228 54.211 52.037 -0.089 0.000 0.636 51 A CB -0.518 18.439 19.000 -0.072 0.000 0.810 51 A HN 0.614 nan 8.150 nan 0.000 0.448 52 S N -0.168 115.456 115.700 -0.125 0.000 2.607 52 S HA 0.142 4.611 4.470 -0.002 0.000 0.224 52 S C 0.688 175.209 174.600 -0.132 0.000 0.969 52 S CA 0.586 58.715 58.200 -0.119 0.000 0.927 52 S CB -0.280 62.844 63.200 -0.126 0.000 0.772 52 S HN 0.634 nan 8.310 nan 0.000 0.533 53 S N 2.099 117.708 115.700 -0.152 0.000 3.608 53 S HA -0.073 4.396 4.470 -0.002 0.000 0.382 53 S C -1.037 173.466 174.600 -0.162 0.000 0.945 53 S CA 0.681 58.797 58.200 -0.139 0.000 1.256 53 S CB -1.037 62.107 63.200 -0.092 0.000 0.913 53 S HN 0.591 nan 8.310 nan 0.000 0.518 54 P HA 0.063 nan 4.420 nan 0.000 0.225 54 P C 0.111 177.335 177.300 -0.127 0.000 1.156 54 P CA 0.393 63.346 63.100 -0.244 0.000 0.787 54 P CB -0.217 31.161 31.700 -0.536 0.000 0.802 55 c N 2.459 120.992 118.600 -0.112 0.000 2.520 55 c HA 0.244 4.813 4.570 -0.002 0.000 0.369 55 c C 1.037 175.085 174.090 -0.070 0.000 1.244 55 c CA -0.508 55.799 56.329 -0.036 0.000 1.677 55 c CB -1.707 40.808 42.510 0.007 0.000 2.324 55 c HN 0.329 nan 8.230 nan 0.000 0.557 56 Q N 1.844 121.594 119.800 -0.083 0.000 2.316 56 Q HA 0.215 4.555 4.340 -0.002 0.000 0.215 56 Q C 0.455 176.300 176.000 -0.258 0.000 1.020 56 Q CA -0.440 55.281 55.803 -0.137 0.000 0.970 56 Q CB 0.349 29.019 28.738 -0.113 0.000 1.187 56 Q HN 0.686 nan 8.270 nan 0.000 0.546 57 N N -0.013 118.483 118.700 -0.340 0.000 2.714 57 N HA -0.224 4.515 4.740 -0.002 0.000 0.252 57 N C 0.266 175.502 175.510 -0.457 0.000 1.014 57 N CA 1.092 53.785 53.050 -0.595 0.000 0.735 57 N CB -1.304 36.325 38.487 -1.431 0.000 0.924 57 N HN 1.043 nan 8.380 nan 0.000 0.540 58 G N -2.039 106.628 108.800 -0.220 0.000 2.153 58 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.252 58 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.252 58 G C 0.644 175.503 174.900 -0.068 0.000 0.994 58 G CA 0.749 45.780 45.100 -0.114 0.000 0.698 58 G HN 0.870 nan 8.290 nan 0.000 0.521 59 G N -0.730 108.022 108.800 -0.079 0.000 2.599 59 G HA2 0.562 4.521 3.960 -0.002 0.000 0.264 59 G HA3 0.562 4.521 3.960 -0.002 0.000 0.264 59 G C 0.035 174.950 174.900 0.024 0.000 1.200 59 G CA 0.541 45.641 45.100 0.001 0.000 0.896 59 G HN 0.848 nan 8.290 nan 0.000 0.536 60 S N -1.182 114.570 115.700 0.087 0.000 2.478 60 S HA 0.332 4.801 4.470 -0.002 0.000 0.312 60 S C -0.399 174.283 174.600 0.138 0.000 1.094 60 S CA -0.517 57.720 58.200 0.062 0.000 1.081 60 S CB 1.325 64.523 63.200 -0.003 0.000 1.007 60 S HN 0.743 nan 8.310 nan 0.000 0.475 61 c N 4.575 123.221 118.600 0.075 0.000 2.435 61 c HA 0.559 5.128 4.570 -0.002 0.000 0.375 61 c C -0.102 174.060 174.090 0.120 0.000 1.281 61 c CA -0.432 55.963 56.329 0.110 0.000 1.963 61 c CB -0.306 42.201 42.510 -0.007 0.000 2.490 61 c HN 0.692 nan 8.230 nan 0.000 0.557 62 K N 4.434 124.966 120.400 0.219 0.000 2.450 62 K HA 0.287 4.606 4.320 -0.002 0.000 0.257 62 K C -0.706 175.996 176.600 0.169 0.000 0.953 62 K CA -0.160 56.236 56.287 0.183 0.000 0.844 62 K CB 1.175 33.872 32.500 0.328 0.000 1.103 62 K HN 0.930 nan 8.250 nan 0.000 0.429 63 D N 2.427 122.887 120.400 0.100 0.000 2.382 63 D HA 0.111 4.750 4.640 -0.002 0.000 0.245 63 D C -0.428 175.914 176.300 0.070 0.000 1.120 63 D CA 0.527 54.578 54.000 0.086 0.000 0.890 63 D CB 0.789 41.607 40.800 0.031 0.000 1.201 63 D HN 0.254 nan 8.370 nan 0.000 0.433 64 Q N 1.484 121.322 119.800 0.062 0.000 2.687 64 Q HA 0.342 4.681 4.340 -0.002 0.000 0.305 64 Q C -0.668 175.337 176.000 0.009 0.000 1.006 64 Q CA -0.911 54.910 55.803 0.030 0.000 0.763 64 Q CB 0.902 29.654 28.738 0.022 0.000 1.506 64 Q HN 0.478 nan 8.270 nan 0.000 0.459 65 L N 2.884 124.102 121.223 -0.008 0.000 2.530 65 L HA -0.003 4.336 4.340 -0.002 0.000 0.273 65 L C 0.381 177.242 176.870 -0.016 0.000 1.141 65 L CA 0.424 55.251 54.840 -0.021 0.000 0.905 65 L CB 0.007 42.052 42.059 -0.023 0.000 1.202 65 L HN 0.573 nan 8.230 nan 0.000 0.473 66 Q N 1.231 121.022 119.800 -0.015 0.000 2.461 66 Q HA -0.221 4.118 4.340 -0.002 0.000 0.273 66 Q C -0.073 175.930 176.000 0.006 0.000 1.163 66 Q CA 1.144 56.944 55.803 -0.005 0.000 0.929 66 Q CB -1.444 27.285 28.738 -0.014 0.000 1.334 66 Q HN 0.951 nan 8.270 nan 0.000 0.499 67 S N -2.253 113.465 115.700 0.029 0.000 2.660 67 S HA 0.767 5.237 4.470 -0.002 0.000 0.264 67 S C -1.067 173.596 174.600 0.106 0.000 1.131 67 S CA -0.522 57.686 58.200 0.013 0.000 0.846 67 S CB 1.595 64.741 63.200 -0.090 0.000 1.151 67 S HN 0.510 nan 8.310 nan 0.000 0.486 68 Y N -1.165 119.130 120.300 -0.008 0.000 2.728 68 Y HA 0.906 5.455 4.550 -0.002 0.000 0.330 68 Y C -1.513 174.392 175.900 0.008 0.000 1.234 68 Y CA -1.620 56.483 58.100 0.006 0.000 1.070 68 Y CB 0.866 39.329 38.460 0.006 0.000 1.300 68 Y HN 0.807 nan 8.280 nan 0.000 0.467 69 I N 1.593 122.290 120.570 0.211 0.000 2.571 69 I HA 0.374 4.543 4.170 -0.002 0.000 0.289 69 I C -1.383 174.872 176.117 0.231 0.000 1.115 69 I CA -0.647 60.703 61.300 0.084 0.000 1.045 69 I CB 2.013 40.030 38.000 0.028 0.000 1.238 69 I HN 0.712 nan 8.210 nan 0.000 0.424 70 c N 5.920 124.605 118.600 0.142 0.000 2.295 70 c HA 0.510 5.079 4.570 -0.002 0.000 0.331 70 c C -0.194 173.930 174.090 0.057 0.000 1.280 70 c CA -0.417 56.020 56.329 0.180 0.000 1.746 70 c CB -0.246 42.361 42.510 0.162 0.000 2.328 70 c HN 0.385 nan 8.230 nan 0.000 0.521 71 F N 2.271 122.246 119.950 0.043 0.000 2.405 71 F HA 0.421 4.947 4.527 -0.002 0.000 0.355 71 F C 0.762 176.581 175.800 0.032 0.000 1.121 71 F CA -0.281 57.738 58.000 0.032 0.000 1.112 71 F CB 0.583 39.598 39.000 0.024 0.000 1.126 71 F HN 0.538 nan 8.300 nan 0.000 0.481 72 c N 3.773 122.469 118.600 0.159 0.000 2.349 72 c HA 0.606 5.175 4.570 -0.002 0.000 0.361 72 c C 0.446 174.635 174.090 0.165 0.000 1.189 72 c CA -1.260 55.154 56.329 0.141 0.000 2.155 72 c CB 1.104 43.693 42.510 0.131 0.000 2.336 72 c HN 0.621 nan 8.230 nan 0.000 0.540 73 L N 1.837 123.186 121.223 0.210 0.000 2.436 73 L HA 0.215 4.554 4.340 -0.002 0.000 0.265 73 L C -1.254 175.722 176.870 0.177 0.000 1.168 73 L CA -1.067 53.901 54.840 0.214 0.000 0.815 73 L CB 0.400 42.641 42.059 0.303 0.000 1.109 73 L HN 0.465 nan 8.230 nan 0.000 0.462 74 P HA -0.264 nan 4.420 nan 0.000 0.219 74 P C 0.686 177.935 177.300 -0.084 0.000 1.158 74 P CA 1.683 64.787 63.100 0.007 0.000 0.895 74 P CB 0.157 31.855 31.700 -0.004 0.000 0.792 75 A N -2.802 119.879 122.820 -0.231 0.000 2.310 75 A HA 0.225 4.544 4.320 -0.002 0.000 0.230 75 A C -0.016 177.020 177.584 -0.913 0.000 1.294 75 A CA 0.282 51.991 52.037 -0.546 0.000 0.898 75 A CB -1.050 17.542 19.000 -0.680 0.000 0.917 75 A HN 0.061 nan 8.150 nan 0.000 0.491 76 F N -0.875 119.039 119.950 -0.060 0.000 2.613 76 F HA 0.550 5.076 4.527 -0.001 0.000 0.310 76 F C 0.117 175.889 175.800 -0.046 0.000 1.085 76 F CA -0.911 57.037 58.000 -0.086 0.000 0.945 76 F CB 1.705 40.631 39.000 -0.123 0.000 1.298 76 F HN 0.384 nan 8.300 nan 0.000 0.455 77 E N 0.246 120.542 120.200 0.159 0.000 2.435 77 E HA 0.802 5.152 4.350 -0.002 0.000 0.272 77 E C -0.679 175.964 176.600 0.071 0.000 1.031 77 E CA -1.383 55.066 56.400 0.081 0.000 0.872 77 E CB 2.224 31.948 29.700 0.040 0.000 1.588 77 E HN 1.130 nan 8.360 nan 0.000 0.460 78 G N 0.142 108.965 108.800 0.037 0.000 2.587 78 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.686 78 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.686 78 G C 0.129 175.041 174.900 0.020 0.000 1.236 78 G CA -0.049 45.070 45.100 0.031 0.000 0.820 78 G HN 0.689 nan 8.290 nan 0.000 0.645 79 R N 0.337 120.844 120.500 0.011 0.000 2.119 79 R HA -0.142 4.198 4.340 -0.002 0.000 0.246 79 R C 1.417 177.757 176.300 0.066 0.000 1.146 79 R CA 2.268 58.370 56.100 0.003 0.000 0.962 79 R CB -0.206 30.088 30.300 -0.009 0.000 0.863 79 R HN 0.534 nan 8.270 nan 0.000 0.442 80 N N -1.131 117.617 118.700 0.081 0.000 2.328 80 N HA 0.161 4.900 4.740 -0.002 0.000 0.247 80 N C -0.777 174.754 175.510 0.035 0.000 1.165 80 N CA 0.176 53.285 53.050 0.097 0.000 0.873 80 N CB 0.828 39.370 38.487 0.093 0.000 1.125 80 N HN 0.202 nan 8.380 nan 0.000 0.513 81 c N 1.461 120.081 118.600 0.033 0.000 4.274 81 c HA -0.135 4.434 4.570 -0.002 0.000 0.297 81 c C 2.068 176.145 174.090 -0.022 0.000 1.446 81 c CA 0.913 57.250 56.329 0.013 0.000 2.016 81 c CB -1.978 40.508 42.510 -0.039 0.000 1.273 81 c HN 0.638 nan 8.230 nan 0.000 0.782 82 E N 0.032 120.249 120.200 0.028 0.000 2.371 82 E HA -0.049 4.300 4.350 -0.002 0.000 0.194 82 E C 0.345 177.038 176.600 0.154 0.000 1.012 82 E CA 0.810 57.245 56.400 0.058 0.000 0.860 82 E CB -0.148 29.590 29.700 0.062 0.000 0.811 82 E HN 0.671 nan 8.360 nan 0.000 0.502 83 T N 2.500 117.145 114.554 0.152 0.000 2.780 83 T HA 0.151 4.500 4.350 -0.002 0.000 0.294 83 T C -0.333 174.514 174.700 0.246 0.000 0.949 83 T CA -0.299 61.917 62.100 0.193 0.000 1.074 83 T CB 0.507 69.444 68.868 0.116 0.000 0.910 83 T HN 0.148 nan 8.240 nan 0.000 0.501 84 H N 3.565 122.739 119.070 0.174 0.000 2.846 84 H HA 0.143 4.698 4.556 -0.002 0.000 0.278 84 H C 1.027 176.346 175.328 -0.015 0.000 1.117 84 H CA -0.262 55.859 56.048 0.120 0.000 1.406 84 H CB 1.036 30.874 29.762 0.127 0.000 1.445 84 H HN 0.652 nan 8.280 nan 0.000 0.469 85 K N 1.610 121.976 120.400 -0.057 0.000 2.280 85 K HA -0.102 4.217 4.320 -0.002 0.000 0.202 85 K C 0.459 177.032 176.600 -0.044 0.000 1.047 85 K CA 0.918 57.170 56.287 -0.059 0.000 0.942 85 K CB 0.311 32.741 32.500 -0.118 0.000 0.739 85 K HN 0.519 nan 8.250 nan 0.000 0.457 86 D N 0.882 121.252 120.400 -0.050 0.000 2.340 86 D HA -0.033 4.606 4.640 -0.002 0.000 0.220 86 D C 0.008 176.319 176.300 0.019 0.000 1.039 86 D CA 0.722 54.709 54.000 -0.022 0.000 0.866 86 D CB 0.287 41.066 40.800 -0.035 0.000 0.913 86 D HN 0.111 nan 8.370 nan 0.000 0.523 87 D N 0.307 120.736 120.400 0.048 0.000 2.559 87 D HA 0.062 4.701 4.640 -0.002 0.000 0.234 87 D C 0.725 177.042 176.300 0.028 0.000 1.226 87 D CA 0.000 54.021 54.000 0.035 0.000 0.830 87 D CB 0.488 41.308 40.800 0.034 0.000 1.028 87 D HN -0.046 nan 8.370 nan 0.000 0.492 88 Q N 0.325 120.138 119.800 0.020 0.000 2.165 88 Q HA 0.158 4.498 4.340 -0.002 0.000 0.245 88 Q C 0.241 176.245 176.000 0.007 0.000 0.841 88 Q CA -0.379 55.433 55.803 0.015 0.000 1.078 88 Q CB 0.836 29.583 28.738 0.014 0.000 1.169 88 Q HN 0.125 nan 8.270 nan 0.000 0.475 89 L N 2.678 123.905 121.223 0.007 0.000 2.416 89 L HA 0.238 4.577 4.340 -0.002 0.000 0.243 89 L C -0.113 176.759 176.870 0.004 0.000 1.373 89 L CA 0.070 54.913 54.840 0.005 0.000 1.227 89 L CB -0.710 41.354 42.059 0.008 0.000 1.428 89 L HN 0.122 nan 8.230 nan 0.000 0.425 90 I N -3.542 117.028 120.570 -0.001 0.000 2.846 90 I HA 0.315 4.484 4.170 -0.002 0.000 0.307 90 I C 1.062 177.172 176.117 -0.012 0.000 1.053 90 I CA -0.997 60.298 61.300 -0.008 0.000 1.050 90 I CB 1.337 39.332 38.000 -0.008 0.000 1.239 90 I HN -0.043 nan 8.210 nan 0.000 0.439 91 c N 1.652 120.238 118.600 -0.023 0.000 2.413 91 c HA -0.133 4.436 4.570 -0.002 0.000 0.277 91 c C 2.719 176.802 174.090 -0.013 0.000 1.265 91 c CA 1.221 57.538 56.329 -0.021 0.000 1.752 91 c CB -1.141 41.347 42.510 -0.036 0.000 1.998 91 c HN 0.809 nan 8.230 nan 0.000 0.489 92 V N 0.142 120.048 119.914 -0.014 0.000 2.913 92 V HA -0.043 4.076 4.120 -0.002 0.000 0.260 92 V C 0.828 176.919 176.094 -0.006 0.000 1.098 92 V CA 1.773 64.067 62.300 -0.010 0.000 1.121 92 V CB -0.897 30.920 31.823 -0.011 0.000 0.714 92 V HN 0.571 nan 8.190 nan 0.000 0.487 93 N N 1.874 120.571 118.700 -0.005 0.000 2.521 93 N HA 0.116 4.855 4.740 -0.002 0.000 0.236 93 N C 0.217 175.725 175.510 -0.004 0.000 1.067 93 N CA 0.020 53.068 53.050 -0.003 0.000 0.939 93 N CB -0.490 37.996 38.487 -0.002 0.000 1.201 93 N HN 0.406 nan 8.380 nan 0.000 0.511 94 E N 2.013 122.210 120.200 -0.004 0.000 2.360 94 E HA -0.332 4.017 4.350 -0.002 0.000 0.238 94 E C -0.157 176.441 176.600 -0.002 0.000 1.186 94 E CA 0.571 56.969 56.400 -0.004 0.000 0.719 94 E CB -1.776 27.921 29.700 -0.005 0.000 1.236 94 E HN 0.861 nan 8.360 nan 0.000 0.386 95 N N -0.812 117.888 118.700 0.000 0.000 2.693 95 N HA -0.277 4.462 4.740 -0.002 0.000 0.249 95 N C 0.723 176.235 175.510 0.004 0.000 1.119 95 N CA 2.413 55.466 53.050 0.005 0.000 0.717 95 N CB -1.112 37.381 38.487 0.010 0.000 1.071 95 N HN 0.854 nan 8.380 nan 0.000 0.555 96 G N -1.815 106.984 108.800 -0.001 0.000 2.187 96 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.261 96 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.261 96 G C 1.559 176.460 174.900 0.001 0.000 1.000 96 G CA 1.107 46.206 45.100 -0.000 0.000 0.718 96 G HN 1.758 nan 8.290 nan 0.000 0.519 97 G N -2.455 106.345 108.800 -0.001 0.000 2.179 97 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.260 97 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.260 97 G C 0.757 175.655 174.900 -0.004 0.000 0.977 97 G CA 0.722 45.820 45.100 -0.003 0.000 0.641 97 G HN 1.586 nan 8.290 nan 0.000 0.533 98 c N 0.677 119.277 118.600 -0.001 0.000 2.637 98 c HA 0.431 5.000 4.570 -0.002 0.000 0.418 98 c C 1.953 176.030 174.090 -0.023 0.000 1.319 98 c CA 0.513 56.840 56.329 -0.004 0.000 1.949 98 c CB 0.932 43.450 42.510 0.013 0.000 2.639 98 c HN 0.659 nan 8.230 nan 0.000 0.594 99 E N 0.974 121.148 120.200 -0.043 0.000 2.106 99 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 99 E C 1.517 178.047 176.600 -0.116 0.000 0.984 99 E CA 1.519 57.876 56.400 -0.072 0.000 0.806 99 E CB 0.261 29.914 29.700 -0.079 0.000 0.750 99 E HN 0.795 nan 8.360 nan 0.000 0.458 100 Q N -1.435 118.275 119.800 -0.151 0.000 2.160 100 Q HA 0.143 4.482 4.340 -0.002 0.000 0.166 100 Q C -0.324 175.631 176.000 -0.075 0.000 0.592 100 Q CA -0.381 55.269 55.803 -0.256 0.000 0.711 100 Q CB 0.300 28.710 28.738 -0.547 0.000 1.157 100 Q HN 0.079 nan 8.270 nan 0.000 0.463 101 Y N 0.173 120.456 120.300 -0.030 0.000 2.320 101 Y HA 0.401 4.950 4.550 -0.002 0.000 0.324 101 Y C -0.159 175.729 175.900 -0.020 0.000 1.190 101 Y CA -1.912 56.176 58.100 -0.019 0.000 1.215 101 Y CB 1.180 39.635 38.460 -0.008 0.000 1.221 101 Y HN 0.281 nan 8.280 nan 0.000 0.486 102 c N 1.853 120.542 118.600 0.148 0.000 2.482 102 c HA 0.804 5.373 4.570 -0.002 0.000 0.317 102 c C -0.800 173.282 174.090 -0.014 0.000 1.197 102 c CA -0.357 56.001 56.329 0.049 0.000 1.432 102 c CB 0.069 42.593 42.510 0.024 0.000 2.062 102 c HN 0.815 nan 8.230 nan 0.000 0.471 103 S N 4.703 120.363 115.700 -0.065 0.000 2.552 103 S HA 0.428 4.897 4.470 -0.002 0.000 0.314 103 S C -0.896 173.456 174.600 -0.414 0.000 1.099 103 S CA -0.488 57.590 58.200 -0.204 0.000 1.070 103 S CB 1.055 64.152 63.200 -0.172 0.000 0.998 103 S HN 0.808 nan 8.310 nan 0.000 0.474 104 D N 1.980 122.158 120.400 -0.370 0.000 2.358 104 D HA 0.282 4.921 4.640 -0.002 0.000 0.244 104 D C -0.370 175.588 176.300 -0.570 0.000 1.163 104 D CA 0.180 53.981 54.000 -0.331 0.000 0.945 104 D CB 0.510 41.221 40.800 -0.149 0.000 1.152 104 D HN 0.515 nan 8.370 nan 0.000 0.451 105 H N -0.006 119.065 119.070 0.002 0.000 3.277 105 H HA 0.133 4.688 4.556 -0.002 0.000 0.329 105 H C -0.287 175.041 175.328 -0.000 0.000 1.034 105 H CA -0.514 55.535 56.048 0.001 0.000 1.530 105 H CB 0.932 30.695 29.762 0.002 0.000 1.837 105 H HN 0.255 nan 8.280 nan 0.000 0.493 106 T N -0.678 113.938 114.554 0.102 0.000 2.940 106 T HA 0.331 4.680 4.350 -0.002 0.000 0.309 106 T C 1.431 176.165 174.700 0.056 0.000 1.056 106 T CA 0.739 62.873 62.100 0.058 0.000 1.137 106 T CB 1.130 70.019 68.868 0.036 0.000 0.976 106 T HN 0.887 nan 8.240 nan 0.000 0.547 107 G N 2.443 111.266 108.800 0.037 0.000 2.383 107 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.229 107 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.229 107 G C 0.429 175.344 174.900 0.026 0.000 1.089 107 G CA 0.815 45.930 45.100 0.025 0.000 0.640 107 G HN 1.717 nan 8.290 nan 0.000 0.510 108 T N -1.490 113.091 114.554 0.045 0.000 2.724 108 T HA 0.686 5.035 4.350 -0.002 0.000 0.274 108 T C 0.120 174.862 174.700 0.070 0.000 0.984 108 T CA 0.148 62.272 62.100 0.041 0.000 1.024 108 T CB 1.900 70.777 68.868 0.015 0.000 1.320 108 T HN 0.971 nan 8.240 nan 0.000 0.555 109 K N 0.194 120.633 120.400 0.065 0.000 2.168 109 K HA 0.501 4.820 4.320 -0.002 0.000 0.258 109 K C 0.184 176.869 176.600 0.141 0.000 1.010 109 K CA -0.977 55.354 56.287 0.074 0.000 0.929 109 K CB 0.525 33.055 32.500 0.050 0.000 0.998 109 K HN 0.734 nan 8.250 nan 0.000 0.479 110 R N 0.253 120.812 120.500 0.099 0.000 2.774 110 R HA 0.165 4.504 4.340 -0.002 0.000 0.269 110 R C -0.657 175.728 176.300 0.142 0.000 1.068 110 R CA -0.264 55.890 56.100 0.089 0.000 1.180 110 R CB 0.432 30.733 30.300 0.001 0.000 1.077 110 R HN 0.808 nan 8.270 nan 0.000 0.513 111 S N -0.230 115.563 115.700 0.155 0.000 2.568 111 S HA 0.646 5.115 4.470 -0.002 0.000 0.293 111 S C -0.550 174.104 174.600 0.090 0.000 1.089 111 S CA -1.022 57.267 58.200 0.149 0.000 0.945 111 S CB 1.082 64.426 63.200 0.239 0.000 1.077 111 S HN 0.672 nan 8.310 nan 0.000 0.485 112 c N 1.652 120.296 118.600 0.073 0.000 2.397 112 c HA 0.831 5.400 4.570 -0.002 0.000 0.343 112 c C 0.627 174.761 174.090 0.073 0.000 1.188 112 c CA -0.697 55.669 56.329 0.062 0.000 1.992 112 c CB 0.864 43.394 42.510 0.034 0.000 2.358 112 c HN 0.983 nan 8.230 nan 0.000 0.518 113 R N 0.078 120.631 120.500 0.089 0.000 2.885 113 R HA 0.799 5.138 4.340 -0.002 0.000 0.260 113 R C -1.498 174.806 176.300 0.007 0.000 1.107 113 R CA -0.433 55.726 56.100 0.098 0.000 0.978 113 R CB 1.511 31.921 30.300 0.184 0.000 1.227 113 R HN 0.744 nan 8.270 nan 0.000 0.473 114 c N -0.402 118.192 118.600 -0.009 0.000 2.971 114 c HA 0.438 5.007 4.570 -0.002 0.000 0.310 114 c C -0.265 173.756 174.090 -0.115 0.000 1.285 114 c CA -0.871 55.352 56.329 -0.176 0.000 1.593 114 c CB 1.537 44.023 42.510 -0.040 0.000 2.076 114 c HN 0.702 nan 8.230 nan 0.000 0.472 115 H N 1.346 120.203 119.070 -0.356 0.000 2.607 115 H HA 0.163 4.718 4.556 -0.001 0.000 0.367 115 H C 0.225 175.642 175.328 0.148 0.000 1.181 115 H CA 0.508 56.522 56.048 -0.057 0.000 1.402 115 H CB 0.749 30.419 29.762 -0.154 0.000 1.474 115 H HN 0.820 nan 8.280 nan 0.000 0.596 116 E N 0.936 121.116 120.200 -0.034 0.000 2.508 116 E HA -0.003 4.346 4.350 -0.002 0.000 0.266 116 E C 0.588 177.389 176.600 0.335 0.000 1.010 116 E CA 1.190 57.657 56.400 0.112 0.000 0.955 116 E CB -0.007 29.689 29.700 -0.007 0.000 0.946 116 E HN 0.915 nan 8.360 nan 0.000 0.454 117 G N 2.685 111.585 108.800 0.166 0.000 2.176 117 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.253 117 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.253 117 G C -0.645 174.167 174.900 -0.146 0.000 0.979 117 G CA 0.440 45.557 45.100 0.028 0.000 0.641 117 G HN 0.492 nan 8.290 nan 0.000 0.530 118 Y N 0.042 120.367 120.300 0.041 0.000 2.581 118 Y HA 0.729 5.278 4.550 -0.002 0.000 0.345 118 Y C 0.281 176.183 175.900 0.003 0.000 1.036 118 Y CA -0.675 57.431 58.100 0.010 0.000 1.042 118 Y CB 2.321 40.777 38.460 -0.008 0.000 1.289 118 Y HN 0.130 nan 8.280 nan 0.000 0.471 119 S N 1.568 117.364 115.700 0.159 0.000 2.542 119 S HA 0.485 4.954 4.470 -0.002 0.000 0.293 119 S C -1.577 173.067 174.600 0.075 0.000 1.089 119 S CA -0.662 57.590 58.200 0.088 0.000 0.961 119 S CB 1.711 64.941 63.200 0.048 0.000 1.062 119 S HN 0.516 nan 8.310 nan 0.000 0.483 120 L N 3.734 124.987 121.223 0.051 0.000 2.360 120 L HA 0.405 4.744 4.340 -0.002 0.000 0.276 120 L C -0.426 176.461 176.870 0.029 0.000 1.121 120 L CA 0.200 55.060 54.840 0.034 0.000 0.845 120 L CB -0.115 41.962 42.059 0.031 0.000 1.143 120 L HN 0.599 nan 8.230 nan 0.000 0.452 121 L N 4.465 125.702 121.223 0.024 0.000 2.470 121 L HA 0.238 4.577 4.340 -0.002 0.000 0.243 121 L C 1.749 178.628 176.870 0.014 0.000 1.227 121 L CA 0.129 54.980 54.840 0.018 0.000 0.824 121 L CB 0.275 42.344 42.059 0.016 0.000 1.175 121 L HN 0.843 nan 8.230 nan 0.000 0.503 122 A N 0.430 123.256 122.820 0.011 0.000 2.019 122 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 122 A C 1.598 179.187 177.584 0.009 0.000 1.164 122 A CA 1.664 53.707 52.037 0.009 0.000 0.644 122 A CB -0.752 18.252 19.000 0.007 0.000 0.805 122 A HN 0.933 nan 8.150 nan 0.000 0.449 123 D N -1.574 118.831 120.400 0.008 0.000 2.378 123 D HA 0.167 4.806 4.640 -0.002 0.000 0.222 123 D C 1.279 177.585 176.300 0.010 0.000 0.980 123 D CA 1.032 55.036 54.000 0.007 0.000 0.907 123 D CB -0.898 39.905 40.800 0.005 0.000 0.899 123 D HN 0.826 nan 8.370 nan 0.000 0.527 124 G N -0.417 108.390 108.800 0.012 0.000 2.168 124 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.263 124 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.263 124 G C 0.933 175.843 174.900 0.016 0.000 0.977 124 G CA 1.348 46.458 45.100 0.017 0.000 0.659 124 G HN 1.018 nan 8.290 nan 0.000 0.533 125 V N -4.619 115.300 119.914 0.009 0.000 3.305 125 V HA 0.544 4.663 4.120 -0.002 0.000 0.247 125 V C 1.087 177.174 176.094 -0.010 0.000 1.426 125 V CA 1.136 63.437 62.300 0.002 0.000 1.162 125 V CB 0.401 32.224 31.823 0.000 0.000 0.961 125 V HN 0.391 nan 8.190 nan 0.000 0.449 126 S N 0.552 116.248 115.700 -0.006 0.000 2.610 126 S HA 0.611 5.080 4.470 -0.002 0.000 0.273 126 S C -0.284 174.314 174.600 -0.004 0.000 1.274 126 S CA -0.128 58.065 58.200 -0.010 0.000 1.023 126 S CB 1.326 64.526 63.200 -0.000 0.000 0.962 126 S HN 0.644 nan 8.310 nan 0.000 0.523 127 c N 1.724 120.319 118.600 -0.008 0.000 2.408 127 c HA 0.784 5.353 4.570 -0.002 0.000 0.321 127 c C 0.592 174.770 174.090 0.147 0.000 1.245 127 c CA -0.700 55.652 56.329 0.038 0.000 1.523 127 c CB 1.099 43.559 42.510 -0.083 0.000 2.178 127 c HN 0.840 nan 8.230 nan 0.000 0.488 128 T N 3.404 118.068 114.554 0.183 0.000 2.863 128 T HA 0.561 4.910 4.350 -0.002 0.000 0.285 128 T C -2.850 171.909 174.700 0.098 0.000 1.009 128 T CA -1.450 60.739 62.100 0.148 0.000 0.989 128 T CB 1.382 70.282 68.868 0.053 0.000 1.004 128 T HN 0.365 nan 8.240 nan 0.000 0.455 129 P HA 0.182 nan 4.420 nan 0.000 0.268 129 P C 0.356 177.528 177.300 -0.212 0.000 1.205 129 P CA -0.036 62.827 63.100 -0.396 0.000 0.771 129 P CB 0.511 31.990 31.700 -0.368 0.000 0.858 130 T N -1.404 113.020 114.554 -0.216 0.000 3.132 130 T HA 0.384 4.733 4.350 -0.002 0.000 0.274 130 T C 0.317 174.950 174.700 -0.112 0.000 1.011 130 T CA -0.241 61.790 62.100 -0.114 0.000 0.899 130 T CB -0.629 68.203 68.868 -0.060 0.000 1.089 130 T HN 0.264 nan 8.240 nan 0.000 0.543 131 V N -2.583 117.236 119.914 -0.158 0.000 3.160 131 V HA 0.610 4.729 4.120 -0.002 0.000 0.310 131 V C 1.093 177.082 176.094 -0.175 0.000 1.181 131 V CA -0.984 61.242 62.300 -0.124 0.000 1.047 131 V CB 1.977 33.750 31.823 -0.084 0.000 1.068 131 V HN 0.122 nan 8.190 nan 0.000 0.441 132 E N 0.149 120.241 120.200 -0.180 0.000 2.072 132 E HA -0.048 4.301 4.350 -0.002 0.000 0.190 132 E C -0.222 176.033 176.600 -0.575 0.000 0.982 132 E CA 1.240 57.416 56.400 -0.374 0.000 0.803 132 E CB 0.054 29.518 29.700 -0.394 0.000 0.755 132 E HN 0.759 nan 8.360 nan 0.000 0.453 133 Y N 1.683 121.945 120.300 -0.063 0.000 2.837 133 Y HA 0.323 4.873 4.550 -0.000 0.000 0.356 133 Y C -2.128 173.730 175.900 -0.070 0.000 1.035 133 Y CA -2.616 55.451 58.100 -0.054 0.000 1.165 133 Y CB 0.806 39.248 38.460 -0.030 0.000 1.147 133 Y HN 0.093 nan 8.280 nan 0.000 0.628 134 P HA 0.097 nan 4.420 nan 0.000 0.272 134 P C 0.157 177.480 177.300 0.038 0.000 1.223 134 P CA -0.294 62.733 63.100 -0.122 0.000 0.784 134 P CB 1.079 32.477 31.700 -0.503 0.000 0.923 135 C N -0.620 118.734 119.300 0.091 0.000 2.689 135 C HA 0.582 5.041 4.460 -0.002 0.000 0.409 135 C C 1.635 176.677 174.990 0.086 0.000 1.293 135 C CA 0.520 59.579 59.018 0.068 0.000 2.136 135 C CB -0.863 26.868 27.740 -0.015 0.000 2.719 135 C HN 1.007 nan 8.230 nan 0.000 0.644 136 G N 1.623 110.443 108.800 0.034 0.000 2.168 136 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.263 136 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.263 136 G C -0.128 174.803 174.900 0.053 0.000 0.977 136 G CA 0.566 45.679 45.100 0.022 0.000 0.659 136 G HN 0.870 nan 8.290 nan 0.000 0.533 137 K N -0.027 120.419 120.400 0.078 0.000 2.259 137 K HA 0.639 4.958 4.320 -0.002 0.000 0.252 137 K C 0.089 176.728 176.600 0.065 0.000 0.936 137 K CA -0.861 55.470 56.287 0.073 0.000 0.810 137 K CB 1.764 34.314 32.500 0.083 0.000 1.143 137 K HN 0.202 nan 8.250 nan 0.000 0.427 138 I N 4.958 125.559 120.570 0.051 0.000 2.310 138 I HA 0.132 4.301 4.170 -0.002 0.000 0.287 138 I C -1.531 174.620 176.117 0.056 0.000 1.073 138 I CA -2.147 59.182 61.300 0.048 0.000 1.216 138 I CB 1.161 39.179 38.000 0.030 0.000 1.415 138 I HN 0.243 nan 8.210 nan 0.000 0.480 139 P HA -0.267 nan 4.420 nan 0.000 0.219 139 P C 1.735 179.074 177.300 0.064 0.000 1.161 139 P CA 1.787 64.949 63.100 0.103 0.000 0.909 139 P CB 0.032 31.856 31.700 0.206 0.000 0.793 140 I N -4.628 115.974 120.570 0.053 0.000 2.916 140 I HA -0.095 4.074 4.170 -0.002 0.000 0.267 140 I C 1.517 177.648 176.117 0.024 0.000 1.263 140 I CA 1.451 62.772 61.300 0.035 0.000 1.471 140 I CB -0.675 37.342 38.000 0.027 0.000 1.089 140 I HN -0.071 nan 8.210 nan 0.000 0.468 141 L N 0.123 121.361 121.223 0.024 0.000 2.556 141 L HA 0.303 4.642 4.340 -0.002 0.000 0.226 141 L C 1.180 178.059 176.870 0.014 0.000 1.089 141 L CA -0.006 54.844 54.840 0.017 0.000 0.864 141 L CB -0.183 41.886 42.059 0.016 0.000 1.067 141 L HN 0.195 nan 8.230 nan 0.000 0.477 142 E N 0.000 120.210 120.200 0.017 0.000 2.725 142 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 142 E CA 0.000 56.405 56.400 0.009 0.000 0.976 142 E CB 0.000 29.704 29.700 0.007 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440