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 3bau_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PVLLYCSNGG HFLRIDPAGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.824 175.800 0.040 0.000 0.967 1 F CA 0.000 58.025 58.000 0.041 0.000 1.383 1 F CB 0.000 39.018 39.000 0.030 0.000 1.145 2 N N 3.128 121.841 118.700 0.022 0.000 2.430 2 N HA 0.456 5.196 4.740 0.000 0.000 0.265 2 N C -0.532 174.907 175.510 -0.119 0.000 1.100 2 N CA 0.165 53.201 53.050 -0.024 0.000 0.961 2 N CB 1.544 40.045 38.487 0.023 0.000 1.075 2 N HN 0.301 nan 8.380 nan 0.000 0.478 3 L N 3.586 124.707 121.223 -0.169 0.000 2.334 3 L HA 0.550 4.890 4.340 0.000 0.000 0.272 3 L C -1.902 174.906 176.870 -0.103 0.000 1.020 3 L CA -1.888 52.835 54.840 -0.194 0.000 0.812 3 L CB 1.534 43.427 42.059 -0.277 0.000 1.264 3 L HN 0.254 nan 8.230 nan 0.000 0.439 4 P HA 0.279 nan 4.420 nan 0.000 0.274 4 P C -2.618 174.640 177.300 -0.071 0.000 1.237 4 P CA -1.173 61.891 63.100 -0.059 0.000 0.793 4 P CB -0.185 31.493 31.700 -0.037 0.000 0.977 5 P HA 0.414 nan 4.420 nan 0.000 0.278 5 P C 0.086 177.334 177.300 -0.087 0.000 1.266 5 P CA 0.257 63.316 63.100 -0.068 0.000 0.807 5 P CB 0.437 32.107 31.700 -0.049 0.000 1.094 6 G N 0.788 109.527 108.800 -0.101 0.000 2.707 6 G HA2 -0.014 3.946 3.960 0.000 0.000 0.686 6 G HA3 -0.014 3.946 3.960 0.000 0.000 0.686 6 G C -0.821 173.935 174.900 -0.240 0.000 1.315 6 G CA -0.189 44.837 45.100 -0.123 0.000 0.832 6 G HN 1.022 nan 8.290 nan 0.000 0.573 7 N N -2.386 116.164 118.700 -0.251 0.000 3.379 7 N HA 0.716 5.456 4.740 0.000 0.000 0.350 7 N C -0.138 175.152 175.510 -0.366 0.000 1.553 7 N CA -0.789 51.987 53.050 -0.456 0.000 0.712 7 N CB 0.480 38.819 38.487 -0.247 0.000 1.880 7 N HN 0.539 nan 8.380 nan 0.000 0.648 8 Y N -1.049 119.275 120.300 0.041 0.000 2.696 8 Y HA 0.486 5.037 4.550 0.000 0.000 0.260 8 Y C 1.096 177.018 175.900 0.037 0.000 1.165 8 Y CA -0.747 57.381 58.100 0.046 0.000 1.189 8 Y CB 0.034 38.530 38.460 0.061 0.000 1.180 8 Y HN 0.420 nan 8.280 nan 0.000 0.538 9 K N 0.979 121.444 120.400 0.108 0.000 2.147 9 K HA -0.079 4.242 4.320 0.000 0.000 0.205 9 K C 0.326 176.969 176.600 0.071 0.000 1.049 9 K CA 1.293 57.625 56.287 0.076 0.000 0.936 9 K CB 0.150 32.670 32.500 0.034 0.000 0.722 9 K HN 0.273 nan 8.250 nan 0.000 0.446 10 K N 0.089 120.532 120.400 0.072 0.000 2.400 10 K HA 0.328 4.649 4.320 0.000 0.000 0.246 10 K C -2.716 173.924 176.600 0.065 0.000 0.995 10 K CA -2.198 54.121 56.287 0.055 0.000 0.840 10 K CB 1.711 34.232 32.500 0.034 0.000 1.293 10 K HN -0.181 nan 8.250 nan 0.000 0.445 11 P HA 0.089 nan 4.420 nan 0.000 0.272 11 P C -0.669 176.655 177.300 0.040 0.000 1.230 11 P CA -0.354 62.765 63.100 0.033 0.000 0.788 11 P CB 0.841 32.544 31.700 0.005 0.000 0.949 12 V N -1.393 118.548 119.914 0.045 0.000 3.181 12 V HA 0.588 4.708 4.120 0.000 0.000 0.308 12 V C -0.798 175.336 176.094 0.067 0.000 1.214 12 V CA -1.206 61.133 62.300 0.064 0.000 1.053 12 V CB 1.766 33.649 31.823 0.099 0.000 1.069 12 V HN 0.266 nan 8.190 nan 0.000 0.441 13 L N 1.633 122.926 121.223 0.116 0.000 2.317 13 L HA 0.571 4.911 4.340 0.000 0.000 0.281 13 L C -0.698 176.345 176.870 0.288 0.000 1.024 13 L CA -0.571 54.383 54.840 0.190 0.000 0.810 13 L CB 1.747 43.937 42.059 0.217 0.000 1.240 13 L HN 0.506 nan 8.230 nan 0.000 0.427 14 L N 3.753 125.143 121.223 0.279 0.000 2.270 14 L HA 0.289 4.629 4.340 0.000 0.000 0.286 14 L C -0.811 176.359 176.870 0.499 0.000 1.059 14 L CA -0.444 54.574 54.840 0.296 0.000 0.839 14 L CB 0.568 42.614 42.059 -0.022 0.000 1.221 14 L HN 0.473 nan 8.230 nan 0.000 0.431 15 Y N 4.032 124.542 120.300 0.350 0.000 2.350 15 Y HA 0.208 4.759 4.550 0.000 0.000 0.340 15 Y C 0.022 175.965 175.900 0.072 0.000 1.006 15 Y CA -0.460 57.696 58.100 0.093 0.000 1.166 15 Y CB 1.130 39.586 38.460 -0.007 0.000 1.168 15 Y HN 0.562 nan 8.280 nan 0.000 0.502 16 C N 6.974 125.914 119.300 -0.599 0.000 2.303 16 C HA 0.244 4.704 4.460 0.000 0.000 0.341 16 C C 1.581 175.965 174.990 -1.011 0.000 1.244 16 C CA 0.276 58.746 59.018 -0.913 0.000 1.765 16 C CB -1.301 25.979 27.740 -0.767 0.000 2.379 16 C HN 1.056 nan 8.230 nan 0.000 0.530 17 S N 4.240 119.510 115.700 -0.717 0.000 2.474 17 S HA -0.165 4.306 4.470 0.000 0.000 0.235 17 S C 1.628 175.991 174.600 -0.395 0.000 0.997 17 S CA 1.538 59.467 58.200 -0.452 0.000 0.949 17 S CB -0.452 62.633 63.200 -0.193 0.000 0.766 17 S HN 0.889 nan 8.310 nan 0.000 0.517 18 N N 2.671 121.107 118.700 -0.440 0.000 2.039 18 N HA -0.018 4.722 4.740 0.000 0.000 0.193 18 N C 1.532 176.909 175.510 -0.223 0.000 1.044 18 N CA 2.022 54.892 53.050 -0.301 0.000 0.847 18 N CB -0.901 37.407 38.487 -0.299 0.000 1.030 18 N HN 0.508 nan 8.380 nan 0.000 0.422 19 G N -2.956 105.712 108.800 -0.220 0.000 3.228 19 G HA2 0.373 4.333 3.960 0.000 0.000 0.245 19 G HA3 0.373 4.333 3.960 0.000 0.000 0.245 19 G C 0.578 175.199 174.900 -0.465 0.000 1.051 19 G CA 0.219 45.215 45.100 -0.174 0.000 0.809 19 G HN 0.649 nan 8.290 nan 0.000 0.531 20 G N 0.111 108.558 108.800 -0.589 0.000 2.147 20 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 20 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 20 G C -0.037 174.391 174.900 -0.788 0.000 1.005 20 G CA 0.216 44.894 45.100 -0.703 0.000 0.713 20 G HN 0.727 nan 8.290 nan 0.000 0.515 21 H N -1.129 117.614 119.070 -0.546 0.000 2.472 21 H HA 0.652 5.208 4.556 0.000 0.000 0.335 21 H C -0.001 175.083 175.328 -0.406 0.000 1.136 21 H CA -0.499 55.341 56.048 -0.347 0.000 1.264 21 H CB 0.727 30.398 29.762 -0.151 0.000 1.486 21 H HN 0.134 nan 8.280 nan 0.000 0.517 22 F N 1.576 121.651 119.950 0.209 0.000 2.404 22 F HA 0.147 4.675 4.527 0.000 0.000 0.345 22 F C 0.148 176.045 175.800 0.162 0.000 1.110 22 F CA -0.928 57.195 58.000 0.205 0.000 1.130 22 F CB 0.607 39.714 39.000 0.178 0.000 1.129 22 F HN 0.306 nan 8.300 nan 0.000 0.500 23 L N 4.679 126.080 121.223 0.297 0.000 2.499 23 L HA 0.202 4.542 4.340 0.000 0.000 0.273 23 L C -0.007 176.937 176.870 0.123 0.000 1.195 23 L CA 0.445 55.377 54.840 0.153 0.000 0.882 23 L CB 0.084 42.150 42.059 0.012 0.000 1.133 23 L HN 0.721 nan 8.230 nan 0.000 0.483 24 R N 5.285 125.836 120.500 0.085 0.000 2.621 24 R HA 0.673 5.013 4.340 0.000 0.000 0.292 24 R C -1.571 174.747 176.300 0.030 0.000 0.969 24 R CA -0.635 55.513 56.100 0.080 0.000 0.887 24 R CB 1.099 31.462 30.300 0.105 0.000 1.180 24 R HN 0.743 nan 8.270 nan 0.000 0.450 25 I N 4.587 125.172 120.570 0.025 0.000 2.439 25 I HA 0.219 4.389 4.170 0.000 0.000 0.283 25 I C -0.581 175.499 176.117 -0.062 0.000 1.023 25 I CA -0.955 60.335 61.300 -0.017 0.000 1.100 25 I CB 1.632 39.615 38.000 -0.029 0.000 1.238 25 I HN 0.711 nan 8.210 nan 0.000 0.445 26 D N 6.691 127.009 120.400 -0.136 0.000 2.423 26 D HA 0.318 4.959 4.640 0.000 0.000 0.255 26 D C -2.108 174.025 176.300 -0.277 0.000 1.174 26 D CA -2.184 51.602 54.000 -0.356 0.000 1.008 26 D CB 0.609 41.234 40.800 -0.293 0.000 1.101 26 D HN 0.094 nan 8.370 nan 0.000 0.516 27 P HA -0.105 nan 4.420 nan 0.000 0.217 27 P C 0.956 178.211 177.300 -0.074 0.000 1.148 27 P CA 2.387 65.398 63.100 -0.150 0.000 0.828 27 P CB -0.037 31.592 31.700 -0.119 0.000 0.783 28 A N -1.455 121.320 122.820 -0.074 0.000 2.206 28 A HA 0.368 4.688 4.320 0.000 0.000 0.211 28 A C 1.733 179.316 177.584 -0.001 0.000 1.158 28 A CA 1.057 53.076 52.037 -0.030 0.000 0.761 28 A CB -1.143 17.839 19.000 -0.029 0.000 0.801 28 A HN 0.267 nan 8.150 nan 0.000 0.473 29 G N -1.868 106.928 108.800 -0.006 0.000 2.159 29 G HA2 -0.196 3.764 3.960 0.000 0.000 0.227 29 G HA3 -0.196 3.764 3.960 0.000 0.000 0.227 29 G C 0.340 175.271 174.900 0.052 0.000 0.986 29 G CA 0.268 45.395 45.100 0.044 0.000 0.651 29 G HN 0.557 nan 8.290 nan 0.000 0.523 30 T N 0.968 115.528 114.554 0.009 0.000 2.884 30 T HA 0.499 4.850 4.350 0.000 0.000 0.298 30 T C 0.408 175.110 174.700 0.004 0.000 0.998 30 T CA 0.070 62.178 62.100 0.012 0.000 1.124 30 T CB 2.202 71.063 68.868 -0.011 0.000 0.931 30 T HN 0.440 nan 8.240 nan 0.000 0.531 31 V N 5.085 125.010 119.914 0.017 0.000 2.513 31 V HA 0.640 4.761 4.120 0.000 0.000 0.299 31 V C -0.154 175.937 176.094 -0.005 0.000 1.035 31 V CA -0.626 61.677 62.300 0.004 0.000 0.889 31 V CB 1.718 33.544 31.823 0.005 0.000 0.988 31 V HN 1.106 nan 8.190 nan 0.000 0.440 32 D N 2.893 123.289 120.400 -0.006 0.000 3.182 32 D HA 0.469 5.110 4.640 0.000 0.000 0.352 32 D C -0.419 175.879 176.300 -0.004 0.000 1.421 32 D CA -0.147 53.840 54.000 -0.022 0.000 0.912 32 D CB 1.493 42.274 40.800 -0.032 0.000 1.461 32 D HN 0.742 nan 8.370 nan 0.000 0.548 33 G N -1.415 107.359 108.800 -0.045 0.000 2.524 33 G HA2 0.555 4.515 3.960 0.000 0.000 0.310 33 G HA3 0.555 4.515 3.960 0.000 0.000 0.310 33 G C -1.313 173.642 174.900 0.092 0.000 1.279 33 G CA -0.409 44.704 45.100 0.023 0.000 0.974 33 G HN 0.538 nan 8.290 nan 0.000 0.484 34 T N -0.443 114.270 114.554 0.264 0.000 2.909 34 T HA 0.437 4.787 4.350 0.000 0.000 0.299 34 T C 0.740 175.691 174.700 0.419 0.000 1.073 34 T CA -0.666 61.624 62.100 0.316 0.000 0.999 34 T CB 1.700 70.702 68.868 0.224 0.000 1.098 34 T HN 0.402 nan 8.240 nan 0.000 0.477 35 R N 1.179 121.876 120.500 0.327 0.000 2.300 35 R HA 0.150 4.491 4.340 0.000 0.000 0.199 35 R C -0.040 176.469 176.300 0.350 0.000 0.920 35 R CA -0.150 56.121 56.100 0.285 0.000 1.046 35 R CB 0.215 30.562 30.300 0.078 0.000 0.984 35 R HN 0.501 nan 8.270 nan 0.000 0.493 36 D N 1.418 121.968 120.400 0.250 0.000 2.359 36 D HA -0.015 4.626 4.640 0.000 0.000 0.250 36 D C 0.662 176.986 176.300 0.041 0.000 1.264 36 D CA 0.160 54.241 54.000 0.134 0.000 0.911 36 D CB 0.563 41.417 40.800 0.091 0.000 1.056 36 D HN -0.041 nan 8.370 nan 0.000 0.499 37 R N 1.970 122.441 120.500 -0.048 0.000 2.328 37 R HA -0.083 4.257 4.340 0.000 0.000 0.207 37 R C 1.453 177.622 176.300 -0.218 0.000 1.056 37 R CA 0.838 56.740 56.100 -0.329 0.000 1.016 37 R CB 0.206 30.336 30.300 -0.283 0.000 0.872 37 R HN 0.414 nan 8.270 nan 0.000 0.471 38 S N -0.850 114.787 115.700 -0.105 0.000 2.548 38 S HA -0.016 4.454 4.470 0.000 0.000 0.215 38 S C 0.494 175.047 174.600 -0.078 0.000 0.976 38 S CA -0.433 57.717 58.200 -0.084 0.000 0.908 38 S CB 0.132 63.304 63.200 -0.047 0.000 0.781 38 S HN 0.144 nan 8.310 nan 0.000 0.519 39 D N 1.765 122.127 120.400 -0.063 0.000 2.488 39 D HA -0.015 4.625 4.640 0.000 0.000 0.238 39 D C 0.359 176.595 176.300 -0.106 0.000 1.138 39 D CA 0.336 54.313 54.000 -0.038 0.000 0.873 39 D CB 0.711 41.529 40.800 0.031 0.000 1.183 39 D HN 0.226 nan 8.370 nan 0.000 0.458 40 Q N 2.091 121.773 119.800 -0.196 0.000 2.320 40 Q HA -0.024 4.316 4.340 0.000 0.000 0.201 40 Q C 0.060 175.757 176.000 -0.505 0.000 0.910 40 Q CA 0.422 56.015 55.803 -0.349 0.000 0.946 40 Q CB 0.076 28.573 28.738 -0.402 0.000 1.062 40 Q HN 0.542 nan 8.270 nan 0.000 0.503 41 H N -0.762 118.295 119.070 -0.021 0.000 2.567 41 H HA 0.204 4.760 4.556 0.000 0.000 0.267 41 H C 1.346 176.667 175.328 -0.012 0.000 1.148 41 H CA -0.057 55.980 56.048 -0.019 0.000 1.031 41 H CB 0.371 30.127 29.762 -0.010 0.000 1.691 41 H HN 0.164 nan 8.280 nan 0.000 0.588 42 I N -2.613 117.982 120.570 0.043 0.000 4.139 42 I HA 0.238 4.408 4.170 0.000 0.000 0.335 42 I C -0.312 175.809 176.117 0.007 0.000 1.327 42 I CA -0.323 61.005 61.300 0.047 0.000 1.112 42 I CB 0.404 38.430 38.000 0.042 0.000 1.058 42 I HN -0.116 nan 8.210 nan 0.000 0.396 43 Q N 3.035 122.816 119.800 -0.030 0.000 2.293 43 Q HA 0.582 4.922 4.340 0.000 0.000 0.263 43 Q C -0.927 175.053 176.000 -0.032 0.000 1.002 43 Q CA 0.664 56.445 55.803 -0.037 0.000 0.910 43 Q CB 1.358 30.062 28.738 -0.056 0.000 1.185 43 Q HN 0.443 nan 8.270 nan 0.000 0.401 44 L N 1.904 123.112 121.223 -0.025 0.000 2.354 44 L HA 0.543 4.883 4.340 0.000 0.000 0.269 44 L C -0.426 176.424 176.870 -0.032 0.000 1.005 44 L CA -1.255 53.556 54.840 -0.048 0.000 0.819 44 L CB 1.951 43.970 42.059 -0.067 0.000 1.311 44 L HN 0.412 nan 8.230 nan 0.000 0.423 45 Q N 2.361 122.131 119.800 -0.050 0.000 2.341 45 Q HA 0.558 4.898 4.340 0.000 0.000 0.268 45 Q C -1.479 174.507 176.000 -0.023 0.000 1.013 45 Q CA -0.335 55.457 55.803 -0.018 0.000 0.798 45 Q CB 1.605 30.328 28.738 -0.025 0.000 1.253 45 Q HN 0.437 nan 8.270 nan 0.000 0.457 46 L N 2.263 123.480 121.223 -0.009 0.000 2.399 46 L HA 0.748 5.088 4.340 0.000 0.000 0.265 46 L C -0.268 176.475 176.870 -0.210 0.000 1.089 46 L CA 0.165 54.935 54.840 -0.117 0.000 0.802 46 L CB 1.777 43.739 42.059 -0.161 0.000 1.180 46 L HN 0.887 nan 8.230 nan 0.000 0.454 47 S N 0.436 115.967 115.700 -0.282 0.000 2.537 47 S HA 0.912 5.382 4.470 0.000 0.000 0.270 47 S C -0.935 173.526 174.600 -0.232 0.000 1.142 47 S CA -0.742 57.342 58.200 -0.193 0.000 0.870 47 S CB 1.523 64.766 63.200 0.072 0.000 1.112 47 S HN 0.786 nan 8.310 nan 0.000 0.466 48 A N 0.819 123.566 122.820 -0.122 0.000 2.303 48 A HA 0.809 5.129 4.320 0.000 0.000 0.317 48 A C 0.556 178.178 177.584 0.064 0.000 1.149 48 A CA -0.369 51.653 52.037 -0.025 0.000 0.822 48 A CB 1.134 20.228 19.000 0.157 0.000 1.131 48 A HN 0.973 nan 8.150 nan 0.000 0.493 49 E N 0.884 121.091 120.200 0.012 0.000 2.430 49 E HA 0.288 4.638 4.350 0.000 0.000 0.253 49 E C 0.516 177.145 176.600 0.048 0.000 0.903 49 E CA 0.795 57.217 56.400 0.037 0.000 1.082 49 E CB 0.083 29.736 29.700 -0.079 0.000 1.751 49 E HN 0.578 nan 8.360 nan 0.000 0.530 50 S N -0.174 115.544 115.700 0.030 0.000 2.707 50 S HA 0.398 4.868 4.470 0.000 0.000 0.276 50 S C -0.565 174.099 174.600 0.106 0.000 1.179 50 S CA -0.678 57.560 58.200 0.064 0.000 0.992 50 S CB 1.372 64.601 63.200 0.049 0.000 1.030 50 S HN 0.242 nan 8.310 nan 0.000 0.554 51 V N 1.767 121.772 119.914 0.151 0.000 2.617 51 V HA 0.319 4.439 4.120 0.000 0.000 0.304 51 V C 1.490 177.723 176.094 0.231 0.000 1.040 51 V CA 1.355 63.778 62.300 0.205 0.000 1.149 51 V CB -0.310 31.680 31.823 0.279 0.000 0.914 51 V HN 1.261 nan 8.190 nan 0.000 0.487 52 G N 3.631 112.503 108.800 0.120 0.000 2.184 52 G HA2 -0.221 3.739 3.960 0.000 0.000 0.264 52 G HA3 -0.221 3.739 3.960 0.000 0.000 0.264 52 G C -0.002 174.943 174.900 0.075 0.000 0.975 52 G CA 0.296 45.413 45.100 0.028 0.000 0.642 52 G HN 0.716 nan 8.290 nan 0.000 0.536 53 E N -0.262 119.979 120.200 0.069 0.000 2.183 53 E HA 0.614 4.964 4.350 0.000 0.000 0.271 53 E C 0.097 176.658 176.600 -0.066 0.000 0.919 53 E CA -0.448 55.948 56.400 -0.006 0.000 0.781 53 E CB 2.706 32.368 29.700 -0.063 0.000 1.140 53 E HN 0.785 nan 8.360 nan 0.000 0.402 54 V N -0.272 119.592 119.914 -0.083 0.000 3.130 54 V HA 0.566 4.686 4.120 0.000 0.000 0.310 54 V C -1.471 174.509 176.094 -0.191 0.000 1.158 54 V CA -0.926 61.288 62.300 -0.144 0.000 1.029 54 V CB 1.183 32.973 31.823 -0.055 0.000 1.057 54 V HN 0.545 nan 8.190 nan 0.000 0.436 55 Y N 1.458 121.774 120.300 0.027 0.000 2.409 55 Y HA 0.767 5.317 4.550 0.000 0.000 0.339 55 Y C 0.107 176.049 175.900 0.071 0.000 1.033 55 Y CA -1.008 57.166 58.100 0.123 0.000 1.094 55 Y CB 2.002 40.557 38.460 0.158 0.000 1.210 55 Y HN 0.570 nan 8.280 nan 0.000 0.456 56 I N 3.561 124.279 120.570 0.248 0.000 2.390 56 I HA 0.317 4.487 4.170 0.000 0.000 0.283 56 I C -0.583 175.528 176.117 -0.009 0.000 1.016 56 I CA -0.655 60.646 61.300 0.002 0.000 1.151 56 I CB 1.202 39.083 38.000 -0.198 0.000 1.293 56 I HN 0.423 nan 8.210 nan 0.000 0.458 57 K N 4.529 124.858 120.400 -0.119 0.000 2.221 57 K HA 0.422 4.742 4.320 0.000 0.000 0.258 57 K C -0.194 176.261 176.600 -0.241 0.000 0.944 57 K CA -0.453 55.620 56.287 -0.357 0.000 0.823 57 K CB 1.757 33.948 32.500 -0.514 0.000 1.113 57 K HN 0.522 nan 8.250 nan 0.000 0.431 58 S N 2.338 117.895 115.700 -0.238 0.000 2.481 58 S HA 0.003 4.474 4.470 0.000 0.000 0.276 58 S C 1.216 175.740 174.600 -0.126 0.000 1.247 58 S CA -0.079 58.044 58.200 -0.127 0.000 1.053 58 S CB 0.702 63.857 63.200 -0.075 0.000 0.925 58 S HN 0.755 nan 8.310 nan 0.000 0.491 59 T N 2.100 116.601 114.554 -0.087 0.000 2.951 59 T HA -0.055 4.295 4.350 0.000 0.000 0.268 59 T C 1.436 176.102 174.700 -0.056 0.000 1.073 59 T CA 1.158 63.212 62.100 -0.076 0.000 1.134 59 T CB -0.352 68.481 68.868 -0.059 0.000 0.884 59 T HN 0.636 nan 8.240 nan 0.000 0.479 60 E N 1.946 122.125 120.200 -0.035 0.000 2.072 60 E HA -0.070 4.280 4.350 0.000 0.000 0.190 60 E C 2.272 178.886 176.600 0.023 0.000 0.982 60 E CA 1.846 58.237 56.400 -0.015 0.000 0.803 60 E CB -0.444 29.240 29.700 -0.026 0.000 0.755 60 E HN 0.767 nan 8.360 nan 0.000 0.453 61 T N -4.704 109.868 114.554 0.030 0.000 3.001 61 T HA 0.339 4.689 4.350 0.000 0.000 0.251 61 T C 1.542 176.222 174.700 -0.035 0.000 1.040 61 T CA 0.597 62.707 62.100 0.016 0.000 0.985 61 T CB 0.488 69.373 68.868 0.028 0.000 1.011 61 T HN 0.289 nan 8.240 nan 0.000 0.509 62 G N 1.310 110.055 108.800 -0.091 0.000 2.179 62 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 62 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 62 G C -0.028 174.733 174.900 -0.232 0.000 0.977 62 G CA 0.270 45.279 45.100 -0.152 0.000 0.641 62 G HN 0.704 nan 8.290 nan 0.000 0.533 63 Q N -0.803 118.900 119.800 -0.162 0.000 2.417 63 Q HA 0.569 4.909 4.340 0.000 0.000 0.241 63 Q C -0.556 175.280 176.000 -0.272 0.000 1.008 63 Q CA -0.124 55.611 55.803 -0.113 0.000 0.901 63 Q CB 0.631 29.351 28.738 -0.029 0.000 1.259 63 Q HN 0.422 nan 8.270 nan 0.000 0.489 64 Y N 0.284 120.560 120.300 -0.040 0.000 2.409 64 Y HA 0.296 4.846 4.550 0.000 0.000 0.339 64 Y C -0.226 175.636 175.900 -0.063 0.000 1.033 64 Y CA -0.999 57.082 58.100 -0.031 0.000 1.094 64 Y CB 1.061 39.514 38.460 -0.012 0.000 1.210 64 Y HN 0.488 nan 8.280 nan 0.000 0.456 65 L N 3.117 124.398 121.223 0.096 0.000 2.453 65 L HA 0.577 4.917 4.340 0.000 0.000 0.272 65 L C -0.266 176.686 176.870 0.137 0.000 1.182 65 L CA 0.375 55.226 54.840 0.019 0.000 0.858 65 L CB -0.119 41.880 42.059 -0.100 0.000 1.120 65 L HN 0.733 nan 8.230 nan 0.000 0.474 66 A N 6.324 129.094 122.820 -0.083 0.000 2.556 66 A HA 0.733 5.053 4.320 0.000 0.000 0.294 66 A C -1.156 176.439 177.584 0.019 0.000 1.091 66 A CA -0.688 51.263 52.037 -0.143 0.000 0.704 66 A CB 1.442 19.959 19.000 -0.807 0.000 1.300 66 A HN 0.771 nan 8.150 nan 0.000 0.406 67 M N 2.386 122.123 119.600 0.229 0.000 2.259 67 M HA 0.430 4.910 4.480 0.000 0.000 0.304 67 M C -1.144 175.407 176.300 0.418 0.000 1.019 67 M CA -0.599 54.914 55.300 0.356 0.000 0.922 67 M CB 1.319 34.175 32.600 0.428 0.000 1.600 67 M HN 0.954 nan 8.290 nan 0.000 0.433 68 D N 2.220 122.881 120.400 0.436 0.000 2.433 68 D HA 0.183 4.824 4.640 0.000 0.000 0.255 68 D C 0.985 177.441 176.300 0.259 0.000 1.226 68 D CA -0.049 54.160 54.000 0.348 0.000 1.015 68 D CB 0.358 41.258 40.800 0.168 0.000 1.091 68 D HN 0.690 nan 8.370 nan 0.000 0.527 69 T N -3.991 110.701 114.554 0.230 0.000 3.098 69 T HA -0.086 4.264 4.350 0.000 0.000 0.266 69 T C 0.677 175.495 174.700 0.197 0.000 1.145 69 T CA 0.649 62.881 62.100 0.220 0.000 1.092 69 T CB -0.248 68.749 68.868 0.215 0.000 0.908 69 T HN 0.349 nan 8.240 nan 0.000 0.526 70 D N 0.932 121.378 120.400 0.077 0.000 2.349 70 D HA 0.234 4.874 4.640 0.000 0.000 0.214 70 D C 1.584 177.671 176.300 -0.355 0.000 1.063 70 D CA 0.672 54.648 54.000 -0.040 0.000 0.847 70 D CB 0.256 41.029 40.800 -0.045 0.000 0.933 70 D HN 0.609 nan 8.370 nan 0.000 0.513 71 G N 0.971 109.533 108.800 -0.397 0.000 2.143 71 G HA2 -0.222 3.738 3.960 0.000 0.000 0.249 71 G HA3 -0.222 3.738 3.960 0.000 0.000 0.249 71 G C 0.129 174.858 174.900 -0.284 0.000 0.981 71 G CA -0.284 44.383 45.100 -0.722 0.000 0.665 71 G HN 0.204 nan 8.290 nan 0.000 0.528 72 L N 0.718 121.888 121.223 -0.089 0.000 2.307 72 L HA 0.563 4.904 4.340 0.000 0.000 0.282 72 L C 1.154 178.116 176.870 0.154 0.000 1.051 72 L CA -0.597 54.245 54.840 0.003 0.000 0.804 72 L CB 1.239 43.295 42.059 -0.004 0.000 1.197 72 L HN 0.096 nan 8.230 nan 0.000 0.431 73 L N 4.476 125.776 121.223 0.128 0.000 2.417 73 L HA 0.316 4.656 4.340 0.000 0.000 0.268 73 L C -0.545 176.476 176.870 0.251 0.000 1.158 73 L CA -0.316 54.622 54.840 0.164 0.000 0.819 73 L CB 0.584 42.679 42.059 0.061 0.000 1.112 73 L HN 0.563 nan 8.230 nan 0.000 0.458 74 Y N -0.120 120.218 120.300 0.063 0.000 2.656 74 Y HA 0.695 5.245 4.550 0.000 0.000 0.334 74 Y C -0.319 175.619 175.900 0.063 0.000 1.179 74 Y CA -1.515 56.613 58.100 0.047 0.000 1.050 74 Y CB 1.020 39.507 38.460 0.044 0.000 1.308 74 Y HN 0.476 nan 8.280 nan 0.000 0.456 75 G N 1.090 109.953 108.800 0.106 0.000 2.325 75 G HA2 0.444 4.405 3.960 0.000 0.000 0.298 75 G HA3 0.444 4.405 3.960 0.000 0.000 0.298 75 G C -0.990 173.963 174.900 0.089 0.000 1.134 75 G CA -0.440 44.665 45.100 0.008 0.000 0.876 75 G HN 0.734 nan 8.290 nan 0.000 0.452 76 S N 1.183 116.873 115.700 -0.015 0.000 2.525 76 S HA 0.239 4.709 4.470 0.000 0.000 0.290 76 S C 1.139 175.838 174.600 0.165 0.000 1.152 76 S CA -0.687 57.587 58.200 0.123 0.000 1.072 76 S CB 1.427 64.641 63.200 0.024 0.000 1.027 76 S HN 0.533 nan 8.310 nan 0.000 0.500 77 Q N 1.630 121.527 119.800 0.162 0.000 2.297 77 Q HA 0.042 4.382 4.340 0.000 0.000 0.204 77 Q C 0.794 176.885 176.000 0.153 0.000 0.962 77 Q CA 0.832 56.715 55.803 0.133 0.000 0.879 77 Q CB -0.243 28.552 28.738 0.096 0.000 0.947 77 Q HN 0.876 nan 8.270 nan 0.000 0.462 78 T N -1.705 112.921 114.554 0.120 0.000 2.906 78 T HA 0.507 4.857 4.350 0.000 0.000 0.295 78 T C -2.912 171.667 174.700 -0.201 0.000 1.061 78 T CA -2.188 59.913 62.100 0.002 0.000 1.000 78 T CB 2.928 71.781 68.868 -0.025 0.000 1.103 78 T HN -0.187 nan 8.240 nan 0.000 0.486 79 P HA 0.317 nan 4.420 nan 0.000 0.283 79 P C -1.220 175.852 177.300 -0.381 0.000 1.412 79 P CA -0.290 62.243 63.100 -0.944 0.000 0.912 79 P CB 0.195 30.757 31.700 -1.896 0.000 1.132 80 N N 1.580 120.207 118.700 -0.122 0.000 3.201 80 N HA 0.149 4.889 4.740 0.000 0.000 0.344 80 N C 1.095 176.620 175.510 0.026 0.000 1.465 80 N CA -0.877 52.157 53.050 -0.026 0.000 0.731 80 N CB 0.192 38.668 38.487 -0.018 0.000 1.677 80 N HN 0.197 nan 8.380 nan 0.000 0.631 81 E N -0.756 119.438 120.200 -0.009 0.000 2.209 81 E HA -0.209 4.141 4.350 0.000 0.000 0.196 81 E C 0.450 176.992 176.600 -0.098 0.000 0.993 81 E CA 1.323 57.689 56.400 -0.057 0.000 0.819 81 E CB -0.406 29.256 29.700 -0.063 0.000 0.745 81 E HN 0.657 nan 8.360 nan 0.000 0.477 82 E N -0.201 119.975 120.200 -0.040 0.000 2.511 82 E HA -0.012 4.338 4.350 0.000 0.000 0.196 82 E C 0.974 177.486 176.600 -0.147 0.000 1.066 82 E CA 0.427 56.807 56.400 -0.033 0.000 0.871 82 E CB 0.209 29.986 29.700 0.128 0.000 0.863 82 E HN 0.404 nan 8.360 nan 0.000 0.520 83 C N 0.462 119.686 119.300 -0.128 0.000 3.038 83 C HA 0.285 4.745 4.460 0.000 0.000 0.279 83 C C 0.932 175.800 174.990 -0.204 0.000 1.276 83 C CA -0.573 58.419 59.018 -0.042 0.000 1.697 83 C CB -0.401 27.445 27.740 0.177 0.000 2.032 83 C HN 0.238 nan 8.230 nan 0.000 0.636 84 L N 1.438 122.392 121.223 -0.448 0.000 2.305 84 L HA 0.450 4.790 4.340 0.000 0.000 0.281 84 L C -0.730 175.722 176.870 -0.696 0.000 1.085 84 L CA 0.255 54.767 54.840 -0.548 0.000 0.813 84 L CB 0.603 42.390 42.059 -0.454 0.000 1.157 84 L HN 0.159 nan 8.230 nan 0.000 0.436 85 F N 2.943 122.826 119.950 -0.113 0.000 2.546 85 F HA 0.459 4.986 4.527 0.000 0.000 0.320 85 F C -0.149 175.662 175.800 0.019 0.000 1.076 85 F CA -0.721 57.282 58.000 0.005 0.000 0.928 85 F CB 1.702 40.767 39.000 0.110 0.000 1.189 85 F HN 0.146 nan 8.300 nan 0.000 0.465 86 L N 2.425 123.763 121.223 0.191 0.000 2.268 86 L HA 0.309 4.649 4.340 0.000 0.000 0.289 86 L C 0.019 176.941 176.870 0.087 0.000 1.064 86 L CA -0.219 54.684 54.840 0.106 0.000 0.824 86 L CB 0.731 42.827 42.059 0.060 0.000 1.202 86 L HN 0.636 nan 8.230 nan 0.000 0.433 87 E N 5.242 125.468 120.200 0.045 0.000 2.167 87 E HA 0.323 4.674 4.350 0.000 0.000 0.284 87 E C -0.815 175.702 176.600 -0.138 0.000 1.016 87 E CA -0.680 55.634 56.400 -0.144 0.000 0.817 87 E CB 0.740 30.455 29.700 0.024 0.000 1.080 87 E HN 0.439 nan 8.360 nan 0.000 0.397 88 R N 3.197 123.595 120.500 -0.171 0.000 2.795 88 R HA 0.364 4.704 4.340 0.000 0.000 0.275 88 R C -0.794 175.482 176.300 -0.039 0.000 0.981 88 R CA -1.156 54.900 56.100 -0.073 0.000 0.917 88 R CB 1.095 31.417 30.300 0.036 0.000 1.202 88 R HN 0.537 nan 8.270 nan 0.000 0.469 89 L N 1.335 122.551 121.223 -0.012 0.000 2.397 89 L HA 0.288 4.629 4.340 0.000 0.000 0.271 89 L C -0.257 176.673 176.870 0.099 0.000 1.148 89 L CA 0.433 55.291 54.840 0.029 0.000 0.825 89 L CB 0.528 42.593 42.059 0.010 0.000 1.117 89 L HN 0.570 nan 8.230 nan 0.000 0.456 90 E N 2.461 122.751 120.200 0.149 0.000 2.314 90 E HA 0.321 4.672 4.350 0.000 0.000 0.272 90 E C -0.734 176.004 176.600 0.231 0.000 0.884 90 E CA -0.309 56.210 56.400 0.197 0.000 0.753 90 E CB 1.191 31.026 29.700 0.225 0.000 1.213 90 E HN 0.596 nan 8.360 nan 0.000 0.432 91 E N 2.614 122.925 120.200 0.184 0.000 2.539 91 E HA -0.336 4.014 4.350 0.000 0.000 0.253 91 E C -0.682 176.009 176.600 0.151 0.000 1.145 91 E CA 0.819 57.324 56.400 0.176 0.000 0.738 91 E CB -1.587 28.263 29.700 0.250 0.000 1.308 91 E HN 0.795 nan 8.360 nan 0.000 0.409 92 N N -2.136 116.634 118.700 0.117 0.000 2.714 92 N HA -0.283 4.458 4.740 0.000 0.000 0.250 92 N C 0.296 175.877 175.510 0.119 0.000 1.117 92 N CA 1.578 54.679 53.050 0.085 0.000 0.719 92 N CB -0.823 37.697 38.487 0.055 0.000 1.081 92 N HN 0.664 nan 8.380 nan 0.000 0.557 93 H N -2.918 116.131 119.070 -0.036 0.000 2.040 93 H HA 0.221 4.777 4.556 0.000 0.000 0.152 93 H C -0.472 174.748 175.328 -0.181 0.000 0.955 93 H CA 0.131 56.075 56.048 -0.173 0.000 0.849 93 H CB 0.219 29.766 29.762 -0.358 0.000 0.800 93 H HN 0.139 nan 8.280 nan 0.000 0.375 94 Y N 1.198 121.514 120.300 0.028 0.000 2.334 94 Y HA 0.381 4.931 4.550 0.000 0.000 0.325 94 Y C 0.211 176.116 175.900 0.008 0.000 1.308 94 Y CA -0.521 57.571 58.100 -0.013 0.000 1.389 94 Y CB 0.480 38.985 38.460 0.075 0.000 1.328 94 Y HN 0.210 nan 8.280 nan 0.000 0.532 95 N N 0.018 118.864 118.700 0.243 0.000 2.430 95 N HA 0.421 5.162 4.740 0.000 0.000 0.292 95 N C -0.846 174.712 175.510 0.080 0.000 1.051 95 N CA -0.591 52.504 53.050 0.075 0.000 0.917 95 N CB 1.447 39.977 38.487 0.071 0.000 1.164 95 N HN 0.643 nan 8.380 nan 0.000 0.484 96 T N -1.476 113.014 114.554 -0.107 0.000 2.924 96 T HA 0.616 4.966 4.350 0.000 0.000 0.291 96 T C -1.174 173.310 174.700 -0.360 0.000 1.045 96 T CA -0.619 61.500 62.100 0.031 0.000 1.015 96 T CB 0.920 69.943 68.868 0.259 0.000 1.103 96 T HN 0.261 nan 8.240 nan 0.000 0.496 97 Y N 0.560 121.002 120.300 0.237 0.000 2.332 97 Y HA 0.577 5.127 4.550 0.000 0.000 0.326 97 Y C -0.169 175.851 175.900 0.201 0.000 0.978 97 Y CA -1.167 57.011 58.100 0.129 0.000 1.205 97 Y CB 1.269 39.636 38.460 -0.156 0.000 1.131 97 Y HN 0.592 nan 8.280 nan 0.000 0.462 98 I N 2.148 122.846 120.570 0.214 0.000 2.392 98 I HA 0.219 4.389 4.170 0.000 0.000 0.295 98 I C 0.356 176.609 176.117 0.226 0.000 0.985 98 I CA -0.833 60.466 61.300 -0.002 0.000 1.221 98 I CB 1.689 39.498 38.000 -0.318 0.000 1.366 98 I HN 0.527 nan 8.210 nan 0.000 0.467 99 S N 5.899 121.743 115.700 0.240 0.000 2.555 99 S HA -0.049 4.422 4.470 0.000 0.000 0.293 99 S C 1.227 175.755 174.600 -0.120 0.000 1.248 99 S CA 0.035 58.256 58.200 0.034 0.000 1.096 99 S CB 0.274 63.627 63.200 0.255 0.000 0.881 99 S HN 0.755 nan 8.310 nan 0.000 0.498 100 K N 4.702 124.946 120.400 -0.261 0.000 2.026 100 K HA -0.148 4.172 4.320 0.000 0.000 0.208 100 K C 2.114 178.572 176.600 -0.237 0.000 1.048 100 K CA 1.629 57.792 56.287 -0.207 0.000 0.929 100 K CB -0.257 32.111 32.500 -0.220 0.000 0.713 100 K HN 0.735 nan 8.250 nan 0.000 0.439 101 K N -0.340 119.875 120.400 -0.308 0.000 2.103 101 K HA -0.166 4.154 4.320 0.000 0.000 0.207 101 K C 0.738 176.940 176.600 -0.664 0.000 1.048 101 K CA 1.431 57.450 56.287 -0.447 0.000 0.930 101 K CB 0.010 32.220 32.500 -0.483 0.000 0.716 101 K HN 0.368 nan 8.250 nan 0.000 0.444 102 H N -0.965 117.985 119.070 -0.200 0.000 2.469 102 H HA 0.246 4.802 4.556 0.000 0.000 0.286 102 H C 1.043 176.175 175.328 -0.326 0.000 1.106 102 H CA 0.378 56.211 56.048 -0.358 0.000 1.055 102 H CB 0.815 30.281 29.762 -0.493 0.000 1.618 102 H HN 0.274 nan 8.280 nan 0.000 0.559 103 A N 1.514 124.225 122.820 -0.183 0.000 1.940 103 A HA -0.189 4.131 4.320 0.000 0.000 0.219 103 A C 2.303 179.803 177.584 -0.139 0.000 1.176 103 A CA 1.635 53.584 52.037 -0.147 0.000 0.631 103 A CB -0.073 18.860 19.000 -0.112 0.000 0.814 103 A HN 0.453 nan 8.150 nan 0.000 0.446 104 E N 0.736 120.845 120.200 -0.151 0.000 2.338 104 E HA -0.164 4.186 4.350 0.000 0.000 0.197 104 E C 1.122 177.645 176.600 -0.129 0.000 1.007 104 E CA 1.283 57.615 56.400 -0.113 0.000 0.849 104 E CB -0.291 29.343 29.700 -0.110 0.000 0.774 104 E HN 0.682 nan 8.360 nan 0.000 0.506 105 K N 0.297 120.548 120.400 -0.248 0.000 2.367 105 K HA 0.083 4.403 4.320 0.000 0.000 0.194 105 K C -0.180 176.370 176.600 -0.083 0.000 1.027 105 K CA 0.097 56.200 56.287 -0.307 0.000 1.075 105 K CB 0.085 32.004 32.500 -0.968 0.000 0.845 105 K HN -0.053 nan 8.250 nan 0.000 0.529 106 N N 0.664 119.317 118.700 -0.077 0.000 2.727 106 N HA -0.155 4.585 4.740 0.000 0.000 0.251 106 N C -1.646 173.935 175.510 0.118 0.000 1.040 106 N CA 0.738 53.749 53.050 -0.065 0.000 0.712 106 N CB -1.230 37.340 38.487 0.139 0.000 0.912 106 N HN 0.249 nan 8.380 nan 0.000 0.545 107 W N 0.669 121.883 121.300 -0.144 0.000 2.335 107 W HA 0.508 5.168 4.660 0.000 0.000 0.307 107 W C 0.351 176.822 176.519 -0.080 0.000 1.117 107 W CA -0.580 56.762 57.345 -0.005 0.000 1.228 107 W CB -0.128 29.359 29.460 0.046 0.000 1.240 107 W HN -0.001 nan 8.180 nan 0.000 0.468 108 F N 1.476 121.564 119.950 0.229 0.000 2.470 108 F HA 0.467 4.995 4.527 0.000 0.000 0.329 108 F C 0.430 176.321 175.800 0.151 0.000 1.072 108 F CA -1.292 56.807 58.000 0.166 0.000 0.989 108 F CB 0.710 39.745 39.000 0.057 0.000 1.193 108 F HN -0.264 nan 8.300 nan 0.000 0.481 109 V N 1.733 121.857 119.914 0.350 0.000 2.572 109 V HA 0.591 4.711 4.120 0.000 0.000 0.291 109 V C 0.402 176.685 176.094 0.315 0.000 1.039 109 V CA 0.103 62.501 62.300 0.163 0.000 1.055 109 V CB 0.470 32.207 31.823 -0.144 0.000 0.969 109 V HN 0.899 nan 8.190 nan 0.000 0.482 110 G N 4.393 113.329 108.800 0.227 0.000 2.720 110 G HA2 0.642 4.602 3.960 0.000 0.000 0.295 110 G HA3 0.642 4.602 3.960 0.000 0.000 0.295 110 G C -1.744 173.205 174.900 0.082 0.000 1.437 110 G CA -0.738 44.473 45.100 0.186 0.000 0.886 110 G HN 0.570 nan 8.290 nan 0.000 0.509 111 L N 1.088 122.303 121.223 -0.014 0.000 2.365 111 L HA 0.506 4.846 4.340 0.000 0.000 0.273 111 L C 0.348 177.133 176.870 -0.142 0.000 1.000 111 L CA -0.972 53.823 54.840 -0.075 0.000 0.819 111 L CB 2.385 44.404 42.059 -0.066 0.000 1.284 111 L HN 0.414 nan 8.230 nan 0.000 0.418 112 K N 1.359 121.677 120.400 -0.136 0.000 2.120 112 K HA 0.184 4.504 4.320 0.000 0.000 0.245 112 K C 0.663 177.196 176.600 -0.112 0.000 1.024 112 K CA -0.425 55.787 56.287 -0.125 0.000 0.906 112 K CB 0.957 33.393 32.500 -0.107 0.000 1.051 112 K HN 0.416 nan 8.250 nan 0.000 0.491 113 K N 0.934 121.294 120.400 -0.068 0.000 2.280 113 K HA -0.156 4.164 4.320 0.000 0.000 0.202 113 K C 1.075 177.720 176.600 0.075 0.000 1.047 113 K CA 1.506 57.798 56.287 0.007 0.000 0.942 113 K CB -0.165 32.324 32.500 -0.018 0.000 0.739 113 K HN 0.492 nan 8.250 nan 0.000 0.457 114 N N -0.586 118.088 118.700 -0.044 0.000 2.314 114 N HA 0.035 4.775 4.740 0.000 0.000 0.200 114 N C 0.882 176.236 175.510 -0.260 0.000 1.135 114 N CA 0.688 53.700 53.050 -0.063 0.000 0.835 114 N CB 0.619 39.073 38.487 -0.054 0.000 0.989 114 N HN 0.164 nan 8.380 nan 0.000 0.478 115 G N -0.488 107.933 108.800 -0.633 0.000 2.205 115 G HA2 -0.326 3.634 3.960 0.000 0.000 0.261 115 G HA3 -0.326 3.634 3.960 0.000 0.000 0.261 115 G C 0.166 174.832 174.900 -0.391 0.000 0.980 115 G CA 0.535 45.051 45.100 -0.974 0.000 0.632 115 G HN 0.904 nan 8.290 nan 0.000 0.533 116 S N 0.008 115.567 115.700 -0.236 0.000 2.601 116 S HA 0.547 5.017 4.470 0.000 0.000 0.271 116 S C 1.054 175.586 174.600 -0.114 0.000 1.305 116 S CA -0.128 57.990 58.200 -0.136 0.000 1.022 116 S CB 1.284 64.426 63.200 -0.096 0.000 0.940 116 S HN 1.715 nan 8.310 nan 0.000 0.525 117 C N 2.265 121.521 119.300 -0.074 0.000 2.652 117 C HA 0.536 4.996 4.460 0.000 0.000 0.412 117 C C 0.404 175.362 174.990 -0.054 0.000 1.294 117 C CA -1.070 57.919 59.018 -0.048 0.000 2.127 117 C CB -0.864 26.862 27.740 -0.023 0.000 2.691 117 C HN 0.915 nan 8.230 nan 0.000 0.615 118 K N 1.591 121.963 120.400 -0.047 0.000 2.154 118 K HA 0.385 4.705 4.320 0.000 0.000 0.264 118 K C 0.211 176.765 176.600 -0.077 0.000 1.008 118 K CA -0.213 56.035 56.287 -0.065 0.000 0.937 118 K CB 0.712 33.173 32.500 -0.066 0.000 1.002 118 K HN 0.714 nan 8.250 nan 0.000 0.469 119 R N 0.217 120.646 120.500 -0.120 0.000 2.404 119 R HA 0.109 4.449 4.340 0.000 0.000 0.291 119 R C 1.405 177.527 176.300 -0.295 0.000 1.025 119 R CA -0.286 55.694 56.100 -0.200 0.000 0.991 119 R CB 1.011 31.184 30.300 -0.212 0.000 1.053 119 R HN 0.905 nan 8.270 nan 0.000 0.479 120 G N 3.212 111.711 108.800 -0.503 0.000 2.513 120 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 120 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 120 G C -1.016 173.389 174.900 -0.824 0.000 1.160 120 G CA 0.702 45.357 45.100 -0.742 0.000 0.767 120 G HN 0.474 nan 8.290 nan 0.000 0.571 121 P HA 0.001 nan 4.420 nan 0.000 0.225 121 P C 1.569 178.850 177.300 -0.032 0.000 1.148 121 P CA 0.681 63.633 63.100 -0.247 0.000 0.779 121 P CB 0.213 31.812 31.700 -0.168 0.000 0.780 122 R N -0.730 119.718 120.500 -0.086 0.000 2.359 122 R HA 0.176 4.517 4.340 0.000 0.000 0.231 122 R C 0.770 177.066 176.300 -0.006 0.000 0.913 122 R CA 0.392 56.488 56.100 -0.007 0.000 1.075 122 R CB -0.823 29.448 30.300 -0.048 0.000 1.087 122 R HN 0.275 nan 8.270 nan 0.000 0.515 123 T N -0.760 113.807 114.554 0.022 0.000 2.945 123 T HA 0.613 4.963 4.350 0.000 0.000 0.286 123 T C -0.322 174.453 174.700 0.124 0.000 1.025 123 T CA -0.625 61.462 62.100 -0.022 0.000 1.039 123 T CB 1.756 70.704 68.868 0.133 0.000 1.068 123 T HN 0.487 nan 8.240 nan 0.000 0.497 124 H N -2.075 117.001 119.070 0.010 0.000 2.969 124 H HA 0.424 4.980 4.556 0.000 0.000 0.304 124 H C -1.833 173.382 175.328 -0.189 0.000 1.400 124 H CA -1.250 54.847 56.048 0.081 0.000 1.182 124 H CB -0.404 29.445 29.762 0.145 0.000 1.865 124 H HN 0.557 nan 8.280 nan 0.000 0.512 125 Y N 0.814 121.224 120.300 0.184 0.000 2.702 125 Y HA 0.277 4.827 4.550 0.000 0.000 0.336 125 Y C 1.970 177.918 175.900 0.080 0.000 1.235 125 Y CA 2.507 60.623 58.100 0.027 0.000 1.492 125 Y CB 0.418 38.993 38.460 0.191 0.000 1.308 125 Y HN 1.181 nan 8.280 nan 0.000 0.589 126 G N 1.314 110.207 108.800 0.155 0.000 2.213 126 G HA2 -0.221 3.739 3.960 0.000 0.000 0.226 126 G HA3 -0.221 3.739 3.960 0.000 0.000 0.226 126 G C 0.086 174.969 174.900 -0.028 0.000 0.992 126 G CA -0.178 44.977 45.100 0.092 0.000 0.632 126 G HN 0.551 nan 8.290 nan 0.000 0.511 127 Q N 0.044 119.735 119.800 -0.182 0.000 2.260 127 Q HA 0.527 4.867 4.340 0.000 0.000 0.238 127 Q C 0.911 176.750 176.000 -0.268 0.000 0.948 127 Q CA -0.585 55.064 55.803 -0.258 0.000 0.895 127 Q CB 0.858 29.340 28.738 -0.426 0.000 1.218 127 Q HN 0.054 nan 8.270 nan 0.000 0.470 128 K N 0.633 120.883 120.400 -0.250 0.000 2.305 128 K HA 0.025 4.345 4.320 0.000 0.000 0.199 128 K C 1.645 178.025 176.600 -0.367 0.000 1.047 128 K CA 0.729 56.835 56.287 -0.302 0.000 0.976 128 K CB -0.038 32.317 32.500 -0.241 0.000 0.765 128 K HN 0.662 nan 8.250 nan 0.000 0.474 129 A N 2.095 124.724 122.820 -0.318 0.000 2.019 129 A HA -0.113 4.207 4.320 0.000 0.000 0.219 129 A C 2.016 179.391 177.584 -0.348 0.000 1.164 129 A CA 1.194 53.042 52.037 -0.313 0.000 0.644 129 A CB -0.682 18.180 19.000 -0.231 0.000 0.805 129 A HN 0.447 nan 8.150 nan 0.000 0.449 130 I N -3.108 117.259 120.570 -0.337 0.000 3.793 130 I HA 0.287 4.457 4.170 0.000 0.000 0.315 130 I C -0.277 175.736 176.117 -0.172 0.000 1.275 130 I CA -0.136 61.042 61.300 -0.204 0.000 1.214 130 I CB -0.106 37.637 38.000 -0.428 0.000 1.018 130 I HN -0.002 nan 8.210 nan 0.000 0.439 131 L N 2.092 123.048 121.223 -0.445 0.000 2.265 131 L HA 0.460 4.800 4.340 0.000 0.000 0.288 131 L C -0.919 175.633 176.870 -0.531 0.000 1.058 131 L CA -0.181 54.389 54.840 -0.449 0.000 0.809 131 L CB 0.561 42.106 42.059 -0.856 0.000 1.179 131 L HN 0.020 nan 8.230 nan 0.000 0.429 132 F N 3.317 123.305 119.950 0.063 0.000 2.579 132 F HA 0.655 5.182 4.527 0.000 0.000 0.324 132 F C -0.145 175.849 175.800 0.323 0.000 1.058 132 F CA -0.675 57.434 58.000 0.181 0.000 0.944 132 F CB 1.917 41.061 39.000 0.240 0.000 1.245 132 F HN 0.174 nan 8.300 nan 0.000 0.477 133 L N 3.573 125.112 121.223 0.526 0.000 2.385 133 L HA 0.461 4.801 4.340 0.000 0.000 0.273 133 L C -2.537 174.533 176.870 0.333 0.000 0.990 133 L CA -1.923 53.131 54.840 0.358 0.000 0.821 133 L CB 2.693 44.933 42.059 0.301 0.000 1.279 133 L HN 0.288 nan 8.230 nan 0.000 0.412 134 P HA 0.211 nan 4.420 nan 0.000 0.274 134 P C -0.857 176.535 177.300 0.153 0.000 1.470 134 P CA -0.169 63.054 63.100 0.206 0.000 1.001 134 P CB 0.323 32.133 31.700 0.182 0.000 1.332 135 L N 6.042 127.374 121.223 0.182 0.000 2.350 135 L HA 0.391 4.731 4.340 0.000 0.000 0.275 135 L C -1.586 175.339 176.870 0.091 0.000 1.099 135 L CA -2.392 52.523 54.840 0.126 0.000 0.808 135 L CB 0.724 42.880 42.059 0.162 0.000 1.149 135 L HN 0.141 nan 8.230 nan 0.000 0.442 136 P HA 0.057 nan 4.420 nan 0.000 0.269 136 P C -0.303 177.004 177.300 0.011 0.000 1.215 136 P CA -0.229 62.889 63.100 0.030 0.000 0.780 136 P CB 1.032 32.741 31.700 0.016 0.000 0.898 137 V N 0.000 119.913 119.914 -0.002 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.282 62.300 -0.031 0.000 1.235 137 V CB 0.000 31.805 31.823 -0.031 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556