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 3m1p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTRRVAIGTD HPAFAIHENL ILYVKEAGDE FVPVYCGPKT AESVDYPDFA DATA SEQUENCE SRVAEMVARK EVEFGVLAAG SGIGMSIAAN KVPGVRAALC HDHYTAAMSR DATA SEQUENCE IHNDANIVCV GERTTGVEVI REIIITFLQT PFSGEERHVR RIEKIRAIEA DATA SEQUENCE SHA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.264 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 T N 1.884 116.406 114.554 -0.052 0.000 2.788 2 T HA 0.480 4.831 4.350 0.002 0.000 0.287 2 T C -0.061 174.603 174.700 -0.061 0.000 1.007 2 T CA -0.489 61.566 62.100 -0.076 0.000 1.005 2 T CB 0.813 69.655 68.868 -0.044 0.000 1.012 2 T HN 0.443 nan 8.240 nan 0.000 0.530 3 R N 1.134 121.594 120.500 -0.067 0.000 2.451 3 R HA 0.449 4.791 4.340 0.002 0.000 0.307 3 R C -0.623 175.775 176.300 0.163 0.000 0.965 3 R CA -0.895 55.224 56.100 0.031 0.000 0.865 3 R CB 1.359 31.686 30.300 0.045 0.000 1.174 3 R HN 0.607 nan 8.270 nan 0.000 0.455 4 R N 1.494 122.073 120.500 0.132 0.000 2.490 4 R HA 0.324 4.666 4.340 0.002 0.000 0.280 4 R C -0.406 176.037 176.300 0.238 0.000 1.077 4 R CA -0.456 55.737 56.100 0.156 0.000 1.065 4 R CB 1.262 31.619 30.300 0.094 0.000 1.003 4 R HN 0.302 nan 8.270 nan 0.000 0.470 5 V N 2.559 122.625 119.914 0.253 0.000 2.398 5 V HA 0.299 4.420 4.120 0.002 0.000 0.282 5 V C -0.120 176.095 176.094 0.203 0.000 1.014 5 V CA -0.885 61.590 62.300 0.292 0.000 0.838 5 V CB 1.465 33.480 31.823 0.319 0.000 1.018 5 V HN 0.934 nan 8.190 nan 0.000 0.432 6 A N 6.380 129.305 122.820 0.174 0.000 2.401 6 A HA 0.805 5.126 4.320 0.002 0.000 0.259 6 A C -0.404 177.254 177.584 0.123 0.000 1.103 6 A CA -0.066 52.048 52.037 0.128 0.000 0.789 6 A CB 0.192 19.250 19.000 0.096 0.000 1.035 6 A HN 0.774 nan 8.150 nan 0.000 0.491 7 I N 1.989 122.628 120.570 0.115 0.000 2.406 7 I HA 0.571 4.742 4.170 0.002 0.000 0.290 7 I C 0.684 176.822 176.117 0.035 0.000 0.999 7 I CA -0.191 61.186 61.300 0.128 0.000 1.124 7 I CB 2.263 40.415 38.000 0.253 0.000 1.289 7 I HN 0.715 nan 8.210 nan 0.000 0.441 8 G N 2.911 111.741 108.800 0.051 0.000 2.519 8 G HA2 0.787 4.748 3.960 0.002 0.000 0.307 8 G HA3 0.787 4.748 3.960 0.002 0.000 0.307 8 G C -0.893 174.022 174.900 0.024 0.000 1.266 8 G CA -0.452 44.654 45.100 0.010 0.000 0.970 8 G HN 0.572 nan 8.290 nan 0.000 0.481 9 T N -1.705 112.798 114.554 -0.085 0.000 2.841 9 T HA 0.700 5.051 4.350 0.002 0.000 0.296 9 T C -0.843 173.761 174.700 -0.159 0.000 1.166 9 T CA -0.606 61.467 62.100 -0.045 0.000 1.007 9 T CB 2.356 71.257 68.868 0.055 0.000 1.253 9 T HN 0.647 nan 8.240 nan 0.000 0.511 10 D N -0.845 119.533 120.400 -0.036 0.000 2.567 10 D HA 0.247 4.888 4.640 0.002 0.000 0.275 10 D C 1.403 177.715 176.300 0.020 0.000 1.195 10 D CA -0.223 53.785 54.000 0.012 0.000 1.087 10 D CB -0.330 40.553 40.800 0.139 0.000 1.165 10 D HN 0.924 nan 8.370 nan 0.000 0.609 11 H N -1.857 117.222 119.070 0.016 0.000 2.293 11 H HA 0.019 4.576 4.556 0.002 0.000 0.300 11 H C -1.112 174.272 175.328 0.094 0.000 1.082 11 H CA 1.211 57.275 56.048 0.027 0.000 1.308 11 H CB -2.250 27.515 29.762 0.005 0.000 1.375 11 H HN 0.268 nan 8.280 nan 0.000 0.495 12 P HA -0.078 nan 4.420 nan 0.000 0.218 12 P C 1.211 178.517 177.300 0.010 0.000 1.149 12 P CA 1.909 64.971 63.100 -0.063 0.000 0.817 12 P CB -0.029 31.580 31.700 -0.152 0.000 0.785 13 A N -1.309 121.510 122.820 -0.000 0.000 2.208 13 A HA -0.013 4.308 4.320 0.002 0.000 0.209 13 A C 1.855 179.491 177.584 0.086 0.000 1.161 13 A CA 0.005 52.059 52.037 0.028 0.000 0.782 13 A CB -1.607 17.398 19.000 0.008 0.000 0.816 13 A HN 0.095 nan 8.150 nan 0.000 0.477 14 F N 1.455 121.404 119.950 -0.001 0.000 2.161 14 F HA -0.168 4.361 4.527 0.002 0.000 0.300 14 F C 2.300 178.170 175.800 0.118 0.000 1.089 14 F CA 1.224 59.238 58.000 0.024 0.000 1.282 14 F CB -0.356 38.626 39.000 -0.029 0.000 1.010 14 F HN 0.254 nan 8.300 nan 0.000 0.485 15 A N 0.755 123.574 122.820 -0.002 0.000 2.084 15 A HA -0.139 4.182 4.320 0.002 0.000 0.221 15 A C 1.933 179.411 177.584 -0.176 0.000 1.161 15 A CA 1.784 53.763 52.037 -0.096 0.000 0.653 15 A CB -1.429 17.579 19.000 0.014 0.000 0.802 15 A HN 0.706 nan 8.150 nan 0.000 0.457 16 I N -3.719 116.765 120.570 -0.143 0.000 3.936 16 I HA 0.253 4.424 4.170 0.002 0.000 0.330 16 I C 1.339 177.313 176.117 -0.239 0.000 1.509 16 I CA 0.314 61.511 61.300 -0.171 0.000 1.126 16 I CB -0.504 37.452 38.000 -0.073 0.000 1.115 16 I HN 0.374 nan 8.210 nan 0.000 0.424 17 H N 0.322 119.166 119.070 -0.377 0.000 2.423 17 H HA 0.051 4.609 4.556 0.002 0.000 0.297 17 H C 1.533 176.591 175.328 -0.449 0.000 1.075 17 H CA 1.520 57.337 56.048 -0.385 0.000 1.342 17 H CB -0.203 29.257 29.762 -0.503 0.000 1.395 17 H HN 0.462 nan 8.280 nan 0.000 0.530 18 E N 0.898 120.454 120.200 -1.074 0.000 2.072 18 E HA -0.155 4.196 4.350 0.002 0.000 0.191 18 E C 1.832 178.097 176.600 -0.558 0.000 0.985 18 E CA 0.818 56.756 56.400 -0.770 0.000 0.801 18 E CB -0.082 29.210 29.700 -0.680 0.000 0.750 18 E HN 0.634 nan 8.360 nan 0.000 0.452 19 N N 1.080 119.440 118.700 -0.567 0.000 2.037 19 N HA -0.205 4.536 4.740 0.002 0.000 0.196 19 N C 2.135 176.974 175.510 -1.119 0.000 1.034 19 N CA 1.217 53.764 53.050 -0.838 0.000 0.861 19 N CB -0.329 37.800 38.487 -0.596 0.000 1.039 19 N HN 0.145 nan 8.380 nan 0.000 0.427 20 L N 1.125 122.008 121.223 -0.566 0.000 2.017 20 L HA -0.151 4.191 4.340 0.002 0.000 0.208 20 L C 2.432 179.183 176.870 -0.198 0.000 1.073 20 L CA 0.976 55.657 54.840 -0.264 0.000 0.745 20 L CB -0.540 41.484 42.059 -0.057 0.000 0.894 20 L HN 0.128 nan 8.230 nan 0.000 0.432 21 I N -0.342 120.100 120.570 -0.214 0.000 2.127 21 I HA -0.333 3.838 4.170 0.002 0.000 0.241 21 I C 2.557 178.596 176.117 -0.129 0.000 1.075 21 I CA 1.258 62.483 61.300 -0.125 0.000 1.334 21 I CB -0.300 37.605 38.000 -0.158 0.000 1.040 21 I HN 0.215 nan 8.210 nan 0.000 0.405 22 L N 0.212 121.288 121.223 -0.245 0.000 2.012 22 L HA -0.256 4.085 4.340 0.002 0.000 0.210 22 L C 2.432 179.280 176.870 -0.037 0.000 1.073 22 L CA 2.028 56.763 54.840 -0.176 0.000 0.748 22 L CB -0.860 41.046 42.059 -0.254 0.000 0.891 22 L HN 0.163 nan 8.230 nan 0.000 0.431 23 Y N -1.057 119.212 120.300 -0.051 0.000 2.274 23 Y HA -0.145 4.406 4.550 0.003 0.000 0.290 23 Y C 2.623 178.486 175.900 -0.061 0.000 1.145 23 Y CA 0.989 59.056 58.100 -0.055 0.000 1.203 23 Y CB -1.479 36.942 38.460 -0.066 0.000 0.984 23 Y HN 0.024 nan 8.280 nan 0.000 0.533 24 V N 0.266 120.233 119.914 0.087 0.000 2.295 24 V HA -0.292 3.830 4.120 0.002 0.000 0.246 24 V C 2.221 178.362 176.094 0.078 0.000 1.049 24 V CA 1.955 64.277 62.300 0.037 0.000 1.024 24 V CB -0.573 31.291 31.823 0.069 0.000 0.648 24 V HN 0.327 nan 8.190 nan 0.000 0.447 25 K N -0.143 120.312 120.400 0.092 0.000 2.103 25 K HA -0.204 4.118 4.320 0.002 0.000 0.207 25 K C 2.097 178.763 176.600 0.110 0.000 1.048 25 K CA 1.663 58.016 56.287 0.111 0.000 0.930 25 K CB -0.213 32.327 32.500 0.067 0.000 0.716 25 K HN 0.563 nan 8.250 nan 0.000 0.444 26 E N 0.466 120.720 120.200 0.089 0.000 2.204 26 E HA -0.158 4.193 4.350 0.002 0.000 0.195 26 E C 1.977 178.614 176.600 0.062 0.000 0.990 26 E CA 0.774 57.220 56.400 0.078 0.000 0.821 26 E CB -0.088 29.666 29.700 0.090 0.000 0.750 26 E HN 0.332 nan 8.360 nan 0.000 0.477 27 A N 1.214 124.047 122.820 0.022 0.000 2.024 27 A HA 0.038 4.359 4.320 0.002 0.000 0.220 27 A C 1.162 178.869 177.584 0.205 0.000 1.164 27 A CA 1.410 53.421 52.037 -0.043 0.000 0.643 27 A CB -0.140 18.592 19.000 -0.447 0.000 0.806 27 A HN 0.321 nan 8.150 nan 0.000 0.451 28 G N -2.231 106.759 108.800 0.317 0.000 2.352 28 G HA2 0.279 4.240 3.960 0.002 0.000 0.303 28 G HA3 0.279 4.240 3.960 0.002 0.000 0.303 28 G C -0.586 174.474 174.900 0.267 0.000 1.593 28 G CA 0.058 45.351 45.100 0.321 0.000 0.963 28 G HN -0.089 nan 8.290 nan 0.000 0.685 29 D N 0.260 120.736 120.400 0.126 0.000 2.221 29 D HA -0.094 4.548 4.640 0.002 0.000 0.204 29 D C 2.357 178.668 176.300 0.020 0.000 0.982 29 D CA 1.411 55.454 54.000 0.072 0.000 0.857 29 D CB 0.210 41.032 40.800 0.037 0.000 0.934 29 D HN 0.728 nan 8.370 nan 0.000 0.475 30 E N 0.334 120.487 120.200 -0.079 0.000 2.478 30 E HA -0.155 4.196 4.350 0.002 0.000 0.198 30 E C -0.211 176.184 176.600 -0.343 0.000 1.046 30 E CA 0.217 56.466 56.400 -0.251 0.000 0.870 30 E CB -0.331 29.131 29.700 -0.397 0.000 0.818 30 E HN 0.183 nan 8.360 nan 0.000 0.527 31 F N 1.217 121.211 119.950 0.073 0.000 2.404 31 F HA 0.287 4.815 4.527 0.002 0.000 0.354 31 F C -0.103 175.747 175.800 0.084 0.000 1.122 31 F CA -0.999 57.058 58.000 0.096 0.000 1.080 31 F CB 1.789 40.845 39.000 0.092 0.000 1.131 31 F HN -0.307 nan 8.300 nan 0.000 0.471 32 V N 5.706 125.764 119.914 0.239 0.000 2.328 32 V HA 0.342 4.463 4.120 0.002 0.000 0.278 32 V C -2.153 174.046 176.094 0.176 0.000 1.021 32 V CA -2.069 60.330 62.300 0.166 0.000 0.838 32 V CB 1.060 32.948 31.823 0.109 0.000 0.999 32 V HN 0.468 nan 8.190 nan 0.000 0.447 33 P HA 0.213 nan 4.420 nan 0.000 0.276 33 P C -0.704 176.685 177.300 0.148 0.000 1.230 33 P CA -0.052 63.138 63.100 0.150 0.000 0.776 33 P CB 1.384 33.154 31.700 0.117 0.000 0.888 34 V N 5.024 125.035 119.914 0.161 0.000 2.305 34 V HA 0.134 4.256 4.120 0.002 0.000 0.275 34 V C -0.369 175.831 176.094 0.178 0.000 1.020 34 V CA -0.778 61.612 62.300 0.149 0.000 0.811 34 V CB 0.341 32.232 31.823 0.113 0.000 1.031 34 V HN 0.431 nan 8.190 nan 0.000 0.439 35 Y N 4.026 124.379 120.300 0.089 0.000 2.480 35 Y HA 0.261 4.812 4.550 0.002 0.000 0.341 35 Y C 0.791 176.757 175.900 0.109 0.000 1.031 35 Y CA -0.250 57.911 58.100 0.100 0.000 1.295 35 Y CB 0.920 39.451 38.460 0.118 0.000 1.162 35 Y HN 0.650 nan 8.280 nan 0.000 0.523 36 C N 5.149 124.126 119.300 -0.539 0.000 3.240 36 C HA 0.446 4.907 4.460 0.002 0.000 0.271 36 C C 1.241 176.023 174.990 -0.348 0.000 1.534 36 C CA -0.150 58.681 59.018 -0.312 0.000 1.796 36 C CB -0.876 26.827 27.740 -0.061 0.000 2.892 36 C HN 1.092 nan 8.230 nan 0.000 0.566 37 G N 1.563 109.684 108.800 -1.131 0.000 2.532 37 G HA2 0.542 4.504 3.960 0.002 0.000 0.291 37 G HA3 0.542 4.504 3.960 0.002 0.000 0.291 37 G C -2.823 171.761 174.900 -0.527 0.000 1.349 37 G CA -0.784 43.840 45.100 -0.792 0.000 1.038 37 G HN 0.068 nan 8.290 nan 0.000 0.518 38 P HA 0.159 nan 4.420 nan 0.000 0.268 38 P C 0.326 177.646 177.300 0.033 0.000 1.205 38 P CA -0.030 62.916 63.100 -0.255 0.000 0.771 38 P CB 0.858 32.330 31.700 -0.380 0.000 0.858 39 K N 0.194 120.615 120.400 0.035 0.000 2.366 39 K HA 0.043 4.364 4.320 0.002 0.000 0.198 39 K C 0.864 177.437 176.600 -0.046 0.000 1.044 39 K CA 0.965 57.321 56.287 0.114 0.000 0.973 39 K CB -0.131 32.430 32.500 0.101 0.000 0.767 39 K HN 0.643 nan 8.250 nan 0.000 0.475 40 T N -4.355 109.922 114.554 -0.463 0.000 2.804 40 T HA 0.487 4.839 4.350 0.002 0.000 0.290 40 T C 0.537 174.342 174.700 -1.493 0.000 1.099 40 T CA -0.690 60.922 62.100 -0.813 0.000 1.011 40 T CB 1.699 70.377 68.868 -0.315 0.000 1.291 40 T HN -0.103 nan 8.240 nan 0.000 0.523 41 A N -0.075 122.130 122.820 -1.024 0.000 2.235 41 A HA 0.229 4.550 4.320 0.002 0.000 0.208 41 A C 0.880 178.307 177.584 -0.262 0.000 1.172 41 A CA 0.048 51.730 52.037 -0.591 0.000 0.786 41 A CB -1.218 17.735 19.000 -0.078 0.000 0.804 41 A HN 0.875 nan 8.150 nan 0.000 0.479 42 E N 0.384 120.422 120.200 -0.272 0.000 2.481 42 E HA 0.168 4.519 4.350 0.002 0.000 0.263 42 E C 0.010 176.525 176.600 -0.141 0.000 0.992 42 E CA 0.159 56.463 56.400 -0.160 0.000 0.938 42 E CB 0.269 29.886 29.700 -0.138 0.000 0.933 42 E HN 0.084 nan 8.360 nan 0.000 0.453 43 S N 1.764 117.348 115.700 -0.194 0.000 2.525 43 S HA 0.182 4.653 4.470 0.002 0.000 0.285 43 S C -0.053 174.390 174.600 -0.263 0.000 1.283 43 S CA -0.318 57.615 58.200 -0.445 0.000 1.072 43 S CB -0.176 62.748 63.200 -0.459 0.000 0.867 43 S HN 0.535 nan 8.310 nan 0.000 0.492 44 V N 2.190 121.995 119.914 -0.181 0.000 3.158 44 V HA 0.718 4.839 4.120 0.002 0.000 0.311 44 V C -1.126 175.066 176.094 0.163 0.000 1.181 44 V CA -1.191 61.162 62.300 0.087 0.000 1.054 44 V CB 1.960 33.943 31.823 0.266 0.000 1.085 44 V HN 0.610 nan 8.190 nan 0.000 0.446 45 D N 0.577 121.072 120.400 0.159 0.000 2.303 45 D HA 0.343 4.985 4.640 0.002 0.000 0.236 45 D C 0.504 176.870 176.300 0.109 0.000 1.068 45 D CA -0.147 53.897 54.000 0.073 0.000 0.830 45 D CB 1.440 42.199 40.800 -0.068 0.000 1.109 45 D HN 0.816 nan 8.370 nan 0.000 0.496 46 Y N 2.374 122.784 120.300 0.184 0.000 2.193 46 Y HA -0.060 4.491 4.550 0.002 0.000 0.285 46 Y C -1.118 174.871 175.900 0.147 0.000 1.166 46 Y CA 0.897 59.101 58.100 0.172 0.000 1.181 46 Y CB -2.049 36.471 38.460 0.101 0.000 0.976 46 Y HN 0.280 nan 8.280 nan 0.000 0.520 47 P HA -0.113 nan 4.420 nan 0.000 0.218 47 P C 0.923 178.188 177.300 -0.058 0.000 1.148 47 P CA 2.052 65.059 63.100 -0.154 0.000 0.822 47 P CB 0.022 31.541 31.700 -0.301 0.000 0.784 48 D N -1.448 118.899 120.400 -0.089 0.000 2.144 48 D HA -0.114 4.528 4.640 0.002 0.000 0.199 48 D C 1.648 177.789 176.300 -0.265 0.000 0.984 48 D CA 1.219 55.102 54.000 -0.195 0.000 0.834 48 D CB -0.639 39.989 40.800 -0.287 0.000 0.955 48 D HN 0.235 nan 8.370 nan 0.000 0.465 49 F N 1.034 120.983 119.950 -0.002 0.000 2.387 49 F HA 0.171 4.699 4.527 0.002 0.000 0.294 49 F C 2.425 178.236 175.800 0.019 0.000 1.093 49 F CA 0.351 58.352 58.000 0.002 0.000 1.420 49 F CB -0.406 38.600 39.000 0.012 0.000 1.086 49 F HN -0.124 nan 8.300 nan 0.000 0.531 50 A N -0.565 122.382 122.820 0.212 0.000 1.865 50 A HA -0.253 4.069 4.320 0.002 0.000 0.217 50 A C 2.391 180.021 177.584 0.076 0.000 1.191 50 A CA 2.234 54.358 52.037 0.145 0.000 0.623 50 A CB -1.329 17.774 19.000 0.171 0.000 0.826 50 A HN 0.315 nan 8.150 nan 0.000 0.444 51 S N -0.860 114.859 115.700 0.032 0.000 2.359 51 S HA -0.240 4.231 4.470 0.002 0.000 0.224 51 S C 2.235 176.825 174.600 -0.018 0.000 1.035 51 S CA 1.681 59.877 58.200 -0.007 0.000 1.018 51 S CB -0.422 62.750 63.200 -0.047 0.000 0.876 51 S HN 0.591 nan 8.310 nan 0.000 0.448 52 R N -0.007 120.466 120.500 -0.045 0.000 2.094 52 R HA -0.094 4.247 4.340 0.002 0.000 0.239 52 R C 2.171 178.474 176.300 0.005 0.000 1.137 52 R CA 2.075 58.145 56.100 -0.050 0.000 0.943 52 R CB -0.576 29.662 30.300 -0.103 0.000 0.850 52 R HN 0.416 nan 8.270 nan 0.000 0.433 53 V N 0.640 120.580 119.914 0.044 0.000 2.323 53 V HA -0.150 3.972 4.120 0.002 0.000 0.244 53 V C 2.467 178.592 176.094 0.050 0.000 1.041 53 V CA 1.680 64.014 62.300 0.057 0.000 1.025 53 V CB -0.635 31.235 31.823 0.080 0.000 0.656 53 V HN 0.526 nan 8.190 nan 0.000 0.451 54 A N -0.164 122.685 122.820 0.048 0.000 1.892 54 A HA -0.251 4.070 4.320 0.002 0.000 0.218 54 A C 2.187 179.786 177.584 0.026 0.000 1.188 54 A CA 1.927 53.989 52.037 0.041 0.000 0.631 54 A CB -0.470 18.554 19.000 0.039 0.000 0.822 54 A HN 0.540 nan 8.150 nan 0.000 0.447 55 E N -0.413 119.795 120.200 0.014 0.000 2.077 55 E HA -0.192 4.160 4.350 0.002 0.000 0.193 55 E C 2.105 178.709 176.600 0.007 0.000 0.989 55 E CA 1.417 57.819 56.400 0.004 0.000 0.800 55 E CB -0.461 29.234 29.700 -0.009 0.000 0.746 55 E HN 0.752 nan 8.360 nan 0.000 0.452 56 M N 0.278 119.886 119.600 0.012 0.000 2.108 56 M HA -0.167 4.314 4.480 0.002 0.000 0.261 56 M C 2.467 178.777 176.300 0.017 0.000 1.066 56 M CA 1.204 56.514 55.300 0.016 0.000 1.107 56 M CB -0.354 32.262 32.600 0.027 0.000 1.356 56 M HN -0.057 nan 8.290 nan 0.000 0.406 57 V N 0.302 120.231 119.914 0.026 0.000 2.261 57 V HA -0.251 3.870 4.120 0.002 0.000 0.246 57 V C 2.645 178.740 176.094 0.001 0.000 1.047 57 V CA 2.050 64.361 62.300 0.018 0.000 1.015 57 V CB -1.214 30.636 31.823 0.045 0.000 0.642 57 V HN 0.530 nan 8.190 nan 0.000 0.446 58 A N 0.095 122.918 122.820 0.006 0.000 1.908 58 A HA -0.240 4.082 4.320 0.002 0.000 0.218 58 A C 2.301 179.882 177.584 -0.006 0.000 1.181 58 A CA 1.854 53.891 52.037 -0.000 0.000 0.627 58 A CB -0.528 18.474 19.000 0.004 0.000 0.818 58 A HN 0.533 nan 8.150 nan 0.000 0.445 59 R N -1.008 119.489 120.500 -0.004 0.000 2.280 59 R HA 0.010 4.352 4.340 0.002 0.000 0.207 59 R C -0.007 176.287 176.300 -0.011 0.000 1.043 59 R CA 0.857 56.953 56.100 -0.007 0.000 1.006 59 R CB -0.171 30.126 30.300 -0.004 0.000 0.885 59 R HN 0.573 nan 8.270 nan 0.000 0.467 60 K N -0.696 119.695 120.400 -0.015 0.000 3.339 60 K HA -0.232 4.090 4.320 0.002 0.000 0.299 60 K C 0.294 176.884 176.600 -0.017 0.000 1.270 60 K CA 1.054 57.326 56.287 -0.025 0.000 0.875 60 K CB -1.278 31.203 32.500 -0.031 0.000 1.298 60 K HN 0.353 nan 8.250 nan 0.000 0.485 61 E N 0.425 120.622 120.200 -0.005 0.000 2.204 61 E HA -0.101 4.251 4.350 0.002 0.000 0.194 61 E C 0.985 177.592 176.600 0.012 0.000 0.989 61 E CA 1.422 57.825 56.400 0.004 0.000 0.824 61 E CB 0.186 29.892 29.700 0.010 0.000 0.756 61 E HN 0.407 nan 8.360 nan 0.000 0.477 62 V N -2.478 117.444 119.914 0.012 0.000 3.102 62 V HA 0.272 4.393 4.120 0.002 0.000 0.312 62 V C 0.601 176.679 176.094 -0.026 0.000 1.135 62 V CA -0.860 61.455 62.300 0.025 0.000 1.022 62 V CB 2.021 33.887 31.823 0.072 0.000 1.056 62 V HN -0.070 nan 8.190 nan 0.000 0.436 63 E N 0.282 120.443 120.200 -0.064 0.000 2.140 63 E HA 0.215 4.567 4.350 0.002 0.000 0.191 63 E C -0.443 175.905 176.600 -0.419 0.000 0.973 63 E CA 0.518 56.736 56.400 -0.305 0.000 0.829 63 E CB 0.274 29.706 29.700 -0.447 0.000 0.781 63 E HN 0.653 nan 8.360 nan 0.000 0.466 64 F N -0.780 119.256 119.950 0.144 0.000 2.593 64 F HA 0.592 5.120 4.527 0.002 0.000 0.320 64 F C 0.465 176.354 175.800 0.148 0.000 1.060 64 F CA -0.701 57.412 58.000 0.189 0.000 0.940 64 F CB 2.099 41.259 39.000 0.266 0.000 1.268 64 F HN -0.132 nan 8.300 nan 0.000 0.475 65 G N 0.497 109.515 108.800 0.362 0.000 2.482 65 G HA2 0.628 4.589 3.960 0.002 0.000 0.317 65 G HA3 0.628 4.589 3.960 0.002 0.000 0.317 65 G C -2.061 172.893 174.900 0.091 0.000 1.241 65 G CA -0.809 44.404 45.100 0.188 0.000 0.967 65 G HN 0.470 nan 8.290 nan 0.000 0.482 66 V N 2.118 122.063 119.914 0.052 0.000 2.444 66 V HA 0.503 4.624 4.120 0.002 0.000 0.294 66 V C -0.327 175.770 176.094 0.006 0.000 1.022 66 V CA -0.540 61.745 62.300 -0.025 0.000 0.850 66 V CB 1.371 33.193 31.823 -0.003 0.000 0.992 66 V HN 0.583 nan 8.190 nan 0.000 0.426 67 L N 4.528 125.735 121.223 -0.027 0.000 2.349 67 L HA 0.873 5.214 4.340 0.002 0.000 0.278 67 L C -0.020 176.843 176.870 -0.012 0.000 0.996 67 L CA -0.508 54.337 54.840 0.008 0.000 0.825 67 L CB 1.930 44.005 42.059 0.026 0.000 1.243 67 L HN 0.719 nan 8.230 nan 0.000 0.412 68 A N 2.855 125.681 122.820 0.010 0.000 2.343 68 A HA 0.978 5.299 4.320 0.002 0.000 0.316 68 A C -0.505 177.075 177.584 -0.008 0.000 1.104 68 A CA -0.078 51.958 52.037 -0.003 0.000 0.768 68 A CB 1.710 20.720 19.000 0.016 0.000 1.213 68 A HN 0.819 nan 8.150 nan 0.000 0.456 69 A N 1.317 124.114 122.820 -0.039 0.000 2.733 69 A HA 0.808 5.129 4.320 0.002 0.000 0.299 69 A C 1.146 178.676 177.584 -0.089 0.000 1.252 69 A CA 0.153 52.149 52.037 -0.068 0.000 0.677 69 A CB -0.299 18.646 19.000 -0.093 0.000 1.361 69 A HN 1.735 nan 8.150 nan 0.000 0.528 70 G N -0.060 108.665 108.800 -0.124 0.000 2.511 70 G HA2 -0.092 3.870 3.960 0.002 0.000 0.216 70 G HA3 -0.092 3.870 3.960 0.002 0.000 0.216 70 G C 1.576 176.424 174.900 -0.087 0.000 1.218 70 G CA 2.572 47.608 45.100 -0.106 0.000 0.788 70 G HN 1.609 nan 8.290 nan 0.000 0.560 71 S N -1.792 113.842 115.700 -0.110 0.000 2.514 71 S HA 0.402 4.873 4.470 0.002 0.000 0.223 71 S C 1.946 176.492 174.600 -0.090 0.000 1.046 71 S CA 0.973 59.118 58.200 -0.091 0.000 0.914 71 S CB 0.494 63.635 63.200 -0.099 0.000 0.807 71 S HN 1.724 nan 8.310 nan 0.000 0.497 72 G N 1.629 110.355 108.800 -0.122 0.000 2.225 72 G HA2 -0.282 3.679 3.960 0.002 0.000 0.254 72 G HA3 -0.282 3.679 3.960 0.002 0.000 0.254 72 G C 0.703 175.534 174.900 -0.116 0.000 0.988 72 G CA 0.401 45.438 45.100 -0.105 0.000 0.625 72 G HN 0.522 nan 8.290 nan 0.000 0.527 73 I N 1.217 121.705 120.570 -0.137 0.000 2.142 73 I HA -0.004 4.167 4.170 0.002 0.000 0.240 73 I C 3.042 179.074 176.117 -0.142 0.000 1.078 73 I CA 1.837 63.070 61.300 -0.112 0.000 1.343 73 I CB -0.582 37.360 38.000 -0.097 0.000 1.046 73 I HN 0.265 nan 8.210 nan 0.000 0.405 74 G N 0.688 109.295 108.800 -0.321 0.000 2.418 74 G HA2 -0.228 3.733 3.960 0.002 0.000 0.217 74 G HA3 -0.228 3.733 3.960 0.002 0.000 0.217 74 G C 1.664 176.509 174.900 -0.092 0.000 1.158 74 G CA 0.487 45.336 45.100 -0.419 0.000 0.771 74 G HN 0.104 nan 8.290 nan 0.000 0.545 75 M N 1.141 120.652 119.600 -0.147 0.000 2.082 75 M HA -0.094 4.388 4.480 0.002 0.000 0.258 75 M C 2.748 179.080 176.300 0.052 0.000 1.069 75 M CA 1.598 56.928 55.300 0.051 0.000 1.102 75 M CB -1.296 31.307 32.600 0.004 0.000 1.336 75 M HN 0.351 nan 8.290 nan 0.000 0.404 76 S N 0.251 115.954 115.700 0.005 0.000 2.368 76 S HA -0.051 4.421 4.470 0.002 0.000 0.224 76 S C 1.907 176.529 174.600 0.037 0.000 1.029 76 S CA 0.865 59.074 58.200 0.015 0.000 0.988 76 S CB -0.109 63.090 63.200 -0.002 0.000 0.838 76 S HN 0.397 nan 8.310 nan 0.000 0.462 77 I N 1.546 122.143 120.570 0.045 0.000 2.163 77 I HA -0.124 4.047 4.170 0.002 0.000 0.240 77 I C 2.849 179.015 176.117 0.081 0.000 1.081 77 I CA 1.139 62.476 61.300 0.061 0.000 1.353 77 I CB -0.633 37.410 38.000 0.071 0.000 1.054 77 I HN 0.354 nan 8.210 nan 0.000 0.407 78 A N 0.885 123.784 122.820 0.132 0.000 1.865 78 A HA -0.206 4.115 4.320 0.002 0.000 0.217 78 A C 2.541 180.170 177.584 0.075 0.000 1.191 78 A CA 2.131 54.238 52.037 0.116 0.000 0.623 78 A CB -1.037 18.067 19.000 0.173 0.000 0.826 78 A HN 0.442 nan 8.150 nan 0.000 0.444 79 A N -0.122 122.746 122.820 0.079 0.000 1.933 79 A HA -0.183 4.139 4.320 0.002 0.000 0.218 79 A C 1.856 179.468 177.584 0.046 0.000 1.175 79 A CA 1.680 53.752 52.037 0.060 0.000 0.628 79 A CB -0.610 18.427 19.000 0.061 0.000 0.814 79 A HN 0.552 nan 8.150 nan 0.000 0.444 80 N N -0.152 118.574 118.700 0.043 0.000 2.512 80 N HA -0.067 4.675 4.740 0.002 0.000 0.183 80 N C 1.010 176.535 175.510 0.025 0.000 1.073 80 N CA 0.633 53.703 53.050 0.034 0.000 0.911 80 N CB -0.066 38.440 38.487 0.032 0.000 0.964 80 N HN 0.303 nan 8.380 nan 0.000 0.447 81 K N 0.506 120.920 120.400 0.024 0.000 2.439 81 K HA 0.083 4.404 4.320 0.002 0.000 0.197 81 K C 0.204 176.811 176.600 0.013 0.000 1.041 81 K CA 0.072 56.366 56.287 0.012 0.000 0.970 81 K CB -0.086 32.420 32.500 0.010 0.000 0.773 81 K HN -0.013 nan 8.250 nan 0.000 0.479 82 V N 4.102 124.027 119.914 0.018 0.000 2.406 82 V HA 0.137 4.258 4.120 0.002 0.000 0.272 82 V C -2.303 173.801 176.094 0.017 0.000 1.043 82 V CA -2.025 60.284 62.300 0.015 0.000 0.915 82 V CB 1.017 32.849 31.823 0.016 0.000 0.988 82 V HN -0.012 nan 8.190 nan 0.000 0.466 83 P HA 0.291 nan 4.420 nan 0.000 0.268 83 P C 0.970 178.277 177.300 0.012 0.000 1.204 83 P CA 1.018 64.129 63.100 0.017 0.000 0.768 83 P CB 0.820 32.531 31.700 0.018 0.000 0.842 84 G N 0.921 109.727 108.800 0.010 0.000 2.213 84 G HA2 -0.199 3.762 3.960 0.002 0.000 0.236 84 G HA3 -0.199 3.762 3.960 0.002 0.000 0.236 84 G C 0.000 174.904 174.900 0.005 0.000 0.991 84 G CA -0.174 44.927 45.100 0.002 0.000 0.629 84 G HN 0.540 nan 8.290 nan 0.000 0.517 85 V N 1.488 121.413 119.914 0.017 0.000 2.509 85 V HA 0.623 4.744 4.120 0.002 0.000 0.284 85 V C 0.615 176.730 176.094 0.035 0.000 1.047 85 V CA -0.346 61.973 62.300 0.031 0.000 0.952 85 V CB 1.448 33.294 31.823 0.038 0.000 0.988 85 V HN 0.330 nan 8.190 nan 0.000 0.469 86 R N 3.550 124.080 120.500 0.050 0.000 2.415 86 R HA 0.633 4.975 4.340 0.002 0.000 0.292 86 R C -0.583 175.774 176.300 0.096 0.000 1.295 86 R CA -0.300 55.833 56.100 0.056 0.000 1.137 86 R CB 1.667 31.985 30.300 0.030 0.000 1.135 86 R HN 0.762 nan 8.270 nan 0.000 0.560 87 A N 1.864 124.729 122.820 0.075 0.000 2.260 87 A HA 0.712 5.034 4.320 0.002 0.000 0.314 87 A C -0.243 177.372 177.584 0.051 0.000 1.257 87 A CA -0.529 51.548 52.037 0.067 0.000 0.871 87 A CB 1.053 20.080 19.000 0.045 0.000 1.166 87 A HN 0.672 nan 8.150 nan 0.000 0.522 88 A N 2.841 125.690 122.820 0.047 0.000 2.258 88 A HA 0.569 4.890 4.320 0.002 0.000 0.316 88 A C -0.437 177.136 177.584 -0.019 0.000 1.279 88 A CA -0.515 51.546 52.037 0.041 0.000 0.876 88 A CB 0.273 19.338 19.000 0.108 0.000 1.170 88 A HN 1.297 nan 8.150 nan 0.000 0.520 89 L N 3.897 125.122 121.223 0.003 0.000 2.385 89 L HA 0.423 4.764 4.340 0.002 0.000 0.281 89 L C -0.475 176.415 176.870 0.034 0.000 1.106 89 L CA 0.090 54.929 54.840 -0.001 0.000 0.856 89 L CB -0.386 41.678 42.059 0.009 0.000 1.186 89 L HN 0.652 nan 8.230 nan 0.000 0.453 90 C N 5.169 124.467 119.300 -0.004 0.000 2.435 90 C HA 0.548 5.009 4.460 0.002 0.000 0.333 90 C C 1.004 176.014 174.990 0.032 0.000 1.202 90 C CA -0.483 58.529 59.018 -0.010 0.000 1.830 90 C CB 1.363 29.050 27.740 -0.088 0.000 2.326 90 C HN 0.945 nan 8.230 nan 0.000 0.507 91 H N 0.138 119.203 119.070 -0.007 0.000 3.233 91 H HA 0.274 4.831 4.556 0.002 0.000 0.263 91 H C -0.612 174.723 175.328 0.011 0.000 1.168 91 H CA 0.046 56.091 56.048 -0.005 0.000 1.159 91 H CB 0.453 30.215 29.762 0.001 0.000 1.593 91 H HN 0.812 nan 8.280 nan 0.000 0.580 92 D N -0.679 119.523 120.400 -0.331 0.000 2.792 92 D HA -0.061 4.580 4.640 0.002 0.000 0.335 92 D C 0.577 176.820 176.300 -0.095 0.000 1.353 92 D CA -0.582 53.321 54.000 -0.160 0.000 0.839 92 D CB 0.610 41.327 40.800 -0.138 0.000 1.396 92 D HN -0.029 nan 8.370 nan 0.000 0.479 93 H N -0.661 118.359 119.070 -0.082 0.000 2.353 93 H HA -0.157 4.400 4.556 0.002 0.000 0.300 93 H C 1.329 176.633 175.328 -0.041 0.000 1.090 93 H CA 1.817 57.832 56.048 -0.055 0.000 1.327 93 H CB -0.062 29.682 29.762 -0.030 0.000 1.383 93 H HN 0.490 nan 8.280 nan 0.000 0.508 94 Y N 2.093 122.370 120.300 -0.038 0.000 2.114 94 Y HA -0.267 4.284 4.550 0.002 0.000 0.284 94 Y C 3.021 178.828 175.900 -0.154 0.000 1.143 94 Y CA 3.087 61.144 58.100 -0.073 0.000 1.135 94 Y CB -0.656 37.799 38.460 -0.009 0.000 0.980 94 Y HN 0.357 nan 8.280 nan 0.000 0.499 95 T N -1.285 113.217 114.554 -0.087 0.000 2.759 95 T HA -0.216 4.135 4.350 0.002 0.000 0.269 95 T C 2.057 176.653 174.700 -0.174 0.000 1.042 95 T CA 1.306 63.321 62.100 -0.142 0.000 1.140 95 T CB -1.115 67.676 68.868 -0.127 0.000 0.864 95 T HN 0.406 nan 8.240 nan 0.000 0.455 96 A N 2.026 124.737 122.820 -0.182 0.000 1.877 96 A HA 0.304 4.625 4.320 0.002 0.000 0.216 96 A C 2.840 180.324 177.584 -0.167 0.000 1.186 96 A CA 1.971 53.949 52.037 -0.099 0.000 0.620 96 A CB -1.418 17.508 19.000 -0.123 0.000 0.822 96 A HN 0.740 nan 8.150 nan 0.000 0.443 97 A N -0.914 121.688 122.820 -0.363 0.000 1.873 97 A HA -0.078 4.243 4.320 0.002 0.000 0.215 97 A C 2.192 179.540 177.584 -0.394 0.000 1.186 97 A CA 1.912 53.710 52.037 -0.399 0.000 0.616 97 A CB -0.481 18.229 19.000 -0.484 0.000 0.823 97 A HN 0.417 nan 8.150 nan 0.000 0.442 98 M N 0.929 120.223 119.600 -0.511 0.000 2.117 98 M HA -0.133 4.348 4.480 0.002 0.000 0.262 98 M C 2.504 178.601 176.300 -0.340 0.000 1.065 98 M CA 1.974 56.927 55.300 -0.579 0.000 1.114 98 M CB -1.600 30.609 32.600 -0.651 0.000 1.361 98 M HN 0.689 nan 8.290 nan 0.000 0.408 99 S N 0.381 115.972 115.700 -0.182 0.000 2.387 99 S HA -0.150 4.321 4.470 0.002 0.000 0.230 99 S C 2.009 176.569 174.600 -0.067 0.000 1.035 99 S CA 0.901 59.079 58.200 -0.038 0.000 1.014 99 S CB -0.296 62.968 63.200 0.106 0.000 0.836 99 S HN 0.385 nan 8.310 nan 0.000 0.466 100 R N 1.076 121.474 120.500 -0.170 0.000 2.062 100 R HA 0.298 4.639 4.340 0.002 0.000 0.226 100 R C 2.458 178.744 176.300 -0.023 0.000 1.125 100 R CA 1.209 57.195 56.100 -0.190 0.000 0.966 100 R CB -1.027 29.075 30.300 -0.331 0.000 0.861 100 R HN 0.505 nan 8.270 nan 0.000 0.433 101 I N 0.383 120.873 120.570 -0.133 0.000 2.179 101 I HA -0.269 3.903 4.170 0.002 0.000 0.242 101 I C 2.283 178.381 176.117 -0.031 0.000 1.088 101 I CA 1.424 62.654 61.300 -0.116 0.000 1.357 101 I CB -0.337 37.470 38.000 -0.322 0.000 1.051 101 I HN 0.161 nan 8.210 nan 0.000 0.409 102 H N 0.305 119.251 119.070 -0.206 0.000 2.370 102 H HA 0.122 4.680 4.556 0.002 0.000 0.304 102 H C 1.578 176.853 175.328 -0.088 0.000 1.055 102 H CA 0.907 56.684 56.048 -0.453 0.000 1.373 102 H CB -0.277 29.262 29.762 -0.372 0.000 1.423 102 H HN 0.303 nan 8.280 nan 0.000 0.533 103 N N 1.073 119.808 118.700 0.058 0.000 2.280 103 N HA -0.065 4.676 4.740 0.002 0.000 0.192 103 N C -0.143 175.272 175.510 -0.158 0.000 1.109 103 N CA 0.282 53.326 53.050 -0.010 0.000 0.855 103 N CB 0.557 39.058 38.487 0.023 0.000 0.974 103 N HN 0.161 nan 8.380 nan 0.000 0.482 104 D N 1.320 121.570 120.400 -0.250 0.000 2.692 104 D HA -0.199 4.443 4.640 0.002 0.000 0.233 104 D C -0.193 176.006 176.300 -0.167 0.000 1.172 104 D CA 0.372 54.131 54.000 -0.401 0.000 0.636 104 D CB -1.070 39.087 40.800 -1.071 0.000 1.028 104 D HN 0.398 nan 8.370 nan 0.000 0.419 105 A N 1.102 123.893 122.820 -0.048 0.000 2.540 105 A HA 0.275 4.596 4.320 0.002 0.000 0.239 105 A C 1.347 179.074 177.584 0.239 0.000 1.061 105 A CA 0.470 52.581 52.037 0.123 0.000 0.758 105 A CB 0.241 19.419 19.000 0.296 0.000 0.991 105 A HN 0.556 nan 8.150 nan 0.000 0.502 106 N N 0.784 119.670 118.700 0.310 0.000 2.197 106 N HA 0.196 4.937 4.740 0.002 0.000 0.201 106 N C -0.373 175.467 175.510 0.551 0.000 1.148 106 N CA 0.175 53.472 53.050 0.412 0.000 0.883 106 N CB 0.202 38.765 38.487 0.127 0.000 1.012 106 N HN 0.494 nan 8.380 nan 0.000 0.507 107 I N 0.725 121.549 120.570 0.423 0.000 2.466 107 I HA 0.311 4.483 4.170 0.002 0.000 0.289 107 I C -1.001 175.033 176.117 -0.137 0.000 1.026 107 I CA -1.338 60.070 61.300 0.181 0.000 1.078 107 I CB 2.797 40.854 38.000 0.095 0.000 1.249 107 I HN -0.201 nan 8.210 nan 0.000 0.429 108 V N 6.426 125.932 119.914 -0.681 0.000 2.439 108 V HA 0.441 4.562 4.120 0.002 0.000 0.282 108 V C -0.469 175.397 176.094 -0.381 0.000 1.039 108 V CA -0.065 61.697 62.300 -0.897 0.000 0.913 108 V CB 1.251 32.072 31.823 -1.669 0.000 0.983 108 V HN 0.894 nan 8.190 nan 0.000 0.460 109 C N 6.270 125.428 119.300 -0.237 0.000 2.456 109 C HA 0.864 5.325 4.460 0.002 0.000 0.325 109 C C -0.069 174.856 174.990 -0.108 0.000 1.217 109 C CA -0.706 58.236 59.018 -0.128 0.000 1.687 109 C CB 0.888 28.585 27.740 -0.071 0.000 2.270 109 C HN 0.926 nan 8.230 nan 0.000 0.499 110 V N 0.299 120.166 119.914 -0.079 0.000 3.078 110 V HA 1.011 5.132 4.120 0.002 0.000 0.311 110 V C -0.169 175.900 176.094 -0.041 0.000 1.138 110 V CA -0.424 61.845 62.300 -0.053 0.000 1.007 110 V CB 1.631 33.423 31.823 -0.050 0.000 1.045 110 V HN 1.090 nan 8.190 nan 0.000 0.432 111 G N 0.583 109.365 108.800 -0.030 0.000 2.384 111 G HA2 0.451 4.412 3.960 0.002 0.000 0.316 111 G HA3 0.451 4.412 3.960 0.002 0.000 0.316 111 G C 0.250 175.135 174.900 -0.024 0.000 1.160 111 G CA -0.078 45.000 45.100 -0.037 0.000 0.936 111 G HN 0.928 nan 8.290 nan 0.000 0.455 112 E N 2.506 122.691 120.200 -0.026 0.000 2.153 112 E HA -0.110 4.242 4.350 0.002 0.000 0.194 112 E C 1.950 178.540 176.600 -0.017 0.000 0.988 112 E CA 0.794 57.185 56.400 -0.015 0.000 0.811 112 E CB 0.191 29.881 29.700 -0.017 0.000 0.746 112 E HN 0.628 nan 8.360 nan 0.000 0.466 113 R N -0.528 119.956 120.500 -0.027 0.000 2.276 113 R HA 0.015 4.356 4.340 0.002 0.000 0.196 113 R C 2.193 178.482 176.300 -0.019 0.000 0.961 113 R CA 1.288 57.374 56.100 -0.023 0.000 1.024 113 R CB 0.189 30.470 30.300 -0.032 0.000 0.940 113 R HN 0.212 nan 8.270 nan 0.000 0.480 114 T N -3.898 110.645 114.554 -0.019 0.000 3.038 114 T HA 0.111 4.463 4.350 0.002 0.000 0.244 114 T C 0.837 175.536 174.700 -0.002 0.000 1.016 114 T CA 0.127 62.218 62.100 -0.014 0.000 1.098 114 T CB 0.507 69.363 68.868 -0.020 0.000 0.954 114 T HN -0.167 nan 8.240 nan 0.000 0.469 115 T N 2.019 116.574 114.554 0.001 0.000 2.792 115 T HA 0.662 5.014 4.350 0.002 0.000 0.280 115 T C 0.397 175.098 174.700 0.001 0.000 0.990 115 T CA -0.585 61.520 62.100 0.009 0.000 0.960 115 T CB 1.425 70.303 68.868 0.016 0.000 0.939 115 T HN 0.490 nan 8.240 nan 0.000 0.439 116 G N 1.169 109.967 108.800 -0.002 0.000 2.491 116 G HA2 0.285 4.247 3.960 0.002 0.000 0.238 116 G HA3 0.285 4.247 3.960 0.002 0.000 0.238 116 G C 1.517 176.411 174.900 -0.011 0.000 1.277 116 G CA -0.254 44.843 45.100 -0.006 0.000 0.851 116 G HN 0.794 nan 8.290 nan 0.000 0.573 117 V N -0.320 119.598 119.914 0.008 0.000 2.380 117 V HA -0.165 3.956 4.120 0.002 0.000 0.251 117 V C 2.075 178.126 176.094 -0.072 0.000 1.063 117 V CA 2.327 64.648 62.300 0.036 0.000 1.055 117 V CB -0.430 31.462 31.823 0.114 0.000 0.657 117 V HN 0.583 nan 8.190 nan 0.000 0.455 118 E N 0.517 120.667 120.200 -0.083 0.000 2.208 118 E HA -0.037 4.315 4.350 0.002 0.000 0.193 118 E C 2.314 178.812 176.600 -0.170 0.000 0.988 118 E CA 1.403 57.711 56.400 -0.152 0.000 0.828 118 E CB -0.273 29.373 29.700 -0.089 0.000 0.763 118 E HN 0.648 nan 8.360 nan 0.000 0.478 119 V N 1.186 121.036 119.914 -0.108 0.000 2.488 119 V HA -0.148 3.973 4.120 0.002 0.000 0.246 119 V C 2.343 178.368 176.094 -0.115 0.000 1.046 119 V CA 0.896 63.144 62.300 -0.087 0.000 1.053 119 V CB -0.333 31.468 31.823 -0.037 0.000 0.679 119 V HN 0.171 nan 8.190 nan 0.000 0.458 120 I N 0.003 120.503 120.570 -0.115 0.000 2.179 120 I HA -0.279 3.892 4.170 0.002 0.000 0.242 120 I C 2.755 178.734 176.117 -0.231 0.000 1.088 120 I CA 1.798 63.035 61.300 -0.104 0.000 1.357 120 I CB -0.423 37.576 38.000 -0.002 0.000 1.051 120 I HN 0.239 nan 8.210 nan 0.000 0.409 121 R N 1.071 121.238 120.500 -0.554 0.000 2.094 121 R HA -0.281 4.060 4.340 0.002 0.000 0.239 121 R C 2.283 178.340 176.300 -0.405 0.000 1.137 121 R CA 2.326 57.852 56.100 -0.956 0.000 0.943 121 R CB -0.331 29.198 30.300 -1.285 0.000 0.850 121 R HN 0.387 nan 8.270 nan 0.000 0.433 122 E N 0.169 120.212 120.200 -0.262 0.000 2.077 122 E HA -0.201 4.150 4.350 0.002 0.000 0.193 122 E C 2.085 178.632 176.600 -0.089 0.000 0.989 122 E CA 1.519 57.845 56.400 -0.123 0.000 0.800 122 E CB -0.105 29.558 29.700 -0.061 0.000 0.746 122 E HN 0.451 nan 8.360 nan 0.000 0.452 123 I N 0.770 121.276 120.570 -0.107 0.000 2.127 123 I HA -0.315 3.856 4.170 0.002 0.000 0.241 123 I C 2.437 178.494 176.117 -0.100 0.000 1.075 123 I CA 1.130 62.368 61.300 -0.103 0.000 1.334 123 I CB -0.228 37.706 38.000 -0.110 0.000 1.040 123 I HN 0.207 nan 8.210 nan 0.000 0.405 124 I N 0.477 120.978 120.570 -0.115 0.000 2.179 124 I HA -0.307 3.864 4.170 0.002 0.000 0.242 124 I C 2.449 178.496 176.117 -0.117 0.000 1.088 124 I CA 1.655 62.894 61.300 -0.102 0.000 1.357 124 I CB -0.225 37.753 38.000 -0.036 0.000 1.051 124 I HN 0.155 nan 8.210 nan 0.000 0.409 125 I N 0.156 120.649 120.570 -0.128 0.000 2.179 125 I HA -0.285 3.887 4.170 0.002 0.000 0.242 125 I C 2.530 178.556 176.117 -0.152 0.000 1.088 125 I CA 1.639 62.848 61.300 -0.151 0.000 1.357 125 I CB -0.575 37.364 38.000 -0.103 0.000 1.051 125 I HN 0.225 nan 8.210 nan 0.000 0.409 126 T N 0.834 115.322 114.554 -0.109 0.000 2.746 126 T HA -0.225 4.126 4.350 0.002 0.000 0.267 126 T C 1.708 176.310 174.700 -0.165 0.000 1.039 126 T CA 1.519 63.534 62.100 -0.142 0.000 1.142 126 T CB -0.516 68.212 68.868 -0.234 0.000 0.866 126 T HN 0.244 nan 8.240 nan 0.000 0.444 127 F N 1.625 121.398 119.950 -0.295 0.000 2.095 127 F HA -0.068 4.461 4.527 0.002 0.000 0.298 127 F C 1.955 177.488 175.800 -0.445 0.000 1.104 127 F CA 1.279 59.084 58.000 -0.324 0.000 1.232 127 F CB -0.390 38.428 39.000 -0.302 0.000 0.987 127 F HN 0.046 nan 8.300 nan 0.000 0.475 128 L N -0.514 120.467 121.223 -0.403 0.000 2.109 128 L HA -0.186 4.155 4.340 0.002 0.000 0.207 128 L C 2.341 178.933 176.870 -0.463 0.000 1.086 128 L CA 1.269 55.645 54.840 -0.774 0.000 0.760 128 L CB -0.676 40.684 42.059 -1.165 0.000 0.910 128 L HN 0.217 nan 8.230 nan 0.000 0.437 129 Q N -0.973 118.654 119.800 -0.290 0.000 2.331 129 Q HA 0.010 4.351 4.340 0.002 0.000 0.203 129 Q C 0.252 176.223 176.000 -0.048 0.000 0.944 129 Q CA 0.450 56.217 55.803 -0.060 0.000 0.892 129 Q CB 0.230 28.943 28.738 -0.041 0.000 0.983 129 Q HN 0.358 nan 8.270 nan 0.000 0.482 130 T N 4.061 118.530 114.554 -0.141 0.000 2.761 130 T HA 0.199 4.550 4.350 0.002 0.000 0.296 130 T C -2.286 172.361 174.700 -0.088 0.000 0.934 130 T CA -1.162 60.863 62.100 -0.125 0.000 1.091 130 T CB 0.978 69.730 68.868 -0.195 0.000 0.896 130 T HN 0.077 nan 8.240 nan 0.000 0.515 131 P HA 0.248 nan 4.420 nan 0.000 0.276 131 P C -0.368 176.973 177.300 0.067 0.000 1.244 131 P CA -0.786 62.337 63.100 0.039 0.000 0.801 131 P CB 0.556 32.275 31.700 0.032 0.000 1.006 132 F N 2.204 122.135 119.950 -0.031 0.000 2.529 132 F HA 0.072 4.600 4.527 0.002 0.000 0.365 132 F C 1.692 177.500 175.800 0.014 0.000 1.102 132 F CA 0.029 58.016 58.000 -0.021 0.000 1.271 132 F CB 0.490 39.492 39.000 0.003 0.000 1.120 132 F HN 0.371 nan 8.300 nan 0.000 0.579 133 S N 3.616 118.975 115.700 -0.568 0.000 2.402 133 S HA 0.078 4.550 4.470 0.002 0.000 0.229 133 S C 1.794 176.008 174.600 -0.644 0.000 1.021 133 S CA 0.679 58.610 58.200 -0.448 0.000 0.974 133 S CB -0.978 62.136 63.200 -0.143 0.000 0.800 133 S HN 1.921 nan 8.310 nan 0.000 0.484 134 G N 0.845 108.790 108.800 -1.424 0.000 2.184 134 G HA2 -0.283 3.678 3.960 0.002 0.000 0.264 134 G HA3 -0.283 3.678 3.960 0.002 0.000 0.264 134 G C -0.155 174.547 174.900 -0.330 0.000 0.975 134 G CA 0.386 45.033 45.100 -0.755 0.000 0.642 134 G HN 0.652 nan 8.290 nan 0.000 0.536 135 E N 0.205 120.238 120.200 -0.278 0.000 2.398 135 E HA 0.285 4.636 4.350 0.002 0.000 0.263 135 E C 1.280 177.786 176.600 -0.157 0.000 1.046 135 E CA 0.283 56.575 56.400 -0.180 0.000 0.908 135 E CB 0.674 30.248 29.700 -0.209 0.000 0.963 135 E HN 0.479 nan 8.360 nan 0.000 0.431 136 E N 3.686 123.810 120.200 -0.128 0.000 2.086 136 E HA -0.321 4.030 4.350 0.002 0.000 0.200 136 E C 1.986 178.539 176.600 -0.078 0.000 1.012 136 E CA 1.952 58.308 56.400 -0.073 0.000 0.812 136 E CB 0.065 29.727 29.700 -0.063 0.000 0.743 136 E HN 0.536 nan 8.360 nan 0.000 0.453 137 R N -0.617 119.772 120.500 -0.185 0.000 2.096 137 R HA -0.163 4.178 4.340 0.002 0.000 0.235 137 R C 1.961 178.227 176.300 -0.055 0.000 1.127 137 R CA 1.966 57.972 56.100 -0.157 0.000 0.968 137 R CB -0.877 29.296 30.300 -0.213 0.000 0.861 137 R HN 0.432 nan 8.270 nan 0.000 0.440 138 H N 0.527 119.652 119.070 0.091 0.000 2.357 138 H HA -0.002 4.555 4.556 0.002 0.000 0.301 138 H C 2.297 177.768 175.328 0.238 0.000 1.082 138 H CA 1.113 57.277 56.048 0.193 0.000 1.342 138 H CB 0.118 30.092 29.762 0.355 0.000 1.389 138 H HN -0.060 nan 8.280 nan 0.000 0.511 139 V N 1.094 121.219 119.914 0.352 0.000 2.255 139 V HA -0.299 3.823 4.120 0.002 0.000 0.247 139 V C 2.520 178.695 176.094 0.135 0.000 1.051 139 V CA 2.127 64.583 62.300 0.259 0.000 1.018 139 V CB -0.520 31.426 31.823 0.205 0.000 0.641 139 V HN 0.370 nan 8.190 nan 0.000 0.445 140 R N -0.102 120.453 120.500 0.092 0.000 2.103 140 R HA -0.214 4.127 4.340 0.002 0.000 0.242 140 R C 2.521 178.858 176.300 0.062 0.000 1.142 140 R CA 1.983 58.117 56.100 0.057 0.000 0.960 140 R CB -0.180 30.139 30.300 0.031 0.000 0.858 140 R HN 0.441 nan 8.270 nan 0.000 0.439 141 R N -0.106 120.444 120.500 0.084 0.000 2.073 141 R HA -0.023 4.318 4.340 0.002 0.000 0.229 141 R C 2.363 178.703 176.300 0.066 0.000 1.120 141 R CA 1.545 57.692 56.100 0.078 0.000 0.967 141 R CB -0.295 30.064 30.300 0.099 0.000 0.862 141 R HN 0.258 nan 8.270 nan 0.000 0.436 142 I N 0.718 121.332 120.570 0.073 0.000 2.208 142 I HA -0.265 3.907 4.170 0.002 0.000 0.245 142 I C 2.442 178.571 176.117 0.021 0.000 1.097 142 I CA 1.245 62.560 61.300 0.026 0.000 1.363 142 I CB -0.164 37.819 38.000 -0.029 0.000 1.051 142 I HN 0.137 nan 8.210 nan 0.000 0.413 143 E N 1.566 121.787 120.200 0.034 0.000 2.110 143 E HA -0.215 4.136 4.350 0.002 0.000 0.193 143 E C 1.992 178.608 176.600 0.026 0.000 0.988 143 E CA 1.569 57.986 56.400 0.028 0.000 0.804 143 E CB -0.091 29.628 29.700 0.033 0.000 0.745 143 E HN 0.318 nan 8.360 nan 0.000 0.458 144 K N -0.117 120.302 120.400 0.032 0.000 2.211 144 K HA -0.048 4.273 4.320 0.002 0.000 0.203 144 K C 2.179 178.799 176.600 0.034 0.000 1.050 144 K CA 1.244 57.550 56.287 0.031 0.000 0.945 144 K CB -0.146 32.374 32.500 0.033 0.000 0.732 144 K HN 0.255 nan 8.250 nan 0.000 0.451 145 I N 0.608 121.198 120.570 0.033 0.000 2.202 145 I HA -0.257 3.915 4.170 0.002 0.000 0.242 145 I C 2.682 178.819 176.117 0.034 0.000 1.091 145 I CA 1.015 62.336 61.300 0.034 0.000 1.368 145 I CB -0.264 37.752 38.000 0.027 0.000 1.058 145 I HN 0.150 nan 8.210 nan 0.000 0.410 146 R N 1.250 121.765 120.500 0.024 0.000 2.091 146 R HA -0.201 4.141 4.340 0.002 0.000 0.238 146 R C 2.368 178.684 176.300 0.025 0.000 1.136 146 R CA 1.718 57.830 56.100 0.021 0.000 0.959 146 R CB -0.250 30.057 30.300 0.012 0.000 0.856 146 R HN 0.381 nan 8.270 nan 0.000 0.437 147 A N 1.045 123.879 122.820 0.023 0.000 1.902 147 A HA -0.152 4.169 4.320 0.002 0.000 0.217 147 A C 2.153 179.751 177.584 0.023 0.000 1.181 147 A CA 1.361 53.409 52.037 0.017 0.000 0.623 147 A CB -0.471 18.537 19.000 0.013 0.000 0.818 147 A HN 0.334 nan 8.150 nan 0.000 0.443 148 I N -0.575 120.025 120.570 0.049 0.000 2.163 148 I HA -0.289 3.882 4.170 0.002 0.000 0.243 148 I C 2.530 178.746 176.117 0.166 0.000 1.085 148 I CA 1.728 63.090 61.300 0.103 0.000 1.347 148 I CB -0.473 37.596 38.000 0.115 0.000 1.044 148 I HN 0.432 nan 8.210 nan 0.000 0.408 149 E N 0.830 121.096 120.200 0.110 0.000 2.049 149 E HA -0.279 4.072 4.350 0.002 0.000 0.198 149 E C 2.341 178.991 176.600 0.083 0.000 1.007 149 E CA 1.570 58.031 56.400 0.102 0.000 0.809 149 E CB -0.231 29.502 29.700 0.056 0.000 0.749 149 E HN 0.538 nan 8.360 nan 0.000 0.450 150 A N 1.182 124.026 122.820 0.039 0.000 1.883 150 A HA -0.230 4.091 4.320 0.002 0.000 0.217 150 A C 2.279 179.851 177.584 -0.020 0.000 1.186 150 A CA 2.132 54.176 52.037 0.011 0.000 0.624 150 A CB -0.854 18.146 19.000 0.000 0.000 0.822 150 A HN 0.363 nan 8.150 nan 0.000 0.444 151 S N -1.067 114.590 115.700 -0.072 0.000 2.493 151 S HA -0.183 4.289 4.470 0.002 0.000 0.243 151 S C 1.124 175.513 174.600 -0.352 0.000 0.991 151 S CA 1.612 59.688 58.200 -0.207 0.000 0.957 151 S CB -0.675 62.362 63.200 -0.271 0.000 0.756 151 S HN 0.750 nan 8.310 nan 0.000 0.521 152 H N 0.095 119.168 119.070 0.005 0.000 2.893 152 H HA 0.647 5.204 4.556 0.002 0.000 0.270 152 H C 1.001 176.331 175.328 0.003 0.000 1.095 152 H CA 0.117 56.168 56.048 0.005 0.000 1.186 152 H CB 0.555 30.321 29.762 0.006 0.000 1.562 152 H HN 0.541 nan 8.280 nan 0.000 0.536 153 A N 0.000 122.865 122.820 0.075 0.000 2.254 153 A HA 0.000 4.321 4.320 0.002 0.000 0.244 153 A CA 0.000 52.065 52.037 0.047 0.000 0.836 153 A CB 0.000 19.018 19.000 0.030 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486