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 1wv7_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 0.000 177.617 177.584 0.055 0.000 1.274 1 A CA 0.000 52.086 52.037 0.081 0.000 0.836 1 A CB 0.000 19.048 19.000 0.080 0.000 0.831 2 N N -0.161 118.570 118.700 0.053 0.000 2.319 2 N HA 0.812 5.551 4.740 -0.002 0.000 0.305 2 N C -0.222 175.318 175.510 0.051 0.000 1.103 2 N CA 0.301 53.375 53.050 0.040 0.000 0.815 2 N CB 2.159 40.667 38.487 0.035 0.000 1.288 2 N HN 1.221 nan 8.380 nan 0.000 0.493 3 A N 0.307 123.157 122.820 0.050 0.000 2.524 3 A HA 0.556 4.875 4.320 -0.002 0.000 0.289 3 A C -1.266 176.382 177.584 0.107 0.000 1.248 3 A CA -0.684 51.404 52.037 0.086 0.000 0.712 3 A CB 0.598 19.647 19.000 0.082 0.000 1.312 3 A HN 0.503 nan 8.150 nan 0.000 0.441 4 F N 1.949 121.903 119.950 0.007 0.000 2.557 4 F HA 0.459 4.985 4.527 -0.002 0.000 0.384 4 F C 0.485 176.286 175.800 0.001 0.000 1.057 4 F CA 0.638 58.640 58.000 0.004 0.000 1.169 4 F CB -0.967 38.036 39.000 0.004 0.000 1.070 4 F HN 0.611 nan 8.300 nan 0.000 0.554 9 R N 1.605 122.062 120.500 -0.072 0.000 2.543 9 R HA 0.464 4.803 4.340 -0.002 0.000 0.277 9 R C -1.960 174.300 176.300 -0.066 0.000 1.074 9 R CA -1.433 54.630 56.100 -0.062 0.000 1.076 9 R CB -0.411 29.856 30.300 -0.056 0.000 0.993 9 R HN -0.067 nan 8.270 nan 0.000 0.459 10 P HA 0.012 nan 4.420 nan 0.000 0.271 10 P C -0.076 177.170 177.300 -0.089 0.000 1.238 10 P CA -0.180 62.875 63.100 -0.075 0.000 0.794 10 P CB 0.379 32.036 31.700 -0.071 0.000 0.959 11 G N -0.185 108.549 108.800 -0.111 0.000 2.467 11 G HA2 0.437 4.396 3.960 -0.002 0.000 0.257 11 G HA3 0.437 4.396 3.960 -0.002 0.000 0.257 11 G C -0.713 174.095 174.900 -0.155 0.000 1.227 11 G CA -0.066 44.950 45.100 -0.140 0.000 0.835 11 G HN 0.441 nan 8.290 nan 0.000 0.556 12 S N 0.731 116.335 115.700 -0.159 0.000 2.668 12 S HA 0.407 4.875 4.470 -0.002 0.000 0.277 12 S C -0.331 174.161 174.600 -0.180 0.000 1.170 12 S CA -0.737 57.370 58.200 -0.156 0.000 0.994 12 S CB 1.066 64.207 63.200 -0.098 0.000 1.051 12 S HN 0.750 nan 8.310 nan 0.000 0.484 22 c N 1.558 120.416 118.600 0.431 0.000 2.379 22 c HA 0.953 5.522 4.570 -0.002 0.000 0.323 22 c C 0.849 175.228 174.090 0.481 0.000 1.262 22 c CA -0.132 56.395 56.329 0.329 0.000 1.581 22 c CB 0.659 43.285 42.510 0.193 0.000 2.221 22 c HN 0.879 nan 8.230 nan 0.000 0.497 23 S N 3.410 119.309 115.700 0.331 0.000 2.617 23 S HA 0.452 4.921 4.470 -0.002 0.000 0.255 23 S C -0.093 174.580 174.600 0.122 0.000 1.318 23 S CA -0.211 58.196 58.200 0.346 0.000 0.978 23 S CB 0.202 63.516 63.200 0.188 0.000 0.961 23 S HN 1.046 nan 8.310 nan 0.000 0.582 31 F N 1.953 121.767 119.950 -0.228 0.000 2.698 31 F HA 0.227 4.752 4.527 -0.002 0.000 0.295 31 F C 1.645 177.372 175.800 -0.123 0.000 1.124 31 F CA 0.780 58.674 58.000 -0.177 0.000 1.426 31 F CB -0.025 38.863 39.000 -0.187 0.000 1.120 31 F HN -0.100 nan 8.300 nan 0.000 0.583 32 K N -0.649 119.757 120.400 0.011 0.000 10.883 32 K HA -0.359 3.959 4.320 -0.002 0.000 0.526 32 K C 0.360 176.972 176.600 0.019 0.000 0.382 32 K CA 2.059 58.341 56.287 -0.008 0.000 1.943 32 K CB -1.617 30.873 32.500 -0.017 0.000 0.766 32 K HN 0.294 nan 8.250 nan 0.000 1.214 33 D N 1.183 121.609 120.400 0.042 0.000 2.458 33 D HA 0.363 5.002 4.640 -0.002 0.000 0.243 33 D C 0.281 176.609 176.300 0.047 0.000 1.146 33 D CA 0.761 54.785 54.000 0.040 0.000 0.877 33 D CB 0.865 41.690 40.800 0.041 0.000 1.176 33 D HN 0.435 nan 8.370 nan 0.000 0.461 37 T N 1.884 116.379 114.554 -0.098 0.000 2.777 37 T HA -0.071 4.278 4.350 -0.002 0.000 0.266 37 T C 1.523 176.293 174.700 0.116 0.000 1.040 37 T CA 1.332 63.385 62.100 -0.079 0.000 1.141 37 T CB -0.025 68.784 68.868 -0.099 0.000 0.868 37 T HN 0.168 nan 8.240 nan 0.000 0.444 38 K N 0.625 121.136 120.400 0.186 0.000 2.002 38 K HA -0.015 4.303 4.320 -0.002 0.000 0.209 38 K C 2.209 178.927 176.600 0.196 0.000 1.048 38 K CA 0.941 57.394 56.287 0.277 0.000 0.930 38 K CB -0.515 32.099 32.500 0.191 0.000 0.714 38 K HN 0.094 nan 8.250 nan 0.000 0.438 39 L N 0.862 122.130 121.223 0.075 0.000 2.089 39 L HA -0.211 4.128 4.340 -0.002 0.000 0.213 39 L C 2.001 178.898 176.870 0.044 0.000 1.079 39 L CA 1.647 56.507 54.840 0.033 0.000 0.758 39 L CB -0.482 41.565 42.059 -0.020 0.000 0.891 39 L HN 0.140 nan 8.230 nan 0.000 0.433 40 F N -1.675 118.172 119.950 -0.171 0.000 2.149 40 F HA -0.165 4.360 4.527 -0.002 0.000 0.294 40 F C 2.262 178.135 175.800 0.120 0.000 1.095 40 F CA 1.457 59.367 58.000 -0.149 0.000 1.276 40 F CB -0.709 37.970 39.000 -0.536 0.000 1.023 40 F HN 0.219 nan 8.300 nan 0.000 0.480 41 W N 2.553 123.873 121.300 0.034 0.000 2.342 41 W HA -0.222 4.436 4.660 -0.002 0.000 0.297 41 W C 2.120 178.653 176.519 0.023 0.000 1.213 41 W CA 2.303 59.697 57.345 0.081 0.000 1.251 41 W CB -0.263 29.408 29.460 0.352 0.000 1.136 41 W HN 0.181 nan 8.180 nan 0.000 0.526 42 I N -0.624 119.982 120.570 0.060 0.000 2.127 42 I HA -0.334 3.834 4.170 -0.002 0.000 0.241 42 I C 2.282 178.301 176.117 -0.164 0.000 1.075 42 I CA 1.808 63.082 61.300 -0.042 0.000 1.334 42 I CB -1.437 36.571 38.000 0.013 0.000 1.040 42 I HN -0.242 nan 8.210 nan 0.000 0.405 43 S N 0.079 115.675 115.700 -0.173 0.000 2.348 43 S HA -0.143 4.326 4.470 -0.002 0.000 0.219 43 S C 2.024 176.443 174.600 -0.300 0.000 1.033 43 S CA 0.929 59.013 58.200 -0.193 0.000 0.974 43 S CB -0.667 62.451 63.200 -0.137 0.000 0.868 43 S HN 0.482 nan 8.310 nan 0.000 0.459 44 Y N 2.964 122.911 120.300 -0.587 0.000 2.193 44 Y HA -0.235 4.314 4.550 -0.002 0.000 0.285 44 Y C 2.493 178.007 175.900 -0.642 0.000 1.166 44 Y CA 1.611 59.301 58.100 -0.683 0.000 1.181 44 Y CB -0.263 37.512 38.460 -1.142 0.000 0.976 44 Y HN 0.378 nan 8.280 nan 0.000 0.520 45 S N -2.181 113.059 115.700 -0.767 0.000 2.556 45 S HA 0.034 4.503 4.470 -0.002 0.000 0.216 45 S C 1.365 175.695 174.600 -0.450 0.000 0.970 45 S CA 0.409 58.127 58.200 -0.804 0.000 0.912 45 S CB -0.108 62.275 63.200 -1.362 0.000 0.790 45 S HN 0.509 nan 8.310 nan 0.000 0.504 46 D N 1.965 122.155 120.400 -0.349 0.000 2.117 46 D HA 0.240 4.879 4.640 -0.002 0.000 0.198 46 D C 0.960 177.156 176.300 -0.173 0.000 0.982 46 D CA 1.612 55.487 54.000 -0.209 0.000 0.828 46 D CB -0.277 40.428 40.800 -0.159 0.000 0.967 46 D HN 0.712 nan 8.370 nan 0.000 0.464 47 G N 0.634 109.310 108.800 -0.206 0.000 2.879 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 -0.720 174.116 174.900 -0.106 0.000 1.115 47 G CA -0.265 44.739 45.100 -0.161 0.000 0.770 47 G HN 0.330 nan 8.290 nan 0.000 0.601 48 D N 1.595 121.937 120.400 -0.097 0.000 2.349 48 D HA 0.378 5.017 4.640 -0.002 0.000 0.266 48 D C 1.593 177.871 176.300 -0.038 0.000 1.293 48 D CA -0.135 53.828 54.000 -0.062 0.000 0.926 48 D CB 0.826 41.587 40.800 -0.065 0.000 1.090 48 D HN 0.384 nan 8.370 nan 0.000 0.502 49 Q N 2.141 121.942 119.800 0.002 0.000 2.541 49 Q HA 0.017 4.355 4.340 -0.002 0.000 0.215 49 Q C 1.254 177.234 176.000 -0.033 0.000 0.977 49 Q CA 0.473 56.301 55.803 0.041 0.000 0.934 49 Q CB -0.092 28.750 28.738 0.172 0.000 0.988 49 Q HN 0.581 nan 8.270 nan 0.000 0.521 50 c N -0.993 117.573 118.600 -0.057 0.000 2.696 50 c HA 0.299 4.868 4.570 -0.002 0.000 0.264 50 c C 2.333 176.350 174.090 -0.121 0.000 1.288 50 c CA 0.014 56.267 56.329 -0.126 0.000 1.717 50 c CB -1.007 41.464 42.510 -0.066 0.000 1.893 50 c HN 0.599 nan 8.230 nan 0.000 0.577 51 A N 1.639 124.405 122.820 -0.090 0.000 1.917 51 A HA -0.181 4.138 4.320 -0.002 0.000 0.219 51 A C 2.146 179.677 177.584 -0.087 0.000 1.182 51 A CA 2.390 54.381 52.037 -0.078 0.000 0.633 51 A CB -0.715 18.247 19.000 -0.063 0.000 0.819 51 A HN 0.634 nan 8.150 nan 0.000 0.448 52 S N -0.320 115.316 115.700 -0.106 0.000 2.603 52 S HA 0.126 4.595 4.470 -0.002 0.000 0.229 52 S C 0.735 175.259 174.600 -0.127 0.000 0.972 52 S CA 0.647 58.784 58.200 -0.105 0.000 0.935 52 S CB -0.452 62.687 63.200 -0.102 0.000 0.769 52 S HN 0.665 nan 8.310 nan 0.000 0.536 53 S N 2.139 117.750 115.700 -0.148 0.000 3.628 53 S HA -0.076 4.393 4.470 -0.002 0.000 0.373 53 S C -0.818 173.676 174.600 -0.177 0.000 0.968 53 S CA 0.697 58.810 58.200 -0.145 0.000 1.215 53 S CB -0.988 62.154 63.200 -0.097 0.000 0.912 53 S HN 0.623 nan 8.310 nan 0.000 0.495 54 P HA 0.018 nan 4.420 nan 0.000 0.221 54 P C 0.253 177.441 177.300 -0.187 0.000 1.150 54 P CA 0.520 63.443 63.100 -0.295 0.000 0.800 54 P CB -0.269 31.042 31.700 -0.648 0.000 0.787 55 c N 2.092 120.586 118.600 -0.176 0.000 2.627 55 c HA 0.239 4.807 4.570 -0.002 0.000 0.404 55 c C 0.905 174.939 174.090 -0.094 0.000 1.340 55 c CA -0.380 55.901 56.329 -0.081 0.000 1.758 55 c CB -1.360 41.131 42.510 -0.032 0.000 2.501 55 c HN 0.327 nan 8.230 nan 0.000 0.588 56 Q N 1.731 121.467 119.800 -0.107 0.000 2.180 56 Q HA 0.315 4.654 4.340 -0.002 0.000 0.241 56 Q C 0.325 176.151 176.000 -0.290 0.000 0.970 56 Q CA -0.659 55.047 55.803 -0.163 0.000 0.919 56 Q CB 0.548 29.202 28.738 -0.140 0.000 1.222 56 Q HN 0.709 nan 8.270 nan 0.000 0.482 57 N N 0.013 118.500 118.700 -0.356 0.000 2.727 57 N HA -0.230 4.509 4.740 -0.002 0.000 0.249 57 N C 0.245 175.513 175.510 -0.402 0.000 1.048 57 N CA 1.084 53.790 53.050 -0.573 0.000 0.714 57 N CB -1.133 36.481 38.487 -1.455 0.000 0.959 57 N HN 1.066 nan 8.380 nan 0.000 0.544 58 G N -2.133 106.547 108.800 -0.199 0.000 2.143 58 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.249 58 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.249 58 G C 0.582 175.450 174.900 -0.054 0.000 0.981 58 G CA 0.656 45.698 45.100 -0.097 0.000 0.665 58 G HN 0.842 nan 8.290 nan 0.000 0.528 59 G N -0.448 108.311 108.800 -0.069 0.000 2.634 59 G HA2 0.521 4.479 3.960 -0.002 0.000 0.255 59 G HA3 0.521 4.479 3.960 -0.002 0.000 0.255 59 G C 0.084 175.004 174.900 0.032 0.000 1.205 59 G CA 0.663 45.769 45.100 0.010 0.000 0.884 59 G HN 0.839 nan 8.290 nan 0.000 0.549 60 S N -1.088 114.675 115.700 0.106 0.000 2.449 60 S HA 0.332 4.801 4.470 -0.002 0.000 0.310 60 S C -0.396 174.295 174.600 0.152 0.000 1.096 60 S CA -0.495 57.750 58.200 0.075 0.000 1.095 60 S CB 1.308 64.509 63.200 0.001 0.000 1.007 60 S HN 0.737 nan 8.310 nan 0.000 0.474 61 c N 4.950 123.592 118.600 0.070 0.000 2.347 61 c HA 0.573 5.142 4.570 -0.002 0.000 0.353 61 c C -0.157 173.991 174.090 0.097 0.000 1.273 61 c CA -0.550 55.836 56.329 0.095 0.000 1.861 61 c CB -0.318 42.176 42.510 -0.026 0.000 2.420 61 c HN 0.695 nan 8.230 nan 0.000 0.542 62 K N 4.633 125.146 120.400 0.189 0.000 2.394 62 K HA 0.271 4.590 4.320 -0.002 0.000 0.260 62 K C -0.641 176.046 176.600 0.145 0.000 0.967 62 K CA -0.149 56.221 56.287 0.138 0.000 0.855 62 K CB 1.149 33.773 32.500 0.208 0.000 1.101 62 K HN 0.944 nan 8.250 nan 0.000 0.433 63 D N 2.594 123.045 120.400 0.084 0.000 2.443 63 D HA 0.037 4.676 4.640 -0.002 0.000 0.239 63 D C -0.206 176.132 176.300 0.062 0.000 1.136 63 D CA 0.611 54.656 54.000 0.076 0.000 0.879 63 D CB 0.825 41.640 40.800 0.025 0.000 1.195 63 D HN 0.285 nan 8.370 nan 0.000 0.443 64 Q N 1.692 121.527 119.800 0.058 0.000 3.146 64 Q HA 0.419 4.758 4.340 -0.002 0.000 0.318 64 Q C -0.615 175.387 176.000 0.002 0.000 0.992 64 Q CA -0.886 54.932 55.803 0.025 0.000 0.809 64 Q CB 0.493 29.240 28.738 0.015 0.000 1.490 64 Q HN 0.461 nan 8.270 nan 0.000 0.493 65 L N 2.900 124.115 121.223 -0.013 0.000 2.295 65 L HA 0.139 4.478 4.340 -0.002 0.000 0.288 65 L C -0.025 176.830 176.870 -0.025 0.000 1.079 65 L CA 0.174 54.998 54.840 -0.026 0.000 0.830 65 L CB 0.197 42.239 42.059 -0.027 0.000 1.200 65 L HN 0.532 nan 8.230 nan 0.000 0.438 66 Q N 1.134 120.921 119.800 -0.021 0.000 2.487 66 Q HA -0.196 4.143 4.340 -0.002 0.000 0.279 66 Q C -0.155 175.838 176.000 -0.012 0.000 1.228 66 Q CA 1.046 56.840 55.803 -0.014 0.000 0.873 66 Q CB -1.542 27.183 28.738 -0.022 0.000 1.260 66 Q HN 0.932 nan 8.270 nan 0.000 0.471 67 S N -2.004 113.700 115.700 0.006 0.000 2.660 67 S HA 0.796 5.265 4.470 -0.002 0.000 0.264 67 S C -1.111 173.512 174.600 0.039 0.000 1.131 67 S CA -0.511 57.657 58.200 -0.054 0.000 0.846 67 S CB 1.713 64.836 63.200 -0.129 0.000 1.151 67 S HN 0.597 nan 8.310 nan 0.000 0.486 68 Y N -1.348 118.949 120.300 -0.006 0.000 2.725 68 Y HA 0.882 5.430 4.550 -0.002 0.000 0.333 68 Y C -1.698 174.209 175.900 0.012 0.000 1.242 68 Y CA -1.600 56.505 58.100 0.008 0.000 1.059 68 Y CB 0.812 39.277 38.460 0.007 0.000 1.306 68 Y HN 0.800 nan 8.280 nan 0.000 0.454 69 I N 1.687 122.412 120.570 0.258 0.000 2.569 69 I HA 0.462 4.631 4.170 -0.002 0.000 0.290 69 I C -1.215 175.059 176.117 0.262 0.000 1.088 69 I CA -0.735 60.650 61.300 0.142 0.000 1.047 69 I CB 2.035 40.084 38.000 0.082 0.000 1.237 69 I HN 0.699 nan 8.210 nan 0.000 0.421 70 c N 5.268 123.958 118.600 0.150 0.000 2.355 70 c HA 0.567 5.136 4.570 -0.002 0.000 0.332 70 c C -0.372 173.727 174.090 0.016 0.000 1.255 70 c CA -0.431 55.999 56.329 0.169 0.000 1.792 70 c CB 0.381 42.975 42.510 0.139 0.000 2.300 70 c HN 0.428 nan 8.230 nan 0.000 0.515 71 F N 2.085 122.057 119.950 0.037 0.000 2.375 71 F HA 0.417 4.943 4.527 -0.002 0.000 0.361 71 F C 0.670 176.486 175.800 0.028 0.000 1.117 71 F CA -0.385 57.633 58.000 0.030 0.000 1.037 71 F CB 0.606 39.619 39.000 0.022 0.000 1.192 71 F HN 0.561 nan 8.300 nan 0.000 0.452 72 c N 3.332 122.016 118.600 0.140 0.000 2.345 72 c HA 0.579 5.148 4.570 -0.002 0.000 0.369 72 c C 0.586 174.773 174.090 0.161 0.000 1.273 72 c CA -1.157 55.251 56.329 0.131 0.000 2.310 72 c CB 0.851 43.440 42.510 0.132 0.000 2.219 72 c HN 0.621 nan 8.230 nan 0.000 0.587 73 L N 1.552 122.902 121.223 0.212 0.000 2.418 73 L HA 0.235 4.574 4.340 -0.002 0.000 0.265 73 L C -1.256 175.718 176.870 0.174 0.000 1.143 73 L CA -1.139 53.827 54.840 0.210 0.000 0.809 73 L CB 0.526 42.754 42.059 0.280 0.000 1.124 73 L HN 0.462 nan 8.230 nan 0.000 0.456 74 P HA -0.280 nan 4.420 nan 0.000 0.220 74 P C 0.673 177.928 177.300 -0.076 0.000 1.155 74 P CA 1.702 64.808 63.100 0.012 0.000 0.880 74 P CB 0.150 31.851 31.700 0.002 0.000 0.790 75 A N -3.032 119.666 122.820 -0.202 0.000 2.310 75 A HA 0.235 4.554 4.320 -0.002 0.000 0.230 75 A C 0.101 177.108 177.584 -0.962 0.000 1.294 75 A CA 0.309 52.021 52.037 -0.542 0.000 0.898 75 A CB -1.007 17.590 19.000 -0.672 0.000 0.917 75 A HN 0.062 nan 8.150 nan 0.000 0.491 76 F N -1.095 118.820 119.950 -0.059 0.000 2.664 76 F HA 0.599 5.125 4.527 -0.002 0.000 0.317 76 F C 0.112 175.881 175.800 -0.052 0.000 1.108 76 F CA -0.778 57.170 58.000 -0.086 0.000 0.957 76 F CB 1.560 40.484 39.000 -0.126 0.000 1.365 76 F HN 0.361 nan 8.300 nan 0.000 0.475 77 E N -0.245 120.057 120.200 0.171 0.000 2.435 77 E HA 0.652 5.001 4.350 -0.002 0.000 0.277 77 E C -0.877 175.764 176.600 0.068 0.000 1.106 77 E CA -1.208 55.240 56.400 0.081 0.000 0.868 77 E CB 1.899 31.622 29.700 0.037 0.000 1.454 77 E HN 1.283 nan 8.360 nan 0.000 0.452 78 G N 0.377 109.198 108.800 0.035 0.000 2.617 78 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.686 78 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.686 78 G C 0.186 175.101 174.900 0.024 0.000 1.214 78 G CA 0.013 45.131 45.100 0.030 0.000 0.796 78 G HN 0.763 nan 8.290 nan 0.000 0.654 79 R N 0.528 121.040 120.500 0.019 0.000 2.165 79 R HA -0.203 4.136 4.340 -0.002 0.000 0.254 79 R C 1.499 177.855 176.300 0.094 0.000 1.153 79 R CA 2.516 58.632 56.100 0.028 0.000 0.971 79 R CB -0.223 30.088 30.300 0.018 0.000 0.878 79 R HN 0.583 nan 8.270 nan 0.000 0.449 80 N N -1.378 117.373 118.700 0.086 0.000 2.275 80 N HA 0.167 4.906 4.740 -0.002 0.000 0.236 80 N C -0.876 174.643 175.510 0.014 0.000 1.154 80 N CA 0.157 53.255 53.050 0.081 0.000 0.866 80 N CB 0.892 39.420 38.487 0.069 0.000 1.093 80 N HN 0.201 nan 8.380 nan 0.000 0.515 81 c N 1.951 120.561 118.600 0.017 0.000 4.235 81 c HA -0.113 4.456 4.570 -0.002 0.000 0.301 81 c C 1.904 175.955 174.090 -0.066 0.000 1.409 81 c CA 0.805 57.127 56.329 -0.013 0.000 2.024 81 c CB -1.869 40.601 42.510 -0.066 0.000 1.286 81 c HN 0.626 nan 8.230 nan 0.000 0.746 82 E N -0.468 119.736 120.200 0.006 0.000 2.447 82 E HA -0.005 4.344 4.350 -0.002 0.000 0.195 82 E C 0.265 176.942 176.600 0.129 0.000 1.028 82 E CA 0.537 56.957 56.400 0.033 0.000 0.876 82 E CB -0.045 29.684 29.700 0.048 0.000 0.885 82 E HN 0.658 nan 8.360 nan 0.000 0.500 83 T N 2.472 117.109 114.554 0.138 0.000 2.749 83 T HA 0.181 4.530 4.350 -0.002 0.000 0.295 83 T C -0.359 174.486 174.700 0.242 0.000 0.936 83 T CA -0.333 61.877 62.100 0.182 0.000 1.060 83 T CB 0.545 69.480 68.868 0.112 0.000 0.904 83 T HN 0.137 nan 8.240 nan 0.000 0.500 84 H N 3.717 122.906 119.070 0.198 0.000 2.872 84 H HA 0.148 4.702 4.556 -0.002 0.000 0.273 84 H C 1.103 176.418 175.328 -0.021 0.000 1.205 84 H CA -0.290 55.837 56.048 0.131 0.000 1.342 84 H CB 0.849 30.701 29.762 0.151 0.000 1.469 84 H HN 0.670 nan 8.280 nan 0.000 0.487 85 K N 1.500 121.861 120.400 -0.064 0.000 2.286 85 K HA -0.150 4.169 4.320 -0.002 0.000 0.203 85 K C 0.694 177.273 176.600 -0.034 0.000 1.045 85 K CA 1.129 57.380 56.287 -0.061 0.000 0.935 85 K CB 0.290 32.714 32.500 -0.126 0.000 0.737 85 K HN 0.537 nan 8.250 nan 0.000 0.460 86 D N 0.811 121.194 120.400 -0.028 0.000 2.323 86 D HA -0.059 4.580 4.640 -0.002 0.000 0.209 86 D C 0.421 176.734 176.300 0.021 0.000 0.973 86 D CA 0.797 54.793 54.000 -0.007 0.000 0.874 86 D CB 0.126 40.921 40.800 -0.009 0.000 0.930 86 D HN 0.136 nan 8.370 nan 0.000 0.521 87 D N 0.861 121.292 120.400 0.051 0.000 2.434 87 D HA 0.024 4.663 4.640 -0.002 0.000 0.232 87 D C 0.631 176.949 176.300 0.030 0.000 1.166 87 D CA 0.188 54.208 54.000 0.034 0.000 0.830 87 D CB 0.341 41.160 40.800 0.031 0.000 0.960 87 D HN 0.085 nan 8.370 nan 0.000 0.497 88 Q N 0.367 120.181 119.800 0.023 0.000 2.155 88 Q HA 0.131 4.470 4.340 -0.002 0.000 0.273 88 Q C 0.263 176.269 176.000 0.010 0.000 0.857 88 Q CA -0.396 55.417 55.803 0.017 0.000 1.116 88 Q CB 0.694 29.442 28.738 0.016 0.000 1.209 88 Q HN 0.102 nan 8.270 nan 0.000 0.460 89 L N 2.839 124.069 121.223 0.011 0.000 2.583 89 L HA 0.195 4.534 4.340 -0.002 0.000 0.239 89 L C -0.164 176.713 176.870 0.012 0.000 1.347 89 L CA -0.038 54.808 54.840 0.010 0.000 1.246 89 L CB -0.470 41.596 42.059 0.012 0.000 1.496 89 L HN 0.089 nan 8.230 nan 0.000 0.413 90 I N -3.629 116.945 120.570 0.007 0.000 2.750 90 I HA 0.261 4.430 4.170 -0.002 0.000 0.308 90 I C 1.273 177.388 176.117 -0.003 0.000 1.016 90 I CA -0.718 60.582 61.300 0.001 0.000 1.098 90 I CB 0.762 38.761 38.000 -0.001 0.000 1.279 90 I HN -0.009 nan 8.210 nan 0.000 0.454 91 c N 2.062 120.655 118.600 -0.012 0.000 2.401 91 c HA -0.145 4.424 4.570 -0.002 0.000 0.276 91 c C 2.819 176.905 174.090 -0.008 0.000 1.233 91 c CA 1.518 57.840 56.329 -0.012 0.000 1.753 91 c CB -1.158 41.336 42.510 -0.027 0.000 2.029 91 c HN 0.809 nan 8.230 nan 0.000 0.478 92 V N 0.102 120.010 119.914 -0.010 0.000 3.078 92 V HA -0.031 4.088 4.120 -0.002 0.000 0.265 92 V C 0.767 176.859 176.094 -0.003 0.000 1.122 92 V CA 1.704 64.000 62.300 -0.007 0.000 1.141 92 V CB -0.939 30.879 31.823 -0.009 0.000 0.735 92 V HN 0.593 nan 8.190 nan 0.000 0.498 93 N N 1.861 120.560 118.700 -0.002 0.000 2.645 93 N HA 0.138 4.877 4.740 -0.002 0.000 0.233 93 N C 0.142 175.651 175.510 -0.001 0.000 1.058 93 N CA -0.067 52.983 53.050 -0.001 0.000 0.942 93 N CB -0.373 38.114 38.487 0.001 0.000 1.210 93 N HN 0.391 nan 8.380 nan 0.000 0.512 94 E N 1.857 122.056 120.200 -0.001 0.000 2.389 94 E HA -0.311 4.037 4.350 -0.002 0.000 0.243 94 E C -0.231 176.370 176.600 0.001 0.000 1.154 94 E CA 0.476 56.875 56.400 -0.001 0.000 0.723 94 E CB -1.847 27.851 29.700 -0.003 0.000 1.261 94 E HN 0.859 nan 8.360 nan 0.000 0.390 95 N N -0.603 118.099 118.700 0.004 0.000 2.708 95 N HA -0.264 4.475 4.740 -0.002 0.000 0.249 95 N C 0.664 176.179 175.510 0.009 0.000 1.097 95 N CA 2.362 55.417 53.050 0.009 0.000 0.710 95 N CB -1.073 37.422 38.487 0.013 0.000 1.032 95 N HN 0.831 nan 8.380 nan 0.000 0.551 96 G N -1.407 107.396 108.800 0.005 0.000 2.296 96 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.282 96 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.282 96 G C 1.511 176.415 174.900 0.007 0.000 1.014 96 G CA 1.124 46.228 45.100 0.007 0.000 0.812 96 G HN 1.759 nan 8.290 nan 0.000 0.508 97 G N -2.514 106.288 108.800 0.002 0.000 2.189 97 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.267 97 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.267 97 G C 0.856 175.755 174.900 -0.002 0.000 0.975 97 G CA 0.893 45.992 45.100 -0.001 0.000 0.644 97 G HN 1.573 nan 8.290 nan 0.000 0.537 98 c N 0.209 118.810 118.600 0.002 0.000 2.652 98 c HA 0.442 5.011 4.570 -0.002 0.000 0.412 98 c C 1.955 176.034 174.090 -0.019 0.000 1.294 98 c CA 0.494 56.823 56.329 -0.001 0.000 2.127 98 c CB 1.125 43.644 42.510 0.016 0.000 2.691 98 c HN 0.662 nan 8.230 nan 0.000 0.615 99 E N 0.473 120.648 120.200 -0.041 0.000 2.072 99 E HA -0.120 4.229 4.350 -0.002 0.000 0.190 99 E C 1.529 178.065 176.600 -0.107 0.000 0.982 99 E CA 1.372 57.730 56.400 -0.070 0.000 0.803 99 E CB 0.240 29.890 29.700 -0.084 0.000 0.755 99 E HN 0.777 nan 8.360 nan 0.000 0.453 100 Q N -1.350 118.365 119.800 -0.142 0.000 2.345 100 Q HA 0.144 4.483 4.340 -0.002 0.000 0.176 100 Q C -0.317 175.664 176.000 -0.031 0.000 0.723 100 Q CA -0.366 55.303 55.803 -0.223 0.000 0.743 100 Q CB 0.299 28.723 28.738 -0.525 0.000 1.260 100 Q HN 0.082 nan 8.270 nan 0.000 0.535 101 Y N 0.135 120.415 120.300 -0.033 0.000 2.320 101 Y HA 0.407 4.956 4.550 -0.002 0.000 0.324 101 Y C -0.141 175.747 175.900 -0.019 0.000 1.190 101 Y CA -1.965 56.123 58.100 -0.021 0.000 1.215 101 Y CB 1.133 39.585 38.460 -0.013 0.000 1.221 101 Y HN 0.275 nan 8.280 nan 0.000 0.486 102 c N 1.646 120.334 118.600 0.147 0.000 2.482 102 c HA 0.803 5.372 4.570 -0.002 0.000 0.317 102 c C -0.790 173.298 174.090 -0.004 0.000 1.197 102 c CA -0.354 56.009 56.329 0.057 0.000 1.432 102 c CB 0.219 42.747 42.510 0.031 0.000 2.062 102 c HN 0.809 nan 8.230 nan 0.000 0.471 103 S N 4.700 120.374 115.700 -0.043 0.000 2.659 103 S HA 0.383 4.852 4.470 -0.002 0.000 0.312 103 S C -0.819 173.578 174.600 -0.339 0.000 1.114 103 S CA -0.467 57.627 58.200 -0.177 0.000 1.063 103 S CB 0.915 64.010 63.200 -0.174 0.000 0.996 103 S HN 0.820 nan 8.310 nan 0.000 0.478 104 D N 2.052 122.272 120.400 -0.299 0.000 2.360 104 D HA 0.188 4.827 4.640 -0.002 0.000 0.242 104 D C -0.288 175.713 176.300 -0.498 0.000 1.184 104 D CA 0.404 54.249 54.000 -0.259 0.000 0.930 104 D CB 0.417 41.141 40.800 -0.127 0.000 1.161 104 D HN 0.509 nan 8.370 nan 0.000 0.447 105 H N -0.057 119.014 119.070 0.001 0.000 3.224 105 H HA 0.108 4.662 4.556 -0.002 0.000 0.331 105 H C -0.339 174.988 175.328 -0.001 0.000 1.002 105 H CA -0.489 55.559 56.048 0.000 0.000 1.473 105 H CB 1.103 30.866 29.762 0.002 0.000 1.830 105 H HN 0.258 nan 8.280 nan 0.000 0.485 106 T N 0.356 114.973 114.554 0.105 0.000 2.800 106 T HA 0.258 4.607 4.350 -0.002 0.000 0.283 106 T C 1.363 176.098 174.700 0.057 0.000 0.999 106 T CA 0.893 63.029 62.100 0.059 0.000 1.176 106 T CB 0.534 69.427 68.868 0.041 0.000 0.973 106 T HN 0.931 nan 8.240 nan 0.000 0.519 107 G N 3.687 112.512 108.800 0.040 0.000 5.259 107 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.288 107 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.288 107 G C 0.784 175.702 174.900 0.031 0.000 1.534 107 G CA 0.677 45.794 45.100 0.028 0.000 1.031 107 G HN 1.759 nan 8.290 nan 0.000 0.724 108 T N 0.726 115.301 114.554 0.034 0.000 3.244 108 T HA 0.395 4.744 4.350 -0.002 0.000 0.422 108 T C 0.776 175.508 174.700 0.052 0.000 1.121 108 T CA 1.409 63.525 62.100 0.026 0.000 1.112 108 T CB 0.094 68.958 68.868 -0.007 0.000 1.369 108 T HN 1.332 nan 8.240 nan 0.000 0.513 109 K N -0.305 120.126 120.400 0.052 0.000 2.166 109 K HA 0.583 4.902 4.320 -0.002 0.000 0.245 109 K C -0.188 176.497 176.600 0.142 0.000 0.967 109 K CA -1.312 55.017 56.287 0.070 0.000 0.863 109 K CB 1.001 33.526 32.500 0.041 0.000 1.107 109 K HN 0.714 nan 8.250 nan 0.000 0.436 110 R N 0.097 120.670 120.500 0.122 0.000 2.694 110 R HA 0.167 4.506 4.340 -0.002 0.000 0.268 110 R C -0.611 175.790 176.300 0.169 0.000 1.061 110 R CA -0.180 56.010 56.100 0.149 0.000 1.133 110 R CB 0.547 30.875 30.300 0.047 0.000 1.020 110 R HN 0.766 nan 8.270 nan 0.000 0.475 111 S N 0.985 116.815 115.700 0.218 0.000 2.537 111 S HA 0.602 5.071 4.470 -0.002 0.000 0.301 111 S C -0.393 174.270 174.600 0.105 0.000 1.092 111 S CA -1.002 57.298 58.200 0.166 0.000 1.048 111 S CB 1.064 64.411 63.200 0.244 0.000 1.053 111 S HN 0.665 nan 8.310 nan 0.000 0.501 112 c N 2.166 120.813 118.600 0.078 0.000 2.366 112 c HA 0.792 5.361 4.570 -0.002 0.000 0.345 112 c C 0.736 174.868 174.090 0.072 0.000 1.209 112 c CA -0.677 55.690 56.329 0.064 0.000 2.050 112 c CB 0.686 43.216 42.510 0.034 0.000 2.359 112 c HN 0.976 nan 8.230 nan 0.000 0.527 113 R N 0.232 120.785 120.500 0.087 0.000 2.885 113 R HA 0.810 5.149 4.340 -0.002 0.000 0.260 113 R C -1.374 174.912 176.300 -0.024 0.000 1.107 113 R CA -0.427 55.728 56.100 0.093 0.000 0.978 113 R CB 1.551 31.968 30.300 0.196 0.000 1.227 113 R HN 0.758 nan 8.270 nan 0.000 0.473 114 c N -0.679 117.889 118.600 -0.054 0.000 3.154 114 c HA 0.457 5.026 4.570 -0.002 0.000 0.312 114 c C -0.438 173.523 174.090 -0.216 0.000 1.349 114 c CA -0.870 55.303 56.329 -0.259 0.000 1.518 114 c CB 1.573 44.027 42.510 -0.095 0.000 1.934 114 c HN 0.695 nan 8.230 nan 0.000 0.462 115 H N 1.158 119.982 119.070 -0.409 0.000 2.505 115 H HA 0.224 4.779 4.556 -0.002 0.000 0.351 115 H C 0.122 175.549 175.328 0.165 0.000 1.151 115 H CA 0.355 56.356 56.048 -0.079 0.000 1.339 115 H CB 0.856 30.534 29.762 -0.141 0.000 1.483 115 H HN 0.806 nan 8.280 nan 0.000 0.558 116 E N 0.983 121.275 120.200 0.153 0.000 2.508 116 E HA 0.001 4.350 4.350 -0.002 0.000 0.266 116 E C 0.545 177.366 176.600 0.369 0.000 1.010 116 E CA 1.275 57.802 56.400 0.210 0.000 0.955 116 E CB 0.023 29.781 29.700 0.096 0.000 0.946 116 E HN 0.931 nan 8.360 nan 0.000 0.454 117 G N 2.557 111.455 108.800 0.162 0.000 2.176 117 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.253 117 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.253 117 G C -0.687 174.078 174.900 -0.224 0.000 0.979 117 G CA 0.437 45.518 45.100 -0.030 0.000 0.641 117 G HN 0.482 nan 8.290 nan 0.000 0.530 118 Y N -0.292 120.028 120.300 0.034 0.000 2.615 118 Y HA 0.744 5.293 4.550 -0.002 0.000 0.341 118 Y C 0.271 176.170 175.900 -0.000 0.000 1.089 118 Y CA -0.681 57.420 58.100 0.002 0.000 1.049 118 Y CB 1.986 40.434 38.460 -0.019 0.000 1.296 118 Y HN 0.152 nan 8.280 nan 0.000 0.470 119 S N 1.106 116.909 115.700 0.172 0.000 2.570 119 S HA 0.500 4.969 4.470 -0.002 0.000 0.286 119 S C -1.762 172.879 174.600 0.068 0.000 1.099 119 S CA -0.672 57.582 58.200 0.091 0.000 0.913 119 S CB 1.886 65.119 63.200 0.055 0.000 1.085 119 S HN 0.518 nan 8.310 nan 0.000 0.480 120 L N 3.539 124.788 121.223 0.043 0.000 2.361 120 L HA 0.425 4.764 4.340 -0.002 0.000 0.278 120 L C -0.423 176.461 176.870 0.023 0.000 1.113 120 L CA 0.206 55.062 54.840 0.026 0.000 0.849 120 L CB -0.368 41.705 42.059 0.025 0.000 1.155 120 L HN 0.607 nan 8.230 nan 0.000 0.452 121 L N 4.530 125.764 121.223 0.019 0.000 2.464 121 L HA 0.230 4.569 4.340 -0.002 0.000 0.224 121 L C 1.762 178.639 176.870 0.011 0.000 1.219 121 L CA 0.173 55.022 54.840 0.015 0.000 0.831 121 L CB 0.103 42.170 42.059 0.012 0.000 1.284 121 L HN 0.830 nan 8.230 nan 0.000 0.522 122 A N 0.249 123.074 122.820 0.009 0.000 2.015 122 A HA -0.176 4.143 4.320 -0.002 0.000 0.219 122 A C 1.597 179.184 177.584 0.006 0.000 1.163 122 A CA 1.489 53.530 52.037 0.007 0.000 0.646 122 A CB -0.735 18.268 19.000 0.005 0.000 0.806 122 A HN 0.922 nan 8.150 nan 0.000 0.448 123 D N -1.377 119.026 120.400 0.005 0.000 2.378 123 D HA 0.169 4.808 4.640 -0.002 0.000 0.222 123 D C 1.249 177.552 176.300 0.006 0.000 0.980 123 D CA 0.934 54.937 54.000 0.004 0.000 0.907 123 D CB -0.923 39.878 40.800 0.002 0.000 0.899 123 D HN 0.767 nan 8.370 nan 0.000 0.527 124 G N -0.297 108.508 108.800 0.008 0.000 2.168 124 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.257 124 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.257 124 G C 0.853 175.760 174.900 0.012 0.000 0.997 124 G CA 1.220 46.327 45.100 0.012 0.000 0.708 124 G HN 1.088 nan 8.290 nan 0.000 0.520 125 V N -5.169 114.748 119.914 0.004 0.000 3.309 125 V HA 0.577 4.696 4.120 -0.002 0.000 0.268 125 V C 0.808 176.893 176.094 -0.016 0.000 1.631 125 V CA 0.995 63.294 62.300 -0.002 0.000 1.018 125 V CB 0.529 32.351 31.823 -0.001 0.000 0.841 125 V HN 0.402 nan 8.190 nan 0.000 0.418 126 S N 0.145 115.837 115.700 -0.013 0.000 2.681 126 S HA 0.773 5.242 4.470 -0.002 0.000 0.299 126 S C -0.489 174.099 174.600 -0.020 0.000 1.113 126 S CA -0.235 57.952 58.200 -0.021 0.000 1.013 126 S CB 1.861 65.056 63.200 -0.009 0.000 1.076 126 S HN 0.597 nan 8.310 nan 0.000 0.534 127 c N 1.100 119.684 118.600 -0.027 0.000 2.609 127 c HA 0.833 5.402 4.570 -0.002 0.000 0.313 127 c C 0.306 174.460 174.090 0.106 0.000 1.175 127 c CA -0.745 55.590 56.329 0.009 0.000 1.434 127 c CB 1.327 43.767 42.510 -0.118 0.000 2.005 127 c HN 0.841 nan 8.230 nan 0.000 0.471 128 T N 2.535 117.192 114.554 0.171 0.000 2.893 128 T HA 0.611 4.960 4.350 -0.002 0.000 0.291 128 T C -2.927 171.872 174.700 0.165 0.000 1.028 128 T CA -1.470 60.727 62.100 0.163 0.000 0.995 128 T CB 1.471 70.375 68.868 0.061 0.000 1.051 128 T HN 0.397 nan 8.240 nan 0.000 0.470 129 P HA 0.170 nan 4.420 nan 0.000 0.268 129 P C 0.350 177.535 177.300 -0.192 0.000 1.205 129 P CA 0.018 62.917 63.100 -0.334 0.000 0.771 129 P CB 0.475 31.978 31.700 -0.328 0.000 0.858 130 T N -1.291 113.133 114.554 -0.217 0.000 3.132 130 T HA 0.418 4.767 4.350 -0.002 0.000 0.274 130 T C 0.213 174.842 174.700 -0.118 0.000 1.011 130 T CA -0.263 61.769 62.100 -0.114 0.000 0.899 130 T CB -0.721 68.114 68.868 -0.055 0.000 1.089 130 T HN 0.271 nan 8.240 nan 0.000 0.543 131 V N -2.759 117.053 119.914 -0.170 0.000 3.202 131 V HA 0.614 4.733 4.120 -0.002 0.000 0.306 131 V C 1.022 177.000 176.094 -0.194 0.000 1.283 131 V CA -0.905 61.311 62.300 -0.140 0.000 1.065 131 V CB 1.841 33.601 31.823 -0.105 0.000 1.079 131 V HN 0.133 nan 8.190 nan 0.000 0.448 132 E N 0.116 120.193 120.200 -0.205 0.000 2.107 132 E HA -0.040 4.309 4.350 -0.002 0.000 0.191 132 E C -0.190 176.025 176.600 -0.641 0.000 0.982 132 E CA 1.343 57.498 56.400 -0.408 0.000 0.809 132 E CB 0.055 29.510 29.700 -0.409 0.000 0.756 132 E HN 0.749 nan 8.360 nan 0.000 0.459 133 Y N 1.431 121.685 120.300 -0.075 0.000 2.658 133 Y HA 0.323 4.873 4.550 -0.000 0.000 0.362 133 Y C -2.189 173.655 175.900 -0.093 0.000 1.017 133 Y CA -2.670 55.388 58.100 -0.069 0.000 1.134 133 Y CB 0.807 39.242 38.460 -0.041 0.000 1.144 133 Y HN 0.084 nan 8.280 nan 0.000 0.655 134 P HA 0.095 nan 4.420 nan 0.000 0.272 134 P C 0.278 177.569 177.300 -0.014 0.000 1.223 134 P CA -0.229 62.765 63.100 -0.177 0.000 0.784 134 P CB 1.102 32.427 31.700 -0.624 0.000 0.923 135 C N -0.694 118.618 119.300 0.020 0.000 2.727 135 C HA 0.537 4.996 4.460 -0.002 0.000 0.401 135 C C 1.714 176.733 174.990 0.049 0.000 1.294 135 C CA 0.468 59.496 59.018 0.017 0.000 2.134 135 C CB -1.076 26.621 27.740 -0.072 0.000 2.724 135 C HN 1.004 nan 8.230 nan 0.000 0.677 136 G N 1.094 109.904 108.800 0.016 0.000 2.166 136 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.260 136 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.260 136 G C -0.166 174.762 174.900 0.047 0.000 0.986 136 G CA 0.703 45.813 45.100 0.017 0.000 0.683 136 G HN 0.877 nan 8.290 nan 0.000 0.527 137 K N -0.068 120.372 120.400 0.067 0.000 2.324 137 K HA 0.636 4.955 4.320 -0.002 0.000 0.253 137 K C 0.022 176.661 176.600 0.064 0.000 0.932 137 K CA -0.851 55.477 56.287 0.068 0.000 0.799 137 K CB 1.735 34.283 32.500 0.080 0.000 1.154 137 K HN 0.209 nan 8.250 nan 0.000 0.425 138 I N 4.808 125.409 120.570 0.052 0.000 2.337 138 I HA 0.164 4.333 4.170 -0.002 0.000 0.285 138 I C -1.532 174.621 176.117 0.060 0.000 1.041 138 I CA -2.171 59.159 61.300 0.049 0.000 1.199 138 I CB 1.268 39.286 38.000 0.030 0.000 1.370 138 I HN 0.236 nan 8.210 nan 0.000 0.470 139 P HA -0.252 nan 4.420 nan 0.000 0.217 139 P C 1.621 178.961 177.300 0.066 0.000 1.162 139 P CA 1.671 64.839 63.100 0.113 0.000 0.901 139 P CB 0.008 31.834 31.700 0.210 0.000 0.793 140 I N -4.551 116.049 120.570 0.050 0.000 3.369 140 I HA -0.043 4.126 4.170 -0.002 0.000 0.288 140 I C 1.043 177.175 176.117 0.024 0.000 1.321 140 I CA 1.298 62.617 61.300 0.032 0.000 1.358 140 I CB -0.692 37.321 38.000 0.022 0.000 1.038 140 I HN -0.029 nan 8.210 nan 0.000 0.516 141 L N -0.744 120.494 121.223 0.025 0.000 3.076 141 L HA 0.369 4.708 4.340 -0.002 0.000 0.271 141 L C 0.998 177.878 176.870 0.016 0.000 1.152 141 L CA -0.131 54.720 54.840 0.018 0.000 0.996 141 L CB 0.044 42.113 42.059 0.017 0.000 1.453 141 L HN 0.127 nan 8.230 nan 0.000 0.571 142 E N 0.000 120.212 120.200 0.020 0.000 2.725 142 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 142 E CA 0.000 56.407 56.400 0.012 0.000 0.976 142 E CB 0.000 29.707 29.700 0.012 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440