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 1mdm_1_A DATA FIRST_RESID 19 DATA SEQUENCE GVNQLGGVFV NGRPLPDVVR QRIVELAHQG VRPCDISRQL RVSHGCVSKI DATA SEQUENCE LGRYYETGSI KPGVIGGSKP KVATPKVVEK IAEYKRQNPT MFAWEIRDRL DATA SEQUENCE LAERVCDNDT VPSVSSINRI IRTK 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 19 G C 0.000 174.473 174.900 -0.712 0.000 0.946 19 G CA 0.000 44.648 45.100 -0.753 0.000 0.502 20 V N 1.767 121.487 119.914 -0.324 0.000 2.444 20 V HA 0.423 4.543 4.120 -0.000 0.000 0.294 20 V C 0.530 176.729 176.094 0.176 0.000 1.022 20 V CA -1.006 61.266 62.300 -0.047 0.000 0.850 20 V CB 1.187 32.993 31.823 -0.027 0.000 0.992 20 V HN 0.983 nan 8.190 nan 0.000 0.426 21 N N 3.356 122.250 118.700 0.324 0.000 2.364 21 N HA 0.192 4.932 4.740 -0.000 0.000 0.264 21 N C 0.394 175.983 175.510 0.131 0.000 1.263 21 N CA -0.758 52.454 53.050 0.270 0.000 0.959 21 N CB 1.190 39.794 38.487 0.195 0.000 1.204 21 N HN 0.626 nan 8.380 nan 0.000 0.550 22 Q N -0.723 119.130 119.800 0.090 0.000 2.435 22 Q HA 0.047 4.387 4.340 -0.000 0.000 0.207 22 Q C 1.108 177.138 176.000 0.050 0.000 0.956 22 Q CA 0.452 56.292 55.803 0.061 0.000 0.917 22 Q CB 0.093 28.860 28.738 0.048 0.000 0.997 22 Q HN 0.549 nan 8.270 nan 0.000 0.497 23 L N -1.384 119.872 121.223 0.054 0.000 2.446 23 L HA 0.147 4.487 4.340 -0.000 0.000 0.219 23 L C 1.480 178.376 176.870 0.043 0.000 1.116 23 L CA 1.541 56.408 54.840 0.044 0.000 0.844 23 L CB -0.518 41.566 42.059 0.042 0.000 0.970 23 L HN 0.395 nan 8.230 nan 0.000 0.457 24 G N -1.413 107.420 108.800 0.055 0.000 2.211 24 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.201 24 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.201 24 G C 0.768 175.701 174.900 0.055 0.000 0.997 24 G CA -0.164 44.964 45.100 0.046 0.000 0.652 24 G HN 0.591 nan 8.290 nan 0.000 0.500 25 G N -0.532 108.315 108.800 0.077 0.000 2.636 25 G HA2 0.537 4.496 3.960 -0.000 0.000 0.246 25 G HA3 0.537 4.496 3.960 -0.000 0.000 0.246 25 G C -0.012 174.960 174.900 0.120 0.000 1.216 25 G CA 0.295 45.450 45.100 0.091 0.000 0.854 25 G HN 0.922 nan 8.290 nan 0.000 0.572 26 V N 1.895 121.866 119.914 0.095 0.000 2.370 26 V HA 0.600 4.720 4.120 -0.000 0.000 0.279 26 V C -0.302 175.875 176.094 0.138 0.000 1.029 26 V CA -0.266 62.066 62.300 0.054 0.000 0.870 26 V CB 0.289 32.118 31.823 0.010 0.000 0.984 26 V HN 0.653 nan 8.190 nan 0.000 0.451 27 F N 4.219 124.166 119.950 -0.005 0.000 2.629 27 F HA 0.871 5.398 4.527 -0.000 0.000 0.316 27 F C -1.093 174.703 175.800 -0.007 0.000 1.081 27 F CA -1.357 56.639 58.000 -0.007 0.000 0.954 27 F CB 1.882 40.877 39.000 -0.008 0.000 1.337 27 F HN 0.085 nan 8.300 nan 0.000 0.474 28 V N 3.178 123.267 119.914 0.292 0.000 2.304 28 V HA 0.253 4.373 4.120 -0.000 0.000 0.278 28 V C -0.211 176.082 176.094 0.331 0.000 1.018 28 V CA -0.789 61.597 62.300 0.145 0.000 0.814 28 V CB 0.707 32.577 31.823 0.078 0.000 1.021 28 V HN 0.804 nan 8.190 nan 0.000 0.440 29 N N 3.623 122.553 118.700 0.383 0.000 2.294 29 N HA 0.131 4.871 4.740 -0.000 0.000 0.263 29 N C 1.278 176.887 175.510 0.166 0.000 1.281 29 N CA 2.002 55.283 53.050 0.385 0.000 0.846 29 N CB 0.891 39.566 38.487 0.314 0.000 1.061 29 N HN 1.018 nan 8.380 nan 0.000 0.478 30 G N 3.166 112.031 108.800 0.108 0.000 2.284 30 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.230 30 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.230 30 G C 0.203 175.129 174.900 0.042 0.000 1.021 30 G CA -0.183 44.951 45.100 0.056 0.000 0.619 30 G HN 0.625 nan 8.290 nan 0.000 0.510 31 R N 1.281 121.816 120.500 0.059 0.000 2.486 31 R HA 0.522 4.862 4.340 -0.000 0.000 0.286 31 R C -2.295 174.025 176.300 0.033 0.000 0.999 31 R CA -1.525 54.600 56.100 0.042 0.000 0.993 31 R CB 0.641 30.968 30.300 0.045 0.000 1.084 31 R HN 0.161 nan 8.270 nan 0.000 0.487 32 P HA 0.016 nan 4.420 nan 0.000 0.268 32 P C -0.431 176.875 177.300 0.010 0.000 1.208 32 P CA -0.511 62.592 63.100 0.004 0.000 0.777 32 P CB 0.415 32.115 31.700 0.000 0.000 0.875 33 L N 4.950 126.172 121.223 -0.002 0.000 2.410 33 L HA 0.242 4.582 4.340 -0.000 0.000 0.273 33 L C -2.092 174.777 176.870 -0.001 0.000 1.152 33 L CA -1.627 53.214 54.840 0.002 0.000 0.855 33 L CB -0.461 41.590 42.059 -0.013 0.000 1.129 33 L HN 0.326 nan 8.230 nan 0.000 0.463 34 P HA -0.025 nan 4.420 nan 0.000 0.263 34 P C -0.119 177.174 177.300 -0.011 0.000 1.175 34 P CA 0.190 63.290 63.100 -0.000 0.000 0.761 34 P CB 0.469 32.171 31.700 0.004 0.000 0.794 35 D N 1.812 122.204 120.400 -0.013 0.000 2.172 35 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 35 D C 1.813 178.096 176.300 -0.028 0.000 0.999 35 D CA 0.962 54.949 54.000 -0.021 0.000 0.856 35 D CB -0.586 40.204 40.800 -0.017 0.000 0.934 35 D HN 0.138 nan 8.370 nan 0.000 0.453 36 V N 0.019 119.920 119.914 -0.021 0.000 2.490 36 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 36 V C 1.967 178.043 176.094 -0.029 0.000 1.061 36 V CA 1.393 63.678 62.300 -0.024 0.000 1.064 36 V CB -0.038 31.776 31.823 -0.015 0.000 0.670 36 V HN 0.099 nan 8.190 nan 0.000 0.461 37 V N 0.148 120.047 119.914 -0.025 0.000 2.446 37 V HA -0.108 4.012 4.120 -0.000 0.000 0.244 37 V C 2.521 178.588 176.094 -0.045 0.000 1.039 37 V CA 1.915 64.198 62.300 -0.027 0.000 1.045 37 V CB -0.817 30.997 31.823 -0.014 0.000 0.681 37 V HN 0.471 nan 8.190 nan 0.000 0.459 38 R N 0.260 120.730 120.500 -0.050 0.000 2.105 38 R HA -0.257 4.083 4.340 -0.000 0.000 0.239 38 R C 2.358 178.594 176.300 -0.108 0.000 1.135 38 R CA 1.774 57.831 56.100 -0.072 0.000 0.967 38 R CB -0.428 29.835 30.300 -0.062 0.000 0.861 38 R HN 0.426 nan 8.270 nan 0.000 0.442 39 Q N 0.911 120.654 119.800 -0.095 0.000 2.061 39 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 39 Q C 2.020 177.949 176.000 -0.118 0.000 0.984 39 Q CA 1.669 57.401 55.803 -0.118 0.000 0.846 39 Q CB -0.104 28.586 28.738 -0.081 0.000 0.902 39 Q HN 0.006 nan 8.270 nan 0.000 0.421 40 R N -0.112 120.342 120.500 -0.078 0.000 2.092 40 R HA 0.026 4.366 4.340 -0.000 0.000 0.231 40 R C 2.049 178.311 176.300 -0.063 0.000 1.119 40 R CA 1.320 57.386 56.100 -0.058 0.000 0.970 40 R CB -0.596 29.683 30.300 -0.034 0.000 0.864 40 R HN 0.444 nan 8.270 nan 0.000 0.440 41 I N -0.622 119.901 120.570 -0.077 0.000 2.127 41 I HA -0.305 3.865 4.170 -0.000 0.000 0.241 41 I C 1.991 178.042 176.117 -0.110 0.000 1.075 41 I CA 1.355 62.609 61.300 -0.077 0.000 1.334 41 I CB -0.292 37.659 38.000 -0.082 0.000 1.040 41 I HN -0.011 nan 8.210 nan 0.000 0.405 42 V N 0.727 120.520 119.914 -0.202 0.000 2.287 42 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 42 V C 2.492 178.492 176.094 -0.157 0.000 1.053 42 V CA 2.272 64.386 62.300 -0.311 0.000 1.027 42 V CB -0.655 30.780 31.823 -0.647 0.000 0.646 42 V HN 0.452 nan 8.190 nan 0.000 0.447 43 E N 0.558 120.681 120.200 -0.128 0.000 2.033 43 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 43 E C 2.029 178.662 176.600 0.056 0.000 1.011 43 E CA 1.967 58.350 56.400 -0.028 0.000 0.815 43 E CB -0.619 29.059 29.700 -0.037 0.000 0.755 43 E HN 0.516 nan 8.360 nan 0.000 0.451 44 L N 0.024 121.261 121.223 0.022 0.000 2.043 44 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 44 L C 2.582 179.490 176.870 0.062 0.000 1.075 44 L CA 1.516 56.378 54.840 0.036 0.000 0.752 44 L CB -0.702 41.367 42.059 0.017 0.000 0.891 44 L HN 0.287 nan 8.230 nan 0.000 0.432 45 A N -1.174 121.688 122.820 0.070 0.000 1.908 45 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 45 A C 2.283 179.968 177.584 0.169 0.000 1.181 45 A CA 1.892 54.001 52.037 0.119 0.000 0.627 45 A CB -1.019 18.065 19.000 0.141 0.000 0.818 45 A HN 0.564 nan 8.150 nan 0.000 0.445 46 H N -0.302 118.813 119.070 0.075 0.000 2.319 46 H HA -0.138 4.418 4.556 0.000 0.000 0.299 46 H C 1.806 177.169 175.328 0.057 0.000 1.092 46 H CA 1.953 58.053 56.048 0.087 0.000 1.302 46 H CB -0.069 29.732 29.762 0.064 0.000 1.373 46 H HN 0.609 nan 8.280 nan 0.000 0.497 47 Q N -0.452 119.380 119.800 0.054 0.000 2.561 47 Q HA -0.021 4.319 4.340 -0.000 0.000 0.217 47 Q C 1.143 177.125 176.000 -0.031 0.000 0.980 47 Q CA 0.550 56.340 55.803 -0.021 0.000 0.927 47 Q CB 0.322 29.079 28.738 0.031 0.000 0.980 47 Q HN 0.806 nan 8.270 nan 0.000 0.525 48 G N -0.191 108.602 108.800 -0.011 0.000 2.176 48 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.232 48 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.232 48 G C 0.168 175.078 174.900 0.016 0.000 0.986 48 G CA -0.082 45.016 45.100 -0.004 0.000 0.643 48 G HN 0.209 nan 8.290 nan 0.000 0.522 49 V N 1.409 121.339 119.914 0.027 0.000 2.637 49 V HA 0.293 4.413 4.120 -0.000 0.000 0.296 49 V C 1.424 177.540 176.094 0.036 0.000 1.046 49 V CA -0.081 62.235 62.300 0.026 0.000 1.066 49 V CB 1.226 33.064 31.823 0.025 0.000 0.968 49 V HN 0.445 nan 8.190 nan 0.000 0.483 50 R N 5.156 125.672 120.500 0.028 0.000 2.438 50 R HA 0.163 4.503 4.340 -0.000 0.000 0.287 50 R C -1.560 174.761 176.300 0.035 0.000 1.077 50 R CA -1.383 54.735 56.100 0.031 0.000 1.034 50 R CB 0.883 31.193 30.300 0.017 0.000 0.993 50 R HN 0.467 nan 8.270 nan 0.000 0.459 51 P HA -0.242 nan 4.420 nan 0.000 0.217 51 P C 1.065 178.389 177.300 0.040 0.000 1.151 51 P CA 1.231 64.363 63.100 0.054 0.000 0.849 51 P CB -0.002 31.743 31.700 0.075 0.000 0.787 52 C N -2.238 117.072 119.300 0.017 0.000 2.440 52 C HA -0.051 4.408 4.460 -0.000 0.000 0.278 52 C C 2.173 177.168 174.990 0.008 0.000 1.295 52 C CA 0.551 59.567 59.018 -0.003 0.000 1.738 52 C CB -1.664 26.052 27.740 -0.040 0.000 1.987 52 C HN 0.163 nan 8.230 nan 0.000 0.492 53 D N 1.658 122.064 120.400 0.010 0.000 2.097 53 D HA -0.023 4.617 4.640 -0.000 0.000 0.197 53 D C 2.201 178.511 176.300 0.016 0.000 0.984 53 D CA 1.241 55.247 54.000 0.011 0.000 0.826 53 D CB -0.377 40.429 40.800 0.010 0.000 0.973 53 D HN 0.548 nan 8.370 nan 0.000 0.460 54 I N 1.011 121.593 120.570 0.021 0.000 2.118 54 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 54 I C 2.664 178.793 176.117 0.021 0.000 1.070 54 I CA 1.257 62.569 61.300 0.019 0.000 1.327 54 I CB -0.464 37.547 38.000 0.020 0.000 1.034 54 I HN -0.003 nan 8.210 nan 0.000 0.405 55 S N 0.820 116.539 115.700 0.031 0.000 2.359 55 S HA -0.303 4.167 4.470 -0.000 0.000 0.223 55 S C 2.237 176.857 174.600 0.033 0.000 1.039 55 S CA 1.984 60.208 58.200 0.040 0.000 1.042 55 S CB -0.339 62.906 63.200 0.076 0.000 0.915 55 S HN 0.324 nan 8.310 nan 0.000 0.439 56 R N 0.279 120.795 120.500 0.028 0.000 2.115 56 R HA 0.001 4.341 4.340 -0.000 0.000 0.230 56 R C 2.691 179.003 176.300 0.019 0.000 1.111 56 R CA 1.653 57.767 56.100 0.022 0.000 0.976 56 R CB -0.163 30.146 30.300 0.015 0.000 0.870 56 R HN 0.604 nan 8.270 nan 0.000 0.445 57 Q N -0.435 119.375 119.800 0.017 0.000 1.937 57 Q HA -0.066 4.274 4.340 -0.000 0.000 0.198 57 Q C 1.497 177.506 176.000 0.015 0.000 0.977 57 Q CA 0.874 56.686 55.803 0.014 0.000 0.836 57 Q CB -0.052 28.693 28.738 0.012 0.000 0.899 57 Q HN 0.168 nan 8.270 nan 0.000 0.437 58 L N 1.194 122.425 121.223 0.013 0.000 2.721 58 L HA -0.059 4.281 4.340 -0.000 0.000 0.241 58 L C -0.091 176.790 176.870 0.018 0.000 1.168 58 L CA 1.097 55.944 54.840 0.012 0.000 0.866 58 L CB -0.918 41.144 42.059 0.005 0.000 0.996 58 L HN 0.217 nan 8.230 nan 0.000 0.451 59 R N -1.319 119.194 120.500 0.023 0.000 3.146 59 R HA -0.127 4.213 4.340 -0.000 0.000 0.250 59 R C -1.077 175.241 176.300 0.031 0.000 0.912 59 R CA 0.118 56.236 56.100 0.031 0.000 0.633 59 R CB -1.849 28.473 30.300 0.037 0.000 1.180 59 R HN 0.059 nan 8.270 nan 0.000 0.464 60 V N 0.852 120.779 119.914 0.021 0.000 2.668 60 V HA 0.213 4.333 4.120 -0.000 0.000 0.304 60 V C 0.441 176.535 176.094 0.001 0.000 1.071 60 V CA -0.471 61.831 62.300 0.003 0.000 0.894 60 V CB 2.174 33.994 31.823 -0.005 0.000 1.008 60 V HN 0.520 nan 8.190 nan 0.000 0.425 61 S N 3.750 119.428 115.700 -0.035 0.000 2.626 61 S HA -0.087 4.383 4.470 -0.000 0.000 0.303 61 S C 1.432 176.013 174.600 -0.033 0.000 1.256 61 S CA 0.766 58.939 58.200 -0.046 0.000 1.069 61 S CB -0.038 63.084 63.200 -0.131 0.000 0.807 61 S HN 1.092 nan 8.310 nan 0.000 0.500 62 H N 3.355 122.410 119.070 -0.025 0.000 2.426 62 H HA -0.125 4.431 4.556 0.000 0.000 0.298 62 H C 1.883 177.199 175.328 -0.020 0.000 1.107 62 H CA 1.630 57.669 56.048 -0.016 0.000 1.298 62 H CB -1.173 28.585 29.762 -0.007 0.000 1.377 62 H HN 0.743 nan 8.280 nan 0.000 0.519 63 G N 0.979 109.408 108.800 -0.619 0.000 2.491 63 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.218 63 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.218 63 G C 2.158 176.949 174.900 -0.182 0.000 1.180 63 G CA 1.415 46.258 45.100 -0.430 0.000 0.774 63 G HN 0.613 nan 8.290 nan 0.000 0.562 64 C N -0.063 119.147 119.300 -0.150 0.000 2.413 64 C HA -0.061 4.399 4.460 -0.000 0.000 0.278 64 C C 3.105 178.058 174.990 -0.061 0.000 1.224 64 C CA 1.346 60.305 59.018 -0.098 0.000 1.732 64 C CB -1.110 26.570 27.740 -0.100 0.000 2.050 64 C HN 0.282 nan 8.230 nan 0.000 0.463 65 V N 0.832 120.723 119.914 -0.038 0.000 2.317 65 V HA -0.243 3.877 4.120 -0.000 0.000 0.251 65 V C 2.789 178.875 176.094 -0.013 0.000 1.065 65 V CA 2.581 64.871 62.300 -0.017 0.000 1.049 65 V CB -1.187 30.649 31.823 0.021 0.000 0.651 65 V HN 0.777 nan 8.190 nan 0.000 0.450 66 S N -0.682 115.021 115.700 0.005 0.000 2.353 66 S HA -0.264 4.205 4.470 -0.000 0.000 0.222 66 S C 2.093 176.693 174.600 -0.001 0.000 1.035 66 S CA 1.970 60.185 58.200 0.025 0.000 1.025 66 S CB -0.227 62.997 63.200 0.039 0.000 0.902 66 S HN 0.637 nan 8.310 nan 0.000 0.440 67 K N 0.395 120.780 120.400 -0.025 0.000 2.026 67 K HA -0.041 4.279 4.320 -0.000 0.000 0.208 67 K C 2.142 178.723 176.600 -0.031 0.000 1.048 67 K CA 1.697 57.970 56.287 -0.024 0.000 0.929 67 K CB -0.458 32.021 32.500 -0.035 0.000 0.713 67 K HN 0.451 nan 8.250 nan 0.000 0.439 68 I N 1.425 121.967 120.570 -0.046 0.000 2.091 68 I HA -0.347 3.823 4.170 -0.000 0.000 0.239 68 I C 2.354 178.415 176.117 -0.093 0.000 1.061 68 I CA 1.464 62.728 61.300 -0.058 0.000 1.317 68 I CB -0.478 37.480 38.000 -0.070 0.000 1.031 68 I HN 0.125 nan 8.210 nan 0.000 0.401 69 L N 0.503 121.637 121.223 -0.147 0.000 2.043 69 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 69 L C 2.678 179.291 176.870 -0.427 0.000 1.075 69 L CA 1.755 56.383 54.840 -0.353 0.000 0.752 69 L CB -1.279 40.616 42.059 -0.273 0.000 0.891 69 L HN 0.375 nan 8.230 nan 0.000 0.432 70 G N -0.522 108.212 108.800 -0.110 0.000 2.432 70 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 70 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 70 G C 1.767 176.691 174.900 0.039 0.000 1.135 70 G CA 0.684 45.813 45.100 0.049 0.000 0.767 70 G HN 0.290 nan 8.290 nan 0.000 0.550 71 R N -1.173 119.328 120.500 0.002 0.000 2.093 71 R HA -0.025 4.315 4.340 -0.000 0.000 0.224 71 R C 2.195 178.509 176.300 0.024 0.000 1.101 71 R CA 0.907 57.017 56.100 0.017 0.000 0.979 71 R CB -0.441 29.866 30.300 0.013 0.000 0.877 71 R HN 0.401 nan 8.270 nan 0.000 0.441 72 Y N 0.252 120.478 120.300 -0.122 0.000 2.163 72 Y HA -0.221 4.329 4.550 -0.000 0.000 0.288 72 Y C 1.441 177.336 175.900 -0.009 0.000 1.136 72 Y CA 1.671 59.702 58.100 -0.114 0.000 1.147 72 Y CB -0.579 37.749 38.460 -0.221 0.000 0.987 72 Y HN 0.095 nan 8.280 nan 0.000 0.509 73 Y N -0.222 120.014 120.300 -0.107 0.000 2.274 73 Y HA -0.216 4.334 4.550 -0.000 0.000 0.290 73 Y C 2.320 178.122 175.900 -0.163 0.000 1.145 73 Y CA 1.088 59.080 58.100 -0.180 0.000 1.203 73 Y CB -0.118 38.333 38.460 -0.016 0.000 0.984 73 Y HN 0.168 nan 8.280 nan 0.000 0.533 74 E N -0.941 119.295 120.200 0.059 0.000 2.442 74 E HA -0.030 4.319 4.350 -0.000 0.000 0.195 74 E C 1.372 177.955 176.600 -0.029 0.000 1.030 74 E CA 0.951 57.362 56.400 0.018 0.000 0.869 74 E CB 0.258 29.979 29.700 0.036 0.000 0.857 74 E HN 0.190 nan 8.360 nan 0.000 0.505 75 T N -2.642 111.871 114.554 -0.068 0.000 3.115 75 T HA 0.283 4.633 4.350 -0.000 0.000 0.256 75 T C 1.039 175.676 174.700 -0.104 0.000 0.970 75 T CA 0.338 62.400 62.100 -0.062 0.000 1.010 75 T CB 0.927 69.783 68.868 -0.020 0.000 1.151 75 T HN 0.190 nan 8.240 nan 0.000 0.479 76 G N 1.642 110.312 108.800 -0.216 0.000 2.179 76 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.220 76 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.220 76 G C 0.240 175.178 174.900 0.064 0.000 0.990 76 G CA 0.419 45.378 45.100 -0.236 0.000 0.646 76 G HN 0.819 nan 8.290 nan 0.000 0.517 77 S N -0.522 115.248 115.700 0.117 0.000 2.621 77 S HA 0.760 5.230 4.470 -0.000 0.000 0.302 77 S C 1.218 175.932 174.600 0.191 0.000 1.093 77 S CA -0.176 58.114 58.200 0.151 0.000 1.017 77 S CB 1.448 64.686 63.200 0.064 0.000 1.077 77 S HN 1.131 nan 8.310 nan 0.000 0.517 78 I N -0.942 119.684 120.570 0.093 0.000 4.082 78 I HA 0.563 4.733 4.170 -0.000 0.000 0.337 78 I C -0.150 175.972 176.117 0.008 0.000 1.352 78 I CA -0.625 60.689 61.300 0.023 0.000 1.097 78 I CB 0.064 38.035 38.000 -0.048 0.000 1.048 78 I HN 0.191 nan 8.210 nan 0.000 0.393 79 K N 4.613 125.025 120.400 0.019 0.000 2.383 79 K HA 0.342 4.661 4.320 -0.000 0.000 0.286 79 K C -2.157 174.446 176.600 0.006 0.000 1.051 79 K CA -1.929 54.364 56.287 0.009 0.000 0.974 79 K CB 0.226 32.733 32.500 0.011 0.000 0.968 79 K HN 0.155 nan 8.250 nan 0.000 0.475 80 P HA 0.085 nan 4.420 nan 0.000 0.272 80 P C 0.213 177.513 177.300 -0.001 0.000 1.230 80 P CA -0.476 62.621 63.100 -0.004 0.000 0.788 80 P CB 0.689 32.384 31.700 -0.007 0.000 0.949 81 G N 0.329 109.127 108.800 -0.003 0.000 2.750 81 G HA2 0.202 4.162 3.960 -0.000 0.000 0.250 81 G HA3 0.202 4.162 3.960 -0.000 0.000 0.250 81 G C -0.342 174.558 174.900 -0.001 0.000 1.230 81 G CA -0.522 44.577 45.100 -0.002 0.000 0.883 81 G HN 0.375 nan 8.290 nan 0.000 0.573 82 V N 1.326 121.239 119.914 -0.001 0.000 2.389 82 V HA 0.195 4.315 4.120 -0.000 0.000 0.264 82 V C 0.661 176.755 176.094 -0.000 0.000 1.049 82 V CA -0.153 62.147 62.300 0.000 0.000 0.932 82 V CB 0.349 32.172 31.823 0.000 0.000 1.011 82 V HN 0.397 nan 8.190 nan 0.000 0.475 83 I N 4.474 125.044 120.570 0.000 0.000 2.532 83 I HA 0.686 4.855 4.170 -0.000 0.000 0.292 83 I C 1.076 177.194 176.117 0.002 0.000 1.014 83 I CA 0.409 61.710 61.300 0.001 0.000 1.340 83 I CB 1.025 39.026 38.000 0.002 0.000 1.422 83 I HN 0.868 nan 8.210 nan 0.000 0.528 84 G N 3.255 112.056 108.800 0.002 0.000 2.698 84 G HA2 0.314 4.274 3.960 -0.000 0.000 0.225 84 G HA3 0.314 4.274 3.960 -0.000 0.000 0.225 84 G C -0.034 174.867 174.900 0.002 0.000 1.345 84 G CA -0.310 44.791 45.100 0.002 0.000 0.871 84 G HN 1.642 nan 8.290 nan 0.000 0.540 85 G N -1.971 106.830 108.800 0.002 0.000 2.660 85 G HA2 0.478 4.438 3.960 -0.000 0.000 0.215 85 G HA3 0.478 4.438 3.960 -0.000 0.000 0.215 85 G C 0.363 175.264 174.900 0.002 0.000 1.345 85 G CA 1.072 46.173 45.100 0.002 0.000 0.877 85 G HN 3.192 nan 8.290 nan 0.000 0.549 86 S N -1.474 114.227 115.700 0.001 0.000 2.615 86 S HA 0.744 5.214 4.470 -0.000 0.000 0.268 86 S C -1.219 173.381 174.600 0.000 0.000 1.146 86 S CA -0.656 57.545 58.200 0.001 0.000 0.818 86 S CB 2.072 65.273 63.200 0.002 0.000 1.111 86 S HN 0.929 nan 8.310 nan 0.000 0.465 87 K N 0.608 121.008 120.400 0.000 0.000 2.123 87 K HA 0.632 4.952 4.320 -0.000 0.000 0.248 87 K C -2.705 173.895 176.600 -0.000 0.000 0.969 87 K CA -1.972 54.314 56.287 -0.001 0.000 0.882 87 K CB 0.725 33.224 32.500 -0.001 0.000 1.080 87 K HN 0.491 nan 8.250 nan 0.000 0.441 88 P HA 0.101 nan 4.420 nan 0.000 0.267 88 P C 0.158 177.458 177.300 -0.000 0.000 1.200 88 P CA 0.067 63.166 63.100 -0.001 0.000 0.772 88 P CB 0.829 32.526 31.700 -0.004 0.000 0.855 89 K N 0.871 121.272 120.400 0.001 0.000 2.313 89 K HA 0.040 4.359 4.320 -0.000 0.000 0.215 89 K C 1.547 178.149 176.600 0.003 0.000 1.109 89 K CA 0.704 56.992 56.287 0.003 0.000 0.895 89 K CB -0.364 32.139 32.500 0.004 0.000 1.234 89 K HN 0.295 nan 8.250 nan 0.000 0.463 90 V N -0.843 119.074 119.914 0.004 0.000 2.599 90 V HA 0.238 4.357 4.120 -0.000 0.000 0.245 90 V C 1.452 177.546 176.094 -0.000 0.000 1.046 90 V CA 0.721 63.024 62.300 0.005 0.000 1.065 90 V CB -0.517 31.312 31.823 0.010 0.000 0.703 90 V HN 0.143 nan 8.190 nan 0.000 0.464 91 A N 1.864 124.683 122.820 -0.002 0.000 3.004 91 A HA 0.296 4.616 4.320 -0.000 0.000 0.254 91 A C 0.810 178.386 177.584 -0.013 0.000 1.857 91 A CA 0.404 52.436 52.037 -0.009 0.000 1.460 91 A CB -1.885 17.110 19.000 -0.007 0.000 0.963 91 A HN 0.545 nan 8.150 nan 0.000 0.624 92 T N 2.060 116.606 114.554 -0.014 0.000 2.932 92 T HA 0.154 4.504 4.350 -0.000 0.000 0.312 92 T C -1.239 173.447 174.700 -0.023 0.000 1.071 92 T CA -0.488 61.603 62.100 -0.015 0.000 1.128 92 T CB 0.745 69.605 68.868 -0.012 0.000 0.984 92 T HN 0.265 nan 8.240 nan 0.000 0.549 93 P HA -0.224 nan 4.420 nan 0.000 0.214 93 P C 1.580 178.859 177.300 -0.035 0.000 1.169 93 P CA 1.478 64.563 63.100 -0.025 0.000 0.908 93 P CB 0.077 31.766 31.700 -0.019 0.000 0.791 94 K N -0.537 119.843 120.400 -0.033 0.000 2.002 94 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 94 K C 1.857 178.417 176.600 -0.066 0.000 1.048 94 K CA 1.826 58.088 56.287 -0.041 0.000 0.930 94 K CB -1.576 30.907 32.500 -0.028 0.000 0.714 94 K HN -0.056 nan 8.250 nan 0.000 0.438 95 V N 1.977 121.856 119.914 -0.058 0.000 2.324 95 V HA -0.254 3.865 4.120 -0.000 0.000 0.250 95 V C 2.533 178.561 176.094 -0.110 0.000 1.060 95 V CA 1.769 64.022 62.300 -0.078 0.000 1.042 95 V CB -0.433 31.364 31.823 -0.044 0.000 0.650 95 V HN 0.246 nan 8.190 nan 0.000 0.450 96 V N -0.285 119.581 119.914 -0.080 0.000 2.407 96 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 96 V C 2.421 178.450 176.094 -0.108 0.000 1.055 96 V CA 2.327 64.579 62.300 -0.080 0.000 1.049 96 V CB -0.529 31.264 31.823 -0.051 0.000 0.662 96 V HN 0.672 nan 8.190 nan 0.000 0.455 97 E N -0.081 120.053 120.200 -0.109 0.000 2.046 97 E HA -0.198 4.151 4.350 -0.000 0.000 0.190 97 E C 2.303 178.782 176.600 -0.202 0.000 0.982 97 E CA 0.781 57.111 56.400 -0.117 0.000 0.800 97 E CB 0.024 29.674 29.700 -0.083 0.000 0.756 97 E HN 0.338 nan 8.360 nan 0.000 0.449 98 K N 0.794 121.028 120.400 -0.276 0.000 2.127 98 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 98 K C 2.054 178.114 176.600 -0.901 0.000 1.047 98 K CA 0.906 56.852 56.287 -0.569 0.000 0.927 98 K CB -0.397 31.779 32.500 -0.540 0.000 0.716 98 K HN 0.313 nan 8.250 nan 0.000 0.450 99 I N 0.642 120.896 120.570 -0.528 0.000 2.361 99 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 99 I C 2.300 178.290 176.117 -0.212 0.000 1.133 99 I CA 1.099 62.187 61.300 -0.353 0.000 1.413 99 I CB -1.416 36.484 38.000 -0.168 0.000 1.073 99 I HN 0.005 nan 8.210 nan 0.000 0.424 100 A N 0.748 123.462 122.820 -0.177 0.000 1.929 100 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 100 A C 2.494 180.039 177.584 -0.065 0.000 1.176 100 A CA 1.768 53.749 52.037 -0.093 0.000 0.628 100 A CB -0.852 18.103 19.000 -0.074 0.000 0.816 100 A HN 0.437 nan 8.150 nan 0.000 0.444 101 E N -0.565 119.576 120.200 -0.097 0.000 2.051 101 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 101 E C 1.892 178.585 176.600 0.155 0.000 0.991 101 E CA 1.350 57.757 56.400 0.011 0.000 0.799 101 E CB -1.216 28.496 29.700 0.019 0.000 0.748 101 E HN 0.867 nan 8.360 nan 0.000 0.449 102 Y N 0.259 120.533 120.300 -0.042 0.000 2.145 102 Y HA -0.163 4.386 4.550 -0.000 0.000 0.286 102 Y C 2.799 178.658 175.900 -0.069 0.000 1.145 102 Y CA 1.091 59.156 58.100 -0.059 0.000 1.148 102 Y CB 0.049 38.471 38.460 -0.064 0.000 0.981 102 Y HN 0.094 nan 8.280 nan 0.000 0.507 103 K N 0.713 121.172 120.400 0.099 0.000 2.097 103 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 103 K C 2.065 178.668 176.600 0.005 0.000 1.049 103 K CA 0.997 57.297 56.287 0.021 0.000 0.933 103 K CB -0.353 32.147 32.500 -0.001 0.000 0.717 103 K HN 0.247 nan 8.250 nan 0.000 0.442 104 R N 1.024 121.532 120.500 0.013 0.000 2.073 104 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 104 R C 2.424 178.724 176.300 0.001 0.000 1.134 104 R CA 1.570 57.672 56.100 0.003 0.000 0.952 104 R CB 0.010 30.313 30.300 0.005 0.000 0.850 104 R HN 0.265 nan 8.270 nan 0.000 0.433 105 Q N -0.277 119.532 119.800 0.015 0.000 2.002 105 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 105 Q C -0.150 175.832 176.000 -0.031 0.000 0.988 105 Q CA 1.495 57.296 55.803 -0.004 0.000 0.843 105 Q CB 0.006 28.746 28.738 0.003 0.000 0.908 105 Q HN 0.300 nan 8.270 nan 0.000 0.420 106 N N 0.187 118.861 118.700 -0.044 0.000 2.682 106 N HA 0.164 4.904 4.740 -0.000 0.000 0.252 106 N C -2.404 173.054 175.510 -0.086 0.000 1.081 106 N CA -1.138 51.863 53.050 -0.081 0.000 0.844 106 N CB 1.679 40.090 38.487 -0.127 0.000 1.167 106 N HN -0.089 nan 8.380 nan 0.000 0.523 107 P HA -0.145 nan 4.420 nan 0.000 0.222 107 P C 0.499 177.750 177.300 -0.082 0.000 1.142 107 P CA 1.299 64.365 63.100 -0.057 0.000 0.788 107 P CB 0.211 31.887 31.700 -0.039 0.000 0.767 108 T N -5.656 108.814 114.554 -0.139 0.000 3.092 108 T HA 0.262 4.612 4.350 -0.000 0.000 0.258 108 T C 0.544 174.979 174.700 -0.442 0.000 1.031 108 T CA -0.335 61.642 62.100 -0.206 0.000 0.925 108 T CB -0.518 68.242 68.868 -0.180 0.000 1.036 108 T HN 0.005 nan 8.240 nan 0.000 0.544 109 M N 2.435 121.805 119.600 -0.383 0.000 2.252 109 M HA 0.343 4.823 4.480 -0.000 0.000 0.348 109 M C -0.910 175.111 176.300 -0.465 0.000 1.334 109 M CA -0.298 54.691 55.300 -0.519 0.000 1.071 109 M CB 0.108 32.522 32.600 -0.310 0.000 1.763 109 M HN 0.044 nan 8.290 nan 0.000 0.452 110 F N 3.175 122.940 119.950 -0.308 0.000 2.444 110 F HA 0.294 4.821 4.527 -0.000 0.000 0.331 110 F C 1.471 177.076 175.800 -0.325 0.000 1.167 110 F CA 0.025 57.833 58.000 -0.321 0.000 1.262 110 F CB -0.080 38.643 39.000 -0.463 0.000 1.196 110 F HN 0.787 nan 8.300 nan 0.000 0.583 111 A N 3.446 126.324 122.820 0.097 0.000 1.917 111 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 111 A C 1.917 179.561 177.584 0.100 0.000 1.182 111 A CA 1.862 53.955 52.037 0.093 0.000 0.633 111 A CB -1.261 17.831 19.000 0.153 0.000 0.819 111 A HN 0.937 nan 8.150 nan 0.000 0.448 112 W N 0.060 121.440 121.300 0.134 0.000 2.519 112 W HA -0.011 4.649 4.660 -0.000 0.000 0.266 112 W C 1.082 177.665 176.519 0.106 0.000 1.253 112 W CA 0.942 58.346 57.345 0.099 0.000 1.274 112 W CB -0.746 28.757 29.460 0.073 0.000 1.114 112 W HN 0.479 nan 8.180 nan 0.000 0.596 113 E N 0.792 120.623 120.200 -0.616 0.000 2.216 113 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 113 E C 2.288 178.763 176.600 -0.209 0.000 0.988 113 E CA 0.843 56.894 56.400 -0.582 0.000 0.834 113 E CB -0.008 29.195 29.700 -0.828 0.000 0.772 113 E HN 0.161 nan 8.360 nan 0.000 0.479 114 I N 1.159 121.667 120.570 -0.103 0.000 2.353 114 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 114 I C 2.554 178.742 176.117 0.118 0.000 1.119 114 I CA 1.022 62.361 61.300 0.066 0.000 1.417 114 I CB -0.859 37.212 38.000 0.120 0.000 1.078 114 I HN 0.111 nan 8.210 nan 0.000 0.421 115 R N 1.396 121.955 120.500 0.098 0.000 2.073 115 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 115 R C 1.750 178.116 176.300 0.109 0.000 1.134 115 R CA 1.997 58.169 56.100 0.120 0.000 0.952 115 R CB -0.103 30.287 30.300 0.151 0.000 0.850 115 R HN 0.276 nan 8.270 nan 0.000 0.433 116 D N 0.004 120.467 120.400 0.104 0.000 2.178 116 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 116 D C 1.958 178.277 176.300 0.032 0.000 0.980 116 D CA 0.776 54.828 54.000 0.086 0.000 0.842 116 D CB -0.241 40.630 40.800 0.117 0.000 0.948 116 D HN 0.208 nan 8.370 nan 0.000 0.472 117 R N 0.348 120.840 120.500 -0.013 0.000 2.115 117 R HA 0.036 4.375 4.340 -0.000 0.000 0.226 117 R C 2.357 178.673 176.300 0.027 0.000 1.100 117 R CA 0.257 56.299 56.100 -0.097 0.000 0.980 117 R CB -0.229 29.861 30.300 -0.349 0.000 0.875 117 R HN 0.248 nan 8.270 nan 0.000 0.445 118 L N 0.365 121.681 121.223 0.155 0.000 2.156 118 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 118 L C 2.277 179.207 176.870 0.101 0.000 1.095 118 L CA 0.864 55.818 54.840 0.189 0.000 0.770 118 L CB -0.207 41.951 42.059 0.165 0.000 0.914 118 L HN 0.176 nan 8.230 nan 0.000 0.439 119 L N -0.698 120.570 121.223 0.076 0.000 2.068 119 L HA -0.083 4.256 4.340 -0.000 0.000 0.204 119 L C 2.835 179.730 176.870 0.040 0.000 1.076 119 L CA 0.977 55.850 54.840 0.055 0.000 0.753 119 L CB -0.647 41.446 42.059 0.057 0.000 0.910 119 L HN 0.176 nan 8.230 nan 0.000 0.439 120 A N -0.069 122.769 122.820 0.029 0.000 1.972 120 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 120 A C 1.912 179.501 177.584 0.010 0.000 1.169 120 A CA 1.471 53.515 52.037 0.011 0.000 0.635 120 A CB -0.340 18.653 19.000 -0.011 0.000 0.810 120 A HN 0.503 nan 8.150 nan 0.000 0.446 121 E N -1.134 119.079 120.200 0.022 0.000 2.463 121 E HA 0.138 4.488 4.350 -0.000 0.000 0.193 121 E C -0.139 176.486 176.600 0.042 0.000 1.041 121 E CA -0.265 56.154 56.400 0.031 0.000 0.879 121 E CB 0.096 29.828 29.700 0.052 0.000 0.997 121 E HN 0.505 nan 8.360 nan 0.000 0.478 122 R N -0.475 120.048 120.500 0.040 0.000 3.863 122 R HA -0.195 4.145 4.340 -0.000 0.000 0.313 122 R C 1.152 177.476 176.300 0.040 0.000 1.202 122 R CA 0.433 56.554 56.100 0.036 0.000 0.852 122 R CB -2.520 27.796 30.300 0.026 0.000 1.292 122 R HN 0.089 nan 8.270 nan 0.000 0.519 123 V N -0.918 119.029 119.914 0.055 0.000 2.490 123 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 123 V C 1.273 177.389 176.094 0.036 0.000 1.061 123 V CA 1.795 64.125 62.300 0.050 0.000 1.064 123 V CB -0.053 31.813 31.823 0.071 0.000 0.670 123 V HN 0.487 nan 8.190 nan 0.000 0.461 124 C N -0.872 118.452 119.300 0.041 0.000 2.898 124 C HA 0.539 4.999 4.460 -0.000 0.000 0.304 124 C C -0.200 174.809 174.990 0.032 0.000 1.237 124 C CA -1.173 57.865 59.018 0.033 0.000 1.529 124 C CB 1.694 29.455 27.740 0.035 0.000 2.021 124 C HN 0.438 nan 8.230 nan 0.000 0.474 125 D N 0.565 120.981 120.400 0.026 0.000 2.478 125 D HA 0.162 4.802 4.640 -0.000 0.000 0.269 125 D C 0.751 177.067 176.300 0.028 0.000 1.232 125 D CA -0.302 53.713 54.000 0.025 0.000 1.059 125 D CB 0.432 41.244 40.800 0.019 0.000 1.104 125 D HN 0.443 nan 8.370 nan 0.000 0.566 126 N N 0.328 119.043 118.700 0.025 0.000 2.501 126 N HA -0.028 4.712 4.740 -0.000 0.000 0.195 126 N C -0.449 175.075 175.510 0.023 0.000 1.213 126 N CA 0.445 53.511 53.050 0.026 0.000 0.864 126 N CB 0.265 38.766 38.487 0.023 0.000 0.999 126 N HN 0.330 nan 8.380 nan 0.000 0.454 127 D N -2.026 118.387 120.400 0.022 0.000 2.331 127 D HA 0.045 4.685 4.640 -0.000 0.000 0.300 127 D C 1.299 177.610 176.300 0.019 0.000 1.090 127 D CA 0.457 54.468 54.000 0.019 0.000 0.905 127 D CB -0.051 40.758 40.800 0.015 0.000 1.600 127 D HN 0.025 nan 8.370 nan 0.000 0.511 128 T N 1.570 116.136 114.554 0.020 0.000 2.812 128 T HA -0.033 4.317 4.350 -0.000 0.000 0.264 128 T C 1.339 176.052 174.700 0.022 0.000 1.042 128 T CA 0.190 62.301 62.100 0.018 0.000 1.140 128 T CB 0.080 68.958 68.868 0.017 0.000 0.870 128 T HN -0.033 nan 8.240 nan 0.000 0.445 129 V N 4.718 124.650 119.914 0.030 0.000 2.717 129 V HA 0.014 4.134 4.120 -0.000 0.000 0.302 129 V C -2.337 173.779 176.094 0.036 0.000 1.097 129 V CA -1.291 61.032 62.300 0.038 0.000 1.262 129 V CB 0.239 32.090 31.823 0.048 0.000 0.846 129 V HN 0.197 nan 8.190 nan 0.000 0.485 130 P HA 0.238 nan 4.420 nan 0.000 0.276 130 P C -0.526 176.800 177.300 0.044 0.000 1.230 130 P CA -0.094 63.026 63.100 0.032 0.000 0.776 130 P CB 0.744 32.458 31.700 0.023 0.000 0.888 131 S N 1.683 117.408 115.700 0.041 0.000 2.576 131 S HA 0.019 4.489 4.470 -0.000 0.000 0.272 131 S C 1.416 176.052 174.600 0.061 0.000 1.352 131 S CA -0.502 57.727 58.200 0.049 0.000 1.021 131 S CB -0.007 63.216 63.200 0.038 0.000 0.887 131 S HN 0.176 nan 8.310 nan 0.000 0.542 132 V N 2.411 122.372 119.914 0.078 0.000 2.219 132 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 132 V C 2.876 179.014 176.094 0.073 0.000 1.053 132 V CA 2.629 64.988 62.300 0.098 0.000 1.009 132 V CB -1.669 30.227 31.823 0.121 0.000 0.636 132 V HN 1.009 nan 8.190 nan 0.000 0.445 133 S N 0.140 115.875 115.700 0.058 0.000 2.378 133 S HA -0.283 4.186 4.470 -0.000 0.000 0.229 133 S C 2.174 176.796 174.600 0.038 0.000 1.052 133 S CA 2.057 60.283 58.200 0.044 0.000 1.084 133 S CB -0.522 62.698 63.200 0.033 0.000 0.950 133 S HN 0.624 nan 8.310 nan 0.000 0.440 134 S N 1.461 117.181 115.700 0.034 0.000 2.356 134 S HA -0.017 4.453 4.470 -0.000 0.000 0.223 134 S C 1.843 176.459 174.600 0.026 0.000 1.032 134 S CA 1.284 59.499 58.200 0.026 0.000 1.005 134 S CB -0.495 62.719 63.200 0.023 0.000 0.867 134 S HN 0.439 nan 8.310 nan 0.000 0.449 135 I N 1.975 122.566 120.570 0.035 0.000 2.286 135 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 135 I C 2.181 178.317 176.117 0.031 0.000 1.115 135 I CA 0.915 62.234 61.300 0.031 0.000 1.392 135 I CB -0.452 37.576 38.000 0.047 0.000 1.065 135 I HN 0.259 nan 8.210 nan 0.000 0.418 136 N N 0.828 119.554 118.700 0.043 0.000 2.331 136 N HA -0.142 4.598 4.740 -0.000 0.000 0.180 136 N C 1.931 177.458 175.510 0.029 0.000 1.019 136 N CA 0.873 53.949 53.050 0.043 0.000 0.881 136 N CB -0.156 38.364 38.487 0.056 0.000 0.972 136 N HN 0.335 nan 8.380 nan 0.000 0.435 137 R N 0.572 121.087 120.500 0.025 0.000 2.092 137 R HA 0.027 4.367 4.340 -0.000 0.000 0.231 137 R C 1.846 178.151 176.300 0.009 0.000 1.119 137 R CA 0.735 56.845 56.100 0.017 0.000 0.970 137 R CB 0.034 30.343 30.300 0.016 0.000 0.864 137 R HN 0.054 nan 8.270 nan 0.000 0.440 138 I N 1.042 121.615 120.570 0.006 0.000 2.252 138 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 138 I C 2.215 178.328 176.117 -0.007 0.000 1.102 138 I CA 1.038 62.336 61.300 -0.005 0.000 1.385 138 I CB -0.947 37.045 38.000 -0.013 0.000 1.064 138 I HN 0.169 nan 8.210 nan 0.000 0.414 139 I N 0.659 121.228 120.570 -0.001 0.000 2.099 139 I HA -0.281 3.889 4.170 -0.000 0.000 0.239 139 I C 2.707 178.825 176.117 0.002 0.000 1.066 139 I CA 1.394 62.694 61.300 -0.000 0.000 1.324 139 I CB -1.272 36.735 38.000 0.011 0.000 1.037 139 I HN 0.269 nan 8.210 nan 0.000 0.401 140 R N 0.264 120.769 120.500 0.008 0.000 2.096 140 R HA -0.143 4.197 4.340 -0.000 0.000 0.240 140 R C 0.783 177.086 176.300 0.004 0.000 1.139 140 R CA 1.795 57.900 56.100 0.009 0.000 0.952 140 R CB -0.156 30.151 30.300 0.013 0.000 0.854 140 R HN 0.311 nan 8.270 nan 0.000 0.436 141 T N 1.300 115.855 114.554 0.002 0.000 3.389 141 T HA 0.309 4.659 4.350 -0.000 0.000 0.238 141 T C -0.651 174.045 174.700 -0.006 0.000 1.178 141 T CA -0.025 62.074 62.100 -0.001 0.000 1.117 141 T CB 0.183 69.051 68.868 -0.000 0.000 1.177 141 T HN 0.173 nan 8.240 nan 0.000 0.653 142 K N 0.000 120.395 120.400 -0.008 0.000 2.780 142 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 142 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 142 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 142 K HN 0.000 nan 8.250 nan 0.000 0.543