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 2cxb_1_B DATA FIRST_RESID 2 DATA SEQUENCE EGDPEAGAKA FNQCQTCHVI VDDSGTTIAG RNAKTGPNLY GVVGRTAGTQ DATA SEQUENCE ADFKGYGEGM KEAGAKGLAW DEEHFVQYVQ DPTKFLKEYT GDAKAKGKMT DATA SEQUENCE FKLKKEADAH NIWAYLQQVA VRP 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.626 176.600 0.044 0.000 1.382 2 E CA 0.000 56.416 56.400 0.027 0.000 0.976 2 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 3 G N 0.799 109.673 108.800 0.124 0.000 2.651 3 G HA2 0.292 4.253 3.960 0.002 0.000 0.260 3 G HA3 0.292 4.253 3.960 0.002 0.000 0.260 3 G C -0.742 174.223 174.900 0.109 0.000 1.216 3 G CA 0.352 45.547 45.100 0.158 0.000 0.913 3 G HN 0.169 nan 8.290 nan 0.000 0.535 4 D N 0.002 120.464 120.400 0.102 0.000 2.381 4 D HA 0.340 4.981 4.640 0.002 0.000 0.235 4 D C -1.444 174.901 176.300 0.075 0.000 1.068 4 D CA -2.357 51.685 54.000 0.070 0.000 0.832 4 D CB 2.254 43.086 40.800 0.054 0.000 1.101 4 D HN -0.009 nan 8.370 nan 0.000 0.515 5 P HA -0.072 nan 4.420 nan 0.000 0.217 5 P C 1.133 178.455 177.300 0.037 0.000 1.151 5 P CA 1.408 64.564 63.100 0.093 0.000 0.828 5 P CB 0.195 31.948 31.700 0.087 0.000 0.788 6 E N 0.573 120.780 120.200 0.012 0.000 2.077 6 E HA -0.128 4.223 4.350 0.002 0.000 0.193 6 E C 2.203 178.771 176.600 -0.055 0.000 0.989 6 E CA 1.712 58.096 56.400 -0.028 0.000 0.800 6 E CB -1.592 28.103 29.700 -0.008 0.000 0.746 6 E HN 0.310 nan 8.360 nan 0.000 0.452 7 A N 0.669 123.479 122.820 -0.017 0.000 1.969 7 A HA 0.276 4.597 4.320 0.002 0.000 0.218 7 A C 2.818 180.389 177.584 -0.020 0.000 1.169 7 A CA 1.740 53.773 52.037 -0.008 0.000 0.635 7 A CB -0.786 18.230 19.000 0.027 0.000 0.810 7 A HN 0.625 nan 8.150 nan 0.000 0.445 8 G N -0.374 108.417 108.800 -0.015 0.000 2.408 8 G HA2 0.029 3.990 3.960 0.002 0.000 0.217 8 G HA3 0.029 3.990 3.960 0.002 0.000 0.217 8 G C 1.716 176.459 174.900 -0.261 0.000 1.150 8 G CA 1.274 46.371 45.100 -0.005 0.000 0.776 8 G HN 0.742 nan 8.290 nan 0.000 0.542 9 A N 0.481 122.936 122.820 -0.608 0.000 1.933 9 A HA -0.015 4.306 4.320 0.002 0.000 0.218 9 A C 2.488 179.846 177.584 -0.378 0.000 1.175 9 A CA 2.272 53.677 52.037 -1.054 0.000 0.628 9 A CB -0.343 18.168 19.000 -0.815 0.000 0.814 9 A HN 0.260 nan 8.150 nan 0.000 0.444 10 K N -0.739 119.548 120.400 -0.188 0.000 2.025 10 K HA 0.108 4.429 4.320 0.002 0.000 0.207 10 K C 2.444 179.033 176.600 -0.019 0.000 1.049 10 K CA 1.079 57.322 56.287 -0.074 0.000 0.933 10 K CB -1.146 31.327 32.500 -0.046 0.000 0.714 10 K HN 0.722 nan 8.250 nan 0.000 0.438 11 A N -0.208 122.615 122.820 0.005 0.000 2.070 11 A HA -0.029 4.292 4.320 0.002 0.000 0.220 11 A C 1.856 179.488 177.584 0.080 0.000 1.159 11 A CA 1.158 53.226 52.037 0.052 0.000 0.656 11 A CB -0.731 18.321 19.000 0.087 0.000 0.800 11 A HN 0.455 nan 8.150 nan 0.000 0.453 12 F N 1.145 121.059 119.950 -0.060 0.000 2.641 12 F HA -0.069 4.459 4.527 0.003 0.000 0.298 12 F C 1.879 177.664 175.800 -0.024 0.000 1.146 12 F CA 0.863 58.856 58.000 -0.011 0.000 1.464 12 F CB -0.360 38.643 39.000 0.004 0.000 1.101 12 F HN 0.328 nan 8.300 nan 0.000 0.585 13 N N 0.360 119.038 118.700 -0.037 0.000 2.223 13 N HA -0.204 4.537 4.740 0.002 0.000 0.185 13 N C 1.871 177.261 175.510 -0.201 0.000 1.016 13 N CA 1.413 54.408 53.050 -0.092 0.000 0.863 13 N CB -0.044 38.419 38.487 -0.040 0.000 0.983 13 N HN 0.580 nan 8.380 nan 0.000 0.429 14 Q N 0.021 119.685 119.800 -0.226 0.000 2.123 14 Q HA -0.071 4.270 4.340 0.002 0.000 0.199 14 Q C 2.274 177.958 176.000 -0.526 0.000 0.966 14 Q CA 1.154 56.754 55.803 -0.338 0.000 0.845 14 Q CB -0.480 28.095 28.738 -0.272 0.000 0.907 14 Q HN 0.413 nan 8.270 nan 0.000 0.439 15 C N 2.267 121.220 119.300 -0.578 0.000 2.435 15 C HA -0.119 4.342 4.460 0.002 0.000 0.279 15 C C 2.682 177.355 174.990 -0.527 0.000 1.321 15 C CA 1.011 59.652 59.018 -0.629 0.000 1.752 15 C CB -1.126 26.044 27.740 -0.950 0.000 1.959 15 C HN 0.669 nan 8.230 nan 0.000 0.500 16 Q N 2.084 121.554 119.800 -0.550 0.000 2.439 16 Q HA -0.162 4.179 4.340 0.002 0.000 0.211 16 Q C 1.566 177.460 176.000 -0.176 0.000 0.978 16 Q CA 1.920 57.570 55.803 -0.254 0.000 0.897 16 Q CB -0.770 27.899 28.738 -0.115 0.000 0.956 16 Q HN 0.757 nan 8.270 nan 0.000 0.483 17 T N -2.972 111.444 114.554 -0.230 0.000 2.962 17 T HA -0.060 4.291 4.350 0.002 0.000 0.270 17 T C 1.609 176.201 174.700 -0.179 0.000 1.088 17 T CA 0.982 62.971 62.100 -0.184 0.000 1.127 17 T CB -0.176 68.566 68.868 -0.208 0.000 0.883 17 T HN 0.482 nan 8.240 nan 0.000 0.493 18 C N -0.567 118.591 119.300 -0.237 0.000 3.919 18 C HA 0.403 4.864 4.460 0.002 0.000 0.422 18 C C 0.451 175.212 174.990 -0.381 0.000 1.533 18 C CA -0.747 58.089 59.018 -0.303 0.000 2.014 18 C CB -0.287 27.214 27.740 -0.398 0.000 2.967 18 C HN 0.549 nan 8.230 nan 0.000 0.692 19 H N 0.579 119.571 119.070 -0.130 0.000 2.621 19 H HA 0.669 5.226 4.556 0.002 0.000 0.360 19 H C -0.442 174.901 175.328 0.026 0.000 1.163 19 H CA 0.089 56.099 56.048 -0.064 0.000 1.194 19 H CB 2.183 31.919 29.762 -0.043 0.000 1.649 19 H HN 0.177 nan 8.280 nan 0.000 0.532 20 V N -0.279 119.767 119.914 0.220 0.000 3.074 20 V HA 0.590 4.711 4.120 0.002 0.000 0.314 20 V C -0.208 176.005 176.094 0.198 0.000 1.117 20 V CA -0.971 61.444 62.300 0.192 0.000 1.014 20 V CB 2.394 34.280 31.823 0.104 0.000 1.057 20 V HN 0.628 nan 8.190 nan 0.000 0.438 21 I N 2.349 123.008 120.570 0.148 0.000 2.537 21 I HA 0.436 4.607 4.170 0.002 0.000 0.276 21 I C -0.920 175.210 176.117 0.021 0.000 1.063 21 I CA -0.490 60.862 61.300 0.088 0.000 1.144 21 I CB 1.586 39.577 38.000 -0.016 0.000 1.252 21 I HN 0.409 nan 8.210 nan 0.000 0.480 22 V N 4.586 124.503 119.914 0.004 0.000 2.417 22 V HA 0.229 4.350 4.120 0.002 0.000 0.291 22 V C -0.052 175.846 176.094 -0.327 0.000 1.024 22 V CA -0.685 61.548 62.300 -0.111 0.000 0.861 22 V CB 1.885 33.681 31.823 -0.046 0.000 0.985 22 V HN 0.697 nan 8.190 nan 0.000 0.436 23 D N 2.633 122.679 120.400 -0.590 0.000 2.414 23 D HA 0.056 4.697 4.640 0.002 0.000 0.251 23 D C 0.707 176.729 176.300 -0.463 0.000 1.252 23 D CA -0.492 52.861 54.000 -1.078 0.000 0.999 23 D CB 0.604 40.804 40.800 -1.001 0.000 1.093 23 D HN 0.381 nan 8.370 nan 0.000 0.515 24 D N -0.815 119.391 120.400 -0.323 0.000 2.263 24 D HA -0.092 4.549 4.640 0.002 0.000 0.208 24 D C 1.439 177.693 176.300 -0.076 0.000 0.971 24 D CA 0.893 54.842 54.000 -0.084 0.000 0.867 24 D CB -0.106 40.708 40.800 0.023 0.000 0.929 24 D HN 0.320 nan 8.370 nan 0.000 0.492 25 S N -0.974 114.659 115.700 -0.112 0.000 2.527 25 S HA 0.228 4.699 4.470 0.002 0.000 0.222 25 S C 1.704 176.260 174.600 -0.073 0.000 0.985 25 S CA 0.591 58.745 58.200 -0.076 0.000 0.921 25 S CB 0.856 64.009 63.200 -0.077 0.000 0.772 25 S HN 0.441 nan 8.310 nan 0.000 0.529 26 G N 1.389 110.130 108.800 -0.098 0.000 2.159 26 G HA2 -0.217 3.744 3.960 0.002 0.000 0.227 26 G HA3 -0.217 3.744 3.960 0.002 0.000 0.227 26 G C 0.078 174.929 174.900 -0.082 0.000 0.986 26 G CA -0.010 45.045 45.100 -0.075 0.000 0.651 26 G HN 0.443 nan 8.290 nan 0.000 0.523 27 T N 2.438 116.923 114.554 -0.114 0.000 2.779 27 T HA 0.461 4.812 4.350 0.002 0.000 0.296 27 T C 0.598 175.232 174.700 -0.111 0.000 0.938 27 T CA 0.546 62.585 62.100 -0.102 0.000 1.119 27 T CB 1.226 70.029 68.868 -0.108 0.000 0.891 27 T HN 0.210 nan 8.240 nan 0.000 0.526 28 T N 4.813 119.328 114.554 -0.065 0.000 2.750 28 T HA 0.167 4.518 4.350 0.002 0.000 0.286 28 T C 1.559 176.235 174.700 -0.040 0.000 0.911 28 T CA -0.212 61.862 62.100 -0.042 0.000 1.130 28 T CB -0.036 68.826 68.868 -0.010 0.000 0.873 28 T HN 0.454 nan 8.240 nan 0.000 0.536 29 I N 2.168 122.704 120.570 -0.056 0.000 2.406 29 I HA 0.178 4.349 4.170 0.002 0.000 0.249 29 I C 1.297 177.415 176.117 0.001 0.000 1.122 29 I CA 0.561 61.832 61.300 -0.049 0.000 1.431 29 I CB 0.127 38.074 38.000 -0.088 0.000 1.087 29 I HN 0.633 nan 8.210 nan 0.000 0.424 30 A N -0.421 122.421 122.820 0.036 0.000 2.589 30 A HA 0.661 4.982 4.320 0.002 0.000 0.296 30 A C -0.164 177.527 177.584 0.178 0.000 1.062 30 A CA -0.020 52.088 52.037 0.119 0.000 0.686 30 A CB 0.617 19.694 19.000 0.129 0.000 1.282 30 A HN 0.432 nan 8.150 nan 0.000 0.404 31 G N 0.752 109.664 108.800 0.186 0.000 2.631 31 G HA2 0.058 4.019 3.960 0.002 0.000 0.504 31 G HA3 0.058 4.019 3.960 0.002 0.000 0.504 31 G C 0.008 174.955 174.900 0.077 0.000 1.306 31 G CA 0.131 45.321 45.100 0.150 0.000 0.897 31 G HN 0.946 nan 8.290 nan 0.000 0.520 32 R N -0.488 120.042 120.500 0.050 0.000 1.963 32 R HA 0.298 4.639 4.340 0.002 0.000 0.144 32 R C 1.091 177.404 176.300 0.022 0.000 2.032 32 R CA 0.648 56.764 56.100 0.027 0.000 1.626 32 R CB -0.315 29.993 30.300 0.013 0.000 1.334 32 R HN 0.526 nan 8.270 nan 0.000 0.480 33 N N -0.041 118.666 118.700 0.013 0.000 2.390 33 N HA 0.251 4.992 4.740 0.002 0.000 0.259 33 N C -1.254 174.258 175.510 0.004 0.000 1.395 33 N CA -0.151 52.905 53.050 0.011 0.000 0.852 33 N CB 1.736 40.227 38.487 0.006 0.000 1.371 33 N HN 0.239 nan 8.380 nan 0.000 0.491 34 A N 0.678 123.496 122.820 -0.003 0.000 2.450 34 A HA 0.227 4.548 4.320 0.002 0.000 0.255 34 A C 0.927 178.500 177.584 -0.018 0.000 1.096 34 A CA 0.380 52.401 52.037 -0.026 0.000 0.778 34 A CB 0.412 19.377 19.000 -0.059 0.000 1.031 34 A HN 0.109 nan 8.150 nan 0.000 0.494 35 K N 1.613 122.006 120.400 -0.012 0.000 2.402 35 K HA 0.068 4.389 4.320 0.002 0.000 0.204 35 K C 1.483 178.117 176.600 0.057 0.000 1.056 35 K CA 0.658 56.962 56.287 0.028 0.000 1.069 35 K CB 0.143 32.672 32.500 0.048 0.000 0.888 35 K HN 0.744 nan 8.250 nan 0.000 0.546 36 T N 0.504 115.049 114.554 -0.014 0.000 2.720 36 T HA -0.109 4.242 4.350 0.002 0.000 0.268 36 T C 1.178 175.876 174.700 -0.004 0.000 1.037 36 T CA 1.606 63.710 62.100 0.007 0.000 1.144 36 T CB -0.061 68.764 68.868 -0.071 0.000 0.864 36 T HN 0.324 nan 8.240 nan 0.000 0.444 37 G N 1.753 110.348 108.800 -0.341 0.000 2.509 37 G HA2 0.582 4.543 3.960 0.002 0.000 0.328 37 G HA3 0.582 4.543 3.960 0.002 0.000 0.328 37 G C -2.867 171.572 174.900 -0.768 0.000 1.194 37 G CA -1.609 43.047 45.100 -0.741 0.000 0.967 37 G HN 0.034 nan 8.290 nan 0.000 0.488 38 P HA 0.086 nan 4.420 nan 0.000 0.276 38 P C -0.520 176.774 177.300 -0.011 0.000 1.244 38 P CA -0.715 62.038 63.100 -0.579 0.000 0.801 38 P CB 1.019 32.334 31.700 -0.640 0.000 1.006 39 N N 1.621 120.344 118.700 0.039 0.000 2.440 39 N HA -0.049 4.692 4.740 0.002 0.000 0.265 39 N C 0.650 176.213 175.510 0.089 0.000 1.239 39 N CA 0.148 53.260 53.050 0.103 0.000 0.909 39 N CB -0.283 38.275 38.487 0.118 0.000 1.066 39 N HN 0.196 nan 8.380 nan 0.000 0.474 40 L N 4.329 125.599 121.223 0.079 0.000 2.591 40 L HA 0.153 4.494 4.340 0.002 0.000 0.228 40 L C -0.027 176.829 176.870 -0.024 0.000 1.133 40 L CA 0.081 54.914 54.840 -0.011 0.000 0.880 40 L CB -1.669 40.365 42.059 -0.041 0.000 1.033 40 L HN 0.566 nan 8.230 nan 0.000 0.450 41 Y N 0.528 120.789 120.300 -0.064 0.000 2.544 41 Y HA 0.396 4.946 4.550 0.001 0.000 0.330 41 Y C 1.446 177.308 175.900 -0.064 0.000 1.136 41 Y CA 0.396 58.441 58.100 -0.092 0.000 1.417 41 Y CB 0.383 38.804 38.460 -0.065 0.000 1.229 41 Y HN 0.294 nan 8.280 nan 0.000 0.532 42 G N 3.673 112.020 108.800 -0.756 0.000 2.157 42 G HA2 -0.319 3.642 3.960 0.002 0.000 0.248 42 G HA3 -0.319 3.642 3.960 0.002 0.000 0.248 42 G C 0.790 175.554 174.900 -0.227 0.000 0.979 42 G CA 0.374 45.155 45.100 -0.531 0.000 0.650 42 G HN 0.901 nan 8.290 nan 0.000 0.529 43 V N 0.293 120.093 119.914 -0.190 0.000 2.626 43 V HA 0.037 4.158 4.120 0.002 0.000 0.252 43 V C 1.798 177.906 176.094 0.024 0.000 1.067 43 V CA 1.739 64.005 62.300 -0.056 0.000 1.081 43 V CB -0.015 31.735 31.823 -0.122 0.000 0.686 43 V HN 0.446 nan 8.190 nan 0.000 0.468 44 V N 1.945 121.778 119.914 -0.134 0.000 2.450 44 V HA 0.459 4.580 4.120 0.002 0.000 0.281 44 V C 1.509 177.644 176.094 0.068 0.000 1.019 44 V CA 0.947 63.214 62.300 -0.056 0.000 1.062 44 V CB -0.385 31.239 31.823 -0.332 0.000 0.979 44 V HN 0.721 nan 8.190 nan 0.000 0.477 45 G N 4.033 112.964 108.800 0.219 0.000 2.179 45 G HA2 -0.276 3.685 3.960 0.002 0.000 0.260 45 G HA3 -0.276 3.685 3.960 0.002 0.000 0.260 45 G C 0.531 175.484 174.900 0.089 0.000 0.977 45 G CA 0.367 45.547 45.100 0.134 0.000 0.641 45 G HN 0.691 nan 8.290 nan 0.000 0.533 46 R N 0.994 121.576 120.500 0.138 0.000 2.490 46 R HA 0.423 4.764 4.340 0.002 0.000 0.280 46 R C -0.015 176.324 176.300 0.065 0.000 1.077 46 R CA 0.153 56.320 56.100 0.111 0.000 1.065 46 R CB 0.194 30.587 30.300 0.156 0.000 1.003 46 R HN 0.124 nan 8.270 nan 0.000 0.470 47 T N 2.980 117.529 114.554 -0.007 0.000 2.888 47 T HA 0.137 4.488 4.350 0.002 0.000 0.301 47 T C 0.090 174.722 174.700 -0.113 0.000 1.001 47 T CA -0.051 61.985 62.100 -0.107 0.000 1.147 47 T CB 0.945 69.766 68.868 -0.078 0.000 0.931 47 T HN 0.660 nan 8.240 nan 0.000 0.541 48 A N 2.757 125.394 122.820 -0.306 0.000 2.540 48 A HA 0.488 4.809 4.320 0.002 0.000 0.239 48 A C 1.553 179.018 177.584 -0.198 0.000 1.061 48 A CA 0.158 52.075 52.037 -0.202 0.000 0.758 48 A CB -0.728 17.971 19.000 -0.501 0.000 0.991 48 A HN 1.690 nan 8.150 nan 0.000 0.502 49 G N 1.685 110.306 108.800 -0.297 0.000 2.221 49 G HA2 -0.192 3.769 3.960 0.002 0.000 0.265 49 G HA3 -0.192 3.769 3.960 0.002 0.000 0.265 49 G C 0.567 175.047 174.900 -0.700 0.000 1.041 49 G CA 1.349 45.804 45.100 -1.076 0.000 0.807 49 G HN 2.168 nan 8.290 nan 0.000 0.502 50 T N -3.631 110.814 114.554 -0.183 0.000 3.043 50 T HA 0.381 4.732 4.350 0.002 0.000 0.272 50 T C 0.678 175.501 174.700 0.205 0.000 0.990 50 T CA 0.295 62.416 62.100 0.035 0.000 0.897 50 T CB 0.543 69.418 68.868 0.012 0.000 1.111 50 T HN 0.297 nan 8.240 nan 0.000 0.529 51 Q N 1.620 121.638 119.800 0.363 0.000 2.242 51 Q HA 0.303 4.644 4.340 0.002 0.000 0.284 51 Q C 1.532 177.723 176.000 0.317 0.000 1.130 51 Q CA 0.378 56.378 55.803 0.327 0.000 0.940 51 Q CB 0.980 29.928 28.738 0.350 0.000 1.146 51 Q HN 0.528 nan 8.270 nan 0.000 0.388 52 A N 4.856 127.799 122.820 0.205 0.000 1.997 52 A HA -0.217 4.104 4.320 0.002 0.000 0.221 52 A C 1.032 178.708 177.584 0.152 0.000 1.172 52 A CA 2.086 54.219 52.037 0.160 0.000 0.645 52 A CB 0.018 19.085 19.000 0.113 0.000 0.813 52 A HN 0.746 nan 8.150 nan 0.000 0.454 53 D N -2.458 118.042 120.400 0.167 0.000 2.366 53 D HA 0.141 4.782 4.640 0.002 0.000 0.205 53 D C 0.003 176.396 176.300 0.154 0.000 1.022 53 D CA -0.049 54.032 54.000 0.135 0.000 0.868 53 D CB -0.061 40.811 40.800 0.120 0.000 0.953 53 D HN 0.389 nan 8.370 nan 0.000 0.514 54 F N 1.811 121.769 119.950 0.013 0.000 2.424 54 F HA 0.141 4.670 4.527 0.002 0.000 0.356 54 F C 0.937 176.677 175.800 -0.100 0.000 1.110 54 F CA -0.300 57.631 58.000 -0.115 0.000 1.161 54 F CB 0.919 39.727 39.000 -0.320 0.000 1.115 54 F HN -0.448 nan 8.300 nan 0.000 0.507 55 K N 3.666 123.686 120.400 -0.633 0.000 2.455 55 K HA 0.331 4.652 4.320 0.002 0.000 0.206 55 K C 1.009 177.247 176.600 -0.603 0.000 1.027 55 K CA 0.462 56.487 56.287 -0.436 0.000 1.113 55 K CB 0.705 33.073 32.500 -0.221 0.000 0.850 55 K HN 0.834 nan 8.250 nan 0.000 0.503 56 G N -0.160 107.861 108.800 -1.298 0.000 3.774 56 G HA2 0.196 4.157 3.960 0.002 0.000 0.287 56 G HA3 0.196 4.157 3.960 0.002 0.000 0.287 56 G C -0.219 174.534 174.900 -0.244 0.000 1.030 56 G CA -0.241 44.394 45.100 -0.774 0.000 0.824 56 G HN 0.302 nan 8.290 nan 0.000 0.518 57 Y N 0.896 121.201 120.300 0.007 0.000 2.480 57 Y HA 0.402 4.953 4.550 0.001 0.000 0.338 57 Y C 1.404 177.394 175.900 0.150 0.000 1.220 57 Y CA 0.283 58.543 58.100 0.267 0.000 1.430 57 Y CB 0.886 39.501 38.460 0.258 0.000 1.311 57 Y HN 0.121 nan 8.280 nan 0.000 0.575 58 G N 1.341 110.362 108.800 0.368 0.000 2.547 58 G HA2 0.138 4.099 3.960 0.002 0.000 0.291 58 G HA3 0.138 4.099 3.960 0.002 0.000 0.291 58 G C 0.485 175.495 174.900 0.184 0.000 1.211 58 G CA -0.525 44.711 45.100 0.227 0.000 0.950 58 G HN 0.614 nan 8.290 nan 0.000 0.504 59 E N 0.493 120.771 120.200 0.130 0.000 2.072 59 E HA -0.094 4.257 4.350 0.002 0.000 0.191 59 E C 2.639 179.296 176.600 0.094 0.000 0.985 59 E CA 1.245 57.702 56.400 0.096 0.000 0.801 59 E CB -0.701 29.043 29.700 0.073 0.000 0.750 59 E HN 0.531 nan 8.360 nan 0.000 0.452 60 G N 1.061 109.930 108.800 0.115 0.000 2.418 60 G HA2 -0.292 3.669 3.960 0.002 0.000 0.217 60 G HA3 -0.292 3.669 3.960 0.002 0.000 0.217 60 G C 1.652 176.628 174.900 0.126 0.000 1.158 60 G CA 1.241 46.414 45.100 0.120 0.000 0.771 60 G HN 0.207 nan 8.290 nan 0.000 0.545 61 M N 0.495 120.188 119.600 0.156 0.000 2.132 61 M HA 0.141 4.622 4.480 0.002 0.000 0.263 61 M C 2.379 178.676 176.300 -0.004 0.000 1.065 61 M CA 1.586 56.959 55.300 0.122 0.000 1.122 61 M CB -0.229 32.498 32.600 0.211 0.000 1.365 61 M HN 0.122 nan 8.290 nan 0.000 0.411 62 K N -0.417 119.982 120.400 -0.003 0.000 2.057 62 K HA -0.198 4.123 4.320 0.002 0.000 0.207 62 K C 2.103 178.685 176.600 -0.029 0.000 1.049 62 K CA 1.712 57.967 56.287 -0.053 0.000 0.931 62 K CB -0.316 32.181 32.500 -0.004 0.000 0.714 62 K HN 0.524 nan 8.250 nan 0.000 0.440 63 E N 0.666 120.872 120.200 0.010 0.000 2.058 63 E HA -0.235 4.116 4.350 0.002 0.000 0.194 63 E C 1.953 178.565 176.600 0.020 0.000 0.997 63 E CA 1.213 57.623 56.400 0.017 0.000 0.801 63 E CB -0.058 29.663 29.700 0.035 0.000 0.746 63 E HN 0.328 nan 8.360 nan 0.000 0.450 64 A N 0.654 123.492 122.820 0.029 0.000 1.908 64 A HA -0.140 4.181 4.320 0.002 0.000 0.218 64 A C 2.410 179.959 177.584 -0.059 0.000 1.181 64 A CA 1.919 53.980 52.037 0.041 0.000 0.627 64 A CB -1.214 17.757 19.000 -0.048 0.000 0.818 64 A HN 0.465 nan 8.150 nan 0.000 0.445 65 G N -0.744 107.975 108.800 -0.135 0.000 2.402 65 G HA2 0.058 4.020 3.960 0.002 0.000 0.216 65 G HA3 0.058 4.020 3.960 0.002 0.000 0.216 65 G C 1.677 176.523 174.900 -0.090 0.000 1.162 65 G CA 1.230 46.229 45.100 -0.168 0.000 0.777 65 G HN 0.843 nan 8.290 nan 0.000 0.539 66 A N 0.344 123.132 122.820 -0.054 0.000 2.070 66 A HA 0.063 4.384 4.320 0.002 0.000 0.220 66 A C 2.063 179.635 177.584 -0.020 0.000 1.159 66 A CA 1.374 53.392 52.037 -0.032 0.000 0.656 66 A CB -0.171 18.817 19.000 -0.021 0.000 0.800 66 A HN 0.378 nan 8.150 nan 0.000 0.453 67 K N -1.345 119.056 120.400 0.002 0.000 2.410 67 K HA 0.293 4.614 4.320 0.002 0.000 0.200 67 K C 0.771 177.391 176.600 0.033 0.000 1.023 67 K CA 0.416 56.711 56.287 0.013 0.000 1.149 67 K CB 0.145 32.656 32.500 0.018 0.000 0.859 67 K HN 0.576 nan 8.250 nan 0.000 0.514 68 G N 1.647 110.447 108.800 0.001 0.000 2.148 68 G HA2 -0.205 3.756 3.960 0.002 0.000 0.203 68 G HA3 -0.205 3.756 3.960 0.002 0.000 0.203 68 G C -0.401 174.452 174.900 -0.078 0.000 0.993 68 G CA -0.484 44.604 45.100 -0.021 0.000 0.661 68 G HN 0.214 nan 8.290 nan 0.000 0.518 69 L N 1.491 122.600 121.223 -0.191 0.000 2.278 69 L HA 0.814 5.155 4.340 0.002 0.000 0.287 69 L C 0.352 176.888 176.870 -0.557 0.000 1.072 69 L CA -0.003 54.518 54.840 -0.531 0.000 0.819 69 L CB 0.766 42.255 42.059 -0.949 0.000 1.176 69 L HN 0.848 nan 8.230 nan 0.000 0.435 70 A N 4.979 127.502 122.820 -0.494 0.000 2.355 70 A HA 0.565 4.886 4.320 0.002 0.000 0.317 70 A C -1.455 175.911 177.584 -0.363 0.000 1.094 70 A CA -0.618 51.206 52.037 -0.355 0.000 0.764 70 A CB 0.385 19.299 19.000 -0.143 0.000 1.230 70 A HN 0.773 nan 8.150 nan 0.000 0.448 71 W N 2.443 123.734 121.300 -0.015 0.000 2.446 71 W HA 0.399 5.060 4.660 0.001 0.000 0.316 71 W C -0.092 176.495 176.519 0.113 0.000 1.376 71 W CA 0.321 57.696 57.345 0.050 0.000 1.300 71 W CB 0.703 30.262 29.460 0.165 0.000 1.351 71 W HN 0.774 nan 8.180 nan 0.000 0.530 72 D N 0.173 120.677 120.400 0.173 0.000 2.531 72 D HA 0.128 4.769 4.640 0.002 0.000 0.244 72 D C 0.725 176.641 176.300 -0.641 0.000 1.090 72 D CA -0.907 53.052 54.000 -0.069 0.000 0.989 72 D CB 0.762 41.605 40.800 0.072 0.000 1.433 72 D HN 0.448 nan 8.370 nan 0.000 0.492 73 E N -0.079 119.464 120.200 -1.095 0.000 2.070 73 E HA -0.329 4.022 4.350 0.002 0.000 0.197 73 E C 1.444 177.773 176.600 -0.452 0.000 1.004 73 E CA 1.658 57.300 56.400 -1.263 0.000 0.805 73 E CB 0.105 29.268 29.700 -0.894 0.000 0.744 73 E HN 0.621 nan 8.360 nan 0.000 0.451 74 E N -0.564 119.494 120.200 -0.237 0.000 2.033 74 E HA -0.284 4.067 4.350 0.002 0.000 0.199 74 E C 1.956 178.458 176.600 -0.162 0.000 1.011 74 E CA 2.007 58.303 56.400 -0.174 0.000 0.815 74 E CB -0.163 29.404 29.700 -0.222 0.000 0.755 74 E HN 0.499 nan 8.360 nan 0.000 0.451 75 H N -1.112 117.975 119.070 0.028 0.000 2.395 75 H HA -0.047 4.510 4.556 0.002 0.000 0.299 75 H C 1.709 177.064 175.328 0.046 0.000 1.070 75 H CA 1.462 57.575 56.048 0.108 0.000 1.356 75 H CB -0.354 29.468 29.762 0.099 0.000 1.401 75 H HN 0.243 nan 8.280 nan 0.000 0.524 76 F N 1.017 121.003 119.950 0.060 0.000 2.069 76 F HA -0.256 4.272 4.527 0.003 0.000 0.298 76 F C 2.117 177.852 175.800 -0.108 0.000 1.113 76 F CA 1.162 59.141 58.000 -0.035 0.000 1.214 76 F CB -0.610 38.257 39.000 -0.220 0.000 0.978 76 F HN -0.074 nan 8.300 nan 0.000 0.474 77 V N 0.671 120.563 119.914 -0.036 0.000 2.287 77 V HA -0.367 3.754 4.120 0.002 0.000 0.248 77 V C 2.326 178.303 176.094 -0.194 0.000 1.053 77 V CA 2.460 64.650 62.300 -0.184 0.000 1.027 77 V CB -0.900 30.764 31.823 -0.265 0.000 0.646 77 V HN 0.460 nan 8.190 nan 0.000 0.447 78 Q N -1.427 118.309 119.800 -0.107 0.000 2.046 78 Q HA -0.233 4.108 4.340 0.002 0.000 0.200 78 Q C 2.199 178.138 176.000 -0.103 0.000 0.975 78 Q CA 2.179 57.971 55.803 -0.019 0.000 0.836 78 Q CB -0.380 28.474 28.738 0.193 0.000 0.896 78 Q HN 0.780 nan 8.270 nan 0.000 0.428 79 Y N 1.513 121.512 120.300 -0.502 0.000 2.097 79 Y HA -0.257 4.294 4.550 0.001 0.000 0.282 79 Y C 2.164 177.853 175.900 -0.352 0.000 1.152 79 Y CA 1.700 59.448 58.100 -0.586 0.000 1.136 79 Y CB -0.435 37.532 38.460 -0.821 0.000 0.975 79 Y HN 0.025 nan 8.280 nan 0.000 0.498 80 V N -1.065 118.487 119.914 -0.602 0.000 2.759 80 V HA -0.230 3.891 4.120 0.002 0.000 0.256 80 V C 1.759 177.600 176.094 -0.420 0.000 1.080 80 V CA 2.034 63.975 62.300 -0.598 0.000 1.101 80 V CB -0.848 30.641 31.823 -0.558 0.000 0.698 80 V HN 0.552 nan 8.190 nan 0.000 0.477 81 Q N 0.072 119.679 119.800 -0.323 0.000 2.245 81 Q HA 0.050 4.391 4.340 0.002 0.000 0.201 81 Q C 0.362 176.231 176.000 -0.218 0.000 0.955 81 Q CA 1.223 56.888 55.803 -0.230 0.000 0.870 81 Q CB 0.269 28.921 28.738 -0.145 0.000 0.945 81 Q HN 0.721 nan 8.270 nan 0.000 0.461 82 D N -1.803 118.464 120.400 -0.221 0.000 2.491 82 D HA 0.119 4.760 4.640 0.002 0.000 0.232 82 D C -2.392 173.830 176.300 -0.130 0.000 1.334 82 D CA -1.336 52.573 54.000 -0.152 0.000 0.909 82 D CB 1.120 41.887 40.800 -0.055 0.000 1.513 82 D HN -0.231 nan 8.370 nan 0.000 0.514 83 P HA -0.141 nan 4.420 nan 0.000 0.215 83 P C 1.408 178.808 177.300 0.167 0.000 1.163 83 P CA 1.612 64.567 63.100 -0.241 0.000 0.894 83 P CB 0.418 31.925 31.700 -0.321 0.000 0.791 84 T N -0.607 114.009 114.554 0.103 0.000 2.708 84 T HA -0.182 4.169 4.350 0.002 0.000 0.266 84 T C 1.777 176.563 174.700 0.145 0.000 1.037 84 T CA 1.442 63.623 62.100 0.136 0.000 1.146 84 T CB -0.582 68.333 68.868 0.079 0.000 0.865 84 T HN 0.188 nan 8.240 nan 0.000 0.435 85 K N 0.037 120.506 120.400 0.115 0.000 2.032 85 K HA -0.133 4.188 4.320 0.002 0.000 0.209 85 K C 2.087 178.788 176.600 0.168 0.000 1.048 85 K CA 1.472 57.824 56.287 0.109 0.000 0.927 85 K CB -0.339 32.209 32.500 0.080 0.000 0.712 85 K HN 0.339 nan 8.250 nan 0.000 0.441 86 F N 1.513 121.529 119.950 0.111 0.000 2.102 86 F HA -0.183 4.345 4.527 0.002 0.000 0.298 86 F C 1.694 177.631 175.800 0.228 0.000 1.105 86 F CA 1.378 59.490 58.000 0.187 0.000 1.239 86 F CB -0.182 38.979 39.000 0.268 0.000 0.991 86 F HN -0.030 nan 8.300 nan 0.000 0.474 87 L N 0.240 121.648 121.223 0.309 0.000 2.046 87 L HA -0.244 4.097 4.340 0.002 0.000 0.208 87 L C 2.486 179.386 176.870 0.050 0.000 1.077 87 L CA 1.698 56.644 54.840 0.178 0.000 0.747 87 L CB -0.748 41.488 42.059 0.294 0.000 0.896 87 L HN 0.097 nan 8.230 nan 0.000 0.432 88 K N -0.253 120.182 120.400 0.059 0.000 2.009 88 K HA -0.223 4.098 4.320 0.002 0.000 0.210 88 K C 2.234 178.819 176.600 -0.025 0.000 1.049 88 K CA 1.891 58.192 56.287 0.023 0.000 0.929 88 K CB -0.292 32.228 32.500 0.033 0.000 0.714 88 K HN 0.236 nan 8.250 nan 0.000 0.440 89 E N 0.385 120.558 120.200 -0.044 0.000 2.110 89 E HA -0.224 4.127 4.350 0.002 0.000 0.193 89 E C 1.849 178.364 176.600 -0.141 0.000 0.988 89 E CA 1.212 57.566 56.400 -0.076 0.000 0.804 89 E CB -0.625 29.046 29.700 -0.048 0.000 0.745 89 E HN 0.536 nan 8.360 nan 0.000 0.458 90 Y N 1.628 121.722 120.300 -0.344 0.000 2.220 90 Y HA -0.067 4.484 4.550 0.002 0.000 0.291 90 Y C 2.725 178.498 175.900 -0.211 0.000 1.129 90 Y CA 2.590 60.470 58.100 -0.366 0.000 1.161 90 Y CB -0.333 37.710 38.460 -0.694 0.000 0.997 90 Y HN 0.445 nan 8.280 nan 0.000 0.522 91 T N -3.656 110.855 114.554 -0.072 0.000 3.043 91 T HA 0.187 4.538 4.350 0.002 0.000 0.263 91 T C 1.737 176.376 174.700 -0.102 0.000 1.094 91 T CA 0.678 62.737 62.100 -0.068 0.000 1.127 91 T CB -0.544 68.335 68.868 0.020 0.000 0.905 91 T HN 0.612 nan 8.240 nan 0.000 0.490 92 G N 1.474 110.216 108.800 -0.096 0.000 2.143 92 G HA2 -0.218 3.743 3.960 0.002 0.000 0.248 92 G HA3 -0.218 3.743 3.960 0.002 0.000 0.248 92 G C -0.271 174.604 174.900 -0.042 0.000 0.991 92 G CA 0.129 45.183 45.100 -0.077 0.000 0.689 92 G HN 0.718 nan 8.290 nan 0.000 0.522 93 D N 0.256 120.642 120.400 -0.024 0.000 2.412 93 D HA 0.681 5.322 4.640 0.002 0.000 0.224 93 D C 1.396 177.699 176.300 0.006 0.000 1.093 93 D CA 0.293 54.291 54.000 -0.004 0.000 0.850 93 D CB 0.774 41.580 40.800 0.008 0.000 1.046 93 D HN 0.340 nan 8.370 nan 0.000 0.507 94 A N 4.376 127.198 122.820 0.004 0.000 2.076 94 A HA -0.167 4.154 4.320 0.002 0.000 0.220 94 A C 1.663 179.259 177.584 0.020 0.000 1.160 94 A CA 1.259 53.302 52.037 0.010 0.000 0.653 94 A CB -0.108 18.895 19.000 0.005 0.000 0.801 94 A HN 0.578 nan 8.150 nan 0.000 0.455 95 K N -0.227 120.186 120.400 0.022 0.000 2.404 95 K HA 0.365 4.686 4.320 0.002 0.000 0.194 95 K C 0.539 177.165 176.600 0.044 0.000 1.023 95 K CA 0.235 56.540 56.287 0.030 0.000 1.094 95 K CB 0.182 32.697 32.500 0.026 0.000 0.841 95 K HN 0.401 nan 8.250 nan 0.000 0.523 96 A N 2.788 125.638 122.820 0.050 0.000 2.477 96 A HA 0.125 4.446 4.320 0.002 0.000 0.246 96 A C -0.078 177.558 177.584 0.087 0.000 1.078 96 A CA 0.264 52.345 52.037 0.073 0.000 0.770 96 A CB 0.092 19.139 19.000 0.077 0.000 1.011 96 A HN 0.240 nan 8.150 nan 0.000 0.494 97 K N 2.477 122.940 120.400 0.106 0.000 2.535 97 K HA 0.536 4.857 4.320 0.002 0.000 0.251 97 K C -0.103 176.586 176.600 0.149 0.000 0.942 97 K CA -0.288 56.066 56.287 0.112 0.000 0.798 97 K CB 1.609 34.160 32.500 0.083 0.000 1.267 97 K HN 0.865 nan 8.250 nan 0.000 0.434 98 G N 2.641 111.543 108.800 0.170 0.000 2.444 98 G HA2 0.156 4.117 3.960 0.002 0.000 0.268 98 G HA3 0.156 4.117 3.960 0.002 0.000 0.268 98 G C 0.216 175.222 174.900 0.176 0.000 1.203 98 G CA -0.554 44.676 45.100 0.217 0.000 0.835 98 G HN 0.641 nan 8.290 nan 0.000 0.543 99 K N 1.184 121.711 120.400 0.211 0.000 2.365 99 K HA 0.031 4.352 4.320 0.002 0.000 0.197 99 K C 1.219 177.911 176.600 0.154 0.000 1.042 99 K CA 0.109 56.501 56.287 0.176 0.000 0.987 99 K CB 0.035 32.662 32.500 0.212 0.000 0.779 99 K HN 0.572 nan 8.250 nan 0.000 0.484 100 M N 2.445 122.151 119.600 0.176 0.000 2.193 100 M HA -0.029 4.452 4.480 0.002 0.000 0.342 100 M C 0.941 177.291 176.300 0.083 0.000 1.413 100 M CA 0.161 55.542 55.300 0.135 0.000 1.191 100 M CB 0.758 33.460 32.600 0.171 0.000 1.633 100 M HN 0.078 nan 8.290 nan 0.000 0.458 101 T N 2.952 117.556 114.554 0.083 0.000 3.023 101 T HA 0.009 4.360 4.350 0.002 0.000 0.266 101 T C 0.403 175.132 174.700 0.048 0.000 1.093 101 T CA 0.132 62.265 62.100 0.056 0.000 1.129 101 T CB -0.213 68.689 68.868 0.057 0.000 0.899 101 T HN 0.547 nan 8.240 nan 0.000 0.491 102 F N 2.757 122.671 119.950 -0.059 0.000 2.484 102 F HA 0.456 4.984 4.527 0.001 0.000 0.360 102 F C 0.210 175.941 175.800 -0.115 0.000 1.101 102 F CA -0.741 57.213 58.000 -0.077 0.000 1.251 102 F CB 0.530 39.485 39.000 -0.075 0.000 1.132 102 F HN -0.078 nan 8.300 nan 0.000 0.570 103 K N 6.538 126.292 120.400 -1.075 0.000 2.426 103 K HA 0.356 4.677 4.320 0.002 0.000 0.254 103 K C -1.559 174.444 176.600 -0.995 0.000 0.936 103 K CA -1.142 54.681 56.287 -0.773 0.000 0.801 103 K CB 2.056 34.288 32.500 -0.446 0.000 1.139 103 K HN 0.465 nan 8.250 nan 0.000 0.424 104 L N 3.576 124.460 121.223 -0.566 0.000 2.361 104 L HA 0.151 4.492 4.340 0.002 0.000 0.278 104 L C 1.105 177.846 176.870 -0.216 0.000 1.113 104 L CA 0.962 55.630 54.840 -0.286 0.000 0.849 104 L CB 0.646 42.648 42.059 -0.095 0.000 1.155 104 L HN 0.798 nan 8.230 nan 0.000 0.452 105 K N 2.861 123.167 120.400 -0.157 0.000 2.459 105 K HA 0.126 4.447 4.320 0.002 0.000 0.193 105 K C 0.553 177.125 176.600 -0.047 0.000 1.030 105 K CA 0.713 56.938 56.287 -0.103 0.000 1.026 105 K CB -0.397 32.052 32.500 -0.084 0.000 0.809 105 K HN 0.381 nan 8.250 nan 0.000 0.504 106 K N 0.219 120.607 120.400 -0.020 0.000 2.426 106 K HA 0.243 4.564 4.320 0.002 0.000 0.254 106 K C 0.316 176.931 176.600 0.024 0.000 0.936 106 K CA -0.242 56.052 56.287 0.011 0.000 0.801 106 K CB 1.528 34.048 32.500 0.033 0.000 1.139 106 K HN 0.572 nan 8.250 nan 0.000 0.424 107 E N 2.069 122.290 120.200 0.035 0.000 2.110 107 E HA -0.190 4.161 4.350 0.002 0.000 0.193 107 E C 1.793 178.482 176.600 0.149 0.000 0.988 107 E CA 1.678 58.113 56.400 0.058 0.000 0.804 107 E CB -0.020 29.729 29.700 0.083 0.000 0.745 107 E HN 0.689 nan 8.360 nan 0.000 0.458 108 A N 1.086 123.999 122.820 0.155 0.000 1.972 108 A HA -0.212 4.109 4.320 0.002 0.000 0.219 108 A C 1.747 179.441 177.584 0.184 0.000 1.169 108 A CA 1.821 53.972 52.037 0.190 0.000 0.635 108 A CB -0.470 18.599 19.000 0.115 0.000 0.810 108 A HN 0.287 nan 8.150 nan 0.000 0.446 109 D N 0.028 120.508 120.400 0.133 0.000 2.144 109 D HA -0.011 4.630 4.640 0.002 0.000 0.200 109 D C 2.252 178.663 176.300 0.185 0.000 0.978 109 D CA 1.407 55.491 54.000 0.140 0.000 0.833 109 D CB -0.425 40.440 40.800 0.109 0.000 0.961 109 D HN 0.410 nan 8.370 nan 0.000 0.470 110 A N 0.771 123.674 122.820 0.138 0.000 1.908 110 A HA -0.231 4.090 4.320 0.002 0.000 0.218 110 A C 1.938 179.677 177.584 0.257 0.000 1.181 110 A CA 1.442 53.573 52.037 0.155 0.000 0.627 110 A CB -0.790 18.171 19.000 -0.065 0.000 0.818 110 A HN 0.330 nan 8.150 nan 0.000 0.445 111 H N -0.346 118.874 119.070 0.250 0.000 2.389 111 H HA -0.052 4.505 4.556 0.003 0.000 0.299 111 H C 1.937 177.413 175.328 0.248 0.000 1.081 111 H CA 1.517 57.710 56.048 0.241 0.000 1.345 111 H CB -0.307 29.544 29.762 0.149 0.000 1.393 111 H HN 0.673 nan 8.280 nan 0.000 0.520 112 N N 0.391 119.280 118.700 0.315 0.000 2.142 112 N HA -0.071 4.670 4.740 0.002 0.000 0.186 112 N C 1.967 177.619 175.510 0.236 0.000 1.023 112 N CA 0.646 53.831 53.050 0.225 0.000 0.852 112 N CB 0.133 38.717 38.487 0.162 0.000 0.998 112 N HN 0.176 nan 8.380 nan 0.000 0.424 113 I N 0.382 121.128 120.570 0.294 0.000 2.286 113 I HA -0.260 3.911 4.170 0.002 0.000 0.248 113 I C 2.209 178.461 176.117 0.226 0.000 1.115 113 I CA 0.918 62.422 61.300 0.340 0.000 1.392 113 I CB -0.253 38.028 38.000 0.468 0.000 1.065 113 I HN 0.465 nan 8.210 nan 0.000 0.418 114 W N 2.081 123.387 121.300 0.009 0.000 2.358 114 W HA -0.224 4.436 4.660 0.000 0.000 0.303 114 W C 2.477 178.915 176.519 -0.134 0.000 1.208 114 W CA 1.694 58.870 57.345 -0.282 0.000 1.274 114 W CB 0.019 29.319 29.460 -0.267 0.000 1.138 114 W HN 0.130 nan 8.180 nan 0.000 0.515 115 A N -0.408 122.445 122.820 0.055 0.000 1.969 115 A HA -0.266 4.055 4.320 0.002 0.000 0.218 115 A C 1.728 179.262 177.584 -0.083 0.000 1.169 115 A CA 1.602 53.629 52.037 -0.017 0.000 0.635 115 A CB -1.452 17.610 19.000 0.105 0.000 0.810 115 A HN 0.526 nan 8.150 nan 0.000 0.445 116 Y N 0.358 120.559 120.300 -0.165 0.000 2.263 116 Y HA -0.005 4.545 4.550 0.000 0.000 0.292 116 Y C 1.757 177.468 175.900 -0.315 0.000 1.130 116 Y CA 1.340 59.324 58.100 -0.193 0.000 1.179 116 Y CB -0.288 38.087 38.460 -0.142 0.000 0.998 116 Y HN 0.189 nan 8.280 nan 0.000 0.532 117 L N -0.014 120.870 121.223 -0.566 0.000 2.141 117 L HA -0.190 4.151 4.340 0.002 0.000 0.209 117 L C 2.407 178.836 176.870 -0.736 0.000 1.094 117 L CA 1.453 55.835 54.840 -0.763 0.000 0.763 117 L CB -0.461 41.124 42.059 -0.791 0.000 0.908 117 L HN 0.232 nan 8.230 nan 0.000 0.437 118 Q N -0.023 119.345 119.800 -0.719 0.000 2.369 118 Q HA -0.197 4.144 4.340 0.002 0.000 0.206 118 Q C 1.939 177.722 176.000 -0.360 0.000 0.963 118 Q CA 0.931 56.393 55.803 -0.568 0.000 0.894 118 Q CB 0.275 28.709 28.738 -0.508 0.000 0.965 118 Q HN 0.620 nan 8.270 nan 0.000 0.475 119 Q N -1.643 117.954 119.800 -0.338 0.000 2.281 119 Q HA 0.037 4.378 4.340 0.002 0.000 0.215 119 Q C 1.211 177.059 176.000 -0.254 0.000 0.867 119 Q CA 0.704 56.367 55.803 -0.233 0.000 0.940 119 Q CB 0.861 29.514 28.738 -0.141 0.000 1.111 119 Q HN 0.251 nan 8.270 nan 0.000 0.513 120 V N -4.807 114.874 119.914 -0.388 0.000 3.480 120 V HA 0.577 4.698 4.120 0.002 0.000 0.263 120 V C 1.265 177.209 176.094 -0.251 0.000 1.442 120 V CA 0.295 62.394 62.300 -0.334 0.000 1.053 120 V CB 0.742 32.261 31.823 -0.506 0.000 0.846 120 V HN 0.183 nan 8.190 nan 0.000 0.440 121 A N 0.566 123.163 122.820 -0.371 0.000 2.574 121 A HA 0.717 5.038 4.320 0.002 0.000 0.283 121 A C 0.320 177.595 177.584 -0.515 0.000 1.270 121 A CA 0.029 51.853 52.037 -0.355 0.000 0.945 121 A CB -0.018 18.727 19.000 -0.425 0.000 1.127 121 A HN 0.407 nan 8.150 nan 0.000 0.522 122 V N 0.940 120.618 119.914 -0.393 0.000 2.394 122 V HA 0.279 4.400 4.120 0.002 0.000 0.282 122 V C 0.684 176.580 176.094 -0.330 0.000 1.031 122 V CA -0.745 61.335 62.300 -0.366 0.000 0.881 122 V CB 1.300 32.972 31.823 -0.252 0.000 0.982 122 V HN 0.579 nan 8.190 nan 0.000 0.451 123 R N 4.201 124.476 120.500 -0.375 0.000 2.537 123 R HA 0.425 4.766 4.340 0.002 0.000 0.280 123 R C -1.302 174.959 176.300 -0.065 0.000 1.058 123 R CA -0.096 55.885 56.100 -0.198 0.000 1.057 123 R CB 0.881 31.082 30.300 -0.166 0.000 0.973 123 R HN 0.789 nan 8.270 nan 0.000 0.438 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 63.104 63.100 0.006 0.000 0.800 124 P CB 0.000 nan 31.700 nan 0.000 0.726