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 2qp1_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVAKAPVVV PAGVDVKING QVITIKGKNG ELTRTLNDAV EVKHADNTLT DATA SEQUENCE FGPRDGYADG WAQAGTARAL LNSMVIGVTE GFTKKLQLVG VGYRAAVKGN DATA SEQUENCE VINLSLGFSH PVDHQLPAGI TAECPTQTEI VLKGADKQVI GQVAADLRAY DATA SEQUENCE RRPEPYKGKG VRYADEVVRT KEAKKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.654 174.600 0.090 0.000 1.055 1 S CA 0.000 58.232 58.200 0.054 0.000 1.107 1 S CB 0.000 63.016 63.200 -0.307 0.000 0.593 2 R N -0.126 120.419 120.500 0.076 0.000 2.036 2 R HA -0.299 4.041 4.340 -0.000 0.000 0.114 2 R C 1.688 178.041 176.300 0.089 0.000 0.935 2 R CA 2.649 58.786 56.100 0.063 0.000 1.706 2 R CB -2.407 27.902 30.300 0.016 0.000 0.434 2 R HN 1.254 nan 8.270 nan 0.000 0.665 3 V N -1.862 118.093 119.914 0.068 0.000 2.720 3 V HA -0.013 4.107 4.120 -0.000 0.000 0.256 3 V C 1.985 178.121 176.094 0.069 0.000 1.082 3 V CA 2.339 64.669 62.300 0.050 0.000 1.101 3 V CB -0.681 31.153 31.823 0.018 0.000 0.693 3 V HN 0.598 nan 8.190 nan 0.000 0.479 4 A N 0.731 123.635 122.820 0.140 0.000 1.970 4 A HA 0.032 4.351 4.320 -0.000 0.000 0.216 4 A C 2.017 179.722 177.584 0.202 0.000 1.170 4 A CA 1.180 53.321 52.037 0.172 0.000 0.645 4 A CB -0.380 18.811 19.000 0.319 0.000 0.816 4 A HN 0.646 nan 8.150 nan 0.000 0.447 5 K N 0.677 121.215 120.400 0.231 0.000 2.745 5 K HA 0.417 4.737 4.320 -0.000 0.000 0.223 5 K C 0.161 176.844 176.600 0.138 0.000 1.057 5 K CA 0.088 56.492 56.287 0.195 0.000 1.217 5 K CB -0.008 32.622 32.500 0.216 0.000 0.993 5 K HN 0.394 nan 8.250 nan 0.000 0.478 6 A N 1.684 124.587 122.820 0.138 0.000 2.340 6 A HA 0.295 4.615 4.320 -0.000 0.000 0.268 6 A C -1.666 175.997 177.584 0.132 0.000 1.100 6 A CA -1.354 50.751 52.037 0.114 0.000 0.803 6 A CB 0.456 19.509 19.000 0.088 0.000 1.043 6 A HN 0.022 nan 8.150 nan 0.000 0.488 7 P HA -0.019 nan 4.420 nan 0.000 0.213 7 P C 0.948 178.306 177.300 0.096 0.000 1.170 7 P CA 2.031 65.178 63.100 0.079 0.000 0.893 7 P CB 0.033 31.767 31.700 0.055 0.000 0.784 8 V N -5.060 114.915 119.914 0.101 0.000 0.568 8 V HA -0.292 3.828 4.120 -0.000 0.000 0.092 8 V C 0.585 176.721 176.094 0.071 0.000 1.963 8 V CA 1.122 63.491 62.300 0.114 0.000 3.453 8 V CB -2.229 29.715 31.823 0.201 0.000 0.745 8 V HN 0.003 nan 8.190 nan 0.000 0.773 9 V N -1.283 118.665 119.914 0.056 0.000 3.524 9 V HA -0.147 3.973 4.120 -0.000 0.000 0.504 9 V C -0.265 175.855 176.094 0.042 0.000 0.682 9 V CA 0.636 62.961 62.300 0.042 0.000 2.055 9 V CB -0.402 31.441 31.823 0.034 0.000 2.484 9 V HN 1.347 nan 8.190 nan 0.000 0.508 10 V N 6.225 126.168 119.914 0.049 0.000 2.260 10 V HA 0.278 4.398 4.120 -0.000 0.000 0.263 10 V C -1.296 174.826 176.094 0.047 0.000 1.036 10 V CA -0.976 61.360 62.300 0.060 0.000 0.874 10 V CB 0.806 32.702 31.823 0.122 0.000 1.116 10 V HN 0.852 nan 8.190 nan 0.000 0.454 11 P HA 0.099 nan 4.420 nan 0.000 0.314 11 P C 0.220 177.529 177.300 0.014 0.000 1.376 11 P CA 0.266 63.376 63.100 0.017 0.000 0.821 11 P CB 0.448 32.153 31.700 0.008 0.000 1.691 12 A N -1.565 121.258 122.820 0.005 0.000 2.286 12 A HA 0.521 4.841 4.320 -0.000 0.000 0.286 12 A C 1.377 178.962 177.584 0.002 0.000 1.097 12 A CA 0.218 52.256 52.037 0.003 0.000 0.821 12 A CB -0.511 18.488 19.000 -0.002 0.000 1.076 12 A HN 0.757 nan 8.150 nan 0.000 0.490 13 G N -0.565 108.236 108.800 0.002 0.000 2.480 13 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.246 13 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.246 13 G C 0.741 175.645 174.900 0.007 0.000 1.073 13 G CA 1.074 46.175 45.100 0.001 0.000 0.643 13 G HN 2.303 nan 8.290 nan 0.000 0.525 14 V N -0.860 119.061 119.914 0.013 0.000 2.446 14 V HA 0.657 4.777 4.120 -0.000 0.000 0.276 14 V C 0.818 176.938 176.094 0.043 0.000 1.030 14 V CA 0.747 63.061 62.300 0.024 0.000 1.033 14 V CB 1.264 33.101 31.823 0.025 0.000 0.993 14 V HN 0.164 nan 8.190 nan 0.000 0.477 15 D N 2.943 123.370 120.400 0.045 0.000 2.414 15 D HA 0.215 4.855 4.640 -0.000 0.000 0.237 15 D C 0.381 176.747 176.300 0.109 0.000 0.975 15 D CA 1.118 55.157 54.000 0.064 0.000 0.917 15 D CB 0.176 41.001 40.800 0.042 0.000 1.061 15 D HN 0.616 nan 8.370 nan 0.000 0.480 16 V N 0.938 120.893 119.914 0.067 0.000 3.699 16 V HA -0.209 3.911 4.120 -0.000 0.000 0.464 16 V C -0.043 176.093 176.094 0.070 0.000 0.681 16 V CA 0.077 62.403 62.300 0.042 0.000 1.940 16 V CB -0.846 30.960 31.823 -0.029 0.000 2.368 16 V HN 0.220 nan 8.190 nan 0.000 0.496 17 K N 5.295 125.720 120.400 0.041 0.000 2.518 17 K HA 0.428 4.748 4.320 -0.000 0.000 0.244 17 K C 0.076 176.690 176.600 0.024 0.000 1.232 17 K CA -0.240 56.071 56.287 0.040 0.000 1.189 17 K CB 0.421 32.938 32.500 0.028 0.000 1.737 17 K HN 0.692 nan 8.250 nan 0.000 0.333 18 I N 2.309 122.890 120.570 0.019 0.000 2.406 18 I HA 0.136 4.306 4.170 -0.000 0.000 0.293 18 I C -1.182 174.940 176.117 0.008 0.000 1.101 18 I CA -0.229 61.066 61.300 -0.009 0.000 1.334 18 I CB 0.166 38.125 38.000 -0.067 0.000 1.421 18 I HN 0.424 nan 8.210 nan 0.000 0.513 19 N N 6.168 124.870 118.700 0.003 0.000 2.623 19 N HA 0.563 5.303 4.740 -0.000 0.000 0.256 19 N C 0.275 175.784 175.510 -0.002 0.000 1.045 19 N CA 0.359 53.411 53.050 0.004 0.000 0.863 19 N CB 1.769 40.261 38.487 0.007 0.000 1.182 19 N HN 0.909 nan 8.380 nan 0.000 0.523 20 G N 1.301 110.096 108.800 -0.008 0.000 2.779 20 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.284 20 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.284 20 G C 0.224 175.114 174.900 -0.017 0.000 1.326 20 G CA -0.165 44.928 45.100 -0.011 0.000 0.983 20 G HN 0.428 nan 8.290 nan 0.000 0.555 21 Q N 0.416 120.210 119.800 -0.011 0.000 2.159 21 Q HA 0.472 4.812 4.340 -0.000 0.000 0.217 21 Q C 0.269 176.268 176.000 -0.001 0.000 0.818 21 Q CA 0.425 56.221 55.803 -0.011 0.000 1.008 21 Q CB 1.519 30.250 28.738 -0.012 0.000 1.148 21 Q HN 0.562 nan 8.270 nan 0.000 0.491 22 V N 1.024 120.938 119.914 -0.000 0.000 2.715 22 V HA 0.593 4.713 4.120 -0.000 0.000 0.310 22 V C -0.338 175.758 176.094 0.005 0.000 1.054 22 V CA -0.832 61.471 62.300 0.006 0.000 0.928 22 V CB 2.116 33.943 31.823 0.007 0.000 1.007 22 V HN -0.008 nan 8.190 nan 0.000 0.437 23 I N 1.989 122.565 120.570 0.011 0.000 2.548 23 I HA 0.436 4.606 4.170 -0.000 0.000 0.287 23 I C -0.196 175.930 176.117 0.016 0.000 1.103 23 I CA -0.014 61.291 61.300 0.008 0.000 1.049 23 I CB 2.454 40.459 38.000 0.009 0.000 1.232 23 I HN 0.565 nan 8.210 nan 0.000 0.429 24 T N 6.696 121.259 114.554 0.016 0.000 3.053 24 T HA 0.506 4.856 4.350 -0.000 0.000 0.363 24 T C 0.024 174.738 174.700 0.023 0.000 1.239 24 T CA -0.323 61.789 62.100 0.020 0.000 1.071 24 T CB -0.242 68.637 68.868 0.019 0.000 1.089 24 T HN 0.134 nan 8.240 nan 0.000 0.527 25 I N 3.720 124.305 120.570 0.024 0.000 2.587 25 I HA 0.153 4.323 4.170 -0.000 0.000 0.284 25 I C 0.709 176.840 176.117 0.023 0.000 1.134 25 I CA 0.155 61.470 61.300 0.025 0.000 1.410 25 I CB 0.213 38.230 38.000 0.028 0.000 1.392 25 I HN 0.237 nan 8.210 nan 0.000 0.545 26 K N 5.469 125.883 120.400 0.023 0.000 2.123 26 K HA 0.860 5.180 4.320 -0.000 0.000 0.259 26 K C -0.435 176.172 176.600 0.011 0.000 0.960 26 K CA -0.469 55.828 56.287 0.017 0.000 0.872 26 K CB 1.749 34.260 32.500 0.018 0.000 1.079 26 K HN 0.794 nan 8.250 nan 0.000 0.440 27 G N 2.441 111.244 108.800 0.005 0.000 2.361 27 G HA2 0.091 4.051 3.960 -0.000 0.000 0.299 27 G HA3 0.091 4.051 3.960 -0.000 0.000 0.299 27 G C -1.435 173.460 174.900 -0.008 0.000 1.544 27 G CA -0.845 44.253 45.100 -0.003 0.000 0.860 27 G HN 0.760 nan 8.290 nan 0.000 0.610 28 K N 0.501 120.894 120.400 -0.012 0.000 2.402 28 K HA 0.279 4.599 4.320 -0.000 0.000 0.265 28 K C 1.123 177.711 176.600 -0.021 0.000 0.978 28 K CA 1.019 57.297 56.287 -0.015 0.000 0.913 28 K CB 0.509 32.999 32.500 -0.017 0.000 0.954 28 K HN 1.177 nan 8.250 nan 0.000 0.511 29 N N 0.008 118.697 118.700 -0.018 0.000 3.078 29 N HA -0.211 4.529 4.740 -0.000 0.000 0.221 29 N C 0.098 175.601 175.510 -0.011 0.000 0.163 29 N CA 2.450 55.488 53.050 -0.020 0.000 3.866 29 N CB -1.783 36.680 38.487 -0.039 0.000 1.005 29 N HN 0.910 nan 8.380 nan 0.000 0.246 30 G N 0.464 109.255 108.800 -0.015 0.000 2.621 30 G HA2 0.342 4.302 3.960 -0.000 0.000 0.306 30 G HA3 0.342 4.302 3.960 -0.000 0.000 0.306 30 G C -0.488 174.418 174.900 0.009 0.000 0.893 30 G CA -0.107 44.995 45.100 0.003 0.000 1.486 30 G HN 0.441 nan 8.290 nan 0.000 0.477 31 E N 2.171 122.379 120.200 0.013 0.000 2.127 31 E HA 0.262 4.612 4.350 -0.000 0.000 0.295 31 E C 0.890 177.499 176.600 0.016 0.000 1.155 31 E CA 0.186 56.593 56.400 0.012 0.000 1.201 31 E CB -0.765 28.941 29.700 0.011 0.000 1.083 31 E HN 0.540 nan 8.360 nan 0.000 0.472 32 L N 0.152 121.385 121.223 0.017 0.000 0.586 32 L HA -0.246 4.094 4.340 -0.000 0.000 0.356 32 L C -0.365 176.521 176.870 0.026 0.000 1.004 32 L CA 0.875 55.727 54.840 0.020 0.000 1.223 32 L CB -0.784 41.285 42.059 0.017 0.000 0.012 32 L HN 0.503 nan 8.230 nan 0.000 0.092 33 T N -0.518 114.053 114.554 0.028 0.000 3.293 33 T HA 0.685 5.035 4.350 -0.000 0.000 0.320 33 T C -0.940 173.777 174.700 0.029 0.000 0.995 33 T CA -1.298 60.822 62.100 0.033 0.000 1.041 33 T CB 1.911 70.807 68.868 0.046 0.000 1.058 33 T HN 0.679 nan 8.240 nan 0.000 0.453 34 R N 1.826 122.340 120.500 0.024 0.000 2.589 34 R HA 0.890 5.230 4.340 -0.000 0.000 0.293 34 R C -0.893 175.419 176.300 0.020 0.000 0.963 34 R CA -0.737 55.375 56.100 0.021 0.000 0.905 34 R CB 1.053 31.364 30.300 0.017 0.000 1.144 34 R HN 0.693 nan 8.270 nan 0.000 0.459 35 T N 1.873 116.439 114.554 0.020 0.000 2.843 35 T HA 0.529 4.879 4.350 -0.000 0.000 0.302 35 T C -0.781 173.928 174.700 0.016 0.000 1.232 35 T CA -0.762 61.348 62.100 0.017 0.000 1.009 35 T CB 1.583 70.462 68.868 0.018 0.000 1.254 35 T HN 0.200 nan 8.240 nan 0.000 0.504 36 L N 1.980 123.209 121.223 0.011 0.000 2.303 36 L HA 0.673 5.013 4.340 -0.000 0.000 0.266 36 L C 0.202 177.075 176.870 0.004 0.000 1.011 36 L CA -0.827 54.018 54.840 0.008 0.000 0.818 36 L CB 1.719 43.782 42.059 0.007 0.000 1.326 36 L HN 0.656 nan 8.230 nan 0.000 0.435 37 N N 0.301 119.000 118.700 -0.002 0.000 3.364 37 N HA 0.459 5.199 4.740 -0.000 0.000 0.337 37 N C -0.142 175.349 175.510 -0.031 0.000 1.448 37 N CA -0.045 52.995 53.050 -0.017 0.000 0.645 37 N CB 1.315 39.792 38.487 -0.017 0.000 1.938 37 N HN 0.723 nan 8.380 nan 0.000 0.541 38 D N -2.347 118.006 120.400 -0.078 0.000 1.149 38 D HA 0.032 4.672 4.640 -0.000 0.000 0.854 38 D C 0.093 176.190 176.300 -0.338 0.000 0.417 38 D CA 0.239 54.180 54.000 -0.099 0.000 1.373 38 D CB -0.023 40.763 40.800 -0.023 0.000 1.015 38 D HN 0.401 nan 8.370 nan 0.000 0.406 39 A N 1.067 123.636 122.820 -0.419 0.000 2.701 39 A HA 0.500 4.820 4.320 -0.000 0.000 0.241 39 A C 0.308 177.678 177.584 -0.356 0.000 1.231 39 A CA 0.081 51.688 52.037 -0.717 0.000 1.003 39 A CB 0.768 19.172 19.000 -0.993 0.000 1.281 39 A HN 0.090 nan 8.150 nan 0.000 0.600 40 V N 0.704 120.502 119.914 -0.194 0.000 2.775 40 V HA 0.264 4.384 4.120 -0.000 0.000 0.299 40 V C 0.538 176.590 176.094 -0.070 0.000 1.062 40 V CA -0.018 62.236 62.300 -0.076 0.000 1.063 40 V CB 1.251 33.097 31.823 0.038 0.000 0.994 40 V HN 0.434 nan 8.190 nan 0.000 0.483 41 E N 2.214 122.382 120.200 -0.053 0.000 2.674 41 E HA 0.258 4.608 4.350 -0.000 0.000 0.240 41 E C -0.479 176.018 176.600 -0.171 0.000 1.213 41 E CA -0.189 56.146 56.400 -0.108 0.000 1.357 41 E CB 0.975 30.593 29.700 -0.138 0.000 1.467 41 E HN 0.542 nan 8.360 nan 0.000 0.448 42 V N 2.607 122.417 119.914 -0.173 0.000 2.485 42 V HA 0.139 4.259 4.120 -0.000 0.000 0.287 42 V C -0.484 175.378 176.094 -0.386 0.000 1.022 42 V CA 0.618 62.631 62.300 -0.477 0.000 1.067 42 V CB 0.181 31.874 31.823 -0.217 0.000 0.967 42 V HN 0.365 nan 8.190 nan 0.000 0.479 43 K N 4.924 125.036 120.400 -0.480 0.000 2.466 43 K HA 0.459 4.779 4.320 -0.000 0.000 0.260 43 K C 0.055 176.491 176.600 -0.273 0.000 1.011 43 K CA -0.992 55.129 56.287 -0.278 0.000 0.871 43 K CB 1.711 34.099 32.500 -0.186 0.000 1.404 43 K HN 0.627 nan 8.250 nan 0.000 0.450 44 H N 0.357 119.338 119.070 -0.149 0.000 2.355 44 H HA 0.116 4.672 4.556 -0.000 0.000 0.312 44 H C 1.238 176.512 175.328 -0.090 0.000 1.051 44 H CA 1.925 57.906 56.048 -0.111 0.000 1.389 44 H CB 0.675 30.391 29.762 -0.077 0.000 1.455 44 H HN 0.842 nan 8.280 nan 0.000 0.575 45 A N 0.351 123.217 122.820 0.077 0.000 1.293 45 A HA -0.395 3.925 4.320 -0.000 0.000 0.322 45 A C 1.032 178.624 177.584 0.014 0.000 1.764 45 A CA 2.940 54.988 52.037 0.019 0.000 1.092 45 A CB -1.755 17.243 19.000 -0.004 0.000 1.471 45 A HN 0.601 nan 8.150 nan 0.000 0.722 46 D N -2.087 118.332 120.400 0.033 0.000 3.612 46 D HA 0.385 5.025 4.640 -0.000 0.000 0.152 46 D C 0.245 176.567 176.300 0.036 0.000 1.365 46 D CA 0.224 54.229 54.000 0.008 0.000 1.440 46 D CB -0.577 40.225 40.800 0.003 0.000 1.533 46 D HN 0.761 nan 8.370 nan 0.000 0.347 47 N N -0.224 118.497 118.700 0.035 0.000 2.376 47 N HA 0.251 4.991 4.740 -0.000 0.000 0.249 47 N C -0.621 174.928 175.510 0.065 0.000 1.140 47 N CA -0.202 52.878 53.050 0.050 0.000 0.870 47 N CB 0.296 38.796 38.487 0.022 0.000 1.124 47 N HN 0.516 nan 8.380 nan 0.000 0.505 48 T N -3.682 110.918 114.554 0.077 0.000 2.696 48 T HA 0.611 4.961 4.350 -0.000 0.000 0.291 48 T C -1.202 173.495 174.700 -0.004 0.000 1.095 48 T CA -0.958 61.166 62.100 0.040 0.000 1.026 48 T CB 1.289 70.171 68.868 0.024 0.000 1.390 48 T HN -0.018 nan 8.240 nan 0.000 0.513 49 L N 1.159 122.347 121.223 -0.059 0.000 2.385 49 L HA 0.696 5.036 4.340 -0.000 0.000 0.273 49 L C -0.173 176.514 176.870 -0.304 0.000 0.990 49 L CA -0.051 54.652 54.840 -0.229 0.000 0.821 49 L CB 2.144 44.094 42.059 -0.182 0.000 1.279 49 L HN 1.055 nan 8.230 nan 0.000 0.412 50 T N 3.315 117.571 114.554 -0.497 0.000 2.943 50 T HA 0.709 5.059 4.350 -0.000 0.000 0.284 50 T C -1.089 173.118 174.700 -0.822 0.000 1.015 50 T CA -0.189 61.660 62.100 -0.418 0.000 1.042 50 T CB 0.964 69.686 68.868 -0.244 0.000 1.055 50 T HN 0.211 nan 8.240 nan 0.000 0.500 51 F N 0.301 120.206 119.950 -0.075 0.000 2.630 51 F HA 0.614 5.141 4.527 -0.000 0.000 0.325 51 F C 0.385 176.089 175.800 -0.160 0.000 1.184 51 F CA -0.652 57.287 58.000 -0.102 0.000 1.011 51 F CB 2.136 41.093 39.000 -0.071 0.000 1.268 51 F HN 0.892 nan 8.300 nan 0.000 0.480 52 G N 2.432 111.194 108.800 -0.065 0.000 2.690 52 G HA2 0.735 4.695 3.960 -0.000 0.000 0.291 52 G HA3 0.735 4.695 3.960 -0.000 0.000 0.291 52 G C -3.428 171.271 174.900 -0.335 0.000 1.403 52 G CA -2.037 42.898 45.100 -0.276 0.000 0.864 52 G HN 0.174 nan 8.290 nan 0.000 0.480 53 P HA 0.241 nan 4.420 nan 0.000 0.272 53 P C -0.417 176.726 177.300 -0.263 0.000 1.223 53 P CA -0.334 62.500 63.100 -0.443 0.000 0.784 53 P CB 0.575 31.860 31.700 -0.692 0.000 0.923 54 R N 2.382 122.756 120.500 -0.211 0.000 2.265 54 R HA 0.176 4.516 4.340 -0.000 0.000 0.319 54 R C -0.455 175.881 176.300 0.059 0.000 1.006 54 R CA -0.431 55.583 56.100 -0.143 0.000 0.880 54 R CB 0.361 30.425 30.300 -0.393 0.000 1.077 54 R HN 0.500 nan 8.270 nan 0.000 0.454 55 D N 1.829 122.265 120.400 0.060 0.000 2.479 55 D HA 0.046 4.686 4.640 -0.000 0.000 0.257 55 D C 1.023 177.428 176.300 0.175 0.000 1.230 55 D CA 1.166 55.223 54.000 0.095 0.000 0.912 55 D CB 0.530 41.361 40.800 0.053 0.000 1.130 55 D HN 0.826 nan 8.370 nan 0.000 0.515 56 G N 2.473 111.366 108.800 0.156 0.000 2.173 56 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.174 56 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.174 56 G C -0.619 174.277 174.900 -0.007 0.000 1.025 56 G CA -0.614 44.530 45.100 0.072 0.000 0.706 56 G HN 0.439 nan 8.290 nan 0.000 0.499 57 Y N -0.500 119.809 120.300 0.016 0.000 2.349 57 Y HA 0.587 5.137 4.550 -0.000 0.000 0.324 57 Y C 1.242 177.167 175.900 0.043 0.000 1.005 57 Y CA -0.014 58.099 58.100 0.022 0.000 1.240 57 Y CB 1.485 39.951 38.460 0.010 0.000 1.117 57 Y HN 0.260 nan 8.280 nan 0.000 0.463 58 A N 1.614 124.501 122.820 0.111 0.000 1.940 58 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 58 A C 1.730 179.398 177.584 0.140 0.000 1.176 58 A CA 2.099 54.198 52.037 0.103 0.000 0.631 58 A CB -0.290 18.741 19.000 0.051 0.000 0.814 58 A HN 0.801 nan 8.150 nan 0.000 0.446 59 D N -0.023 120.475 120.400 0.164 0.000 2.336 59 D HA 0.136 4.776 4.640 -0.000 0.000 0.229 59 D C 0.965 177.369 176.300 0.173 0.000 1.061 59 D CA 0.546 54.639 54.000 0.155 0.000 0.875 59 D CB -0.872 40.016 40.800 0.146 0.000 0.904 59 D HN 0.301 nan 8.370 nan 0.000 0.525 60 G N -0.617 108.306 108.800 0.205 0.000 2.744 60 G HA2 0.087 4.047 3.960 -0.000 0.000 0.257 60 G HA3 0.087 4.047 3.960 -0.000 0.000 0.257 60 G C 0.139 175.180 174.900 0.235 0.000 1.244 60 G CA 0.204 45.393 45.100 0.149 0.000 0.916 60 G HN 0.335 nan 8.290 nan 0.000 0.564 61 W N -1.674 119.641 121.300 0.025 0.000 1.739 61 W HA -0.371 4.289 4.660 -0.000 0.000 0.293 61 W C 2.600 179.122 176.519 0.005 0.000 1.858 61 W CA 2.912 60.268 57.345 0.018 0.000 2.194 61 W CB -1.618 27.855 29.460 0.021 0.000 0.951 61 W HN 0.830 nan 8.180 nan 0.000 0.448 62 A N -1.109 121.896 122.820 0.308 0.000 1.958 62 A HA -0.329 3.991 4.320 -0.000 0.000 0.221 62 A C 1.590 179.227 177.584 0.089 0.000 1.178 62 A CA 2.654 54.786 52.037 0.159 0.000 0.642 62 A CB -0.813 18.255 19.000 0.113 0.000 0.816 62 A HN 0.562 nan 8.150 nan 0.000 0.453 63 Q N -0.755 119.091 119.800 0.075 0.000 2.167 63 Q HA 0.063 4.403 4.340 -0.000 0.000 0.202 63 Q C 2.166 178.154 176.000 -0.021 0.000 0.970 63 Q CA 1.670 57.483 55.803 0.017 0.000 0.855 63 Q CB -0.545 28.195 28.738 0.003 0.000 0.911 63 Q HN 0.639 nan 8.270 nan 0.000 0.438 64 A N -0.673 122.139 122.820 -0.013 0.000 1.854 64 A HA 0.044 4.364 4.320 -0.000 0.000 0.214 64 A C 2.252 179.786 177.584 -0.084 0.000 1.192 64 A CA 1.395 53.408 52.037 -0.040 0.000 0.611 64 A CB -1.288 17.683 19.000 -0.048 0.000 0.832 64 A HN 0.467 nan 8.150 nan 0.000 0.442 65 G N -1.178 107.623 108.800 0.001 0.000 2.476 65 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 65 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 65 G C 1.684 176.529 174.900 -0.091 0.000 1.164 65 G CA 1.862 46.948 45.100 -0.023 0.000 0.768 65 G HN 0.489 nan 8.290 nan 0.000 0.560 66 T N 0.537 115.056 114.554 -0.058 0.000 2.929 66 T HA 0.134 4.484 4.350 -0.000 0.000 0.271 66 T C 2.337 176.965 174.700 -0.121 0.000 1.085 66 T CA 1.916 63.974 62.100 -0.068 0.000 1.125 66 T CB -0.291 68.556 68.868 -0.034 0.000 0.874 66 T HN 0.335 nan 8.240 nan 0.000 0.494 67 A N 0.347 123.061 122.820 -0.178 0.000 2.169 67 A HA 0.312 4.632 4.320 -0.000 0.000 0.210 67 A C 2.285 179.536 177.584 -0.555 0.000 1.168 67 A CA 0.022 51.910 52.037 -0.249 0.000 0.813 67 A CB -0.268 18.634 19.000 -0.164 0.000 0.861 67 A HN 0.235 nan 8.150 nan 0.000 0.481 68 R N 0.588 120.693 120.500 -0.657 0.000 2.078 68 R HA -0.060 4.280 4.340 -0.000 0.000 0.224 68 R C 2.322 178.304 176.300 -0.530 0.000 1.149 68 R CA 1.802 57.306 56.100 -0.992 0.000 0.916 68 R CB -1.053 28.947 30.300 -0.500 0.000 0.821 68 R HN 0.383 nan 8.270 nan 0.000 0.434 69 A N 2.205 124.868 122.820 -0.261 0.000 1.986 69 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 69 A C 2.256 179.775 177.584 -0.108 0.000 1.171 69 A CA 1.289 53.249 52.037 -0.128 0.000 0.640 69 A CB -0.711 18.245 19.000 -0.075 0.000 0.811 69 A HN 0.396 nan 8.150 nan 0.000 0.451 70 L N -0.567 120.568 121.223 -0.147 0.000 2.043 70 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 70 L C 2.304 179.139 176.870 -0.059 0.000 1.075 70 L CA 1.885 56.668 54.840 -0.095 0.000 0.752 70 L CB -0.786 41.208 42.059 -0.109 0.000 0.891 70 L HN 0.321 nan 8.230 nan 0.000 0.432 71 L N -0.127 121.034 121.223 -0.104 0.000 2.044 71 L HA -0.201 4.139 4.340 -0.000 0.000 0.205 71 L C 2.447 179.345 176.870 0.047 0.000 1.075 71 L CA 1.696 56.545 54.840 0.015 0.000 0.747 71 L CB -1.546 40.606 42.059 0.155 0.000 0.903 71 L HN 0.483 nan 8.230 nan 0.000 0.435 72 N N 0.432 119.143 118.700 0.019 0.000 2.094 72 N HA -0.231 4.509 4.740 -0.000 0.000 0.191 72 N C 1.907 177.457 175.510 0.066 0.000 1.023 72 N CA 2.145 55.223 53.050 0.048 0.000 0.857 72 N CB 0.138 38.642 38.487 0.027 0.000 1.013 72 N HN 0.419 nan 8.380 nan 0.000 0.426 73 S N 0.749 116.499 115.700 0.085 0.000 2.374 73 S HA -0.186 4.284 4.470 -0.000 0.000 0.227 73 S C 2.290 177.040 174.600 0.250 0.000 1.037 73 S CA 1.473 59.795 58.200 0.203 0.000 1.024 73 S CB -0.563 62.733 63.200 0.159 0.000 0.861 73 S HN 0.366 nan 8.310 nan 0.000 0.456 74 M N 1.061 120.749 119.600 0.147 0.000 2.073 74 M HA -0.094 4.386 4.480 -0.000 0.000 0.258 74 M C 2.368 178.708 176.300 0.068 0.000 1.070 74 M CA 1.744 57.118 55.300 0.123 0.000 1.103 74 M CB -0.970 31.677 32.600 0.078 0.000 1.321 74 M HN 0.243 nan 8.290 nan 0.000 0.405 75 V N 1.016 120.956 119.914 0.043 0.000 2.282 75 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 75 V C 2.371 178.429 176.094 -0.060 0.000 1.057 75 V CA 1.629 63.931 62.300 0.003 0.000 1.032 75 V CB -0.821 31.011 31.823 0.016 0.000 0.645 75 V HN 0.415 nan 8.190 nan 0.000 0.447 76 I N 1.207 121.728 120.570 -0.082 0.000 2.335 76 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 76 I C 2.549 178.362 176.117 -0.506 0.000 1.129 76 I CA 1.987 63.139 61.300 -0.245 0.000 1.402 76 I CB -2.162 35.708 38.000 -0.216 0.000 1.069 76 I HN 0.394 nan 8.210 nan 0.000 0.424 77 G N 1.459 110.012 108.800 -0.412 0.000 2.394 77 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.214 77 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.214 77 G C 1.548 176.340 174.900 -0.180 0.000 1.176 77 G CA 1.063 45.939 45.100 -0.373 0.000 0.786 77 G HN 0.410 nan 8.290 nan 0.000 0.533 78 V N -1.206 118.653 119.914 -0.092 0.000 3.592 78 V HA 0.238 4.358 4.120 -0.000 0.000 0.272 78 V C 1.421 177.472 176.094 -0.073 0.000 1.228 78 V CA 1.370 63.636 62.300 -0.056 0.000 1.173 78 V CB -0.616 31.195 31.823 -0.019 0.000 0.873 78 V HN 0.198 nan 8.190 nan 0.000 0.476 79 T N -0.475 114.007 114.554 -0.121 0.000 2.709 79 T HA 0.214 4.564 4.350 -0.000 0.000 0.174 79 T C 1.334 175.956 174.700 -0.130 0.000 0.774 79 T CA 0.247 62.283 62.100 -0.107 0.000 1.309 79 T CB 0.075 68.883 68.868 -0.100 0.000 2.586 79 T HN 0.270 nan 8.240 nan 0.000 0.401 80 E N 0.986 121.087 120.200 -0.166 0.000 2.208 80 E HA 0.203 4.553 4.350 -0.000 0.000 0.193 80 E C 1.289 177.766 176.600 -0.205 0.000 0.988 80 E CA 0.978 57.284 56.400 -0.157 0.000 0.828 80 E CB -0.350 29.263 29.700 -0.144 0.000 0.763 80 E HN 0.709 nan 8.360 nan 0.000 0.478 81 G N 0.248 108.837 108.800 -0.352 0.000 2.466 81 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 81 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 81 G C -0.714 173.785 174.900 -0.669 0.000 1.237 81 G CA -0.331 44.534 45.100 -0.392 0.000 0.954 81 G HN 0.104 nan 8.290 nan 0.000 0.580 82 F N 0.619 120.558 119.950 -0.018 0.000 2.613 82 F HA 0.676 5.203 4.527 -0.000 0.000 0.310 82 F C 1.165 176.949 175.800 -0.027 0.000 1.085 82 F CA 0.152 58.137 58.000 -0.024 0.000 0.945 82 F CB 1.835 40.819 39.000 -0.027 0.000 1.298 82 F HN 0.979 nan 8.300 nan 0.000 0.455 83 T N -0.873 113.803 114.554 0.204 0.000 2.889 83 T HA 0.471 4.821 4.350 -0.000 0.000 0.340 83 T C 0.331 175.059 174.700 0.047 0.000 1.145 83 T CA 0.457 62.607 62.100 0.084 0.000 0.986 83 T CB 1.026 69.923 68.868 0.048 0.000 1.461 83 T HN 0.786 nan 8.240 nan 0.000 0.541 84 K N -1.311 119.093 120.400 0.006 0.000 3.108 84 K HA 0.026 4.346 4.320 -0.000 0.000 0.270 84 K C -0.818 175.773 176.600 -0.014 0.000 2.640 84 K CA 0.053 56.332 56.287 -0.014 0.000 1.551 84 K CB -0.886 31.623 32.500 0.015 0.000 2.885 84 K HN 0.856 nan 8.250 nan 0.000 0.433 85 K N 3.264 123.673 120.400 0.015 0.000 5.307 85 K HA -0.198 4.122 4.320 -0.000 0.000 0.461 85 K C -0.836 175.807 176.600 0.071 0.000 1.070 85 K CA 0.804 57.110 56.287 0.032 0.000 1.173 85 K CB -1.448 31.064 32.500 0.020 0.000 1.918 85 K HN 0.487 nan 8.250 nan 0.000 0.321 86 L N 3.294 124.572 121.223 0.091 0.000 2.457 86 L HA 0.196 4.536 4.340 -0.000 0.000 0.266 86 L C -0.091 176.834 176.870 0.091 0.000 0.979 86 L CA -0.548 54.379 54.840 0.145 0.000 0.857 86 L CB 1.495 43.666 42.059 0.187 0.000 1.213 86 L HN 0.781 nan 8.230 nan 0.000 0.418 87 Q N 4.228 124.078 119.800 0.083 0.000 2.274 87 Q HA 0.694 5.034 4.340 -0.000 0.000 0.260 87 Q C -1.219 174.811 176.000 0.050 0.000 0.974 87 Q CA -0.964 54.871 55.803 0.054 0.000 0.876 87 Q CB 2.589 31.352 28.738 0.042 0.000 1.297 87 Q HN 0.529 nan 8.270 nan 0.000 0.446 88 L N -0.035 121.215 121.223 0.044 0.000 2.319 88 L HA 0.807 5.147 4.340 -0.000 0.000 0.267 88 L C -0.485 176.395 176.870 0.016 0.000 1.011 88 L CA -0.786 54.088 54.840 0.057 0.000 0.818 88 L CB 1.341 43.461 42.059 0.101 0.000 1.316 88 L HN 0.566 nan 8.230 nan 0.000 0.432 89 V N -0.235 119.670 119.914 -0.014 0.000 6.597 89 V HA 0.915 5.035 4.120 -0.000 0.000 0.271 89 V C 1.149 176.969 176.094 -0.457 0.000 1.646 89 V CA 0.041 62.256 62.300 -0.141 0.000 0.583 89 V CB -0.257 31.503 31.823 -0.105 0.000 1.516 89 V HN 1.400 nan 8.190 nan 0.000 0.369 90 G N -0.497 107.895 108.800 -0.680 0.000 2.692 90 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.248 90 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.248 90 G C 0.275 174.674 174.900 -0.835 0.000 1.340 90 G CA 0.688 44.931 45.100 -1.429 0.000 0.896 90 G HN 1.572 nan 8.290 nan 0.000 0.570 91 V N -2.275 117.258 119.914 -0.634 0.000 3.613 91 V HA 0.713 4.833 4.120 -0.000 0.000 0.181 91 V C 2.642 178.768 176.094 0.052 0.000 1.225 91 V CA 1.615 63.833 62.300 -0.136 0.000 1.450 91 V CB -0.738 31.087 31.823 0.003 0.000 1.447 91 V HN 2.201 nan 8.190 nan 0.000 0.460 92 G N -1.611 107.302 108.800 0.189 0.000 3.135 92 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.208 92 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.208 92 G C 0.873 175.941 174.900 0.279 0.000 1.212 92 G CA 0.289 45.501 45.100 0.187 0.000 0.928 92 G HN 0.704 nan 8.290 nan 0.000 0.500 93 Y N 0.827 121.139 120.300 0.020 0.000 2.114 93 Y HA -0.173 4.377 4.550 -0.000 0.000 0.284 93 Y C 2.192 178.088 175.900 -0.007 0.000 1.143 93 Y CA 0.541 58.648 58.100 0.012 0.000 1.135 93 Y CB -0.080 38.389 38.460 0.016 0.000 0.980 93 Y HN 0.319 nan 8.280 nan 0.000 0.499 94 R N 0.230 120.836 120.500 0.177 0.000 3.446 94 R HA -0.241 4.099 4.340 -0.000 0.000 0.615 94 R C -0.215 176.115 176.300 0.051 0.000 0.241 94 R CA 0.845 56.995 56.100 0.083 0.000 1.893 94 R CB -1.592 28.742 30.300 0.056 0.000 0.853 94 R HN 0.315 nan 8.270 nan 0.000 0.626 95 A N -1.274 121.558 122.820 0.020 0.000 4.208 95 A HA 0.906 5.226 4.320 -0.000 0.000 0.243 95 A C -0.231 177.344 177.584 -0.015 0.000 0.946 95 A CA 0.405 52.439 52.037 -0.006 0.000 0.652 95 A CB 0.455 19.453 19.000 -0.004 0.000 1.617 95 A HN 1.556 nan 8.150 nan 0.000 0.824 96 A N -2.995 119.812 122.820 -0.021 0.000 2.597 96 A HA 0.528 4.848 4.320 -0.000 0.000 0.117 96 A C -0.234 177.337 177.584 -0.023 0.000 1.465 96 A CA 0.931 52.956 52.037 -0.021 0.000 2.326 96 A CB -0.740 18.243 19.000 -0.028 0.000 2.358 96 A HN 2.148 nan 8.150 nan 0.000 1.040 97 V N 1.157 121.051 119.914 -0.034 0.000 3.677 97 V HA -0.139 3.981 4.120 -0.000 0.000 0.479 97 V C -0.379 175.698 176.094 -0.027 0.000 0.682 97 V CA 1.685 63.964 62.300 -0.035 0.000 1.977 97 V CB -1.662 30.144 31.823 -0.029 0.000 2.402 97 V HN 0.736 nan 8.190 nan 0.000 0.501 98 K N 3.196 123.578 120.400 -0.029 0.000 3.271 98 K HA 0.567 4.887 4.320 -0.000 0.000 0.192 98 K C 0.999 177.586 176.600 -0.023 0.000 1.108 98 K CA 0.164 56.438 56.287 -0.021 0.000 0.902 98 K CB 1.291 33.781 32.500 -0.017 0.000 0.889 98 K HN 1.267 nan 8.250 nan 0.000 0.520 99 G N 1.937 110.722 108.800 -0.026 0.000 2.604 99 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.205 99 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.205 99 G C 0.466 175.344 174.900 -0.036 0.000 1.186 99 G CA 0.347 45.432 45.100 -0.025 0.000 0.753 99 G HN 0.484 nan 8.290 nan 0.000 0.526 100 N N -1.110 117.561 118.700 -0.047 0.000 1.848 100 N HA 0.048 4.788 4.740 -0.000 0.000 0.236 100 N C 0.346 175.800 175.510 -0.094 0.000 1.427 100 N CA 1.115 54.123 53.050 -0.071 0.000 0.732 100 N CB -0.207 38.244 38.487 -0.061 0.000 1.067 100 N HN 1.370 nan 8.380 nan 0.000 0.540 101 V N 1.210 121.084 119.914 -0.066 0.000 2.247 101 V HA 0.554 4.674 4.120 -0.000 0.000 0.262 101 V C 0.540 176.598 176.094 -0.058 0.000 1.096 101 V CA -0.899 61.365 62.300 -0.060 0.000 0.895 101 V CB -0.211 31.595 31.823 -0.029 0.000 1.141 101 V HN 0.087 nan 8.190 nan 0.000 0.478 102 I N 3.816 124.337 120.570 -0.083 0.000 2.705 102 I HA 0.020 4.190 4.170 -0.000 0.000 0.291 102 I C 1.192 177.264 176.117 -0.076 0.000 1.146 102 I CA 0.410 61.663 61.300 -0.078 0.000 1.383 102 I CB -0.269 37.673 38.000 -0.096 0.000 1.454 102 I HN 0.667 nan 8.210 nan 0.000 0.581 103 N N 8.555 127.222 118.700 -0.055 0.000 2.454 103 N HA 0.072 4.812 4.740 -0.000 0.000 0.285 103 N C -0.598 174.869 175.510 -0.072 0.000 1.233 103 N CA 0.062 53.081 53.050 -0.051 0.000 1.036 103 N CB 0.282 38.753 38.487 -0.027 0.000 1.423 103 N HN 0.552 nan 8.380 nan 0.000 0.495 104 L N 1.474 122.624 121.223 -0.122 0.000 2.379 104 L HA 0.298 4.638 4.340 -0.000 0.000 0.269 104 L C 0.412 177.185 176.870 -0.162 0.000 1.084 104 L CA -0.500 54.248 54.840 -0.153 0.000 0.802 104 L CB 1.498 43.405 42.059 -0.253 0.000 1.175 104 L HN 0.293 nan 8.230 nan 0.000 0.448 105 S N 3.070 118.689 115.700 -0.135 0.000 2.385 105 S HA 0.390 4.860 4.470 -0.000 0.000 0.191 105 S C -0.669 173.852 174.600 -0.133 0.000 1.196 105 S CA -0.577 57.548 58.200 -0.126 0.000 1.178 105 S CB 0.411 63.583 63.200 -0.045 0.000 1.258 105 S HN 0.425 nan 8.310 nan 0.000 0.430 106 L N 1.075 122.127 121.223 -0.286 0.000 2.321 106 L HA 0.773 5.113 4.340 -0.000 0.000 0.272 106 L C 1.289 177.867 176.870 -0.487 0.000 1.050 106 L CA -0.752 53.670 54.840 -0.697 0.000 0.893 106 L CB 0.043 41.555 42.059 -0.911 0.000 1.272 106 L HN 0.658 nan 8.230 nan 0.000 0.435 107 G N 1.442 110.093 108.800 -0.248 0.000 2.674 107 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.236 107 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.236 107 G C 0.275 175.218 174.900 0.072 0.000 1.178 107 G CA 0.124 45.215 45.100 -0.014 0.000 0.721 107 G HN 0.403 nan 8.290 nan 0.000 0.515 108 F N 2.416 122.264 119.950 -0.169 0.000 2.642 108 F HA 0.273 4.800 4.527 -0.000 0.000 0.371 108 F C 2.017 177.797 175.800 -0.034 0.000 1.120 108 F CA 0.594 58.521 58.000 -0.121 0.000 1.331 108 F CB 0.675 39.500 39.000 -0.291 0.000 1.044 108 F HN 0.334 nan 8.300 nan 0.000 0.594 109 S N 2.868 118.706 115.700 0.230 0.000 2.954 109 S HA 0.051 4.521 4.470 -0.000 0.000 0.234 109 S C -0.139 174.674 174.600 0.356 0.000 0.978 109 S CA 0.401 58.738 58.200 0.228 0.000 1.045 109 S CB -1.326 61.962 63.200 0.148 0.000 0.807 109 S HN 0.804 nan 8.310 nan 0.000 0.508 110 H N -3.558 115.588 119.070 0.127 0.000 2.921 110 H HA 0.445 5.001 4.556 -0.000 0.000 0.287 110 H C -3.661 171.723 175.328 0.092 0.000 1.434 110 H CA -1.659 54.447 56.048 0.098 0.000 1.178 110 H CB -0.348 29.469 29.762 0.091 0.000 1.836 110 H HN -0.028 nan 8.280 nan 0.000 0.495 111 P HA 0.154 nan 4.420 nan 0.000 0.302 111 P C 0.406 177.621 177.300 -0.142 0.000 1.301 111 P CA 0.128 63.198 63.100 -0.051 0.000 0.770 111 P CB 0.720 32.434 31.700 0.023 0.000 1.458 112 V N -3.108 116.756 119.914 -0.084 0.000 4.732 112 V HA 0.079 4.199 4.120 -0.000 0.000 0.145 112 V C -0.799 175.289 176.094 -0.011 0.000 1.249 112 V CA 0.273 62.530 62.300 -0.073 0.000 1.164 112 V CB -0.607 31.101 31.823 -0.193 0.000 1.415 112 V HN 0.492 nan 8.190 nan 0.000 0.617 113 D N 1.618 121.993 120.400 -0.042 0.000 2.778 113 D HA -0.191 4.449 4.640 -0.000 0.000 0.246 113 D C 0.113 176.431 176.300 0.030 0.000 1.107 113 D CA 0.900 54.893 54.000 -0.012 0.000 0.732 113 D CB -1.212 39.594 40.800 0.011 0.000 1.055 113 D HN 0.820 nan 8.370 nan 0.000 0.429 114 H N 1.297 120.283 119.070 -0.141 0.000 2.975 114 H HA 0.090 4.646 4.556 -0.000 0.000 0.303 114 H C 0.925 176.208 175.328 -0.075 0.000 1.023 114 H CA -0.346 55.628 56.048 -0.124 0.000 1.473 114 H CB 0.822 30.422 29.762 -0.270 0.000 1.498 114 H HN 0.118 nan 8.280 nan 0.000 0.549 115 Q N 5.094 124.865 119.800 -0.048 0.000 2.299 115 Q HA 0.162 4.502 4.340 -0.000 0.000 0.246 115 Q C -1.294 174.501 176.000 -0.342 0.000 0.935 115 Q CA -0.662 55.051 55.803 -0.151 0.000 0.887 115 Q CB 1.579 30.301 28.738 -0.027 0.000 1.223 115 Q HN 0.491 nan 8.270 nan 0.000 0.439 116 L N 4.377 125.449 121.223 -0.251 0.000 2.343 116 L HA 0.352 4.692 4.340 -0.000 0.000 0.275 116 L C -1.462 175.346 176.870 -0.103 0.000 1.056 116 L CA -1.538 53.170 54.840 -0.220 0.000 0.804 116 L CB 0.810 42.769 42.059 -0.166 0.000 1.203 116 L HN 0.576 nan 8.230 nan 0.000 0.440 117 P HA -0.096 nan 4.420 nan 0.000 0.199 117 P C 0.099 177.387 177.300 -0.020 0.000 1.085 117 P CA 1.923 65.009 63.100 -0.024 0.000 0.924 117 P CB 0.341 32.036 31.700 -0.008 0.000 0.736 118 A N -3.694 119.117 122.820 -0.014 0.000 2.511 118 A HA 0.270 4.590 4.320 -0.000 0.000 0.201 118 A C 1.727 179.311 177.584 -0.001 0.000 1.628 118 A CA 0.424 52.456 52.037 -0.009 0.000 1.578 118 A CB -1.178 17.821 19.000 -0.003 0.000 1.443 118 A HN 0.253 nan 8.150 nan 0.000 0.514 119 G N 0.243 109.048 108.800 0.008 0.000 3.135 119 G HA2 0.379 4.339 3.960 -0.000 0.000 0.208 119 G HA3 0.379 4.339 3.960 -0.000 0.000 0.208 119 G C 0.251 175.166 174.900 0.026 0.000 1.212 119 G CA 1.255 46.367 45.100 0.020 0.000 0.928 119 G HN 0.964 nan 8.290 nan 0.000 0.500 120 I N -0.225 120.352 120.570 0.012 0.000 2.735 120 I HA 0.339 4.509 4.170 -0.000 0.000 0.287 120 I C -1.514 174.598 176.117 -0.008 0.000 1.452 120 I CA -0.174 61.134 61.300 0.013 0.000 1.061 120 I CB 1.575 39.584 38.000 0.015 0.000 1.383 120 I HN -0.102 nan 8.210 nan 0.000 0.425 121 T N 5.968 120.519 114.554 -0.005 0.000 2.916 121 T HA 0.955 5.305 4.350 -0.000 0.000 0.292 121 T C -0.219 174.473 174.700 -0.014 0.000 1.055 121 T CA -0.326 61.763 62.100 -0.018 0.000 1.009 121 T CB 2.031 70.891 68.868 -0.015 0.000 1.118 121 T HN 0.840 nan 8.240 nan 0.000 0.497 122 A N 0.974 123.780 122.820 -0.023 0.000 2.486 122 A HA 0.980 5.300 4.320 -0.000 0.000 0.277 122 A C -1.152 176.422 177.584 -0.017 0.000 1.282 122 A CA -0.559 51.469 52.037 -0.016 0.000 0.784 122 A CB 1.783 20.771 19.000 -0.020 0.000 1.350 122 A HN 0.746 nan 8.150 nan 0.000 0.454 123 E N -1.158 119.035 120.200 -0.011 0.000 2.392 123 E HA 0.327 4.677 4.350 -0.000 0.000 0.281 123 E C -1.759 174.838 176.600 -0.005 0.000 1.088 123 E CA -0.363 56.031 56.400 -0.010 0.000 0.850 123 E CB 1.346 31.042 29.700 -0.007 0.000 1.267 123 E HN 1.260 nan 8.360 nan 0.000 0.438 124 C N 2.454 121.751 119.300 -0.005 0.000 2.206 124 C HA 0.571 5.031 4.460 -0.000 0.000 0.324 124 C C -1.446 173.545 174.990 0.002 0.000 1.120 124 C CA -1.641 57.377 59.018 -0.001 0.000 1.546 124 C CB -0.110 27.628 27.740 -0.003 0.000 2.023 124 C HN 0.510 nan 8.230 nan 0.000 0.448 125 P HA -0.036 nan 4.420 nan 0.000 0.214 125 P C 0.707 178.009 177.300 0.005 0.000 1.163 125 P CA 1.760 64.862 63.100 0.005 0.000 0.883 125 P CB 0.193 31.897 31.700 0.007 0.000 0.788 126 T N -2.101 112.457 114.554 0.007 0.000 2.927 126 T HA 0.157 4.507 4.350 -0.000 0.000 0.286 126 T C 0.772 175.477 174.700 0.008 0.000 1.040 126 T CA -0.660 61.444 62.100 0.007 0.000 1.010 126 T CB 1.520 70.392 68.868 0.007 0.000 1.177 126 T HN -0.015 nan 8.240 nan 0.000 0.546 127 Q N 0.888 120.693 119.800 0.009 0.000 1.998 127 Q HA -0.157 4.183 4.340 -0.000 0.000 0.209 127 Q C 1.058 177.069 176.000 0.017 0.000 1.002 127 Q CA 2.087 57.898 55.803 0.012 0.000 0.858 127 Q CB -0.429 28.317 28.738 0.013 0.000 0.932 127 Q HN 0.819 nan 8.270 nan 0.000 0.416 128 T N -1.008 113.556 114.554 0.017 0.000 3.389 128 T HA 0.407 4.757 4.350 -0.000 0.000 0.238 128 T C -0.542 174.170 174.700 0.021 0.000 1.178 128 T CA -0.384 61.730 62.100 0.023 0.000 1.117 128 T CB 0.284 69.159 68.868 0.012 0.000 1.177 128 T HN 0.250 nan 8.240 nan 0.000 0.653 129 E N 1.099 121.310 120.200 0.020 0.000 2.304 129 E HA 0.640 4.990 4.350 -0.000 0.000 0.277 129 E C -1.639 174.972 176.600 0.018 0.000 0.898 129 E CA -0.857 55.555 56.400 0.020 0.000 0.764 129 E CB 1.695 31.404 29.700 0.015 0.000 1.216 129 E HN 0.479 nan 8.360 nan 0.000 0.419 130 I N 4.122 124.707 120.570 0.025 0.000 2.644 130 I HA 0.385 4.555 4.170 -0.000 0.000 0.291 130 I C -1.200 174.935 176.117 0.031 0.000 1.180 130 I CA -1.056 60.257 61.300 0.021 0.000 1.040 130 I CB 2.127 40.138 38.000 0.018 0.000 1.255 130 I HN 0.349 nan 8.210 nan 0.000 0.422 131 V N 4.964 124.890 119.914 0.021 0.000 2.623 131 V HA 0.623 4.743 4.120 -0.000 0.000 0.304 131 V C -0.740 175.363 176.094 0.016 0.000 1.054 131 V CA -0.811 61.502 62.300 0.023 0.000 0.882 131 V CB 1.632 33.467 31.823 0.019 0.000 1.002 131 V HN 0.603 nan 8.190 nan 0.000 0.424 132 L N 1.215 122.450 121.223 0.020 0.000 2.294 132 L HA 0.737 5.077 4.340 -0.000 0.000 0.283 132 L C -0.165 176.720 176.870 0.025 0.000 1.015 132 L CA -0.726 54.123 54.840 0.014 0.000 0.831 132 L CB 1.058 43.124 42.059 0.012 0.000 1.217 132 L HN 0.582 nan 8.230 nan 0.000 0.420 133 K N 3.111 123.525 120.400 0.024 0.000 2.258 133 K HA 0.736 5.056 4.320 -0.000 0.000 0.284 133 K C 0.265 176.895 176.600 0.050 0.000 1.051 133 K CA -0.215 56.094 56.287 0.037 0.000 0.923 133 K CB 1.661 34.173 32.500 0.020 0.000 1.046 133 K HN 0.882 nan 8.250 nan 0.000 0.474 134 G N 0.168 109.026 108.800 0.097 0.000 2.766 134 G HA2 0.566 4.526 3.960 -0.000 0.000 0.288 134 G HA3 0.566 4.526 3.960 -0.000 0.000 0.288 134 G C -0.758 174.265 174.900 0.204 0.000 1.408 134 G CA -0.654 44.519 45.100 0.123 0.000 0.852 134 G HN 0.500 nan 8.290 nan 0.000 0.487 135 A N -0.920 122.032 122.820 0.219 0.000 2.551 135 A HA 0.484 4.804 4.320 -0.000 0.000 0.252 135 A C 0.055 177.889 177.584 0.416 0.000 1.199 135 A CA 0.270 52.456 52.037 0.249 0.000 0.972 135 A CB 0.493 19.548 19.000 0.091 0.000 1.153 135 A HN 0.396 nan 8.150 nan 0.000 0.559 136 D N 0.332 120.916 120.400 0.306 0.000 2.408 136 D HA 0.216 4.856 4.640 -0.000 0.000 0.261 136 D C 0.858 177.041 176.300 -0.195 0.000 1.190 136 D CA -0.261 53.805 54.000 0.110 0.000 0.910 136 D CB 1.192 42.020 40.800 0.047 0.000 1.097 136 D HN 0.195 nan 8.370 nan 0.000 0.522 137 K N 2.433 122.364 120.400 -0.783 0.000 2.034 137 K HA -0.253 4.067 4.320 -0.000 0.000 0.214 137 K C 1.667 178.002 176.600 -0.443 0.000 1.051 137 K CA 1.537 57.180 56.287 -1.073 0.000 0.931 137 K CB 0.158 31.806 32.500 -1.421 0.000 0.715 137 K HN 0.347 nan 8.250 nan 0.000 0.446 138 Q N 0.614 120.245 119.800 -0.282 0.000 1.985 138 Q HA -0.182 4.158 4.340 -0.000 0.000 0.207 138 Q C 2.104 178.040 176.000 -0.107 0.000 0.996 138 Q CA 2.470 58.181 55.803 -0.154 0.000 0.851 138 Q CB -0.446 28.234 28.738 -0.096 0.000 0.921 138 Q HN 0.301 nan 8.270 nan 0.000 0.418 139 V N 2.000 121.867 119.914 -0.078 0.000 2.231 139 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 139 V C 2.634 178.707 176.094 -0.036 0.000 1.054 139 V CA 2.242 64.520 62.300 -0.037 0.000 1.015 139 V CB -1.102 30.712 31.823 -0.016 0.000 0.638 139 V HN 0.638 nan 8.190 nan 0.000 0.444 140 I N 0.563 121.096 120.570 -0.062 0.000 2.264 140 I HA -0.067 4.103 4.170 -0.000 0.000 0.248 140 I C 2.298 178.381 176.117 -0.057 0.000 1.111 140 I CA 2.253 63.525 61.300 -0.047 0.000 1.382 140 I CB -1.399 36.571 38.000 -0.051 0.000 1.060 140 I HN 0.146 nan 8.210 nan 0.000 0.418 141 G N -0.161 108.574 108.800 -0.108 0.000 2.443 141 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 141 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 141 G C 1.597 176.495 174.900 -0.004 0.000 1.131 141 G CA 0.993 46.033 45.100 -0.100 0.000 0.775 141 G HN 0.532 nan 8.290 nan 0.000 0.547 142 Q N 0.678 120.483 119.800 0.007 0.000 2.061 142 Q HA -0.042 4.298 4.340 -0.000 0.000 0.195 142 Q C 2.669 178.725 176.000 0.093 0.000 0.967 142 Q CA 1.933 57.766 55.803 0.049 0.000 0.829 142 Q CB -0.623 28.132 28.738 0.029 0.000 0.900 142 Q HN 0.412 nan 8.270 nan 0.000 0.450 143 V N -0.794 119.170 119.914 0.083 0.000 2.660 143 V HA -0.127 3.993 4.120 -0.000 0.000 0.257 143 V C 1.976 178.173 176.094 0.170 0.000 1.088 143 V CA 1.983 64.360 62.300 0.129 0.000 1.106 143 V CB -1.443 30.418 31.823 0.064 0.000 0.686 143 V HN 0.377 nan 8.190 nan 0.000 0.481 144 A N 0.014 122.929 122.820 0.158 0.000 2.021 144 A HA 0.461 4.781 4.320 -0.000 0.000 0.216 144 A C 2.417 180.204 177.584 0.337 0.000 1.163 144 A CA 1.364 53.553 52.037 0.253 0.000 0.676 144 A CB -0.624 18.509 19.000 0.221 0.000 0.818 144 A HN 0.877 nan 8.150 nan 0.000 0.453 145 A N 1.510 124.496 122.820 0.276 0.000 1.845 145 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 145 A C 1.760 179.397 177.584 0.090 0.000 1.195 145 A CA 1.789 53.944 52.037 0.197 0.000 0.616 145 A CB -0.777 18.310 19.000 0.145 0.000 0.832 145 A HN 0.571 nan 8.150 nan 0.000 0.443 146 D N 0.627 121.088 120.400 0.102 0.000 2.126 146 D HA -0.236 4.404 4.640 -0.000 0.000 0.190 146 D C 1.965 178.354 176.300 0.148 0.000 1.001 146 D CA 1.677 55.731 54.000 0.089 0.000 0.841 146 D CB -0.826 39.984 40.800 0.017 0.000 0.949 146 D HN 0.476 nan 8.370 nan 0.000 0.446 147 L N 0.578 121.852 121.223 0.084 0.000 2.051 147 L HA -0.234 4.106 4.340 -0.000 0.000 0.214 147 L C 2.689 179.560 176.870 0.001 0.000 1.076 147 L CA 1.976 56.818 54.840 0.004 0.000 0.758 147 L CB -0.452 41.645 42.059 0.063 0.000 0.890 147 L HN 0.117 nan 8.230 nan 0.000 0.433 148 R N 0.160 120.623 120.500 -0.062 0.000 2.246 148 R HA 0.116 4.456 4.340 -0.000 0.000 0.199 148 R C 1.785 178.026 176.300 -0.099 0.000 0.984 148 R CA 1.000 56.984 56.100 -0.194 0.000 1.015 148 R CB -0.512 29.396 30.300 -0.654 0.000 0.930 148 R HN 0.144 nan 8.270 nan 0.000 0.475 149 A N -0.304 122.504 122.820 -0.020 0.000 2.251 149 A HA 0.110 4.430 4.320 -0.000 0.000 0.209 149 A C 0.857 178.443 177.584 0.005 0.000 1.187 149 A CA 0.026 52.055 52.037 -0.013 0.000 0.823 149 A CB -0.539 18.451 19.000 -0.017 0.000 0.846 149 A HN 0.384 nan 8.150 nan 0.000 0.486 150 Y N -1.192 119.039 120.300 -0.115 0.000 2.583 150 Y HA 0.087 4.637 4.550 -0.000 0.000 0.293 150 Y C 2.215 178.069 175.900 -0.077 0.000 1.157 150 Y CA 1.349 59.359 58.100 -0.150 0.000 1.315 150 Y CB 0.197 38.508 38.460 -0.249 0.000 1.021 150 Y HN 0.366 nan 8.280 nan 0.000 0.536 151 R N -1.343 119.210 120.500 0.088 0.000 3.892 151 R HA 0.151 4.491 4.340 -0.000 0.000 0.051 151 R C -0.715 175.632 176.300 0.079 0.000 0.775 151 R CA 0.331 56.496 56.100 0.109 0.000 2.306 151 R CB 0.174 30.545 30.300 0.118 0.000 1.401 151 R HN -0.041 nan 8.270 nan 0.000 0.457 152 R N 0.834 121.363 120.500 0.049 0.000 1.470 152 R HA -0.092 4.248 4.340 -0.000 0.000 0.398 152 R C -2.867 173.462 176.300 0.049 0.000 1.311 152 R CA 0.493 56.601 56.100 0.014 0.000 1.214 152 R CB -1.042 29.249 30.300 -0.015 0.000 3.485 152 R HN 0.189 nan 8.270 nan 0.000 0.483 153 P HA -0.048 nan 4.420 nan 0.000 0.261 153 P C -0.431 176.897 177.300 0.045 0.000 1.173 153 P CA 0.457 63.589 63.100 0.054 0.000 0.760 153 P CB 0.466 32.182 31.700 0.027 0.000 0.783 154 E N 5.383 125.629 120.200 0.076 0.000 2.277 154 E HA 0.192 4.542 4.350 -0.000 0.000 0.274 154 E C -2.431 174.172 176.600 0.004 0.000 1.022 154 E CA -2.502 53.946 56.400 0.080 0.000 0.853 154 E CB 0.558 30.374 29.700 0.193 0.000 1.086 154 E HN 0.213 nan 8.360 nan 0.000 0.397 155 P HA 0.058 nan 4.420 nan 0.000 0.251 155 P C -1.009 175.897 177.300 -0.656 0.000 1.624 155 P CA 0.793 63.678 63.100 -0.359 0.000 0.907 155 P CB -0.631 30.820 31.700 -0.415 0.000 1.867 156 Y N -1.793 118.512 120.300 0.008 0.000 3.299 156 Y HA 0.204 4.754 4.550 -0.000 0.000 0.195 156 Y C 1.952 177.854 175.900 0.003 0.000 0.972 156 Y CA -0.174 57.930 58.100 0.006 0.000 1.633 156 Y CB 0.023 38.487 38.460 0.008 0.000 1.465 156 Y HN -0.293 nan 8.280 nan 0.000 0.367 157 K N 0.018 120.527 120.400 0.183 0.000 2.370 157 K HA 0.355 4.675 4.320 -0.000 0.000 0.194 157 K C 1.124 177.752 176.600 0.047 0.000 1.070 157 K CA 0.824 57.164 56.287 0.089 0.000 0.998 157 K CB 0.793 33.335 32.500 0.069 0.000 0.911 157 K HN 0.429 nan 8.250 nan 0.000 0.533 158 G N 1.516 110.348 108.800 0.054 0.000 2.159 158 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.256 158 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.256 158 G C -0.596 174.320 174.900 0.027 0.000 0.977 158 G CA 0.372 45.489 45.100 0.029 0.000 0.652 158 G HN 0.262 nan 8.290 nan 0.000 0.531 159 K N 0.513 120.934 120.400 0.035 0.000 2.451 159 K HA 0.497 4.817 4.320 -0.000 0.000 0.280 159 K C 0.811 177.500 176.600 0.148 0.000 1.020 159 K CA 0.704 56.995 56.287 0.007 0.000 1.008 159 K CB 0.820 33.321 32.500 0.002 0.000 0.917 159 K HN 1.462 nan 8.250 nan 0.000 0.478 160 G N 0.287 109.211 108.800 0.207 0.000 2.357 160 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.643 160 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.643 160 G C -1.003 174.003 174.900 0.176 0.000 1.358 160 G CA -1.208 44.093 45.100 0.335 0.000 0.986 160 G HN 0.344 nan 8.290 nan 0.000 0.620 161 V N 1.346 121.344 119.914 0.141 0.000 2.493 161 V HA 0.427 4.547 4.120 -0.000 0.000 0.292 161 V C 0.969 177.049 176.094 -0.023 0.000 1.016 161 V CA 0.763 63.094 62.300 0.052 0.000 1.097 161 V CB 0.098 31.929 31.823 0.013 0.000 0.947 161 V HN 0.914 nan 8.190 nan 0.000 0.479 162 R N 3.931 124.422 120.500 -0.015 0.000 2.532 162 R HA 0.453 4.793 4.340 -0.000 0.000 0.297 162 R C -1.421 174.903 176.300 0.040 0.000 0.984 162 R CA -1.008 55.070 56.100 -0.037 0.000 0.884 162 R CB 0.726 31.030 30.300 0.007 0.000 1.182 162 R HN 0.406 nan 8.270 nan 0.000 0.442 163 Y N 2.474 122.789 120.300 0.026 0.000 2.852 163 Y HA -0.129 4.421 4.550 -0.000 0.000 0.343 163 Y C 1.940 177.850 175.900 0.016 0.000 1.280 163 Y CA 0.814 58.926 58.100 0.019 0.000 1.604 163 Y CB -0.120 38.349 38.460 0.015 0.000 1.216 163 Y HN 0.992 nan 8.280 nan 0.000 0.541 164 A N 3.143 126.074 122.820 0.186 0.000 1.957 164 A HA -0.337 3.983 4.320 -0.000 0.000 0.224 164 A C 1.553 179.185 177.584 0.081 0.000 1.287 164 A CA 2.341 54.438 52.037 0.099 0.000 0.682 164 A CB -0.700 18.342 19.000 0.070 0.000 0.833 164 A HN 0.752 nan 8.150 nan 0.000 0.482 165 D N -0.144 120.306 120.400 0.084 0.000 3.134 165 D HA 0.204 4.844 4.640 -0.000 0.000 0.248 165 D C 0.438 176.785 176.300 0.079 0.000 1.273 165 D CA 0.064 54.099 54.000 0.058 0.000 0.904 165 D CB -0.010 40.806 40.800 0.026 0.000 1.089 165 D HN 0.595 nan 8.370 nan 0.000 0.478 166 E N -0.592 119.661 120.200 0.089 0.000 2.285 166 E HA 0.258 4.608 4.350 -0.000 0.000 0.254 166 E C 0.545 177.173 176.600 0.047 0.000 1.011 166 E CA -0.679 55.770 56.400 0.083 0.000 0.873 166 E CB 1.037 30.790 29.700 0.089 0.000 1.229 166 E HN 0.007 nan 8.360 nan 0.000 0.422 167 V N -2.427 117.507 119.914 0.035 0.000 2.939 167 V HA 0.226 4.346 4.120 -0.000 0.000 0.228 167 V C 0.787 176.887 176.094 0.009 0.000 1.162 167 V CA 0.279 62.590 62.300 0.018 0.000 1.222 167 V CB -0.813 31.018 31.823 0.013 0.000 1.053 167 V HN 0.497 nan 8.190 nan 0.000 0.504 168 V N 1.749 121.664 119.914 0.002 0.000 5.775 168 V HA -0.231 3.889 4.120 -0.000 0.000 0.276 168 V C 1.581 177.664 176.094 -0.019 0.000 0.650 168 V CA 1.129 63.423 62.300 -0.010 0.000 0.954 168 V CB -2.173 29.648 31.823 -0.003 0.000 1.077 168 V HN 0.725 nan 8.190 nan 0.000 0.455 169 R N 1.714 122.197 120.500 -0.028 0.000 2.075 169 R HA 0.054 4.394 4.340 -0.000 0.000 0.232 169 R C 1.335 177.605 176.300 -0.050 0.000 1.126 169 R CA 1.294 57.374 56.100 -0.033 0.000 0.963 169 R CB -0.100 30.179 30.300 -0.035 0.000 0.858 169 R HN 1.367 nan 8.270 nan 0.000 0.435 170 T N -1.505 112.998 114.554 -0.084 0.000 0.541 170 T HA -0.217 4.133 4.350 -0.000 0.000 0.774 170 T C -0.496 174.120 174.700 -0.139 0.000 0.992 170 T CA 0.231 62.249 62.100 -0.137 0.000 4.077 170 T CB -0.140 68.683 68.868 -0.076 0.000 2.303 170 T HN 0.096 nan 8.240 nan 0.000 0.398 171 K N 1.664 121.944 120.400 -0.199 0.000 2.502 171 K HA 0.511 4.831 4.320 -0.000 0.000 0.257 171 K C 0.053 176.675 176.600 0.037 0.000 0.938 171 K CA -0.543 55.682 56.287 -0.102 0.000 0.819 171 K CB 2.080 34.493 32.500 -0.145 0.000 1.333 171 K HN 1.023 nan 8.250 nan 0.000 0.434 172 E N 0.567 120.807 120.200 0.067 0.000 2.455 172 E HA 0.133 4.483 4.350 -0.000 0.000 0.259 172 E C -0.246 176.463 176.600 0.183 0.000 1.245 172 E CA -0.124 56.341 56.400 0.108 0.000 1.013 172 E CB 0.040 29.777 29.700 0.061 0.000 0.978 172 E HN 0.446 nan 8.360 nan 0.000 0.479 173 A N 1.638 124.535 122.820 0.127 0.000 2.981 173 A HA 0.050 4.370 4.320 -0.000 0.000 0.280 173 A C 0.320 177.942 177.584 0.064 0.000 1.743 173 A CA -0.470 51.619 52.037 0.086 0.000 1.430 173 A CB -0.615 18.397 19.000 0.020 0.000 1.085 173 A HN 0.448 nan 8.150 nan 0.000 0.597 174 K N 2.286 122.745 120.400 0.099 0.000 2.477 174 K HA -0.062 4.258 4.320 -0.000 0.000 0.275 174 K C -0.653 175.967 176.600 0.033 0.000 1.054 174 K CA 0.947 57.273 56.287 0.065 0.000 1.135 174 K CB 0.201 32.750 32.500 0.082 0.000 0.854 174 K HN 0.446 nan 8.250 nan 0.000 0.484 175 K N 3.410 123.824 120.400 0.023 0.000 2.385 175 K HA 0.339 4.659 4.320 -0.000 0.000 0.248 175 K C -0.405 176.202 176.600 0.010 0.000 0.955 175 K CA -0.863 55.430 56.287 0.011 0.000 0.816 175 K CB 1.737 34.241 32.500 0.007 0.000 1.250 175 K HN 0.594 nan 8.250 nan 0.000 0.434 176 K N 0.000 120.404 120.400 0.006 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.290 56.287 0.005 0.000 0.838 176 K CB 0.000 32.502 32.500 0.004 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543