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 1yrs_1_A DATA FIRST_RESID 18 DATA SEQUENCE NIQVVVRCRP FNLAERKASA HSIVECDPVR KEVSVRTGGL ADKSSRKTYT DATA SEQUENCE FDMVFGASTK QIDVYRSVVC PILDEVIMGY NCTIFAYGQT GTGKTFTMEG DATA SEQUENCE ERSPNEEYTW EEDPLAGIIP RTLHQIFEKL TDNGTEFSVK VSLLEIYNEE DATA SEQUENCE LFDLLNPSSD VSERLQMFDD PRNKRGVIIK GLEEITVHNK DEVYQILEKG DATA SEQUENCE AAKRTTAATL MNAYSSRSHS VFSVTIHMKE TTIDGEELVK IGKLNLVDLA DATA SEQUENCE GSENXXXXXX XXXXXXXXXN INQSLLTLGR VITALVERTP HVPYRESKLT DATA SEQUENCE RILQDSLGGR TRTSIIATIS PASLNLEETL STLEYAHRAK NILNK 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.498 175.510 -0.020 0.000 1.280 18 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 18 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 19 I N 2.926 123.485 120.570 -0.018 0.000 2.598 19 I HA 0.030 4.200 4.170 0.000 0.000 0.284 19 I C 0.053 176.178 176.117 0.015 0.000 1.140 19 I CA 0.385 61.687 61.300 0.003 0.000 1.420 19 I CB 0.767 38.767 38.000 0.001 0.000 1.387 19 I HN 0.312 nan 8.210 nan 0.000 0.553 20 Q N 5.631 125.452 119.800 0.035 0.000 2.279 20 Q HA 0.421 4.761 4.340 0.000 0.000 0.256 20 Q C -1.011 175.042 176.000 0.088 0.000 0.937 20 Q CA -0.434 55.402 55.803 0.055 0.000 0.933 20 Q CB 1.989 30.758 28.738 0.051 0.000 1.189 20 Q HN 0.410 nan 8.270 nan 0.000 0.417 21 V N 3.176 123.161 119.914 0.118 0.000 2.540 21 V HA 0.563 4.683 4.120 0.000 0.000 0.302 21 V C -0.238 175.969 176.094 0.188 0.000 1.035 21 V CA -0.831 61.563 62.300 0.157 0.000 0.873 21 V CB 1.674 33.617 31.823 0.201 0.000 0.992 21 V HN 0.621 nan 8.190 nan 0.000 0.428 22 V N 3.092 123.080 119.914 0.123 0.000 2.962 22 V HA 0.875 4.995 4.120 0.000 0.000 0.313 22 V C -0.908 175.166 176.094 -0.033 0.000 1.099 22 V CA -0.696 61.663 62.300 0.099 0.000 0.971 22 V CB 2.324 34.296 31.823 0.248 0.000 1.028 22 V HN 0.520 nan 8.190 nan 0.000 0.430 23 V N 3.980 123.826 119.914 -0.112 0.000 2.459 23 V HA 0.642 4.762 4.120 0.000 0.000 0.295 23 V C 0.004 176.130 176.094 0.054 0.000 1.029 23 V CA -0.568 61.626 62.300 -0.177 0.000 0.874 23 V CB 1.560 33.095 31.823 -0.479 0.000 0.985 23 V HN 1.042 nan 8.190 nan 0.000 0.438 24 R N 3.357 123.884 120.500 0.044 0.000 2.439 24 R HA 0.580 4.920 4.340 0.000 0.000 0.310 24 R C -1.075 175.231 176.300 0.011 0.000 0.955 24 R CA -0.326 55.825 56.100 0.084 0.000 0.853 24 R CB 1.376 31.703 30.300 0.045 0.000 1.171 24 R HN 0.797 nan 8.270 nan 0.000 0.449 25 C N 5.596 124.899 119.300 0.005 0.000 2.341 25 C HA 0.558 5.018 4.460 0.000 0.000 0.338 25 C C 0.228 175.172 174.990 -0.077 0.000 1.257 25 C CA -0.703 58.283 59.018 -0.053 0.000 1.883 25 C CB 0.311 28.012 27.740 -0.066 0.000 2.334 25 C HN 0.997 nan 8.230 nan 0.000 0.524 26 R N 6.885 127.313 120.500 -0.120 0.000 2.500 26 R HA 0.731 5.071 4.340 0.000 0.000 0.277 26 R C -2.639 173.533 176.300 -0.212 0.000 1.026 26 R CA -1.065 54.939 56.100 -0.160 0.000 1.058 26 R CB 0.582 30.778 30.300 -0.174 0.000 1.078 26 R HN 0.539 nan 8.270 nan 0.000 0.509 27 P HA 0.058 nan 4.420 nan 0.000 0.276 27 P C -0.679 176.518 177.300 -0.173 0.000 1.261 27 P CA -0.418 62.556 63.100 -0.210 0.000 0.800 27 P CB 0.512 32.146 31.700 -0.110 0.000 1.066 28 F N 0.740 120.656 119.950 -0.058 0.000 2.545 28 F HA -0.007 4.520 4.527 0.000 0.000 0.348 28 F C 1.703 177.465 175.800 -0.063 0.000 1.163 28 F CA -0.007 57.958 58.000 -0.059 0.000 1.331 28 F CB 0.137 39.107 39.000 -0.049 0.000 1.138 28 F HN 0.389 nan 8.300 nan 0.000 0.602 29 N N 1.302 120.106 118.700 0.173 0.000 2.478 29 N HA 0.245 4.985 4.740 0.000 0.000 0.275 29 N C 0.518 176.054 175.510 0.042 0.000 1.221 29 N CA -0.761 52.325 53.050 0.060 0.000 0.979 29 N CB 0.300 38.803 38.487 0.027 0.000 1.202 29 N HN 0.512 nan 8.380 nan 0.000 0.564 30 L N -0.025 121.208 121.223 0.016 0.000 1.978 30 L HA -0.149 4.191 4.340 0.000 0.000 0.218 30 L C 2.117 178.977 176.870 -0.017 0.000 1.075 30 L CA 2.540 57.381 54.840 0.002 0.000 0.767 30 L CB -1.370 40.690 42.059 0.002 0.000 0.890 30 L HN 0.780 nan 8.230 nan 0.000 0.434 31 A N -1.251 121.558 122.820 -0.018 0.000 2.024 31 A HA -0.251 4.069 4.320 0.000 0.000 0.220 31 A C 2.162 179.706 177.584 -0.067 0.000 1.164 31 A CA 2.013 54.030 52.037 -0.033 0.000 0.643 31 A CB -0.656 18.331 19.000 -0.022 0.000 0.806 31 A HN 0.701 nan 8.150 nan 0.000 0.451 32 E N -1.037 119.116 120.200 -0.078 0.000 2.170 32 E HA -0.075 4.276 4.350 0.000 0.000 0.191 32 E C 2.301 178.721 176.600 -0.301 0.000 0.981 32 E CA 0.277 56.560 56.400 -0.196 0.000 0.830 32 E CB -0.027 29.583 29.700 -0.150 0.000 0.775 32 E HN 0.382 nan 8.360 nan 0.000 0.470 33 R N 1.377 121.771 120.500 -0.176 0.000 2.062 33 R HA -0.133 4.207 4.340 0.000 0.000 0.231 33 R C 2.249 178.475 176.300 -0.123 0.000 1.136 33 R CA 1.463 57.474 56.100 -0.148 0.000 0.948 33 R CB -0.578 29.694 30.300 -0.046 0.000 0.845 33 R HN 0.228 nan 8.270 nan 0.000 0.430 34 K N 0.447 120.796 120.400 -0.085 0.000 2.442 34 K HA 0.010 4.330 4.320 0.000 0.000 0.199 34 K C 1.398 177.953 176.600 -0.075 0.000 1.044 34 K CA 1.552 57.801 56.287 -0.063 0.000 0.941 34 K CB -0.008 32.466 32.500 -0.044 0.000 0.759 34 K HN 0.044 nan 8.250 nan 0.000 0.472 35 A N 0.913 123.665 122.820 -0.113 0.000 2.379 35 A HA 0.211 4.531 4.320 0.000 0.000 0.236 35 A C 0.170 177.678 177.584 -0.127 0.000 1.272 35 A CA -0.117 51.854 52.037 -0.111 0.000 0.886 35 A CB -0.031 18.894 19.000 -0.126 0.000 0.962 35 A HN 0.258 nan 8.150 nan 0.000 0.504 36 S N -0.879 114.740 115.700 -0.135 0.000 3.711 36 S HA -0.159 4.311 4.470 0.000 0.000 0.374 36 S C 0.519 175.014 174.600 -0.176 0.000 0.969 36 S CA 0.284 58.416 58.200 -0.113 0.000 1.198 36 S CB -2.251 60.925 63.200 -0.040 0.000 0.903 36 S HN 1.711 nan 8.310 nan 0.000 0.493 37 A N 1.472 124.048 122.820 -0.407 0.000 2.511 37 A HA 0.437 4.757 4.320 0.000 0.000 0.242 37 A C 0.314 177.648 177.584 -0.417 0.000 1.069 37 A CA 0.156 51.774 52.037 -0.698 0.000 0.763 37 A CB -0.102 17.949 19.000 -1.583 0.000 1.001 37 A HN 0.846 nan 8.150 nan 0.000 0.498 38 H N 0.879 119.896 119.070 -0.089 0.000 2.691 38 H HA 0.556 5.113 4.556 0.000 0.000 0.281 38 H C 0.028 175.508 175.328 0.253 0.000 1.121 38 H CA -0.034 56.067 56.048 0.088 0.000 1.254 38 H CB 0.565 30.352 29.762 0.041 0.000 1.390 38 H HN 0.400 nan 8.280 nan 0.000 0.491 39 S N 3.634 119.609 115.700 0.458 0.000 2.546 39 S HA -0.011 4.460 4.470 0.000 0.000 0.290 39 S C 1.289 176.011 174.600 0.203 0.000 1.262 39 S CA -0.504 57.890 58.200 0.323 0.000 1.083 39 S CB -0.377 62.887 63.200 0.108 0.000 0.859 39 S HN 0.769 nan 8.310 nan 0.000 0.495 40 I N 3.410 124.081 120.570 0.169 0.000 3.735 40 I HA 0.373 4.544 4.170 0.000 0.000 0.310 40 I C -0.301 175.867 176.117 0.085 0.000 1.270 40 I CA -0.283 61.101 61.300 0.139 0.000 1.207 40 I CB 0.079 38.163 38.000 0.140 0.000 1.013 40 I HN 0.256 nan 8.210 nan 0.000 0.452 41 V N 1.530 121.473 119.914 0.049 0.000 2.628 41 V HA 0.464 4.585 4.120 0.000 0.000 0.306 41 V C -0.459 175.647 176.094 0.020 0.000 1.045 41 V CA -0.464 61.853 62.300 0.028 0.000 0.905 41 V CB 2.054 33.870 31.823 -0.012 0.000 0.997 41 V HN 0.274 nan 8.190 nan 0.000 0.436 42 E N 2.224 122.444 120.200 0.034 0.000 2.275 42 E HA 0.510 4.861 4.350 0.000 0.000 0.270 42 E C -1.651 174.968 176.600 0.032 0.000 0.882 42 E CA -0.479 55.939 56.400 0.029 0.000 0.758 42 E CB 2.088 31.809 29.700 0.035 0.000 1.195 42 E HN 0.649 nan 8.360 nan 0.000 0.419 43 C N 1.631 120.942 119.300 0.018 0.000 2.411 43 C HA 0.477 4.937 4.460 0.000 0.000 0.330 43 C C -0.294 174.702 174.990 0.009 0.000 1.224 43 C CA -0.620 58.408 59.018 0.017 0.000 1.770 43 C CB 0.877 28.620 27.740 0.004 0.000 2.297 43 C HN 0.689 nan 8.230 nan 0.000 0.507 44 D N 1.909 122.313 120.400 0.007 0.000 2.400 44 D HA 0.297 4.937 4.640 0.000 0.000 0.272 44 D C -1.775 174.508 176.300 -0.029 0.000 1.220 44 D CA -1.597 52.401 54.000 -0.004 0.000 0.897 44 D CB 1.134 41.939 40.800 0.009 0.000 1.134 44 D HN 0.139 nan 8.370 nan 0.000 0.507 45 P HA -0.213 nan 4.420 nan 0.000 0.216 45 P C 1.668 178.916 177.300 -0.087 0.000 1.157 45 P CA 0.652 63.678 63.100 -0.124 0.000 0.880 45 P CB 0.422 32.045 31.700 -0.128 0.000 0.791 46 V N 0.040 119.925 119.914 -0.050 0.000 2.287 46 V HA -0.248 3.873 4.120 0.000 0.000 0.248 46 V C 1.985 178.064 176.094 -0.025 0.000 1.053 46 V CA 1.942 64.222 62.300 -0.033 0.000 1.027 46 V CB -0.682 31.130 31.823 -0.018 0.000 0.646 46 V HN 0.038 nan 8.190 nan 0.000 0.447 47 R N -0.416 120.074 120.500 -0.016 0.000 2.310 47 R HA 0.138 4.478 4.340 0.000 0.000 0.202 47 R C 0.286 176.589 176.300 0.004 0.000 0.933 47 R CA -0.062 56.034 56.100 -0.006 0.000 1.054 47 R CB 0.074 30.373 30.300 -0.000 0.000 0.985 47 R HN 0.398 nan 8.270 nan 0.000 0.489 48 K N 1.376 121.773 120.400 -0.005 0.000 3.077 48 K HA -0.220 4.100 4.320 0.000 0.000 0.264 48 K C -0.464 176.192 176.600 0.093 0.000 1.008 48 K CA 0.968 57.269 56.287 0.024 0.000 0.740 48 K CB -1.437 31.080 32.500 0.029 0.000 1.273 48 K HN 0.509 nan 8.250 nan 0.000 0.477 49 E N -0.020 120.231 120.200 0.085 0.000 2.317 49 E HA 0.545 4.895 4.350 0.000 0.000 0.270 49 E C -1.460 175.231 176.600 0.152 0.000 0.885 49 E CA -0.836 55.643 56.400 0.131 0.000 0.760 49 E CB 2.455 32.194 29.700 0.066 0.000 1.227 49 E HN 0.030 nan 8.360 nan 0.000 0.434 50 V N 2.544 122.601 119.914 0.239 0.000 2.588 50 V HA 0.543 4.663 4.120 0.000 0.000 0.304 50 V C -1.209 175.015 176.094 0.217 0.000 1.042 50 V CA -0.276 62.146 62.300 0.203 0.000 0.877 50 V CB 1.943 33.888 31.823 0.203 0.000 0.996 50 V HN 0.618 nan 8.190 nan 0.000 0.425 51 S N 4.885 120.667 115.700 0.137 0.000 2.473 51 S HA 0.836 5.306 4.470 0.000 0.000 0.307 51 S C -1.155 173.511 174.600 0.110 0.000 1.094 51 S CA -0.486 57.781 58.200 0.112 0.000 1.070 51 S CB 1.543 64.778 63.200 0.058 0.000 1.019 51 S HN 0.747 nan 8.310 nan 0.000 0.480 52 V N 5.483 125.472 119.914 0.125 0.000 2.540 52 V HA 0.535 4.656 4.120 0.000 0.000 0.302 52 V C 0.198 176.342 176.094 0.084 0.000 1.035 52 V CA -0.999 61.370 62.300 0.114 0.000 0.873 52 V CB 1.624 33.543 31.823 0.159 0.000 0.992 52 V HN 0.886 nan 8.190 nan 0.000 0.428 53 R N 2.436 122.982 120.500 0.076 0.000 2.248 53 R HA 0.193 4.533 4.340 0.000 0.000 0.337 53 R C 1.187 177.526 176.300 0.065 0.000 1.085 53 R CA 0.569 56.706 56.100 0.062 0.000 0.934 53 R CB 0.832 31.172 30.300 0.067 0.000 1.034 53 R HN 0.991 nan 8.270 nan 0.000 0.465 54 T N 0.616 115.202 114.554 0.052 0.000 2.939 54 T HA 0.037 4.387 4.350 0.000 0.000 0.254 54 T C 1.701 176.426 174.700 0.040 0.000 1.041 54 T CA 0.734 62.865 62.100 0.051 0.000 1.142 54 T CB 0.021 68.916 68.868 0.045 0.000 0.874 54 T HN 0.548 nan 8.240 nan 0.000 0.452 55 G N 1.548 110.366 108.800 0.029 0.000 2.454 55 G HA2 0.442 4.402 3.960 0.000 0.000 0.214 55 G HA3 0.442 4.402 3.960 0.000 0.000 0.214 55 G C 0.802 175.713 174.900 0.020 0.000 1.217 55 G CA 0.341 45.453 45.100 0.020 0.000 0.799 55 G HN 1.327 nan 8.290 nan 0.000 0.538 56 G N -1.575 107.235 108.800 0.016 0.000 2.453 56 G HA2 0.421 4.381 3.960 0.000 0.000 0.665 56 G HA3 0.421 4.381 3.960 0.000 0.000 0.665 56 G C -0.655 174.234 174.900 -0.017 0.000 1.411 56 G CA -0.580 44.522 45.100 0.003 0.000 0.889 56 G HN 1.317 nan 8.290 nan 0.000 0.651 57 L N -1.077 120.120 121.223 -0.043 0.000 1.807 57 L HA 0.018 4.358 4.340 0.000 0.000 0.541 57 L C 1.440 178.294 176.870 -0.027 0.000 1.001 57 L CA 0.127 54.937 54.840 -0.050 0.000 1.192 57 L CB -1.421 40.616 42.059 -0.037 0.000 1.929 57 L HN 2.178 nan 8.230 nan 0.000 1.031 58 A N 1.796 124.599 122.820 -0.029 0.000 2.168 58 A HA -0.118 4.203 4.320 0.000 0.000 0.215 58 A C 1.595 179.175 177.584 -0.005 0.000 1.152 58 A CA 1.748 53.782 52.037 -0.006 0.000 0.716 58 A CB -0.229 18.773 19.000 0.003 0.000 0.794 58 A HN 0.916 nan 8.150 nan 0.000 0.465 59 D N -0.885 119.507 120.400 -0.013 0.000 2.137 59 D HA -0.000 4.640 4.640 0.000 0.000 0.202 59 D C 0.791 177.086 176.300 -0.008 0.000 0.970 59 D CA 1.076 55.070 54.000 -0.010 0.000 0.837 59 D CB 0.115 40.906 40.800 -0.014 0.000 0.981 59 D HN 0.315 nan 8.370 nan 0.000 0.475 60 K N -0.510 119.884 120.400 -0.009 0.000 2.565 60 K HA 0.441 4.761 4.320 0.000 0.000 0.251 60 K C -1.842 174.754 176.600 -0.006 0.000 0.956 60 K CA -0.584 55.699 56.287 -0.007 0.000 0.809 60 K CB 1.523 34.018 32.500 -0.008 0.000 1.267 60 K HN 0.129 nan 8.250 nan 0.000 0.438 61 S N 0.900 116.598 115.700 -0.003 0.000 2.578 61 S HA 0.339 4.809 4.470 0.000 0.000 0.272 61 S C -1.412 173.189 174.600 0.001 0.000 1.145 61 S CA -0.893 57.307 58.200 0.000 0.000 0.835 61 S CB 1.513 64.716 63.200 0.004 0.000 1.104 61 S HN 0.420 nan 8.310 nan 0.000 0.458 62 S N 0.176 115.878 115.700 0.003 0.000 2.617 62 S HA 0.801 5.271 4.470 0.000 0.000 0.283 62 S C -0.498 174.105 174.600 0.005 0.000 1.189 62 S CA -0.634 57.566 58.200 -0.000 0.000 1.036 62 S CB 0.466 63.666 63.200 -0.001 0.000 1.014 62 S HN 0.738 nan 8.310 nan 0.000 0.522 63 R N 1.340 121.837 120.500 -0.004 0.000 2.774 63 R HA 0.504 4.844 4.340 0.000 0.000 0.272 63 R C -1.665 174.617 176.300 -0.030 0.000 1.000 63 R CA -1.063 55.037 56.100 -0.000 0.000 0.906 63 R CB 1.481 31.783 30.300 0.004 0.000 1.227 63 R HN 0.390 nan 8.270 nan 0.000 0.468 64 K N 0.384 120.769 120.400 -0.026 0.000 2.292 64 K HA 0.438 4.758 4.320 0.000 0.000 0.257 64 K C -1.092 175.402 176.600 -0.176 0.000 0.940 64 K CA -0.185 56.027 56.287 -0.125 0.000 0.811 64 K CB 2.321 34.795 32.500 -0.042 0.000 1.120 64 K HN 0.411 nan 8.250 nan 0.000 0.428 65 T N 2.680 117.010 114.554 -0.373 0.000 2.885 65 T HA 0.649 5.000 4.350 0.000 0.000 0.285 65 T C -1.465 172.901 174.700 -0.557 0.000 1.019 65 T CA -0.466 61.466 62.100 -0.279 0.000 1.010 65 T CB 0.397 69.173 68.868 -0.154 0.000 1.022 65 T HN 0.319 nan 8.240 nan 0.000 0.466 66 Y N 0.127 120.391 120.300 -0.060 0.000 2.534 66 Y HA 0.517 5.068 4.550 0.000 0.000 0.345 66 Y C 0.274 176.056 175.900 -0.197 0.000 1.031 66 Y CA -1.009 56.951 58.100 -0.234 0.000 1.022 66 Y CB 2.096 40.454 38.460 -0.169 0.000 1.292 66 Y HN 0.420 nan 8.280 nan 0.000 0.459 67 T N 3.342 117.740 114.554 -0.259 0.000 2.829 67 T HA 0.740 5.090 4.350 0.000 0.000 0.280 67 T C -1.229 173.225 174.700 -0.410 0.000 0.999 67 T CA -0.558 61.454 62.100 -0.146 0.000 0.983 67 T CB 0.443 69.277 68.868 -0.057 0.000 0.968 67 T HN 0.332 nan 8.240 nan 0.000 0.446 68 F N 0.145 120.160 119.950 0.108 0.000 2.650 68 F HA 0.374 4.901 4.527 0.000 0.000 0.320 68 F C 1.082 176.901 175.800 0.031 0.000 1.091 68 F CA -1.353 56.698 58.000 0.085 0.000 0.962 68 F CB 0.979 40.026 39.000 0.078 0.000 1.363 68 F HN 0.442 nan 8.300 nan 0.000 0.482 69 D N 0.324 120.853 120.400 0.216 0.000 2.228 69 D HA -0.085 4.555 4.640 0.000 0.000 0.203 69 D C -0.087 176.259 176.300 0.076 0.000 0.988 69 D CA 1.819 55.886 54.000 0.111 0.000 0.864 69 D CB 0.069 40.927 40.800 0.097 0.000 0.928 69 D HN 0.239 nan 8.370 nan 0.000 0.469 70 M N -0.555 119.098 119.600 0.088 0.000 2.490 70 M HA 0.280 4.761 4.480 0.000 0.000 0.286 70 M C -1.809 174.407 176.300 -0.140 0.000 1.185 70 M CA -0.853 54.400 55.300 -0.077 0.000 0.912 70 M CB 3.277 35.839 32.600 -0.065 0.000 1.744 70 M HN -0.276 nan 8.290 nan 0.000 0.494 71 V N -0.872 118.814 119.914 -0.380 0.000 2.789 71 V HA 0.800 4.920 4.120 0.000 0.000 0.311 71 V C -1.547 174.193 176.094 -0.590 0.000 1.073 71 V CA -0.674 61.451 62.300 -0.292 0.000 0.921 71 V CB 2.093 33.863 31.823 -0.089 0.000 1.009 71 V HN 0.712 nan 8.190 nan 0.000 0.426 72 F N 1.750 121.692 119.950 -0.014 0.000 2.539 72 F HA 0.841 5.368 4.527 0.000 0.000 0.318 72 F C 0.877 176.662 175.800 -0.024 0.000 1.135 72 F CA -0.163 57.831 58.000 -0.010 0.000 0.915 72 F CB 2.310 41.308 39.000 -0.005 0.000 1.176 72 F HN 0.922 nan 8.300 nan 0.000 0.440 73 G N 0.702 109.581 108.800 0.132 0.000 2.543 73 G HA2 0.475 4.435 3.960 0.000 0.000 0.290 73 G HA3 0.475 4.435 3.960 0.000 0.000 0.290 73 G C 0.830 175.755 174.900 0.041 0.000 1.310 73 G CA -0.232 44.900 45.100 0.053 0.000 1.025 73 G HN 0.831 nan 8.290 nan 0.000 0.502 74 A N -0.477 122.330 122.820 -0.021 0.000 2.024 74 A HA -0.052 4.268 4.320 0.000 0.000 0.220 74 A C 2.505 180.080 177.584 -0.015 0.000 1.164 74 A CA 2.489 54.495 52.037 -0.051 0.000 0.643 74 A CB -0.683 18.247 19.000 -0.115 0.000 0.806 74 A HN 1.262 nan 8.150 nan 0.000 0.451 75 S N -0.702 115.006 115.700 0.014 0.000 2.603 75 S HA 0.012 4.482 4.470 0.000 0.000 0.229 75 S C 0.646 175.277 174.600 0.051 0.000 0.972 75 S CA 0.673 58.890 58.200 0.029 0.000 0.935 75 S CB -0.908 62.312 63.200 0.033 0.000 0.769 75 S HN 0.379 nan 8.310 nan 0.000 0.536 76 T N 4.099 118.697 114.554 0.073 0.000 2.834 76 T HA 0.271 4.621 4.350 0.000 0.000 0.298 76 T C 0.050 174.785 174.700 0.058 0.000 0.966 76 T CA -0.253 61.904 62.100 0.095 0.000 1.141 76 T CB 0.518 69.473 68.868 0.145 0.000 0.905 76 T HN 0.175 nan 8.240 nan 0.000 0.535 77 K N 2.790 123.220 120.400 0.050 0.000 2.106 77 K HA 0.293 4.613 4.320 0.000 0.000 0.246 77 K C 1.556 178.167 176.600 0.019 0.000 0.987 77 K CA -0.864 55.453 56.287 0.050 0.000 0.904 77 K CB 0.789 33.309 32.500 0.032 0.000 1.071 77 K HN 0.455 nan 8.250 nan 0.000 0.453 78 Q N 0.524 120.336 119.800 0.021 0.000 2.133 78 Q HA -0.201 4.139 4.340 0.000 0.000 0.208 78 Q C 1.784 177.764 176.000 -0.034 0.000 0.991 78 Q CA 1.429 57.206 55.803 -0.042 0.000 0.867 78 Q CB -0.373 28.292 28.738 -0.122 0.000 0.911 78 Q HN 0.505 nan 8.270 nan 0.000 0.417 79 I N 1.884 122.439 120.570 -0.025 0.000 2.361 79 I HA -0.234 3.936 4.170 0.000 0.000 0.251 79 I C 1.328 177.473 176.117 0.046 0.000 1.133 79 I CA 1.494 62.801 61.300 0.012 0.000 1.413 79 I CB -0.266 37.725 38.000 -0.014 0.000 1.073 79 I HN 0.067 nan 8.210 nan 0.000 0.424 80 D N -0.300 120.110 120.400 0.016 0.000 2.149 80 D HA -0.104 4.536 4.640 0.000 0.000 0.201 80 D C 2.410 178.674 176.300 -0.060 0.000 0.972 80 D CA 1.271 55.290 54.000 0.031 0.000 0.835 80 D CB -0.317 40.532 40.800 0.080 0.000 0.966 80 D HN 0.277 nan 8.370 nan 0.000 0.476 81 V N 0.805 120.605 119.914 -0.190 0.000 2.343 81 V HA -0.267 3.853 4.120 0.000 0.000 0.247 81 V C 2.252 178.261 176.094 -0.142 0.000 1.051 81 V CA 1.412 63.502 62.300 -0.352 0.000 1.036 81 V CB -0.643 30.989 31.823 -0.317 0.000 0.654 81 V HN 0.174 nan 8.190 nan 0.000 0.451 82 Y N 1.127 121.348 120.300 -0.131 0.000 2.133 82 Y HA -0.225 4.325 4.550 0.000 0.000 0.287 82 Y C 2.759 178.634 175.900 -0.042 0.000 1.134 82 Y CA 1.829 59.880 58.100 -0.081 0.000 1.133 82 Y CB -0.148 38.266 38.460 -0.077 0.000 0.987 82 Y HN 0.060 nan 8.280 nan 0.000 0.502 83 R N -0.520 119.960 120.500 -0.033 0.000 2.096 83 R HA -0.140 4.200 4.340 0.000 0.000 0.235 83 R C 2.470 178.718 176.300 -0.087 0.000 1.127 83 R CA 1.609 57.667 56.100 -0.069 0.000 0.968 83 R CB -0.343 29.985 30.300 0.047 0.000 0.861 83 R HN 0.250 nan 8.270 nan 0.000 0.440 84 S N -0.278 115.407 115.700 -0.024 0.000 2.336 84 S HA -0.077 4.393 4.470 0.000 0.000 0.216 84 S C 2.050 176.663 174.600 0.022 0.000 1.032 84 S CA 1.280 59.515 58.200 0.059 0.000 0.973 84 S CB 0.048 63.405 63.200 0.263 0.000 0.888 84 S HN 0.335 nan 8.310 nan 0.000 0.455 85 V N -0.235 119.667 119.914 -0.020 0.000 2.436 85 V HA 0.123 4.243 4.120 0.000 0.000 0.240 85 V C 1.989 178.018 176.094 -0.109 0.000 1.040 85 V CA 0.791 63.078 62.300 -0.023 0.000 1.052 85 V CB -0.959 30.872 31.823 0.013 0.000 0.707 85 V HN 0.293 nan 8.190 nan 0.000 0.469 86 V N -0.133 119.658 119.914 -0.206 0.000 2.307 86 V HA -0.233 3.887 4.120 0.000 0.000 0.245 86 V C 2.880 178.734 176.094 -0.399 0.000 1.045 86 V CA 2.183 64.317 62.300 -0.277 0.000 1.024 86 V CB -1.164 30.497 31.823 -0.271 0.000 0.651 86 V HN 0.727 nan 8.190 nan 0.000 0.449 87 C N 1.408 120.327 119.300 -0.634 0.000 2.398 87 C HA -0.086 4.375 4.460 0.000 0.000 0.276 87 C C 0.951 175.825 174.990 -0.194 0.000 1.222 87 C CA 1.989 60.730 59.018 -0.463 0.000 1.746 87 C CB -1.589 25.906 27.740 -0.408 0.000 2.039 87 C HN 0.520 nan 8.230 nan 0.000 0.470 88 P HA -0.097 nan 4.420 nan 0.000 0.217 88 P C 1.705 178.976 177.300 -0.049 0.000 1.151 88 P CA 1.480 64.537 63.100 -0.070 0.000 0.828 88 P CB -0.347 31.323 31.700 -0.049 0.000 0.788 89 I N -0.989 119.546 120.570 -0.059 0.000 2.439 89 I HA -0.184 3.987 4.170 0.000 0.000 0.251 89 I C 2.180 178.287 176.117 -0.017 0.000 1.139 89 I CA 0.808 62.089 61.300 -0.031 0.000 1.438 89 I CB -0.277 37.705 38.000 -0.029 0.000 1.085 89 I HN -0.186 nan 8.210 nan 0.000 0.427 90 L N 1.011 122.211 121.223 -0.037 0.000 2.027 90 L HA -0.213 4.127 4.340 0.000 0.000 0.206 90 L C 1.990 178.857 176.870 -0.005 0.000 1.074 90 L CA 1.958 56.790 54.840 -0.012 0.000 0.745 90 L CB -1.069 40.988 42.059 -0.004 0.000 0.898 90 L HN 0.217 nan 8.230 nan 0.000 0.433 91 D N -0.259 120.133 120.400 -0.013 0.000 2.182 91 D HA -0.209 4.431 4.640 0.000 0.000 0.201 91 D C 2.070 178.389 176.300 0.030 0.000 0.986 91 D CA 1.234 55.233 54.000 -0.002 0.000 0.847 91 D CB 0.091 40.888 40.800 -0.006 0.000 0.942 91 D HN 0.555 nan 8.370 nan 0.000 0.467 92 E N 0.092 120.327 120.200 0.057 0.000 2.072 92 E HA -0.098 4.253 4.350 0.000 0.000 0.191 92 E C 2.312 179.009 176.600 0.161 0.000 0.985 92 E CA 0.397 56.890 56.400 0.155 0.000 0.801 92 E CB 0.200 29.976 29.700 0.125 0.000 0.750 92 E HN 0.086 nan 8.360 nan 0.000 0.452 93 V N 1.310 121.275 119.914 0.084 0.000 2.392 93 V HA -0.266 3.854 4.120 0.000 0.000 0.249 93 V C 2.206 178.302 176.094 0.003 0.000 1.059 93 V CA 1.356 63.688 62.300 0.053 0.000 1.051 93 V CB -0.338 31.500 31.823 0.025 0.000 0.658 93 V HN 0.206 nan 8.190 nan 0.000 0.455 94 I N -0.762 119.799 120.570 -0.015 0.000 2.394 94 I HA -0.218 3.952 4.170 0.000 0.000 0.251 94 I C 2.292 178.371 176.117 -0.064 0.000 1.136 94 I CA 1.622 62.891 61.300 -0.052 0.000 1.425 94 I CB -0.415 37.547 38.000 -0.062 0.000 1.079 94 I HN 0.224 nan 8.210 nan 0.000 0.425 95 M N -0.670 118.899 119.600 -0.051 0.000 2.460 95 M HA 0.017 4.497 4.480 0.000 0.000 0.263 95 M C 1.406 177.561 176.300 -0.241 0.000 1.071 95 M CA 1.259 56.489 55.300 -0.117 0.000 1.096 95 M CB -0.211 32.345 32.600 -0.073 0.000 1.408 95 M HN 0.448 nan 8.290 nan 0.000 0.463 96 G N -1.023 107.658 108.800 -0.198 0.000 2.148 96 G HA2 -0.183 3.777 3.960 0.000 0.000 0.157 96 G HA3 -0.183 3.777 3.960 0.000 0.000 0.157 96 G C -0.459 174.309 174.900 -0.219 0.000 1.012 96 G CA -0.794 44.170 45.100 -0.227 0.000 0.677 96 G HN 0.294 nan 8.290 nan 0.000 0.506 97 Y N 0.612 120.891 120.300 -0.035 0.000 2.432 97 Y HA 0.661 5.211 4.550 0.000 0.000 0.322 97 Y C 0.592 176.474 175.900 -0.030 0.000 1.246 97 Y CA -1.466 56.617 58.100 -0.029 0.000 1.268 97 Y CB 0.899 39.346 38.460 -0.021 0.000 1.276 97 Y HN 0.032 nan 8.280 nan 0.000 0.499 98 N N 0.530 119.340 118.700 0.183 0.000 2.421 98 N HA 0.439 5.179 4.740 0.000 0.000 0.285 98 N C -1.460 174.081 175.510 0.051 0.000 1.027 98 N CA -0.134 52.963 53.050 0.078 0.000 0.918 98 N CB 1.280 39.797 38.487 0.051 0.000 1.152 98 N HN 0.453 nan 8.380 nan 0.000 0.485 99 C N 0.676 119.994 119.300 0.030 0.000 2.712 99 C HA 0.701 5.161 4.460 0.000 0.000 0.308 99 C C -0.021 174.962 174.990 -0.012 0.000 1.201 99 C CA -0.501 58.522 59.018 0.009 0.000 1.554 99 C CB 1.831 29.578 27.740 0.011 0.000 2.117 99 C HN 0.618 nan 8.230 nan 0.000 0.480 100 T N 2.603 117.142 114.554 -0.026 0.000 2.900 100 T HA 0.708 5.058 4.350 0.000 0.000 0.295 100 T C -0.981 173.668 174.700 -0.084 0.000 1.044 100 T CA -0.302 61.737 62.100 -0.101 0.000 0.995 100 T CB 1.154 69.926 68.868 -0.159 0.000 1.072 100 T HN 0.491 nan 8.240 nan 0.000 0.473 101 I N 2.517 122.995 120.570 -0.153 0.000 2.500 101 I HA 0.438 4.608 4.170 0.000 0.000 0.286 101 I C -1.150 174.914 176.117 -0.088 0.000 1.063 101 I CA -0.715 60.560 61.300 -0.040 0.000 1.062 101 I CB 1.415 39.413 38.000 -0.004 0.000 1.223 101 I HN 0.499 nan 8.210 nan 0.000 0.435 102 F N 4.145 124.139 119.950 0.074 0.000 2.397 102 F HA 0.718 5.245 4.527 0.000 0.000 0.331 102 F C 0.622 176.483 175.800 0.103 0.000 1.090 102 F CA -0.511 57.548 58.000 0.099 0.000 1.065 102 F CB 1.670 40.745 39.000 0.124 0.000 1.184 102 F HN 0.413 nan 8.300 nan 0.000 0.499 103 A N 3.168 126.180 122.820 0.320 0.000 2.304 103 A HA 0.624 4.944 4.320 0.000 0.000 0.314 103 A C -2.009 175.722 177.584 0.245 0.000 1.187 103 A CA -0.513 51.652 52.037 0.214 0.000 0.810 103 A CB 0.447 19.522 19.000 0.125 0.000 1.183 103 A HN 0.711 nan 8.150 nan 0.000 0.487 104 Y N 1.617 121.959 120.300 0.070 0.000 2.462 104 Y HA 0.671 5.221 4.550 0.000 0.000 0.346 104 Y C 0.232 176.106 175.900 -0.044 0.000 0.976 104 Y CA 0.385 58.486 58.100 0.003 0.000 1.044 104 Y CB 2.106 40.553 38.460 -0.021 0.000 1.230 104 Y HN 1.489 nan 8.280 nan 0.000 0.455 105 G N 4.047 112.501 108.800 -0.578 0.000 2.361 105 G HA2 0.097 4.057 3.960 0.000 0.000 0.305 105 G HA3 0.097 4.057 3.960 0.000 0.000 0.305 105 G C -1.872 172.827 174.900 -0.335 0.000 1.367 105 G CA -0.942 43.953 45.100 -0.343 0.000 0.951 105 G HN 0.828 nan 8.290 nan 0.000 0.615 106 Q N -0.181 119.494 119.800 -0.208 0.000 2.432 106 Q HA 0.431 4.771 4.340 0.000 0.000 0.264 106 Q C 0.244 176.170 176.000 -0.123 0.000 1.035 106 Q CA 0.372 56.079 55.803 -0.159 0.000 0.908 106 Q CB 0.330 29.010 28.738 -0.097 0.000 1.280 106 Q HN 0.528 nan 8.270 nan 0.000 0.455 107 T N 2.259 116.748 114.554 -0.108 0.000 2.902 107 T HA 0.322 4.672 4.350 0.000 0.000 0.301 107 T C 0.798 175.465 174.700 -0.054 0.000 1.012 107 T CA 0.835 62.888 62.100 -0.078 0.000 1.151 107 T CB 0.302 69.128 68.868 -0.069 0.000 0.946 107 T HN 0.951 nan 8.240 nan 0.000 0.542 108 G N 2.451 111.227 108.800 -0.040 0.000 2.141 108 G HA2 -0.293 3.668 3.960 0.000 0.000 0.231 108 G HA3 -0.293 3.668 3.960 0.000 0.000 0.231 108 G C 0.785 175.661 174.900 -0.040 0.000 0.984 108 G CA 0.487 45.568 45.100 -0.031 0.000 0.660 108 G HN 0.955 nan 8.290 nan 0.000 0.525 109 T N -3.110 111.418 114.554 -0.044 0.000 3.014 109 T HA 0.500 4.850 4.350 0.000 0.000 0.250 109 T C 1.956 176.633 174.700 -0.039 0.000 1.060 109 T CA 1.547 63.617 62.100 -0.050 0.000 1.040 109 T CB 0.903 69.740 68.868 -0.051 0.000 0.971 109 T HN 2.018 nan 8.240 nan 0.000 0.497 110 G N 1.256 110.054 108.800 -0.005 0.000 2.234 110 G HA2 -0.152 3.808 3.960 0.000 0.000 0.153 110 G HA3 -0.152 3.808 3.960 0.000 0.000 0.153 110 G C 0.796 175.756 174.900 0.100 0.000 1.013 110 G CA 0.100 45.235 45.100 0.058 0.000 0.712 110 G HN 0.398 nan 8.290 nan 0.000 0.491 111 K N 0.109 120.539 120.400 0.051 0.000 2.020 111 K HA -0.107 4.213 4.320 0.000 0.000 0.212 111 K C 2.443 179.081 176.600 0.063 0.000 1.050 111 K CA 2.031 58.347 56.287 0.049 0.000 0.929 111 K CB -0.338 32.170 32.500 0.014 0.000 0.714 111 K HN 0.306 nan 8.250 nan 0.000 0.443 112 T N 0.900 115.495 114.554 0.068 0.000 2.857 112 T HA -0.100 4.250 4.350 0.000 0.000 0.266 112 T C 1.486 176.227 174.700 0.068 0.000 1.048 112 T CA 0.822 62.958 62.100 0.060 0.000 1.139 112 T CB -0.292 68.612 68.868 0.059 0.000 0.874 112 T HN 0.165 nan 8.240 nan 0.000 0.455 113 F N 2.082 122.025 119.950 -0.012 0.000 2.171 113 F HA -0.154 4.373 4.527 0.000 0.000 0.300 113 F C 2.359 178.144 175.800 -0.025 0.000 1.090 113 F CA 1.220 59.210 58.000 -0.016 0.000 1.293 113 F CB -0.503 38.486 39.000 -0.019 0.000 1.013 113 F HN 0.070 nan 8.300 nan 0.000 0.486 114 T N 0.490 115.097 114.554 0.089 0.000 2.770 114 T HA -0.119 4.231 4.350 0.000 0.000 0.258 114 T C 2.003 176.662 174.700 -0.068 0.000 1.039 114 T CA 1.429 63.530 62.100 0.002 0.000 1.143 114 T CB -0.123 68.774 68.868 0.047 0.000 0.866 114 T HN 0.075 nan 8.240 nan 0.000 0.428 115 M N 1.563 121.143 119.600 -0.034 0.000 2.086 115 M HA -0.001 4.479 4.480 0.000 0.000 0.261 115 M C 2.037 178.275 176.300 -0.103 0.000 1.067 115 M CA 1.616 56.885 55.300 -0.053 0.000 1.116 115 M CB -1.048 31.542 32.600 -0.016 0.000 1.348 115 M HN 0.411 nan 8.290 nan 0.000 0.407 116 E N -0.889 119.248 120.200 -0.105 0.000 2.206 116 E HA 0.399 4.749 4.350 0.000 0.000 0.195 116 E C 1.101 177.602 176.600 -0.166 0.000 0.935 116 E CA 0.470 56.797 56.400 -0.121 0.000 0.875 116 E CB 0.246 29.909 29.700 -0.063 0.000 0.841 116 E HN 0.456 nan 8.360 nan 0.000 0.477 117 G N 1.260 109.905 108.800 -0.258 0.000 2.660 117 G HA2 -0.175 3.786 3.960 0.000 0.000 0.247 117 G HA3 -0.175 3.786 3.960 0.000 0.000 0.247 117 G C -0.848 173.902 174.900 -0.249 0.000 1.328 117 G CA -0.328 44.512 45.100 -0.434 0.000 0.884 117 G HN 0.158 nan 8.290 nan 0.000 0.531 118 E N -0.860 119.211 120.200 -0.215 0.000 2.446 118 E HA 0.661 5.012 4.350 0.000 0.000 0.269 118 E C -0.503 176.110 176.600 0.022 0.000 0.977 118 E CA -1.194 55.194 56.400 -0.019 0.000 0.854 118 E CB 1.262 31.023 29.700 0.101 0.000 1.545 118 E HN 0.408 nan 8.360 nan 0.000 0.448 119 R N 0.380 120.928 120.500 0.080 0.000 2.532 119 R HA 0.481 4.821 4.340 0.000 0.000 0.295 119 R C -0.638 175.730 176.300 0.113 0.000 0.968 119 R CA -0.614 55.546 56.100 0.100 0.000 0.916 119 R CB 1.590 31.967 30.300 0.128 0.000 1.124 119 R HN 0.389 nan 8.270 nan 0.000 0.463 120 S N 3.337 119.122 115.700 0.143 0.000 2.580 120 S HA 0.280 4.750 4.470 0.000 0.000 0.274 120 S C -2.054 172.632 174.600 0.143 0.000 1.329 120 S CA -0.876 57.432 58.200 0.180 0.000 1.036 120 S CB 0.601 64.006 63.200 0.340 0.000 0.919 120 S HN 0.309 nan 8.310 nan 0.000 0.515 121 P HA 0.174 nan 4.420 nan 0.000 0.268 121 P C 0.112 177.440 177.300 0.046 0.000 1.208 121 P CA 0.181 63.324 63.100 0.072 0.000 0.777 121 P CB 0.166 31.902 31.700 0.060 0.000 0.875 122 N N 0.782 119.501 118.700 0.032 0.000 2.741 122 N HA -0.211 4.529 4.740 0.000 0.000 0.250 122 N C -0.742 174.765 175.510 -0.004 0.000 1.115 122 N CA 1.188 54.244 53.050 0.010 0.000 0.724 122 N CB -1.562 36.921 38.487 -0.006 0.000 1.090 122 N HN 0.598 nan 8.380 nan 0.000 0.558 123 E N -1.645 118.564 120.200 0.016 0.000 2.297 123 E HA -0.338 4.012 4.350 0.000 0.000 0.228 123 E C 0.579 177.146 176.600 -0.056 0.000 1.213 123 E CA 0.894 57.297 56.400 0.005 0.000 0.712 123 E CB -0.964 28.740 29.700 0.006 0.000 1.202 123 E HN 0.712 nan 8.360 nan 0.000 0.376 124 E N -0.618 119.522 120.200 -0.101 0.000 2.158 124 E HA -0.094 4.256 4.350 0.000 0.000 0.191 124 E C 0.026 176.302 176.600 -0.539 0.000 0.982 124 E CA 0.942 57.132 56.400 -0.350 0.000 0.823 124 E CB 0.366 29.786 29.700 -0.466 0.000 0.766 124 E HN 0.348 nan 8.360 nan 0.000 0.468 125 Y N -0.736 119.542 120.300 -0.037 0.000 2.605 125 Y HA 0.248 4.798 4.550 0.000 0.000 0.343 125 Y C 0.304 176.153 175.900 -0.083 0.000 1.036 125 Y CA -1.166 56.894 58.100 -0.066 0.000 1.065 125 Y CB 1.268 39.678 38.460 -0.083 0.000 1.288 125 Y HN -0.210 nan 8.280 nan 0.000 0.481 126 T N -1.781 112.802 114.554 0.050 0.000 2.868 126 T HA 0.017 4.368 4.350 0.000 0.000 0.292 126 T C 1.065 175.692 174.700 -0.122 0.000 1.028 126 T CA -0.652 61.410 62.100 -0.063 0.000 1.059 126 T CB 0.591 69.371 68.868 -0.147 0.000 0.991 126 T HN 0.946 nan 8.240 nan 0.000 0.531 127 W N 2.261 123.397 121.300 -0.273 0.000 2.342 127 W HA -0.140 4.520 4.660 0.000 0.000 0.297 127 W C 1.163 177.558 176.519 -0.206 0.000 1.213 127 W CA 1.494 58.642 57.345 -0.328 0.000 1.251 127 W CB -0.766 28.300 29.460 -0.656 0.000 1.136 127 W HN 0.921 nan 8.180 nan 0.000 0.526 128 E N 0.818 120.256 120.200 -1.271 0.000 2.511 128 E HA -0.089 4.262 4.350 0.000 0.000 0.196 128 E C 0.795 176.955 176.600 -0.733 0.000 1.066 128 E CA 0.866 56.495 56.400 -1.285 0.000 0.871 128 E CB -0.318 28.500 29.700 -1.470 0.000 0.863 128 E HN 0.492 nan 8.360 nan 0.000 0.520 129 E N 0.657 120.576 120.200 -0.468 0.000 2.641 129 E HA 0.036 4.386 4.350 0.000 0.000 0.224 129 E C -0.435 175.930 176.600 -0.392 0.000 0.951 129 E CA -0.285 55.910 56.400 -0.342 0.000 1.102 129 E CB 0.498 30.089 29.700 -0.182 0.000 1.091 129 E HN 0.072 nan 8.360 nan 0.000 0.507 130 D N 2.944 123.138 120.400 -0.342 0.000 2.363 130 D HA -0.005 4.635 4.640 0.000 0.000 0.263 130 D C -1.216 174.821 176.300 -0.438 0.000 1.258 130 D CA -1.769 51.977 54.000 -0.423 0.000 0.907 130 D CB 1.219 41.938 40.800 -0.135 0.000 1.107 130 D HN -0.005 nan 8.370 nan 0.000 0.495 131 P HA -0.129 nan 4.420 nan 0.000 0.221 131 P C 1.476 178.646 177.300 -0.218 0.000 1.145 131 P CA 0.661 63.547 63.100 -0.356 0.000 0.795 131 P CB 0.360 31.850 31.700 -0.351 0.000 0.775 132 L N -1.197 119.913 121.223 -0.188 0.000 2.599 132 L HA 0.148 4.488 4.340 0.000 0.000 0.230 132 L C 1.383 178.092 176.870 -0.270 0.000 1.141 132 L CA -0.401 54.355 54.840 -0.139 0.000 0.877 132 L CB -0.648 41.405 42.059 -0.011 0.000 1.009 132 L HN -0.116 nan 8.230 nan 0.000 0.447 133 A N 0.333 123.021 122.820 -0.220 0.000 2.483 133 A HA 0.448 4.768 4.320 0.000 0.000 0.238 133 A C 0.790 178.219 177.584 -0.259 0.000 1.070 133 A CA 0.461 52.380 52.037 -0.197 0.000 0.770 133 A CB 0.148 19.070 19.000 -0.131 0.000 1.008 133 A HN 0.274 nan 8.150 nan 0.000 0.497 134 G N -0.113 108.540 108.800 -0.245 0.000 2.641 134 G HA2 0.434 4.394 3.960 0.000 0.000 0.239 134 G HA3 0.434 4.394 3.960 0.000 0.000 0.239 134 G C 0.939 175.754 174.900 -0.142 0.000 1.402 134 G CA -0.267 44.693 45.100 -0.234 0.000 1.046 134 G HN 0.617 nan 8.290 nan 0.000 0.565 135 I N -0.078 120.435 120.570 -0.096 0.000 2.142 135 I HA -0.158 4.012 4.170 0.000 0.000 0.240 135 I C 2.690 178.769 176.117 -0.063 0.000 1.078 135 I CA 1.043 62.329 61.300 -0.024 0.000 1.343 135 I CB -0.302 37.691 38.000 -0.012 0.000 1.046 135 I HN 0.355 nan 8.210 nan 0.000 0.405 136 I N 1.266 121.739 120.570 -0.162 0.000 2.069 136 I HA -0.239 3.931 4.170 0.000 0.000 0.237 136 I C -0.218 175.812 176.117 -0.145 0.000 1.053 136 I CA 1.839 62.967 61.300 -0.287 0.000 1.311 136 I CB -2.112 35.556 38.000 -0.555 0.000 1.030 136 I HN 0.188 nan 8.210 nan 0.000 0.398 137 P HA -0.170 nan 4.420 nan 0.000 0.216 137 P C 1.455 178.858 177.300 0.171 0.000 1.150 137 P CA 1.690 64.863 63.100 0.122 0.000 0.837 137 P CB -0.206 31.607 31.700 0.187 0.000 0.786 138 R N -0.610 119.869 120.500 -0.035 0.000 2.075 138 R HA -0.030 4.310 4.340 0.000 0.000 0.232 138 R C 2.490 178.720 176.300 -0.117 0.000 1.126 138 R CA 1.800 57.761 56.100 -0.231 0.000 0.963 138 R CB -1.127 28.822 30.300 -0.585 0.000 0.858 138 R HN 0.211 nan 8.270 nan 0.000 0.435 139 T N 1.690 116.257 114.554 0.023 0.000 2.737 139 T HA -0.076 4.274 4.350 0.000 0.000 0.265 139 T C 1.895 176.688 174.700 0.154 0.000 1.038 139 T CA 1.051 63.238 62.100 0.145 0.000 1.144 139 T CB -0.163 68.781 68.868 0.127 0.000 0.866 139 T HN 0.110 nan 8.240 nan 0.000 0.434 140 L N 0.350 121.683 121.223 0.182 0.000 2.131 140 L HA -0.129 4.211 4.340 0.000 0.000 0.210 140 L C 2.701 179.842 176.870 0.451 0.000 1.092 140 L CA 1.298 56.309 54.840 0.286 0.000 0.759 140 L CB -0.638 41.605 42.059 0.307 0.000 0.903 140 L HN 0.399 nan 8.230 nan 0.000 0.435 141 H N -0.129 119.143 119.070 0.336 0.000 2.428 141 H HA -0.088 4.468 4.556 0.000 0.000 0.296 141 H C 2.043 177.491 175.328 0.200 0.000 1.062 141 H CA 1.152 57.391 56.048 0.318 0.000 1.350 141 H CB 0.423 30.254 29.762 0.116 0.000 1.403 141 H HN 0.332 nan 8.280 nan 0.000 0.533 142 Q N 0.513 120.473 119.800 0.267 0.000 2.137 142 Q HA -0.018 4.323 4.340 0.000 0.000 0.198 142 Q C 2.778 178.815 176.000 0.062 0.000 0.960 142 Q CA 0.471 56.380 55.803 0.177 0.000 0.847 142 Q CB 0.001 28.859 28.738 0.199 0.000 0.915 142 Q HN 0.542 nan 8.270 nan 0.000 0.448 143 I N 0.138 120.709 120.570 0.002 0.000 2.151 143 I HA -0.300 3.870 4.170 0.000 0.000 0.243 143 I C 1.840 177.742 176.117 -0.358 0.000 1.080 143 I CA 1.401 62.575 61.300 -0.210 0.000 1.339 143 I CB -0.338 37.481 38.000 -0.302 0.000 1.039 143 I HN 0.063 nan 8.210 nan 0.000 0.409 144 F N 0.592 120.506 119.950 -0.060 0.000 2.259 144 F HA -0.158 4.370 4.527 0.000 0.000 0.298 144 F C 2.506 178.257 175.800 -0.081 0.000 1.088 144 F CA 1.228 59.211 58.000 -0.027 0.000 1.358 144 F CB -0.427 38.608 39.000 0.059 0.000 1.040 144 F HN 0.020 nan 8.300 nan 0.000 0.505 145 E N 0.430 120.667 120.200 0.062 0.000 2.150 145 E HA -0.127 4.223 4.350 0.000 0.000 0.193 145 E C 1.847 178.445 176.600 -0.003 0.000 0.985 145 E CA 1.272 57.689 56.400 0.028 0.000 0.814 145 E CB 0.037 29.774 29.700 0.062 0.000 0.752 145 E HN 0.287 nan 8.360 nan 0.000 0.466 146 K N -0.386 119.978 120.400 -0.061 0.000 2.054 146 K HA 0.100 4.420 4.320 0.000 0.000 0.207 146 K C 2.171 178.680 176.600 -0.153 0.000 1.031 146 K CA 0.846 57.080 56.287 -0.088 0.000 0.952 146 K CB -0.312 32.131 32.500 -0.095 0.000 0.775 146 K HN 0.061 nan 8.250 nan 0.000 0.447 147 L N 1.486 122.507 121.223 -0.338 0.000 2.129 147 L HA -0.206 4.134 4.340 0.000 0.000 0.212 147 L C 2.343 179.088 176.870 -0.209 0.000 1.087 147 L CA 1.178 55.742 54.840 -0.459 0.000 0.757 147 L CB -0.955 40.396 42.059 -1.180 0.000 0.896 147 L HN 0.324 nan 8.230 nan 0.000 0.434 148 T N -1.050 113.456 114.554 -0.080 0.000 2.770 148 T HA -0.138 4.212 4.350 0.000 0.000 0.263 148 T C 1.413 176.172 174.700 0.098 0.000 1.039 148 T CA 1.181 63.385 62.100 0.173 0.000 1.142 148 T CB -0.166 68.843 68.868 0.235 0.000 0.868 148 T HN 0.323 nan 8.240 nan 0.000 0.435 149 D N 2.051 122.477 120.400 0.043 0.000 2.182 149 D HA -0.081 4.559 4.640 0.000 0.000 0.193 149 D C 1.337 177.657 176.300 0.033 0.000 0.999 149 D CA 0.999 55.020 54.000 0.035 0.000 0.850 149 D CB -0.713 40.097 40.800 0.017 0.000 0.994 149 D HN 0.499 nan 8.370 nan 0.000 0.450 150 N N 0.642 119.351 118.700 0.016 0.000 2.263 150 N HA 0.045 4.785 4.740 0.000 0.000 0.239 150 N C 0.478 176.011 175.510 0.039 0.000 1.317 150 N CA 0.206 53.267 53.050 0.018 0.000 0.909 150 N CB 0.086 38.574 38.487 0.001 0.000 1.171 150 N HN 0.037 nan 8.380 nan 0.000 0.492 151 G N -0.720 108.104 108.800 0.040 0.000 2.639 151 G HA2 0.402 4.362 3.960 0.000 0.000 0.312 151 G HA3 0.402 4.362 3.960 0.000 0.000 0.312 151 G C -0.878 174.064 174.900 0.070 0.000 0.911 151 G CA -0.319 44.816 45.100 0.058 0.000 1.410 151 G HN 0.596 nan 8.290 nan 0.000 0.469 152 T N 2.131 116.755 114.554 0.118 0.000 3.011 152 T HA 0.279 4.630 4.350 0.000 0.000 0.303 152 T C -0.378 174.506 174.700 0.308 0.000 0.997 152 T CA -0.643 61.550 62.100 0.155 0.000 1.007 152 T CB 2.027 70.946 68.868 0.086 0.000 1.017 152 T HN 0.506 nan 8.240 nan 0.000 0.443 153 E N 2.797 123.122 120.200 0.210 0.000 2.259 153 E HA 0.559 4.909 4.350 0.000 0.000 0.281 153 E C -0.612 176.134 176.600 0.245 0.000 1.037 153 E CA -0.454 56.042 56.400 0.159 0.000 0.854 153 E CB 0.660 30.402 29.700 0.070 0.000 1.051 153 E HN 0.622 nan 8.360 nan 0.000 0.409 154 F N -0.538 119.430 119.950 0.030 0.000 2.668 154 F HA 0.609 5.136 4.527 0.000 0.000 0.309 154 F C -0.949 174.867 175.800 0.027 0.000 1.117 154 F CA -1.126 56.887 58.000 0.021 0.000 0.951 154 F CB 1.307 40.295 39.000 -0.020 0.000 1.323 154 F HN 0.242 nan 8.300 nan 0.000 0.451 155 S N 1.165 116.927 115.700 0.102 0.000 2.538 155 S HA 0.842 5.312 4.470 0.000 0.000 0.288 155 S C -1.540 173.133 174.600 0.121 0.000 1.108 155 S CA -0.696 57.508 58.200 0.006 0.000 0.971 155 S CB 1.508 64.683 63.200 -0.041 0.000 1.041 155 S HN 0.812 nan 8.310 nan 0.000 0.483 156 V N 2.942 122.903 119.914 0.078 0.000 2.459 156 V HA 0.589 4.709 4.120 0.000 0.000 0.295 156 V C -0.242 175.887 176.094 0.057 0.000 1.029 156 V CA -0.595 61.757 62.300 0.087 0.000 0.874 156 V CB 1.379 33.239 31.823 0.061 0.000 0.985 156 V HN 0.926 nan 8.190 nan 0.000 0.438 157 K N 3.191 123.631 120.400 0.066 0.000 2.443 157 K HA 0.753 5.073 4.320 0.000 0.000 0.252 157 K C -0.922 175.698 176.600 0.032 0.000 0.933 157 K CA -0.619 55.686 56.287 0.031 0.000 0.792 157 K CB 2.569 35.086 32.500 0.028 0.000 1.185 157 K HN 0.635 nan 8.250 nan 0.000 0.425 158 V N -1.445 118.463 119.914 -0.010 0.000 2.994 158 V HA 0.825 4.945 4.120 0.000 0.000 0.318 158 V C -0.455 175.509 176.094 -0.218 0.000 1.085 158 V CA -0.663 61.581 62.300 -0.094 0.000 0.998 158 V CB 1.823 33.595 31.823 -0.086 0.000 1.063 158 V HN 0.694 nan 8.190 nan 0.000 0.447 159 S N 1.353 116.815 115.700 -0.396 0.000 2.535 159 S HA 0.712 5.182 4.470 0.000 0.000 0.272 159 S C -1.930 172.384 174.600 -0.475 0.000 1.149 159 S CA -0.476 57.530 58.200 -0.323 0.000 0.888 159 S CB 1.589 64.698 63.200 -0.152 0.000 1.110 159 S HN 1.301 nan 8.310 nan 0.000 0.463 160 L N 4.940 125.976 121.223 -0.313 0.000 2.442 160 L HA 0.620 4.960 4.340 0.000 0.000 0.261 160 L C -1.443 175.411 176.870 -0.027 0.000 1.000 160 L CA -0.304 54.416 54.840 -0.199 0.000 0.882 160 L CB 1.043 42.993 42.059 -0.183 0.000 1.207 160 L HN 0.766 nan 8.230 nan 0.000 0.443 161 L N 4.263 125.499 121.223 0.021 0.000 2.282 161 L HA 0.577 4.918 4.340 0.000 0.000 0.288 161 L C -0.619 176.337 176.870 0.143 0.000 1.033 161 L CA -0.252 54.635 54.840 0.077 0.000 0.807 161 L CB 1.186 43.276 42.059 0.053 0.000 1.209 161 L HN 0.620 nan 8.230 nan 0.000 0.423 162 E N 5.767 126.101 120.200 0.223 0.000 2.248 162 E HA 0.472 4.822 4.350 0.000 0.000 0.267 162 E C -1.228 175.601 176.600 0.382 0.000 0.877 162 E CA -0.714 55.859 56.400 0.288 0.000 0.759 162 E CB 3.010 32.908 29.700 0.329 0.000 1.182 162 E HN 0.491 nan 8.360 nan 0.000 0.418 163 I N 2.514 123.282 120.570 0.330 0.000 2.354 163 I HA 0.343 4.514 4.170 0.000 0.000 0.292 163 I C -1.096 175.238 176.117 0.361 0.000 0.989 163 I CA -0.942 60.568 61.300 0.350 0.000 1.188 163 I CB 0.798 38.959 38.000 0.270 0.000 1.342 163 I HN 0.491 nan 8.210 nan 0.000 0.457 164 Y N 6.275 126.792 120.300 0.361 0.000 2.386 164 Y HA 0.278 4.828 4.550 0.000 0.000 0.334 164 Y C 0.477 176.534 175.900 0.261 0.000 1.002 164 Y CA -1.113 57.136 58.100 0.249 0.000 1.068 164 Y CB 1.183 39.804 38.460 0.269 0.000 1.203 164 Y HN 0.712 nan 8.280 nan 0.000 0.443 165 N N 3.959 122.484 118.700 -0.291 0.000 2.708 165 N HA -0.235 4.505 4.740 0.000 0.000 0.251 165 N C -0.390 175.171 175.510 0.085 0.000 1.017 165 N CA 1.724 54.721 53.050 -0.087 0.000 0.742 165 N CB -0.585 37.928 38.487 0.043 0.000 0.943 165 N HN 0.781 nan 8.380 nan 0.000 0.539 166 E N -2.393 117.859 120.200 0.086 0.000 2.971 166 E HA -0.247 4.103 4.350 0.000 0.000 0.278 166 E C -0.840 175.799 176.600 0.066 0.000 1.009 166 E CA 1.388 57.834 56.400 0.077 0.000 0.862 166 E CB -1.651 28.075 29.700 0.042 0.000 1.436 166 E HN 0.851 nan 8.360 nan 0.000 0.434 167 E N -0.112 120.160 120.200 0.120 0.000 2.222 167 E HA 0.484 4.834 4.350 0.000 0.000 0.267 167 E C -0.277 176.207 176.600 -0.194 0.000 0.884 167 E CA -1.087 55.278 56.400 -0.058 0.000 0.764 167 E CB 1.349 31.015 29.700 -0.056 0.000 1.169 167 E HN -0.151 nan 8.360 nan 0.000 0.413 168 L N 2.588 123.604 121.223 -0.346 0.000 2.350 168 L HA 0.449 4.789 4.340 0.000 0.000 0.275 168 L C -0.749 175.767 176.870 -0.590 0.000 1.099 168 L CA 0.203 54.886 54.840 -0.263 0.000 0.808 168 L CB -0.076 41.905 42.059 -0.130 0.000 1.149 168 L HN 0.479 nan 8.230 nan 0.000 0.442 169 F N 0.413 120.422 119.950 0.097 0.000 2.576 169 F HA 0.379 4.906 4.527 0.000 0.000 0.313 169 F C -0.162 175.673 175.800 0.057 0.000 1.078 169 F CA -0.989 57.058 58.000 0.078 0.000 0.921 169 F CB 1.881 40.947 39.000 0.111 0.000 1.232 169 F HN 0.319 nan 8.300 nan 0.000 0.459 170 D N 2.538 123.052 120.400 0.191 0.000 2.414 170 D HA 0.273 4.913 4.640 0.000 0.000 0.232 170 D C -0.153 176.203 176.300 0.093 0.000 1.070 170 D CA -0.178 53.882 54.000 0.099 0.000 0.839 170 D CB 1.260 42.088 40.800 0.047 0.000 1.079 170 D HN 0.363 nan 8.370 nan 0.000 0.521 171 L N 4.342 125.609 121.223 0.074 0.000 2.685 171 L HA 0.208 4.549 4.340 0.000 0.000 0.233 171 L C 1.145 178.014 176.870 -0.001 0.000 1.173 171 L CA 0.329 55.195 54.840 0.043 0.000 0.961 171 L CB -0.166 41.935 42.059 0.071 0.000 1.217 171 L HN 0.571 nan 8.230 nan 0.000 0.478 172 L N -1.469 119.743 121.223 -0.019 0.000 2.948 172 L HA 0.164 4.505 4.340 0.000 0.000 0.259 172 L C 0.965 177.816 176.870 -0.032 0.000 1.136 172 L CA 0.040 54.855 54.840 -0.042 0.000 0.959 172 L CB 0.565 42.572 42.059 -0.087 0.000 1.370 172 L HN 0.276 nan 8.230 nan 0.000 0.552 173 N N 3.808 122.497 118.700 -0.018 0.000 2.416 173 N HA 0.063 4.803 4.740 0.000 0.000 0.265 173 N C -2.042 173.460 175.510 -0.012 0.000 1.195 173 N CA -1.034 52.009 53.050 -0.013 0.000 0.943 173 N CB 1.068 39.553 38.487 -0.003 0.000 1.115 173 N HN -0.045 nan 8.380 nan 0.000 0.481 174 P HA 0.206 nan 4.420 nan 0.000 0.206 174 P C -0.999 176.293 177.300 -0.013 0.000 1.854 174 P CA -0.212 62.878 63.100 -0.017 0.000 0.969 174 P CB 0.352 32.039 31.700 -0.021 0.000 1.843 175 S N -1.171 114.524 115.700 -0.009 0.000 2.933 175 S HA 0.144 4.614 4.470 0.000 0.000 0.236 175 S C -0.082 174.516 174.600 -0.003 0.000 0.836 175 S CA -0.236 57.960 58.200 -0.007 0.000 1.298 175 S CB 0.179 63.375 63.200 -0.005 0.000 1.243 175 S HN 0.449 nan 8.310 nan 0.000 0.607 176 S N 1.338 117.037 115.700 -0.002 0.000 2.535 176 S HA 0.624 5.094 4.470 0.000 0.000 0.272 176 S C -1.375 173.227 174.600 0.004 0.000 1.149 176 S CA -0.996 57.207 58.200 0.004 0.000 0.888 176 S CB 1.472 64.679 63.200 0.012 0.000 1.110 176 S HN 0.195 nan 8.310 nan 0.000 0.463 177 D N 0.167 120.570 120.400 0.005 0.000 2.466 177 D HA 0.413 5.053 4.640 0.000 0.000 0.262 177 D C 1.167 177.481 176.300 0.023 0.000 1.177 177 D CA -0.624 53.373 54.000 -0.004 0.000 1.035 177 D CB 0.465 41.255 40.800 -0.017 0.000 1.105 177 D HN 0.879 nan 8.370 nan 0.000 0.551 178 V N -1.961 117.951 119.914 -0.005 0.000 3.350 178 V HA 0.206 4.327 4.120 0.000 0.000 0.354 178 V C 0.360 176.511 176.094 0.095 0.000 1.257 178 V CA 0.162 62.483 62.300 0.035 0.000 1.323 178 V CB -0.986 30.739 31.823 -0.162 0.000 1.201 178 V HN 0.481 nan 8.190 nan 0.000 0.447 179 S N 0.258 116.022 115.700 0.107 0.000 2.505 179 S HA 0.234 4.704 4.470 0.000 0.000 0.216 179 S C 0.550 175.243 174.600 0.155 0.000 1.018 179 S CA -0.173 58.101 58.200 0.123 0.000 0.911 179 S CB 0.182 63.410 63.200 0.046 0.000 0.818 179 S HN 0.794 nan 8.310 nan 0.000 0.497 180 E N 3.202 123.476 120.200 0.123 0.000 2.044 180 E HA 0.167 4.517 4.350 0.000 0.000 0.282 180 E C -0.101 176.496 176.600 -0.004 0.000 1.031 180 E CA -0.319 56.114 56.400 0.055 0.000 0.824 180 E CB 0.479 30.200 29.700 0.035 0.000 1.076 180 E HN 0.372 nan 8.360 nan 0.000 0.395 181 R N 3.696 124.124 120.500 -0.119 0.000 2.308 181 R HA 0.335 4.675 4.340 0.000 0.000 0.305 181 R C -0.311 175.863 176.300 -0.210 0.000 1.053 181 R CA -0.634 55.247 56.100 -0.366 0.000 0.957 181 R CB 0.625 30.654 30.300 -0.451 0.000 1.022 181 R HN 0.312 nan 8.270 nan 0.000 0.461 182 L N 2.136 123.236 121.223 -0.204 0.000 2.472 182 L HA 0.135 4.475 4.340 0.000 0.000 0.260 182 L C 0.553 177.356 176.870 -0.111 0.000 1.209 182 L CA -0.322 54.458 54.840 -0.101 0.000 0.817 182 L CB 0.326 42.347 42.059 -0.063 0.000 1.106 182 L HN 0.596 nan 8.230 nan 0.000 0.479 183 Q N 1.217 120.981 119.800 -0.060 0.000 2.266 183 Q HA 0.585 4.925 4.340 0.000 0.000 0.261 183 Q C -0.881 175.012 176.000 -0.179 0.000 0.985 183 Q CA -0.453 55.253 55.803 -0.161 0.000 0.873 183 Q CB 2.724 31.373 28.738 -0.148 0.000 1.306 183 Q HN 0.483 nan 8.270 nan 0.000 0.447 184 M N 2.612 121.989 119.600 -0.372 0.000 2.321 184 M HA 0.551 5.031 4.480 0.000 0.000 0.315 184 M C -1.830 174.199 176.300 -0.451 0.000 1.052 184 M CA -0.441 54.719 55.300 -0.233 0.000 0.936 184 M CB 0.948 33.475 32.600 -0.122 0.000 1.639 184 M HN 0.582 nan 8.290 nan 0.000 0.433 185 F N 0.538 120.485 119.950 -0.005 0.000 2.631 185 F HA 0.509 5.036 4.527 0.000 0.000 0.328 185 F C -0.153 175.646 175.800 -0.002 0.000 1.067 185 F CA -0.922 57.076 58.000 -0.002 0.000 0.969 185 F CB 0.987 39.985 39.000 -0.003 0.000 1.332 185 F HN 0.403 nan 8.300 nan 0.000 0.490 186 D N 0.640 121.167 120.400 0.212 0.000 2.256 186 D HA 0.070 4.710 4.640 0.000 0.000 0.250 186 D C -0.918 175.440 176.300 0.096 0.000 1.093 186 D CA -0.012 54.055 54.000 0.111 0.000 0.882 186 D CB 1.282 42.130 40.800 0.081 0.000 1.185 186 D HN 0.375 nan 8.370 nan 0.000 0.437 187 D N 2.678 123.113 120.400 0.058 0.000 2.336 187 D HA 0.066 4.706 4.640 0.000 0.000 0.249 187 D C -1.293 175.019 176.300 0.019 0.000 1.213 187 D CA -1.880 52.140 54.000 0.033 0.000 0.870 187 D CB 1.410 42.223 40.800 0.022 0.000 1.076 187 D HN 0.068 nan 8.370 nan 0.000 0.483 188 P HA -0.141 nan 4.420 nan 0.000 0.218 188 P C 1.123 178.425 177.300 0.002 0.000 1.149 188 P CA 0.808 63.912 63.100 0.006 0.000 0.817 188 P CB 0.763 32.461 31.700 -0.002 0.000 0.785 189 R N 0.825 121.324 120.500 -0.001 0.000 2.104 189 R HA -0.014 4.326 4.340 0.000 0.000 0.219 189 R C 1.266 177.565 176.300 -0.001 0.000 1.150 189 R CA 1.176 57.275 56.100 -0.002 0.000 0.900 189 R CB -0.750 29.548 30.300 -0.003 0.000 0.804 189 R HN 0.332 nan 8.270 nan 0.000 0.448 190 N N 3.134 121.833 118.700 -0.001 0.000 2.420 190 N HA 0.043 4.783 4.740 0.000 0.000 0.249 190 N C -0.910 174.596 175.510 -0.007 0.000 1.033 190 N CA -0.274 52.773 53.050 -0.004 0.000 0.944 190 N CB 1.063 39.546 38.487 -0.006 0.000 1.113 190 N HN 0.225 nan 8.380 nan 0.000 0.502 191 K N 2.177 122.572 120.400 -0.008 0.000 2.339 191 K HA -0.117 4.204 4.320 0.000 0.000 0.260 191 K C 0.422 177.003 176.600 -0.032 0.000 0.989 191 K CA -0.230 56.050 56.287 -0.012 0.000 0.888 191 K CB 0.472 32.966 32.500 -0.009 0.000 0.983 191 K HN 0.726 nan 8.250 nan 0.000 0.515 192 R N -1.474 119.000 120.500 -0.043 0.000 3.502 192 R HA -0.201 4.139 4.340 0.000 0.000 0.266 192 R C -0.599 175.650 176.300 -0.084 0.000 1.077 192 R CA 0.961 57.007 56.100 -0.090 0.000 0.718 192 R CB -2.516 27.695 30.300 -0.149 0.000 1.120 192 R HN 0.842 nan 8.270 nan 0.000 0.457 193 G N -0.632 108.144 108.800 -0.040 0.000 2.660 193 G HA2 0.689 4.649 3.960 0.000 0.000 0.294 193 G HA3 0.689 4.649 3.960 0.000 0.000 0.294 193 G C -0.496 174.406 174.900 0.003 0.000 1.369 193 G CA -0.423 44.663 45.100 -0.023 0.000 0.912 193 G HN 0.806 nan 8.290 nan 0.000 0.479 194 V N -1.761 118.163 119.914 0.016 0.000 3.155 194 V HA 0.829 4.949 4.120 0.000 0.000 0.313 194 V C -0.658 175.472 176.094 0.059 0.000 1.162 194 V CA -1.322 61.005 62.300 0.044 0.000 1.048 194 V CB 1.967 33.814 31.823 0.040 0.000 1.092 194 V HN 0.691 nan 8.190 nan 0.000 0.447 195 I N 1.803 122.437 120.570 0.105 0.000 2.447 195 I HA 0.460 4.630 4.170 0.000 0.000 0.287 195 I C -1.357 174.861 176.117 0.168 0.000 1.023 195 I CA -0.495 60.872 61.300 0.113 0.000 1.083 195 I CB 1.939 39.997 38.000 0.097 0.000 1.245 195 I HN 0.509 nan 8.210 nan 0.000 0.434 196 I N 6.897 127.531 120.570 0.107 0.000 2.297 196 I HA 0.182 4.352 4.170 0.000 0.000 0.291 196 I C 0.435 176.619 176.117 0.111 0.000 1.033 196 I CA -0.259 61.101 61.300 0.099 0.000 1.253 196 I CB 0.839 38.867 38.000 0.046 0.000 1.396 196 I HN 0.409 nan 8.210 nan 0.000 0.476 197 K N 5.126 125.635 120.400 0.182 0.000 2.412 197 K HA 0.339 4.659 4.320 0.000 0.000 0.281 197 K C 1.196 177.842 176.600 0.076 0.000 1.027 197 K CA 0.781 57.157 56.287 0.148 0.000 0.989 197 K CB 0.274 32.937 32.500 0.272 0.000 0.935 197 K HN 0.868 nan 8.250 nan 0.000 0.475 198 G N 3.418 112.244 108.800 0.044 0.000 2.175 198 G HA2 -0.288 3.672 3.960 0.000 0.000 0.265 198 G HA3 -0.288 3.672 3.960 0.000 0.000 0.265 198 G C 0.078 174.988 174.900 0.016 0.000 0.979 198 G CA 0.244 45.359 45.100 0.024 0.000 0.663 198 G HN 0.590 nan 8.290 nan 0.000 0.533 199 L N 0.923 122.157 121.223 0.017 0.000 2.455 199 L HA 0.269 4.609 4.340 0.000 0.000 0.272 199 L C 0.148 177.016 176.870 -0.004 0.000 1.174 199 L CA -0.293 54.551 54.840 0.006 0.000 0.869 199 L CB 0.426 42.490 42.059 0.008 0.000 1.130 199 L HN 0.105 nan 8.230 nan 0.000 0.474 200 E N 4.743 124.935 120.200 -0.013 0.000 2.259 200 E HA 0.184 4.535 4.350 0.000 0.000 0.281 200 E C -0.831 175.746 176.600 -0.038 0.000 1.027 200 E CA -0.078 56.309 56.400 -0.022 0.000 0.838 200 E CB 1.117 30.803 29.700 -0.022 0.000 1.066 200 E HN 0.486 nan 8.360 nan 0.000 0.401 201 E N 2.700 122.880 120.200 -0.032 0.000 2.102 201 E HA 0.262 4.612 4.350 0.000 0.000 0.263 201 E C -0.557 176.020 176.600 -0.038 0.000 0.894 201 E CA -0.627 55.749 56.400 -0.039 0.000 0.746 201 E CB 0.801 30.488 29.700 -0.022 0.000 1.129 201 E HN 0.237 nan 8.360 nan 0.000 0.416 202 I N 2.539 123.079 120.570 -0.050 0.000 2.312 202 I HA 0.058 4.228 4.170 0.000 0.000 0.291 202 I C 0.619 176.709 176.117 -0.046 0.000 1.031 202 I CA -0.035 61.242 61.300 -0.038 0.000 1.293 202 I CB 1.118 39.096 38.000 -0.036 0.000 1.403 202 I HN 0.262 nan 8.210 nan 0.000 0.484 203 T N 5.957 120.466 114.554 -0.076 0.000 2.870 203 T HA 0.297 4.648 4.350 0.000 0.000 0.300 203 T C 0.103 174.655 174.700 -0.247 0.000 0.989 203 T CA -0.288 61.709 62.100 -0.172 0.000 1.139 203 T CB 0.565 69.267 68.868 -0.276 0.000 0.920 203 T HN 0.254 nan 8.240 nan 0.000 0.537 204 V N 4.989 124.830 119.914 -0.122 0.000 2.311 204 V HA 0.187 4.307 4.120 0.000 0.000 0.275 204 V C 0.518 176.635 176.094 0.038 0.000 1.022 204 V CA -0.559 61.757 62.300 0.027 0.000 0.830 204 V CB 0.618 32.609 31.823 0.281 0.000 1.012 204 V HN 0.932 nan 8.190 nan 0.000 0.452 205 H N 2.970 122.111 119.070 0.117 0.000 2.495 205 H HA 0.071 4.627 4.556 0.000 0.000 0.287 205 H C 0.746 176.076 175.328 0.005 0.000 1.033 205 H CA 1.104 57.191 56.048 0.065 0.000 1.307 205 H CB 0.117 29.879 29.762 -0.000 0.000 1.401 205 H HN 0.837 nan 8.280 nan 0.000 0.555 206 N N -2.073 116.542 118.700 -0.143 0.000 3.185 206 N HA 0.033 4.773 4.740 0.000 0.000 0.238 206 N C 0.117 175.036 175.510 -0.985 0.000 1.451 206 N CA -0.896 51.746 53.050 -0.680 0.000 0.888 206 N CB 1.182 39.517 38.487 -0.253 0.000 1.413 206 N HN -0.186 nan 8.380 nan 0.000 0.511 207 K N -0.629 119.072 120.400 -1.164 0.000 2.089 207 K HA -0.171 4.149 4.320 0.000 0.000 0.210 207 K C -0.339 176.263 176.600 0.003 0.000 1.048 207 K CA 1.879 57.873 56.287 -0.488 0.000 0.926 207 K CB -0.481 31.860 32.500 -0.266 0.000 0.714 207 K HN 0.620 nan 8.250 nan 0.000 0.448 208 D N 0.571 120.961 120.400 -0.016 0.000 2.355 208 D HA -0.054 4.586 4.640 0.000 0.000 0.253 208 D C 0.897 177.229 176.300 0.054 0.000 1.187 208 D CA 0.550 54.618 54.000 0.114 0.000 0.900 208 D CB 0.289 41.134 40.800 0.075 0.000 0.915 208 D HN 0.468 nan 8.370 nan 0.000 0.516 209 E N -0.694 119.504 120.200 -0.004 0.000 2.571 209 E HA 0.002 4.352 4.350 0.000 0.000 0.222 209 E C 1.507 178.088 176.600 -0.032 0.000 0.904 209 E CA 0.067 56.467 56.400 -0.000 0.000 1.157 209 E CB 0.668 30.390 29.700 0.035 0.000 1.158 209 E HN -0.080 nan 8.360 nan 0.000 0.540 210 V N 1.072 120.944 119.914 -0.070 0.000 2.223 210 V HA -0.266 3.854 4.120 0.000 0.000 0.244 210 V C 2.079 177.988 176.094 -0.307 0.000 1.045 210 V CA 2.088 64.304 62.300 -0.140 0.000 1.000 210 V CB -0.824 30.911 31.823 -0.148 0.000 0.635 210 V HN 0.387 nan 8.190 nan 0.000 0.445 211 Y N 1.879 121.688 120.300 -0.819 0.000 2.062 211 Y HA -0.390 4.160 4.550 0.000 0.000 0.276 211 Y C 2.919 178.615 175.900 -0.339 0.000 1.189 211 Y CA 2.455 60.092 58.100 -0.773 0.000 1.130 211 Y CB -0.753 37.075 38.460 -1.055 0.000 0.959 211 Y HN 0.549 nan 8.280 nan 0.000 0.499 212 Q N -0.625 119.016 119.800 -0.264 0.000 2.135 212 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 212 Q C 2.182 178.059 176.000 -0.204 0.000 0.981 212 Q CA 2.351 58.014 55.803 -0.233 0.000 0.856 212 Q CB -0.836 27.845 28.738 -0.095 0.000 0.902 212 Q HN 0.586 nan 8.270 nan 0.000 0.425 213 I N 0.932 121.416 120.570 -0.143 0.000 2.286 213 I HA -0.249 3.921 4.170 0.000 0.000 0.248 213 I C 2.347 178.409 176.117 -0.092 0.000 1.115 213 I CA 1.018 62.269 61.300 -0.083 0.000 1.392 213 I CB -0.247 37.739 38.000 -0.022 0.000 1.065 213 I HN 0.216 nan 8.210 nan 0.000 0.418 214 L N 0.232 121.367 121.223 -0.147 0.000 2.109 214 L HA -0.155 4.185 4.340 0.000 0.000 0.207 214 L C 2.473 179.213 176.870 -0.216 0.000 1.086 214 L CA 1.274 56.041 54.840 -0.123 0.000 0.760 214 L CB -0.571 41.392 42.059 -0.161 0.000 0.910 214 L HN 0.277 nan 8.230 nan 0.000 0.437 215 E N 0.213 120.181 120.200 -0.385 0.000 2.110 215 E HA -0.255 4.096 4.350 0.000 0.000 0.193 215 E C 2.032 178.523 176.600 -0.182 0.000 0.988 215 E CA 0.965 57.154 56.400 -0.353 0.000 0.804 215 E CB 0.046 29.480 29.700 -0.444 0.000 0.745 215 E HN 0.222 nan 8.360 nan 0.000 0.458 216 K N 0.727 121.040 120.400 -0.146 0.000 1.991 216 K HA -0.142 4.178 4.320 0.000 0.000 0.212 216 K C 2.083 178.644 176.600 -0.065 0.000 1.049 216 K CA 1.681 57.914 56.287 -0.090 0.000 0.932 216 K CB -0.793 31.663 32.500 -0.072 0.000 0.717 216 K HN 0.180 nan 8.250 nan 0.000 0.441 217 G N -0.160 108.611 108.800 -0.048 0.000 2.440 217 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 217 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 217 G C 1.595 176.486 174.900 -0.015 0.000 1.154 217 G CA 1.187 46.278 45.100 -0.014 0.000 0.767 217 G HN 0.454 nan 8.290 nan 0.000 0.552 218 A N 1.407 124.207 122.820 -0.033 0.000 1.859 218 A HA 0.113 4.433 4.320 0.000 0.000 0.217 218 A C 2.877 180.437 177.584 -0.040 0.000 1.198 218 A CA 2.810 54.829 52.037 -0.030 0.000 0.629 218 A CB -1.087 17.879 19.000 -0.057 0.000 0.830 218 A HN 0.964 nan 8.150 nan 0.000 0.446 219 A N -0.551 122.235 122.820 -0.057 0.000 1.940 219 A HA -0.192 4.128 4.320 0.000 0.000 0.219 219 A C 2.121 179.665 177.584 -0.067 0.000 1.176 219 A CA 1.896 53.898 52.037 -0.058 0.000 0.631 219 A CB -0.451 18.513 19.000 -0.060 0.000 0.814 219 A HN 0.573 nan 8.150 nan 0.000 0.446 220 K N -0.980 119.380 120.400 -0.066 0.000 2.097 220 K HA -0.109 4.211 4.320 0.000 0.000 0.205 220 K C 2.290 178.812 176.600 -0.130 0.000 1.050 220 K CA 1.220 57.455 56.287 -0.086 0.000 0.938 220 K CB -0.150 32.314 32.500 -0.061 0.000 0.718 220 K HN 0.463 nan 8.250 nan 0.000 0.442 221 R N 0.845 121.292 120.500 -0.087 0.000 2.120 221 R HA -0.105 4.236 4.340 0.000 0.000 0.234 221 R C 1.804 178.023 176.300 -0.135 0.000 1.123 221 R CA 1.612 57.661 56.100 -0.085 0.000 0.975 221 R CB -0.076 30.241 30.300 0.028 0.000 0.866 221 R HN 0.090 nan 8.270 nan 0.000 0.446 222 T N -0.538 113.956 114.554 -0.101 0.000 2.821 222 T HA -0.125 4.225 4.350 0.000 0.000 0.267 222 T C 1.783 176.396 174.700 -0.145 0.000 1.046 222 T CA 1.762 63.806 62.100 -0.094 0.000 1.139 222 T CB -0.258 68.573 68.868 -0.063 0.000 0.871 222 T HN 0.560 nan 8.240 nan 0.000 0.454 223 T N 0.782 115.235 114.554 -0.168 0.000 2.904 223 T HA 0.153 4.503 4.350 0.000 0.000 0.267 223 T C 2.282 176.800 174.700 -0.304 0.000 1.059 223 T CA 0.921 62.909 62.100 -0.186 0.000 1.137 223 T CB -0.490 68.287 68.868 -0.151 0.000 0.879 223 T HN 0.295 nan 8.240 nan 0.000 0.467 224 A N 1.881 124.426 122.820 -0.459 0.000 1.933 224 A HA 0.329 4.649 4.320 0.000 0.000 0.218 224 A C 2.804 179.906 177.584 -0.803 0.000 1.175 224 A CA 1.818 53.348 52.037 -0.844 0.000 0.628 224 A CB -1.366 16.789 19.000 -1.408 0.000 0.814 224 A HN 0.763 nan 8.150 nan 0.000 0.444 225 A N -0.355 122.164 122.820 -0.501 0.000 1.930 225 A HA -0.072 4.249 4.320 0.000 0.000 0.217 225 A C 2.423 179.918 177.584 -0.149 0.000 1.175 225 A CA 2.375 54.297 52.037 -0.191 0.000 0.627 225 A CB -1.259 17.714 19.000 -0.045 0.000 0.815 225 A HN 0.782 nan 8.150 nan 0.000 0.443 226 T N -2.399 112.056 114.554 -0.165 0.000 2.904 226 T HA -0.061 4.289 4.350 0.000 0.000 0.267 226 T C 1.689 176.307 174.700 -0.136 0.000 1.059 226 T CA 1.445 63.475 62.100 -0.117 0.000 1.137 226 T CB -0.266 68.543 68.868 -0.099 0.000 0.879 226 T HN 0.223 nan 8.240 nan 0.000 0.467 227 L N -0.138 120.960 121.223 -0.208 0.000 2.162 227 L HA 0.545 4.885 4.340 0.000 0.000 0.205 227 L C 0.616 177.340 176.870 -0.244 0.000 1.086 227 L CA 1.063 55.775 54.840 -0.214 0.000 0.778 227 L CB -0.450 41.457 42.059 -0.254 0.000 0.928 227 L HN 0.318 nan 8.230 nan 0.000 0.446 228 M N 0.573 119.970 119.600 -0.339 0.000 2.311 228 M HA 0.273 4.753 4.480 0.000 0.000 0.325 228 M C -0.373 175.847 176.300 -0.133 0.000 1.061 228 M CA -0.158 54.906 55.300 -0.393 0.000 0.957 228 M CB 1.474 33.464 32.600 -1.017 0.000 1.646 228 M HN 0.041 nan 8.290 nan 0.000 0.434 229 N N 1.987 120.693 118.700 0.010 0.000 2.447 229 N HA 0.255 4.996 4.740 0.000 0.000 0.263 229 N C 0.404 176.022 175.510 0.180 0.000 1.226 229 N CA 0.152 53.261 53.050 0.098 0.000 0.906 229 N CB 0.467 39.019 38.487 0.108 0.000 1.060 229 N HN 0.945 nan 8.380 nan 0.000 0.468 230 A N 1.496 124.386 122.820 0.117 0.000 2.745 230 A HA -0.284 4.036 4.320 0.000 0.000 0.296 230 A C 0.945 178.622 177.584 0.155 0.000 1.500 230 A CA 0.833 52.932 52.037 0.102 0.000 0.766 230 A CB -2.404 16.634 19.000 0.063 0.000 1.030 230 A HN 0.918 nan 8.150 nan 0.000 0.489 231 Y N 1.370 121.713 120.300 0.071 0.000 2.151 231 Y HA -0.276 4.275 4.550 0.000 0.000 0.284 231 Y C 2.571 178.511 175.900 0.067 0.000 1.166 231 Y CA 3.084 61.234 58.100 0.084 0.000 1.163 231 Y CB -0.223 38.162 38.460 -0.124 0.000 0.974 231 Y HN 0.948 nan 8.280 nan 0.000 0.511 232 S N -2.050 113.675 115.700 0.041 0.000 2.474 232 S HA -0.109 4.361 4.470 0.000 0.000 0.235 232 S C 1.880 176.422 174.600 -0.095 0.000 0.997 232 S CA 1.213 59.397 58.200 -0.028 0.000 0.949 232 S CB -0.366 62.865 63.200 0.051 0.000 0.766 232 S HN 0.373 nan 8.310 nan 0.000 0.517 233 S N 1.314 116.961 115.700 -0.087 0.000 2.468 233 S HA 0.255 4.725 4.470 0.000 0.000 0.226 233 S C 1.697 176.187 174.600 -0.184 0.000 1.051 233 S CA -0.141 57.992 58.200 -0.111 0.000 0.943 233 S CB -0.002 63.156 63.200 -0.069 0.000 0.810 233 S HN 0.527 nan 8.310 nan 0.000 0.509 234 R N 1.687 122.073 120.500 -0.190 0.000 2.317 234 R HA 0.207 4.547 4.340 0.000 0.000 0.208 234 R C 0.338 176.371 176.300 -0.446 0.000 0.914 234 R CA 0.063 55.987 56.100 -0.293 0.000 1.060 234 R CB 0.265 30.410 30.300 -0.259 0.000 1.015 234 R HN 0.331 nan 8.270 nan 0.000 0.498 235 S N -0.067 115.369 115.700 -0.441 0.000 2.621 235 S HA 0.361 4.831 4.470 0.000 0.000 0.302 235 S C -0.510 173.839 174.600 -0.418 0.000 1.093 235 S CA -0.935 56.996 58.200 -0.450 0.000 1.017 235 S CB 1.604 64.449 63.200 -0.591 0.000 1.077 235 S HN 0.106 nan 8.310 nan 0.000 0.517 236 H N 1.379 120.422 119.070 -0.044 0.000 2.481 236 H HA 0.542 5.099 4.556 0.000 0.000 0.333 236 H C -0.320 175.042 175.328 0.057 0.000 1.066 236 H CA -0.476 55.584 56.048 0.021 0.000 1.209 236 H CB 1.598 31.397 29.762 0.062 0.000 1.445 236 H HN 0.818 nan 8.280 nan 0.000 0.488 237 S N 2.029 117.833 115.700 0.173 0.000 2.454 237 S HA 0.476 4.946 4.470 0.000 0.000 0.306 237 S C -0.269 174.422 174.600 0.152 0.000 1.100 237 S CA -0.806 57.489 58.200 0.160 0.000 1.087 237 S CB 1.447 64.734 63.200 0.144 0.000 1.019 237 S HN 0.276 nan 8.310 nan 0.000 0.480 238 V N 4.356 124.353 119.914 0.139 0.000 2.304 238 V HA 0.415 4.535 4.120 0.000 0.000 0.278 238 V C -0.957 175.215 176.094 0.131 0.000 1.018 238 V CA -0.601 61.763 62.300 0.107 0.000 0.814 238 V CB 0.119 31.980 31.823 0.064 0.000 1.021 238 V HN 0.893 nan 8.190 nan 0.000 0.440 239 F N 3.922 123.879 119.950 0.011 0.000 2.371 239 F HA 0.606 5.134 4.527 0.000 0.000 0.363 239 F C 0.617 176.418 175.800 0.002 0.000 1.122 239 F CA -0.009 57.999 58.000 0.014 0.000 1.129 239 F CB 1.088 40.097 39.000 0.016 0.000 1.173 239 F HN 0.429 nan 8.300 nan 0.000 0.489 240 S N 4.694 120.461 115.700 0.113 0.000 2.509 240 S HA 0.659 5.129 4.470 0.000 0.000 0.297 240 S C -0.974 173.718 174.600 0.152 0.000 1.118 240 S CA -0.770 57.508 58.200 0.130 0.000 1.074 240 S CB 1.926 65.142 63.200 0.026 0.000 1.038 240 S HN 0.557 nan 8.310 nan 0.000 0.498 241 V N 3.523 123.546 119.914 0.182 0.000 2.447 241 V HA 0.574 4.694 4.120 0.000 0.000 0.292 241 V C -0.788 175.359 176.094 0.088 0.000 1.021 241 V CA -0.098 62.302 62.300 0.167 0.000 0.850 241 V CB 1.317 33.271 31.823 0.219 0.000 1.005 241 V HN 0.900 nan 8.190 nan 0.000 0.426 242 T N 8.424 123.020 114.554 0.071 0.000 2.829 242 T HA 0.653 5.003 4.350 0.000 0.000 0.282 242 T C -0.276 174.466 174.700 0.070 0.000 0.990 242 T CA -0.114 62.017 62.100 0.052 0.000 1.028 242 T CB 1.142 70.049 68.868 0.066 0.000 0.951 242 T HN 0.590 nan 8.240 nan 0.000 0.460 243 I N 2.975 123.556 120.570 0.018 0.000 2.410 243 I HA 0.302 4.472 4.170 0.000 0.000 0.286 243 I C -0.527 175.595 176.117 0.008 0.000 1.009 243 I CA -0.856 60.470 61.300 0.045 0.000 1.111 243 I CB 1.175 39.169 38.000 -0.010 0.000 1.262 243 I HN 0.601 nan 8.210 nan 0.000 0.443 244 H N 6.736 125.834 119.070 0.048 0.000 2.594 244 H HA 0.564 5.120 4.556 0.000 0.000 0.304 244 H C -0.562 174.811 175.328 0.076 0.000 1.068 244 H CA -0.008 56.065 56.048 0.041 0.000 1.308 244 H CB 1.053 30.831 29.762 0.025 0.000 1.409 244 H HN 0.440 nan 8.280 nan 0.000 0.460 245 M N 2.641 122.311 119.600 0.117 0.000 2.465 245 M HA 0.337 4.817 4.480 0.000 0.000 0.316 245 M C -0.349 175.999 176.300 0.079 0.000 1.121 245 M CA -0.612 54.754 55.300 0.110 0.000 0.934 245 M CB 2.267 34.893 32.600 0.042 0.000 1.692 245 M HN 0.382 nan 8.290 nan 0.000 0.444 246 K N 2.464 122.918 120.400 0.090 0.000 2.687 246 K HA 0.240 4.560 4.320 0.000 0.000 0.197 246 K C -1.091 175.544 176.600 0.058 0.000 1.049 246 K CA -0.178 56.145 56.287 0.061 0.000 1.030 246 K CB 0.999 33.536 32.500 0.061 0.000 1.261 246 K HN 0.729 nan 8.250 nan 0.000 0.565 247 E N 1.470 121.693 120.200 0.038 0.000 2.354 247 E HA 0.138 4.488 4.350 0.000 0.000 0.269 247 E C -1.017 175.597 176.600 0.024 0.000 1.036 247 E CA -0.025 56.393 56.400 0.030 0.000 0.876 247 E CB 0.987 30.692 29.700 0.009 0.000 1.009 247 E HN 0.288 nan 8.360 nan 0.000 0.416 248 T N 3.838 118.408 114.554 0.027 0.000 2.934 248 T HA 0.147 4.498 4.350 0.000 0.000 0.328 248 T C -0.212 174.498 174.700 0.017 0.000 1.068 248 T CA -0.690 61.423 62.100 0.021 0.000 1.018 248 T CB 0.912 69.795 68.868 0.026 0.000 1.009 248 T HN 0.649 nan 8.240 nan 0.000 0.471 249 T N 1.121 115.682 114.554 0.011 0.000 2.788 249 T HA 0.047 4.397 4.350 0.000 0.000 0.333 249 T C 1.917 176.623 174.700 0.010 0.000 1.090 249 T CA -0.753 61.352 62.100 0.008 0.000 1.094 249 T CB 0.258 69.129 68.868 0.004 0.000 0.999 249 T HN 0.507 nan 8.240 nan 0.000 0.549 250 I N -1.302 119.273 120.570 0.009 0.000 3.164 250 I HA -0.048 4.123 4.170 0.000 0.000 0.278 250 I C 0.578 176.701 176.117 0.009 0.000 1.320 250 I CA 1.051 62.357 61.300 0.010 0.000 1.422 250 I CB -1.447 36.558 38.000 0.009 0.000 1.066 250 I HN 0.466 nan 8.210 nan 0.000 0.503 251 D N 1.905 122.310 120.400 0.007 0.000 2.468 251 D HA 0.242 4.882 4.640 0.000 0.000 0.243 251 D C 1.845 178.150 176.300 0.007 0.000 0.994 251 D CA 1.878 55.882 54.000 0.006 0.000 0.932 251 D CB 0.155 40.958 40.800 0.005 0.000 1.078 251 D HN 0.501 nan 8.370 nan 0.000 0.473 252 G N 0.676 109.481 108.800 0.007 0.000 3.216 252 G HA2 -0.097 3.863 3.960 0.000 0.000 0.221 252 G HA3 -0.097 3.863 3.960 0.000 0.000 0.221 252 G C -0.197 174.707 174.900 0.007 0.000 0.949 252 G CA -0.510 44.595 45.100 0.008 0.000 0.952 252 G HN 0.173 nan 8.290 nan 0.000 0.657 253 E N 0.312 120.515 120.200 0.006 0.000 2.322 253 E HA 0.579 4.929 4.350 0.000 0.000 0.257 253 E C 0.014 176.617 176.600 0.006 0.000 1.155 253 E CA -0.391 56.011 56.400 0.004 0.000 0.936 253 E CB 0.670 30.371 29.700 0.001 0.000 1.130 253 E HN 0.469 nan 8.360 nan 0.000 0.465 254 E N 0.314 120.517 120.200 0.004 0.000 2.287 254 E HA 0.298 4.649 4.350 0.000 0.000 0.274 254 E C -1.589 175.012 176.600 0.002 0.000 0.896 254 E CA -0.713 55.691 56.400 0.007 0.000 0.788 254 E CB 0.678 30.385 29.700 0.011 0.000 1.244 254 E HN 0.105 nan 8.360 nan 0.000 0.408 255 L N 3.222 124.445 121.223 0.000 0.000 2.296 255 L HA 0.514 4.855 4.340 0.000 0.000 0.286 255 L C -0.377 176.490 176.870 -0.005 0.000 1.023 255 L CA -1.280 53.554 54.840 -0.011 0.000 0.812 255 L CB 1.192 43.237 42.059 -0.023 0.000 1.223 255 L HN 0.614 nan 8.230 nan 0.000 0.421 256 V N 4.419 124.328 119.914 -0.009 0.000 2.288 256 V HA 0.323 4.443 4.120 0.000 0.000 0.266 256 V C 0.377 176.455 176.094 -0.027 0.000 1.048 256 V CA -0.584 61.716 62.300 -0.000 0.000 0.842 256 V CB 0.777 32.606 31.823 0.011 0.000 1.064 256 V HN 0.694 nan 8.190 nan 0.000 0.472 257 K N 5.129 125.507 120.400 -0.038 0.000 2.203 257 K HA 0.753 5.073 4.320 0.000 0.000 0.251 257 K C -0.969 175.568 176.600 -0.105 0.000 0.944 257 K CA -0.652 55.587 56.287 -0.079 0.000 0.829 257 K CB 2.676 35.123 32.500 -0.089 0.000 1.125 257 K HN 0.452 nan 8.250 nan 0.000 0.430 258 I N 1.643 122.125 120.570 -0.148 0.000 2.468 258 I HA 0.307 4.477 4.170 0.000 0.000 0.284 258 I C -0.232 175.789 176.117 -0.159 0.000 1.038 258 I CA -0.655 60.507 61.300 -0.230 0.000 1.083 258 I CB 2.047 39.866 38.000 -0.302 0.000 1.223 258 I HN 0.689 nan 8.210 nan 0.000 0.443 259 G N 4.934 113.657 108.800 -0.129 0.000 2.452 259 G HA2 0.610 4.570 3.960 0.000 0.000 0.324 259 G HA3 0.610 4.570 3.960 0.000 0.000 0.324 259 G C -1.331 173.543 174.900 -0.042 0.000 1.214 259 G CA -0.531 44.531 45.100 -0.063 0.000 0.947 259 G HN 0.491 nan 8.290 nan 0.000 0.478 260 K N 1.382 121.776 120.400 -0.009 0.000 2.471 260 K HA 0.557 4.877 4.320 0.000 0.000 0.252 260 K C -1.738 174.874 176.600 0.020 0.000 0.938 260 K CA -0.805 55.485 56.287 0.005 0.000 0.796 260 K CB 2.000 34.499 32.500 -0.000 0.000 1.161 260 K HN 0.340 nan 8.250 nan 0.000 0.425 261 L N 3.860 125.102 121.223 0.032 0.000 2.333 261 L HA 0.480 4.820 4.340 0.000 0.000 0.280 261 L C -1.599 175.296 176.870 0.042 0.000 1.004 261 L CA -0.107 54.751 54.840 0.031 0.000 0.820 261 L CB 1.497 43.578 42.059 0.038 0.000 1.247 261 L HN 0.642 nan 8.230 nan 0.000 0.416 262 N N 5.584 124.284 118.700 0.001 0.000 2.392 262 N HA 0.611 5.351 4.740 0.000 0.000 0.283 262 N C -1.423 174.053 175.510 -0.056 0.000 1.003 262 N CA -0.523 52.520 53.050 -0.013 0.000 0.892 262 N CB 1.660 40.104 38.487 -0.071 0.000 1.193 262 N HN 0.492 nan 8.380 nan 0.000 0.487 263 L N 2.719 123.946 121.223 0.007 0.000 2.295 263 L HA 0.507 4.847 4.340 0.000 0.000 0.281 263 L C -0.856 176.003 176.870 -0.020 0.000 1.018 263 L CA -1.007 53.816 54.840 -0.028 0.000 0.841 263 L CB 1.168 43.216 42.059 -0.019 0.000 1.218 263 L HN 0.239 nan 8.230 nan 0.000 0.424 264 V N 1.446 121.293 119.914 -0.111 0.000 2.370 264 V HA 0.245 4.365 4.120 0.000 0.000 0.283 264 V C -0.216 175.927 176.094 0.081 0.000 1.023 264 V CA -0.516 61.757 62.300 -0.045 0.000 0.857 264 V CB 1.846 33.537 31.823 -0.220 0.000 0.985 264 V HN 0.592 nan 8.190 nan 0.000 0.443 265 D N 5.398 125.865 120.400 0.113 0.000 2.485 265 D HA 0.336 4.976 4.640 0.000 0.000 0.229 265 D C 0.072 176.459 176.300 0.145 0.000 1.101 265 D CA -0.248 53.818 54.000 0.111 0.000 0.906 265 D CB 0.639 41.483 40.800 0.074 0.000 1.019 265 D HN 0.409 nan 8.370 nan 0.000 0.516 266 L N 1.513 122.862 121.223 0.210 0.000 2.479 266 L HA 0.240 4.580 4.340 0.000 0.000 0.270 266 L C 1.241 178.131 176.870 0.033 0.000 1.236 266 L CA -0.577 54.434 54.840 0.286 0.000 0.823 266 L CB 0.322 42.560 42.059 0.298 0.000 1.098 266 L HN 0.328 nan 8.230 nan 0.000 0.500 267 A N 1.151 123.881 122.820 -0.151 0.000 2.407 267 A HA 0.427 4.747 4.320 0.000 0.000 0.248 267 A C 0.655 178.089 177.584 -0.251 0.000 1.082 267 A CA 0.045 51.860 52.037 -0.370 0.000 0.785 267 A CB 0.075 18.652 19.000 -0.705 0.000 1.020 267 A HN 0.828 nan 8.150 nan 0.000 0.489 268 G N 0.746 109.408 108.800 -0.231 0.000 2.225 268 G HA2 0.275 4.235 3.960 0.000 0.000 0.245 268 G HA3 0.275 4.235 3.960 0.000 0.000 0.245 268 G C 1.046 175.784 174.900 -0.271 0.000 1.249 268 G CA 0.402 45.362 45.100 -0.233 0.000 0.919 268 G HN 1.460 nan 8.290 nan 0.000 0.486 269 S N 1.316 116.777 115.700 -0.399 0.000 2.555 269 S HA -0.044 4.426 4.470 0.000 0.000 0.230 269 S C 1.088 175.557 174.600 -0.219 0.000 0.978 269 S CA 0.569 58.515 58.200 -0.423 0.000 0.934 269 S CB -0.191 62.517 63.200 -0.819 0.000 0.766 269 S HN 0.819 nan 8.310 nan 0.000 0.533 270 E N 2.058 122.158 120.200 -0.167 0.000 2.438 270 E HA 0.179 4.530 4.350 0.000 0.000 0.261 270 E C -0.330 176.229 176.600 -0.069 0.000 1.103 270 E CA -0.016 56.326 56.400 -0.096 0.000 0.959 270 E CB 0.233 29.886 29.700 -0.078 0.000 0.958 270 E HN 0.448 nan 8.360 nan 0.000 0.447 288 I N -0.879 119.676 120.570 -0.025 0.000 2.577 288 I HA 0.551 4.721 4.170 0.000 0.000 0.305 288 I C -0.931 175.163 176.117 -0.040 0.000 0.986 288 I CA -0.375 60.911 61.300 -0.023 0.000 1.189 288 I CB 1.663 39.659 38.000 -0.006 0.000 1.355 288 I HN 0.401 nan 8.210 nan 0.000 0.476 289 N N 3.090 121.775 118.700 -0.025 0.000 2.706 289 N HA 0.129 4.869 4.740 0.000 0.000 0.240 289 N C 0.624 176.155 175.510 0.035 0.000 1.039 289 N CA -0.440 52.602 53.050 -0.012 0.000 0.888 289 N CB 0.993 39.471 38.487 -0.015 0.000 1.128 289 N HN 0.709 nan 8.380 nan 0.000 0.512 290 Q N 1.074 120.891 119.800 0.028 0.000 2.096 290 Q HA -0.105 4.236 4.340 0.000 0.000 0.204 290 Q C 1.262 177.288 176.000 0.042 0.000 0.982 290 Q CA 1.874 57.697 55.803 0.032 0.000 0.850 290 Q CB -0.144 28.609 28.738 0.025 0.000 0.901 290 Q HN 0.554 nan 8.270 nan 0.000 0.422 291 S N -0.325 115.411 115.700 0.060 0.000 2.368 291 S HA -0.102 4.368 4.470 0.000 0.000 0.225 291 S C 1.594 176.195 174.600 0.001 0.000 1.030 291 S CA 1.021 59.221 58.200 -0.000 0.000 0.999 291 S CB -0.371 62.769 63.200 -0.101 0.000 0.844 291 S HN 0.378 nan 8.310 nan 0.000 0.459 292 L N 1.256 122.551 121.223 0.121 0.000 2.027 292 L HA 0.030 4.370 4.340 0.000 0.000 0.206 292 L C 1.946 178.874 176.870 0.098 0.000 1.074 292 L CA 1.435 56.358 54.840 0.139 0.000 0.745 292 L CB -0.745 41.410 42.059 0.160 0.000 0.898 292 L HN 0.199 nan 8.230 nan 0.000 0.433 293 L N -0.821 120.445 121.223 0.072 0.000 2.046 293 L HA -0.200 4.140 4.340 0.000 0.000 0.208 293 L C 2.474 179.374 176.870 0.050 0.000 1.077 293 L CA 2.195 57.072 54.840 0.061 0.000 0.747 293 L CB -1.382 40.702 42.059 0.041 0.000 0.896 293 L HN 0.302 nan 8.230 nan 0.000 0.432 294 T N -0.631 113.943 114.554 0.032 0.000 2.821 294 T HA -0.170 4.180 4.350 0.000 0.000 0.267 294 T C 1.833 176.532 174.700 -0.002 0.000 1.046 294 T CA 1.260 63.364 62.100 0.008 0.000 1.139 294 T CB -0.314 68.557 68.868 0.006 0.000 0.871 294 T HN 0.189 nan 8.240 nan 0.000 0.454 295 L N 1.648 122.884 121.223 0.021 0.000 2.012 295 L HA 0.055 4.395 4.340 0.000 0.000 0.210 295 L C 2.529 179.422 176.870 0.039 0.000 1.073 295 L CA 2.127 56.980 54.840 0.020 0.000 0.748 295 L CB -1.206 40.881 42.059 0.046 0.000 0.891 295 L HN 0.273 nan 8.230 nan 0.000 0.431 296 G N -0.839 108.039 108.800 0.130 0.000 2.418 296 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 296 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 296 G C 1.724 176.614 174.900 -0.017 0.000 1.158 296 G CA 0.789 45.974 45.100 0.142 0.000 0.771 296 G HN 0.436 nan 8.290 nan 0.000 0.545 297 R N -0.395 120.095 120.500 -0.016 0.000 2.189 297 R HA 0.099 4.439 4.340 0.000 0.000 0.218 297 R C 2.441 178.669 176.300 -0.119 0.000 1.074 297 R CA 0.477 56.544 56.100 -0.056 0.000 0.991 297 R CB -0.132 30.148 30.300 -0.034 0.000 0.883 297 R HN 0.310 nan 8.270 nan 0.000 0.457 298 V N 0.821 120.647 119.914 -0.147 0.000 2.407 298 V HA -0.139 3.981 4.120 0.000 0.000 0.245 298 V C 2.092 178.057 176.094 -0.215 0.000 1.041 298 V CA 1.346 63.500 62.300 -0.243 0.000 1.040 298 V CB -0.183 31.481 31.823 -0.265 0.000 0.671 298 V HN 0.232 nan 8.190 nan 0.000 0.455 299 I N -0.028 120.428 120.570 -0.190 0.000 2.179 299 I HA -0.247 3.923 4.170 0.000 0.000 0.242 299 I C 2.569 178.568 176.117 -0.198 0.000 1.088 299 I CA 1.815 62.985 61.300 -0.217 0.000 1.357 299 I CB -0.655 37.150 38.000 -0.324 0.000 1.051 299 I HN 0.301 nan 8.210 nan 0.000 0.409 300 T N 0.868 115.312 114.554 -0.183 0.000 2.635 300 T HA -0.263 4.087 4.350 0.000 0.000 0.267 300 T C 1.994 176.623 174.700 -0.119 0.000 1.040 300 T CA 1.867 63.883 62.100 -0.141 0.000 1.156 300 T CB -0.389 68.416 68.868 -0.105 0.000 0.863 300 T HN 0.514 nan 8.240 nan 0.000 0.430 301 A N 0.598 123.341 122.820 -0.127 0.000 1.969 301 A HA 0.078 4.398 4.320 0.000 0.000 0.218 301 A C 2.305 179.821 177.584 -0.112 0.000 1.169 301 A CA 1.042 53.010 52.037 -0.116 0.000 0.635 301 A CB -0.680 18.231 19.000 -0.147 0.000 0.810 301 A HN 0.491 nan 8.150 nan 0.000 0.445 302 L N -0.232 120.913 121.223 -0.130 0.000 2.072 302 L HA -0.116 4.224 4.340 0.000 0.000 0.205 302 L C 2.631 179.450 176.870 -0.085 0.000 1.079 302 L CA 1.440 56.220 54.840 -0.099 0.000 0.752 302 L CB -0.444 41.558 42.059 -0.096 0.000 0.906 302 L HN 0.446 nan 8.230 nan 0.000 0.436 303 V N -3.449 116.404 119.914 -0.102 0.000 2.788 303 V HA -0.063 4.058 4.120 0.000 0.000 0.251 303 V C 1.659 177.707 176.094 -0.076 0.000 1.068 303 V CA 1.029 63.273 62.300 -0.095 0.000 1.090 303 V CB -0.451 31.300 31.823 -0.121 0.000 0.710 303 V HN 0.398 nan 8.190 nan 0.000 0.467 304 E N 0.064 120.221 120.200 -0.073 0.000 2.502 304 E HA 0.101 4.451 4.350 0.000 0.000 0.194 304 E C 0.192 176.765 176.600 -0.044 0.000 1.062 304 E CA -0.199 56.168 56.400 -0.055 0.000 0.867 304 E CB 0.031 29.700 29.700 -0.052 0.000 0.888 304 E HN 0.400 nan 8.360 nan 0.000 0.510 305 R N 0.006 120.477 120.500 -0.047 0.000 3.863 305 R HA -0.123 4.217 4.340 0.000 0.000 0.313 305 R C -0.423 175.861 176.300 -0.027 0.000 1.202 305 R CA 0.753 56.832 56.100 -0.035 0.000 0.852 305 R CB -3.307 26.977 30.300 -0.027 0.000 1.292 305 R HN 0.106 nan 8.270 nan 0.000 0.519 306 T N 2.368 116.902 114.554 -0.033 0.000 2.888 306 T HA 0.142 4.492 4.350 0.000 0.000 0.301 306 T C -0.352 174.342 174.700 -0.009 0.000 1.001 306 T CA -0.857 61.233 62.100 -0.018 0.000 1.147 306 T CB 1.242 70.097 68.868 -0.021 0.000 0.931 306 T HN 0.113 nan 8.240 nan 0.000 0.541 307 P HA -0.180 nan 4.420 nan 0.000 0.213 307 P C 0.418 177.750 177.300 0.053 0.000 1.170 307 P CA 1.337 64.459 63.100 0.036 0.000 0.902 307 P CB -0.073 31.656 31.700 0.049 0.000 0.789 308 H N 0.633 119.691 119.070 -0.020 0.000 2.864 308 H HA 0.314 4.870 4.556 0.000 0.000 0.281 308 H C -0.778 174.507 175.328 -0.072 0.000 1.093 308 H CA -0.370 55.663 56.048 -0.025 0.000 1.453 308 H CB -0.311 29.439 29.762 -0.019 0.000 1.462 308 H HN -0.247 nan 8.280 nan 0.000 0.480 309 V N 9.149 128.738 119.914 -0.541 0.000 2.350 309 V HA 0.203 4.323 4.120 0.000 0.000 0.276 309 V C -1.666 173.949 176.094 -0.798 0.000 1.028 309 V CA -1.568 60.363 62.300 -0.614 0.000 0.860 309 V CB 1.479 32.902 31.823 -0.667 0.000 0.990 309 V HN 0.862 nan 8.190 nan 0.000 0.453 310 P HA 0.023 nan 4.420 nan 0.000 0.246 310 P C 0.346 177.522 177.300 -0.207 0.000 1.675 310 P CA 0.075 62.994 63.100 -0.301 0.000 0.908 310 P CB -0.085 31.547 31.700 -0.113 0.000 1.890 311 Y N 1.373 121.608 120.300 -0.108 0.000 2.070 311 Y HA -0.187 4.363 4.550 0.000 0.000 0.280 311 Y C 2.625 178.511 175.900 -0.022 0.000 1.148 311 Y CA 1.637 59.705 58.100 -0.053 0.000 1.125 311 Y CB -1.065 37.366 38.460 -0.048 0.000 0.975 311 Y HN 0.053 nan 8.280 nan 0.000 0.492 312 R N 0.518 121.121 120.500 0.172 0.000 2.316 312 R HA -0.182 4.158 4.340 0.000 0.000 0.232 312 R C 1.551 177.894 176.300 0.071 0.000 1.137 312 R CA 1.311 57.475 56.100 0.106 0.000 1.012 312 R CB -0.389 29.972 30.300 0.103 0.000 0.859 312 R HN 0.561 nan 8.270 nan 0.000 0.474 313 E N 0.388 120.624 120.200 0.059 0.000 2.516 313 E HA -0.048 4.302 4.350 0.000 0.000 0.199 313 E C 0.217 176.837 176.600 0.032 0.000 1.069 313 E CA 0.480 56.905 56.400 0.042 0.000 0.876 313 E CB 0.222 29.943 29.700 0.034 0.000 0.843 313 E HN 0.226 nan 8.360 nan 0.000 0.530 314 S N -1.223 114.499 115.700 0.036 0.000 2.565 314 S HA 0.262 4.732 4.470 0.000 0.000 0.269 314 S C 0.377 174.994 174.600 0.029 0.000 1.153 314 S CA -1.004 57.213 58.200 0.027 0.000 0.835 314 S CB 1.794 65.004 63.200 0.018 0.000 1.122 314 S HN -0.237 nan 8.310 nan 0.000 0.462 315 K N 0.410 120.822 120.400 0.020 0.000 2.057 315 K HA -0.001 4.319 4.320 0.000 0.000 0.206 315 K C 1.870 178.483 176.600 0.023 0.000 1.050 315 K CA 1.231 57.529 56.287 0.019 0.000 0.935 315 K CB -0.933 31.579 32.500 0.021 0.000 0.715 315 K HN 0.559 nan 8.250 nan 0.000 0.439 316 L N 1.830 123.053 121.223 0.001 0.000 1.989 316 L HA -0.192 4.148 4.340 0.000 0.000 0.211 316 L C 2.269 179.170 176.870 0.051 0.000 1.071 316 L CA 2.477 57.310 54.840 -0.011 0.000 0.749 316 L CB -1.234 40.732 42.059 -0.155 0.000 0.890 316 L HN 0.378 nan 8.230 nan 0.000 0.431 317 T N -3.402 111.190 114.554 0.064 0.000 3.007 317 T HA -0.138 4.212 4.350 0.000 0.000 0.270 317 T C 1.950 176.745 174.700 0.160 0.000 1.107 317 T CA 1.116 63.302 62.100 0.144 0.000 1.118 317 T CB -0.435 68.520 68.868 0.145 0.000 0.889 317 T HN 0.389 nan 8.240 nan 0.000 0.506 318 R N 0.186 120.741 120.500 0.093 0.000 2.100 318 R HA 0.349 4.689 4.340 0.000 0.000 0.220 318 R C 2.382 178.696 176.300 0.024 0.000 1.091 318 R CA 0.723 56.855 56.100 0.054 0.000 0.986 318 R CB -0.269 30.056 30.300 0.042 0.000 0.888 318 R HN 0.390 nan 8.270 nan 0.000 0.444 319 I N 0.638 121.229 120.570 0.036 0.000 2.353 319 I HA -0.206 3.964 4.170 0.000 0.000 0.248 319 I C 1.504 177.640 176.117 0.031 0.000 1.119 319 I CA 1.300 62.618 61.300 0.029 0.000 1.417 319 I CB 0.128 38.150 38.000 0.036 0.000 1.078 319 I HN 0.116 nan 8.210 nan 0.000 0.421 320 L N 0.670 121.932 121.223 0.065 0.000 2.818 320 L HA 0.084 4.424 4.340 0.000 0.000 0.243 320 L C 2.137 179.065 176.870 0.096 0.000 1.185 320 L CA -0.083 54.813 54.840 0.093 0.000 0.988 320 L CB -0.091 42.075 42.059 0.178 0.000 1.292 320 L HN 0.289 nan 8.230 nan 0.000 0.519 321 Q N -0.411 119.395 119.800 0.009 0.000 2.197 321 Q HA -0.298 4.042 4.340 0.000 0.000 0.207 321 Q C 1.133 177.050 176.000 -0.138 0.000 0.984 321 Q CA 2.254 57.967 55.803 -0.150 0.000 0.869 321 Q CB -0.420 27.934 28.738 -0.639 0.000 0.906 321 Q HN 0.302 nan 8.270 nan 0.000 0.426 322 D N 0.108 120.455 120.400 -0.088 0.000 2.371 322 D HA -0.000 4.640 4.640 0.000 0.000 0.221 322 D C 0.845 177.160 176.300 0.024 0.000 0.986 322 D CA 0.672 54.644 54.000 -0.047 0.000 0.899 322 D CB 0.096 40.874 40.800 -0.038 0.000 0.902 322 D HN 0.257 nan 8.370 nan 0.000 0.530 323 S N -0.970 114.779 115.700 0.081 0.000 2.548 323 S HA 0.208 4.678 4.470 0.000 0.000 0.215 323 S C 0.636 175.352 174.600 0.193 0.000 0.976 323 S CA -0.108 58.183 58.200 0.151 0.000 0.908 323 S CB 0.532 63.861 63.200 0.216 0.000 0.781 323 S HN 0.210 nan 8.310 nan 0.000 0.519 324 L N 1.538 122.865 121.223 0.174 0.000 2.445 324 L HA 0.506 4.847 4.340 0.000 0.000 0.252 324 L C 0.850 177.825 176.870 0.176 0.000 1.105 324 L CA -0.500 54.444 54.840 0.174 0.000 0.943 324 L CB 0.703 42.901 42.059 0.230 0.000 1.277 324 L HN 0.278 nan 8.230 nan 0.000 0.465 325 G N 1.065 109.924 108.800 0.098 0.000 2.132 325 G HA2 -0.181 3.779 3.960 0.000 0.000 0.228 325 G HA3 -0.181 3.779 3.960 0.000 0.000 0.228 325 G C 0.293 175.229 174.900 0.060 0.000 1.000 325 G CA -0.053 45.094 45.100 0.080 0.000 0.693 325 G HN 0.783 nan 8.290 nan 0.000 0.515 326 G N -1.257 107.567 108.800 0.039 0.000 2.971 326 G HA2 0.603 4.564 3.960 0.000 0.000 0.235 326 G HA3 0.603 4.564 3.960 0.000 0.000 0.235 326 G C 0.583 175.485 174.900 0.003 0.000 1.351 326 G CA -0.727 44.376 45.100 0.005 0.000 1.039 326 G HN 0.271 nan 8.290 nan 0.000 0.563 327 R N -0.061 120.438 120.500 -0.002 0.000 2.541 327 R HA 0.157 4.497 4.340 0.000 0.000 0.245 327 R C -0.207 176.093 176.300 -0.000 0.000 1.154 327 R CA 0.205 56.305 56.100 0.001 0.000 1.179 327 R CB -0.292 30.017 30.300 0.015 0.000 1.189 327 R HN 0.223 nan 8.270 nan 0.000 0.526 328 T N 0.853 115.406 114.554 -0.000 0.000 2.823 328 T HA 0.232 4.582 4.350 0.000 0.000 0.279 328 T C -0.154 174.536 174.700 -0.017 0.000 0.998 328 T CA -0.666 61.434 62.100 -0.001 0.000 0.994 328 T CB 2.320 71.200 68.868 0.020 0.000 0.960 328 T HN 0.159 nan 8.240 nan 0.000 0.448 329 R N 2.193 122.665 120.500 -0.048 0.000 2.316 329 R HA 0.397 4.737 4.340 0.000 0.000 0.314 329 R C -0.117 176.186 176.300 0.005 0.000 1.069 329 R CA -0.123 55.946 56.100 -0.051 0.000 0.959 329 R CB 0.238 30.479 30.300 -0.099 0.000 0.987 329 R HN 0.742 nan 8.270 nan 0.000 0.446 330 T N 0.885 115.463 114.554 0.040 0.000 2.893 330 T HA 0.535 4.885 4.350 0.000 0.000 0.291 330 T C -0.917 173.851 174.700 0.113 0.000 1.028 330 T CA -0.603 61.557 62.100 0.102 0.000 0.995 330 T CB 1.788 70.776 68.868 0.199 0.000 1.051 330 T HN 0.460 nan 8.240 nan 0.000 0.470 331 S N 2.570 118.358 115.700 0.147 0.000 2.536 331 S HA 0.675 5.145 4.470 0.000 0.000 0.287 331 S C -0.786 173.945 174.600 0.219 0.000 1.101 331 S CA -0.788 57.496 58.200 0.140 0.000 0.950 331 S CB 1.042 64.298 63.200 0.093 0.000 1.056 331 S HN 0.758 nan 8.310 nan 0.000 0.481 332 I N 2.702 123.382 120.570 0.184 0.000 2.406 332 I HA 0.462 4.633 4.170 0.000 0.000 0.290 332 I C -0.951 175.259 176.117 0.154 0.000 0.999 332 I CA -0.563 60.859 61.300 0.203 0.000 1.124 332 I CB 1.395 39.467 38.000 0.119 0.000 1.289 332 I HN 0.462 nan 8.210 nan 0.000 0.441 333 I N 5.934 126.602 120.570 0.163 0.000 2.359 333 I HA 0.413 4.583 4.170 0.000 0.000 0.284 333 I C 0.238 176.425 176.117 0.116 0.000 1.018 333 I CA -0.429 60.940 61.300 0.114 0.000 1.173 333 I CB 1.532 39.585 38.000 0.088 0.000 1.326 333 I HN 0.580 nan 8.210 nan 0.000 0.462 334 A N 4.717 127.576 122.820 0.066 0.000 2.289 334 A HA 0.609 4.929 4.320 0.000 0.000 0.298 334 A C 0.353 177.948 177.584 0.018 0.000 1.208 334 A CA -0.388 51.697 52.037 0.081 0.000 0.845 334 A CB 0.293 19.310 19.000 0.029 0.000 1.125 334 A HN 0.693 nan 8.150 nan 0.000 0.517 335 T N 0.929 115.503 114.554 0.034 0.000 2.799 335 T HA 0.654 5.005 4.350 0.000 0.000 0.286 335 T C -0.079 174.605 174.700 -0.026 0.000 0.973 335 T CA -0.442 61.657 62.100 -0.001 0.000 1.035 335 T CB 0.427 69.299 68.868 0.006 0.000 0.932 335 T HN 0.905 nan 8.240 nan 0.000 0.469 336 I N -0.509 120.034 120.570 -0.045 0.000 2.892 336 I HA 0.796 4.966 4.170 0.000 0.000 0.306 336 I C -0.261 175.815 176.117 -0.069 0.000 1.078 336 I CA -1.131 60.137 61.300 -0.053 0.000 1.032 336 I CB 2.360 40.325 38.000 -0.059 0.000 1.229 336 I HN 0.653 nan 8.210 nan 0.000 0.435 337 S N 3.440 119.102 115.700 -0.064 0.000 2.578 337 S HA 0.591 5.062 4.470 0.000 0.000 0.283 337 S C -1.699 172.841 174.600 -0.100 0.000 1.195 337 S CA -1.534 56.617 58.200 -0.081 0.000 1.050 337 S CB 1.329 64.504 63.200 -0.042 0.000 1.012 337 S HN 0.707 nan 8.310 nan 0.000 0.511 338 P HA 0.194 nan 4.420 nan 0.000 0.234 338 P C 0.260 177.531 177.300 -0.049 0.000 1.175 338 P CA 0.151 63.094 63.100 -0.262 0.000 0.801 338 P CB -0.142 31.126 31.700 -0.720 0.000 0.891 339 A N 1.299 124.176 122.820 0.096 0.000 2.540 339 A HA 0.177 4.497 4.320 0.000 0.000 0.239 339 A C 1.680 179.322 177.584 0.097 0.000 1.061 339 A CA 0.483 52.653 52.037 0.222 0.000 0.758 339 A CB -0.109 18.997 19.000 0.176 0.000 0.991 339 A HN 0.286 nan 8.150 nan 0.000 0.502 340 S N 2.108 117.851 115.700 0.071 0.000 2.474 340 S HA -0.111 4.359 4.470 0.000 0.000 0.235 340 S C 1.262 175.903 174.600 0.067 0.000 0.997 340 S CA 1.329 59.583 58.200 0.089 0.000 0.949 340 S CB -0.517 62.782 63.200 0.165 0.000 0.766 340 S HN 0.554 nan 8.310 nan 0.000 0.517 341 L N 1.938 123.187 121.223 0.043 0.000 2.291 341 L HA 0.120 4.460 4.340 0.000 0.000 0.214 341 L C 1.311 178.200 176.870 0.031 0.000 1.120 341 L CA 0.904 55.764 54.840 0.033 0.000 0.799 341 L CB -0.649 41.422 42.059 0.019 0.000 0.925 341 L HN 0.329 nan 8.230 nan 0.000 0.446 342 N N -0.324 118.395 118.700 0.032 0.000 2.320 342 N HA 0.076 4.816 4.740 0.000 0.000 0.237 342 N C 1.524 177.052 175.510 0.030 0.000 1.129 342 N CA -0.040 53.023 53.050 0.022 0.000 0.854 342 N CB 0.621 39.114 38.487 0.010 0.000 1.083 342 N HN 0.184 nan 8.380 nan 0.000 0.504 343 L N 1.408 122.657 121.223 0.043 0.000 2.012 343 L HA -0.134 4.207 4.340 0.000 0.000 0.210 343 L C 2.280 179.180 176.870 0.051 0.000 1.073 343 L CA 1.923 56.795 54.840 0.053 0.000 0.748 343 L CB -0.332 41.764 42.059 0.063 0.000 0.891 343 L HN 0.176 nan 8.230 nan 0.000 0.431 344 E N -0.884 119.343 120.200 0.044 0.000 2.058 344 E HA -0.246 4.104 4.350 0.000 0.000 0.194 344 E C 1.987 178.611 176.600 0.040 0.000 0.997 344 E CA 1.448 57.874 56.400 0.044 0.000 0.801 344 E CB -0.051 29.670 29.700 0.035 0.000 0.746 344 E HN 0.509 nan 8.360 nan 0.000 0.450 345 E N -0.188 120.027 120.200 0.026 0.000 2.150 345 E HA -0.111 4.239 4.350 0.000 0.000 0.193 345 E C 2.143 178.755 176.600 0.019 0.000 0.985 345 E CA 1.151 57.561 56.400 0.016 0.000 0.814 345 E CB -0.274 29.422 29.700 -0.007 0.000 0.752 345 E HN 0.276 nan 8.360 nan 0.000 0.466 346 T N 1.670 116.236 114.554 0.021 0.000 2.867 346 T HA -0.048 4.303 4.350 0.000 0.000 0.268 346 T C 2.059 176.771 174.700 0.020 0.000 1.057 346 T CA 0.609 62.718 62.100 0.014 0.000 1.136 346 T CB -0.072 68.807 68.868 0.019 0.000 0.874 346 T HN 0.092 nan 8.240 nan 0.000 0.466 347 L N 0.401 121.653 121.223 0.049 0.000 2.056 347 L HA -0.060 4.280 4.340 0.000 0.000 0.207 347 L C 2.883 179.790 176.870 0.062 0.000 1.078 347 L CA 0.892 55.774 54.840 0.070 0.000 0.749 347 L CB -0.595 41.530 42.059 0.110 0.000 0.901 347 L HN 0.208 nan 8.230 nan 0.000 0.433 348 S N -0.618 115.128 115.700 0.077 0.000 2.359 348 S HA -0.193 4.277 4.470 0.000 0.000 0.224 348 S C 2.017 176.707 174.600 0.150 0.000 1.035 348 S CA 1.942 60.208 58.200 0.111 0.000 1.018 348 S CB -0.281 62.978 63.200 0.098 0.000 0.876 348 S HN 0.430 nan 8.310 nan 0.000 0.448 349 T N 2.920 117.550 114.554 0.127 0.000 2.652 349 T HA -0.057 4.293 4.350 0.000 0.000 0.267 349 T C 1.792 176.556 174.700 0.106 0.000 1.039 349 T CA 1.265 63.480 62.100 0.193 0.000 1.153 349 T CB -0.575 68.368 68.868 0.125 0.000 0.863 349 T HN 0.219 nan 8.240 nan 0.000 0.428 350 L N 0.460 121.661 121.223 -0.037 0.000 1.990 350 L HA -0.170 4.170 4.340 0.000 0.000 0.213 350 L C 2.812 179.617 176.870 -0.108 0.000 1.072 350 L CA 1.591 56.323 54.840 -0.181 0.000 0.755 350 L CB -0.510 41.216 42.059 -0.556 0.000 0.889 350 L HN 0.233 nan 8.230 nan 0.000 0.432 351 E N -0.662 119.477 120.200 -0.101 0.000 2.097 351 E HA -0.295 4.056 4.350 0.000 0.000 0.196 351 E C 2.013 178.687 176.600 0.123 0.000 1.000 351 E CA 1.538 57.979 56.400 0.069 0.000 0.804 351 E CB -0.312 29.465 29.700 0.128 0.000 0.740 351 E HN 0.430 nan 8.360 nan 0.000 0.454 352 Y N -0.105 120.184 120.300 -0.017 0.000 2.181 352 Y HA -0.143 4.407 4.550 0.000 0.000 0.288 352 Y C 2.000 177.805 175.900 -0.159 0.000 1.146 352 Y CA 1.800 59.835 58.100 -0.109 0.000 1.164 352 Y CB -0.488 37.859 38.460 -0.189 0.000 0.982 352 Y HN 0.112 nan 8.280 nan 0.000 0.515 353 A N -1.456 121.442 122.820 0.129 0.000 2.016 353 A HA -0.152 4.168 4.320 0.000 0.000 0.217 353 A C 1.876 179.592 177.584 0.219 0.000 1.162 353 A CA 1.501 53.609 52.037 0.118 0.000 0.662 353 A CB -1.046 18.033 19.000 0.132 0.000 0.812 353 A HN 0.691 nan 8.150 nan 0.000 0.450 354 H N -0.175 118.992 119.070 0.162 0.000 2.428 354 H HA 0.074 4.630 4.556 0.000 0.000 0.296 354 H C 2.182 177.477 175.328 -0.055 0.000 1.062 354 H CA 1.540 57.604 56.048 0.026 0.000 1.350 354 H CB -0.002 29.744 29.762 -0.028 0.000 1.403 354 H HN 0.361 nan 8.280 nan 0.000 0.533 355 R N -0.245 120.198 120.500 -0.095 0.000 2.115 355 R HA -0.003 4.337 4.340 0.000 0.000 0.230 355 R C 2.398 178.557 176.300 -0.235 0.000 1.111 355 R CA 0.802 56.788 56.100 -0.189 0.000 0.976 355 R CB -0.232 29.952 30.300 -0.194 0.000 0.870 355 R HN 0.366 nan 8.270 nan 0.000 0.445 356 A N 1.826 124.500 122.820 -0.242 0.000 1.978 356 A HA -0.206 4.114 4.320 0.000 0.000 0.220 356 A C 1.882 179.376 177.584 -0.150 0.000 1.170 356 A CA 1.391 53.299 52.037 -0.216 0.000 0.636 356 A CB -0.284 18.596 19.000 -0.200 0.000 0.810 356 A HN 0.236 nan 8.150 nan 0.000 0.448 357 K N 0.123 120.431 120.400 -0.153 0.000 2.127 357 K HA -0.171 4.149 4.320 0.000 0.000 0.208 357 K C 1.150 177.668 176.600 -0.136 0.000 1.047 357 K CA 1.484 57.688 56.287 -0.140 0.000 0.927 357 K CB -0.292 32.071 32.500 -0.227 0.000 0.716 357 K HN 0.475 nan 8.250 nan 0.000 0.450 358 N N 0.841 119.443 118.700 -0.164 0.000 2.571 358 N HA -0.023 4.718 4.740 0.000 0.000 0.189 358 N C 0.425 175.876 175.510 -0.098 0.000 1.154 358 N CA 0.602 53.575 53.050 -0.127 0.000 0.907 358 N CB -0.030 38.377 38.487 -0.133 0.000 0.977 358 N HN 0.203 nan 8.380 nan 0.000 0.449 359 I N 1.415 121.927 120.570 -0.097 0.000 2.588 359 I HA 0.020 4.191 4.170 0.000 0.000 0.283 359 I C -0.029 176.059 176.117 -0.049 0.000 1.119 359 I CA -0.329 60.927 61.300 -0.074 0.000 1.419 359 I CB 0.760 38.713 38.000 -0.079 0.000 1.394 359 I HN -0.104 nan 8.210 nan 0.000 0.562 360 L N 8.132 129.334 121.223 -0.035 0.000 2.362 360 L HA 0.539 4.879 4.340 0.000 0.000 0.275 360 L C -0.757 176.107 176.870 -0.010 0.000 0.998 360 L CA -0.036 54.789 54.840 -0.024 0.000 0.820 360 L CB 1.382 43.425 42.059 -0.026 0.000 1.270 360 L HN 0.810 nan 8.230 nan 0.000 0.415 361 N N 3.150 121.844 118.700 -0.009 0.000 2.494 361 N HA 0.660 5.400 4.740 0.000 0.000 0.270 361 N C -1.508 173.992 175.510 -0.017 0.000 1.285 361 N CA -0.979 52.070 53.050 -0.002 0.000 0.812 361 N CB 2.105 40.600 38.487 0.014 0.000 1.557 361 N HN 0.603 nan 8.380 nan 0.000 0.487 362 K N 0.000 120.391 120.400 -0.015 0.000 2.780 362 K HA 0.000 4.320 4.320 0.000 0.000 0.191 362 K CA 0.000 56.272 56.287 -0.024 0.000 0.838 362 K CB 0.000 32.466 32.500 -0.056 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543