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 3obk_1_A DATA FIRST_RESID 5 DATA SEQUENCE GPLDNNNYGE VWLPIQARPR RNRKNRAVRQ LVQENLVKPS SLIYPLFVHD DATA SEQUENCE EETSVPIPSM PGQSRLSMED LLKEVGEARS YGIKAFMLFP KVDDELKSVM DATA SEQUENCE AEESYNPDGL LPRAIMALKE AFPDVLLLAD VALDPYSSMG HDGVVDEQSG DATA SEQUENCE KIVNDLTVHQ LCKQAITLAR AGADMVCPSD MMDGRVSAIR ESLDMEGCTD DATA SEQUENCE TSILAYSCKY ASSFYGPFRD ALDSHMVGGT DKKTYQMDPS NSREAEREAE DATA SEQUENCE ADASEGADML MVKPGLPYLD VLAKIREKSK LPMVAYHVSG EYAMLKAAAE DATA SEQUENCE KGYISEKDTV LEVLKSFRRA GADAVATYYA KEAAKWMVED MKGTQKFTEP DATA SEQUENCE CY 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 5 G C 0.000 174.870 174.900 -0.050 0.000 0.946 5 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 6 P HA 0.041 nan 4.420 nan 0.000 0.218 6 P C 0.853 178.080 177.300 -0.123 0.000 1.149 6 P CA 0.438 63.483 63.100 -0.093 0.000 0.817 6 P CB 0.138 31.786 31.700 -0.086 0.000 0.785 7 L N 0.811 121.982 121.223 -0.087 0.000 2.455 7 L HA 0.100 4.439 4.340 -0.001 0.000 0.272 7 L C 0.945 177.777 176.870 -0.063 0.000 1.174 7 L CA 0.410 55.204 54.840 -0.077 0.000 0.869 7 L CB -0.119 41.924 42.059 -0.027 0.000 1.130 7 L HN 0.022 nan 8.230 nan 0.000 0.474 8 D N 1.821 122.180 120.400 -0.070 0.000 2.650 8 D HA 0.384 5.023 4.640 -0.001 0.000 0.255 8 D C -0.868 175.528 176.300 0.161 0.000 1.135 8 D CA -0.625 53.382 54.000 0.013 0.000 1.099 8 D CB 1.450 42.206 40.800 -0.074 0.000 1.273 8 D HN 0.476 nan 8.370 nan 0.000 0.628 9 N N 0.390 119.225 118.700 0.226 0.000 2.321 9 N HA 0.231 4.970 4.740 -0.001 0.000 0.299 9 N C -0.235 175.451 175.510 0.293 0.000 1.048 9 N CA -0.806 52.382 53.050 0.230 0.000 0.836 9 N CB 1.373 39.933 38.487 0.122 0.000 1.269 9 N HN 0.334 nan 8.380 nan 0.000 0.486 10 N N 1.216 120.014 118.700 0.164 0.000 2.262 10 N HA 0.048 4.787 4.740 -0.001 0.000 0.260 10 N C 0.348 175.758 175.510 -0.167 0.000 1.305 10 N CA -0.117 52.839 53.050 -0.158 0.000 0.913 10 N CB 0.171 38.438 38.487 -0.367 0.000 1.116 10 N HN 0.358 nan 8.380 nan 0.000 0.512 11 N N -1.619 116.863 118.700 -0.364 0.000 2.381 11 N HA -0.097 4.643 4.740 -0.001 0.000 0.182 11 N C 0.187 175.441 175.510 -0.427 0.000 1.025 11 N CA 0.890 53.680 53.050 -0.432 0.000 0.888 11 N CB -0.367 37.743 38.487 -0.628 0.000 0.965 11 N HN 0.513 nan 8.380 nan 0.000 0.438 12 Y N -0.624 119.642 120.300 -0.058 0.000 2.532 12 Y HA 0.351 4.900 4.550 -0.001 0.000 0.283 12 Y C 1.668 177.559 175.900 -0.015 0.000 1.181 12 Y CA -0.313 57.765 58.100 -0.036 0.000 1.256 12 Y CB -0.137 38.296 38.460 -0.045 0.000 1.112 12 Y HN 0.024 nan 8.280 nan 0.000 0.521 13 G N 0.134 108.983 108.800 0.081 0.000 2.168 13 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.263 13 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.263 13 G C 0.099 175.052 174.900 0.087 0.000 0.977 13 G CA 0.120 45.266 45.100 0.077 0.000 0.659 13 G HN 0.437 nan 8.290 nan 0.000 0.533 14 E N -0.280 119.981 120.200 0.101 0.000 2.313 14 E HA 0.457 4.807 4.350 -0.001 0.000 0.272 14 E C 0.651 177.328 176.600 0.129 0.000 1.038 14 E CA -0.825 55.634 56.400 0.098 0.000 0.863 14 E CB 1.881 31.636 29.700 0.090 0.000 1.060 14 E HN 0.064 nan 8.360 nan 0.000 0.402 15 V N 2.945 122.931 119.914 0.119 0.000 2.617 15 V HA -0.099 4.020 4.120 -0.001 0.000 0.304 15 V C -0.670 175.566 176.094 0.236 0.000 1.040 15 V CA 0.781 63.166 62.300 0.142 0.000 1.149 15 V CB -0.146 31.731 31.823 0.090 0.000 0.914 15 V HN 0.597 nan 8.190 nan 0.000 0.487 16 W N 7.134 128.439 121.300 0.009 0.000 2.884 16 W HA 0.544 5.204 4.660 -0.001 0.000 0.336 16 W C -1.516 175.004 176.519 0.002 0.000 1.038 16 W CA -1.515 55.834 57.345 0.007 0.000 1.247 16 W CB 1.416 30.879 29.460 0.005 0.000 1.351 16 W HN 0.427 nan 8.180 nan 0.000 0.446 17 L N 9.927 131.080 121.223 -0.116 0.000 2.260 17 L HA 0.539 4.878 4.340 -0.001 0.000 0.289 17 L C -1.859 174.620 176.870 -0.651 0.000 1.057 17 L CA -1.923 52.729 54.840 -0.315 0.000 0.811 17 L CB 1.122 43.116 42.059 -0.109 0.000 1.184 17 L HN 0.280 nan 8.230 nan 0.000 0.429 18 P HA 0.153 nan 4.420 nan 0.000 0.249 18 P C 0.203 177.320 177.300 -0.306 0.000 1.593 18 P CA 0.047 62.550 63.100 -0.995 0.000 0.896 18 P CB -0.253 30.772 31.700 -1.124 0.000 1.581 19 I N 0.159 120.631 120.570 -0.164 0.000 2.710 19 I HA -0.085 4.084 4.170 -0.001 0.000 0.286 19 I C 1.382 177.520 176.117 0.036 0.000 1.181 19 I CA 0.245 61.516 61.300 -0.049 0.000 1.430 19 I CB 0.972 38.952 38.000 -0.033 0.000 1.367 19 I HN 0.042 nan 8.210 nan 0.000 0.577 20 Q N 5.654 125.474 119.800 0.032 0.000 2.036 20 Q HA 0.120 4.459 4.340 -0.001 0.000 0.195 20 Q C 0.586 176.616 176.000 0.050 0.000 0.971 20 Q CA 0.804 56.642 55.803 0.059 0.000 0.826 20 Q CB -0.048 28.715 28.738 0.042 0.000 0.896 20 Q HN 0.809 nan 8.270 nan 0.000 0.449 21 A N 1.495 124.333 122.820 0.030 0.000 2.401 21 A HA 0.380 4.699 4.320 -0.001 0.000 0.259 21 A C -0.341 177.258 177.584 0.026 0.000 1.103 21 A CA -0.009 52.042 52.037 0.024 0.000 0.789 21 A CB 0.287 19.295 19.000 0.014 0.000 1.035 21 A HN 0.208 nan 8.150 nan 0.000 0.491 22 R N 2.771 123.287 120.500 0.027 0.000 2.797 22 R HA 0.232 4.571 4.340 -0.001 0.000 0.274 22 R C -2.432 173.879 176.300 0.019 0.000 1.652 22 R CA -1.255 54.861 56.100 0.027 0.000 1.175 22 R CB 1.533 31.857 30.300 0.041 0.000 1.283 22 R HN 0.459 nan 8.270 nan 0.000 0.513 23 P HA -0.122 nan 4.420 nan 0.000 0.219 23 P C 0.839 178.144 177.300 0.007 0.000 1.146 23 P CA 0.990 64.095 63.100 0.007 0.000 0.808 23 P CB 0.280 31.981 31.700 0.003 0.000 0.779 24 R N -0.599 119.906 120.500 0.009 0.000 2.159 24 R HA -0.075 4.265 4.340 -0.001 0.000 0.237 24 R C 2.303 178.609 176.300 0.010 0.000 1.131 24 R CA 0.954 57.059 56.100 0.009 0.000 0.982 24 R CB -0.321 29.986 30.300 0.012 0.000 0.868 24 R HN 0.250 nan 8.270 nan 0.000 0.453 25 R N 0.331 120.839 120.500 0.013 0.000 2.096 25 R HA -0.062 4.277 4.340 -0.001 0.000 0.235 25 R C 1.176 177.481 176.300 0.008 0.000 1.127 25 R CA 1.059 57.167 56.100 0.013 0.000 0.968 25 R CB -0.149 30.161 30.300 0.016 0.000 0.861 25 R HN 0.209 nan 8.270 nan 0.000 0.440 26 N N 0.537 119.241 118.700 0.007 0.000 2.449 26 N HA -0.024 4.715 4.740 -0.001 0.000 0.191 26 N C 0.671 176.182 175.510 0.002 0.000 1.161 26 N CA 0.595 53.647 53.050 0.004 0.000 0.863 26 N CB 0.290 38.778 38.487 0.003 0.000 0.980 26 N HN 0.252 nan 8.380 nan 0.000 0.458 27 R N -0.293 120.208 120.500 0.002 0.000 2.437 27 R HA 0.222 4.561 4.340 -0.001 0.000 0.257 27 R C 1.402 177.702 176.300 0.000 0.000 0.927 27 R CA -0.223 55.877 56.100 -0.000 0.000 1.078 27 R CB 0.431 30.730 30.300 -0.002 0.000 1.161 27 R HN 0.006 nan 8.270 nan 0.000 0.529 28 K N 1.491 121.892 120.400 0.003 0.000 2.148 28 K HA -0.244 4.075 4.320 -0.001 0.000 0.213 28 K C 0.230 176.831 176.600 0.001 0.000 1.050 28 K CA 2.323 58.612 56.287 0.003 0.000 0.932 28 K CB -0.134 32.368 32.500 0.004 0.000 0.717 28 K HN 0.332 nan 8.250 nan 0.000 0.462 29 N N -3.773 114.927 118.700 0.001 0.000 3.116 29 N HA 0.102 4.841 4.740 -0.001 0.000 0.244 29 N C -0.062 175.449 175.510 0.002 0.000 1.485 29 N CA -0.844 52.207 53.050 0.001 0.000 0.884 29 N CB 0.680 39.167 38.487 0.001 0.000 1.415 29 N HN -0.196 nan 8.380 nan 0.000 0.524 30 R N -0.161 120.341 120.500 0.003 0.000 2.083 30 R HA 0.001 4.340 4.340 -0.001 0.000 0.237 30 R C 1.694 177.997 176.300 0.006 0.000 1.137 30 R CA 2.283 58.386 56.100 0.006 0.000 0.951 30 R CB -0.868 29.438 30.300 0.010 0.000 0.851 30 R HN 0.684 nan 8.270 nan 0.000 0.434 31 A N -0.073 122.750 122.820 0.005 0.000 1.908 31 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 31 A C 2.272 179.858 177.584 0.003 0.000 1.181 31 A CA 1.874 53.914 52.037 0.004 0.000 0.627 31 A CB -0.563 18.440 19.000 0.004 0.000 0.818 31 A HN 0.245 nan 8.150 nan 0.000 0.445 32 V N -0.260 119.656 119.914 0.003 0.000 2.488 32 V HA -0.183 3.937 4.120 -0.001 0.000 0.246 32 V C 2.543 178.638 176.094 0.002 0.000 1.046 32 V CA 1.803 64.104 62.300 0.002 0.000 1.053 32 V CB -0.795 31.030 31.823 0.003 0.000 0.679 32 V HN 0.500 nan 8.190 nan 0.000 0.458 33 R N -0.079 120.422 120.500 0.002 0.000 2.105 33 R HA -0.208 4.132 4.340 -0.001 0.000 0.239 33 R C 2.369 178.670 176.300 0.002 0.000 1.135 33 R CA 1.654 57.755 56.100 0.001 0.000 0.967 33 R CB -0.319 29.982 30.300 0.001 0.000 0.861 33 R HN 0.602 nan 8.270 nan 0.000 0.442 34 Q N 0.347 120.150 119.800 0.004 0.000 2.119 34 Q HA -0.059 4.280 4.340 -0.001 0.000 0.201 34 Q C 2.249 178.249 176.000 -0.000 0.000 0.972 34 Q CA 0.861 56.666 55.803 0.004 0.000 0.847 34 Q CB 0.028 28.769 28.738 0.006 0.000 0.903 34 Q HN 0.368 nan 8.270 nan 0.000 0.433 35 L N 0.303 121.526 121.223 -0.000 0.000 2.083 35 L HA -0.128 4.211 4.340 -0.001 0.000 0.209 35 L C 2.122 178.990 176.870 -0.003 0.000 1.083 35 L CA 1.148 55.987 54.840 -0.001 0.000 0.752 35 L CB -0.180 41.879 42.059 0.000 0.000 0.899 35 L HN 0.243 nan 8.230 nan 0.000 0.433 36 V N -3.565 116.348 119.914 -0.003 0.000 3.483 36 V HA 0.103 4.222 4.120 -0.001 0.000 0.301 36 V C 0.911 177.002 176.094 -0.005 0.000 1.389 36 V CA -0.349 61.948 62.300 -0.004 0.000 1.101 36 V CB -0.167 31.654 31.823 -0.002 0.000 0.971 36 V HN 0.315 nan 8.190 nan 0.000 0.434 37 Q N 1.349 121.146 119.800 -0.005 0.000 2.271 37 Q HA 0.074 4.413 4.340 -0.001 0.000 0.273 37 Q C 0.757 176.752 176.000 -0.007 0.000 1.051 37 Q CA 0.403 56.204 55.803 -0.005 0.000 0.901 37 Q CB 0.858 29.596 28.738 -0.001 0.000 1.174 37 Q HN 0.715 nan 8.270 nan 0.000 0.385 38 E N 2.912 123.108 120.200 -0.007 0.000 2.318 38 E HA 0.063 4.412 4.350 -0.001 0.000 0.193 38 E C -0.270 176.325 176.600 -0.008 0.000 0.998 38 E CA 0.310 56.705 56.400 -0.008 0.000 0.859 38 E CB 0.435 30.131 29.700 -0.007 0.000 0.812 38 E HN 0.530 nan 8.360 nan 0.000 0.492 39 N N 0.444 119.141 118.700 -0.005 0.000 2.242 39 N HA 0.431 5.171 4.740 -0.001 0.000 0.292 39 N C -1.265 174.247 175.510 0.003 0.000 1.125 39 N CA -0.409 52.640 53.050 -0.001 0.000 0.783 39 N CB 2.496 40.986 38.487 0.004 0.000 1.558 39 N HN -0.107 nan 8.380 nan 0.000 0.472 40 L N 0.997 122.222 121.223 0.004 0.000 2.409 40 L HA 0.598 4.938 4.340 -0.001 0.000 0.262 40 L C -0.771 176.108 176.870 0.016 0.000 0.992 40 L CA -0.975 53.870 54.840 0.009 0.000 0.817 40 L CB 2.567 44.622 42.059 -0.006 0.000 1.350 40 L HN 0.116 nan 8.230 nan 0.000 0.411 41 V N 2.191 122.124 119.914 0.031 0.000 2.513 41 V HA 0.538 4.657 4.120 -0.001 0.000 0.299 41 V C -0.448 175.665 176.094 0.031 0.000 1.035 41 V CA -0.664 61.657 62.300 0.034 0.000 0.889 41 V CB 1.954 33.811 31.823 0.056 0.000 0.988 41 V HN 0.794 nan 8.190 nan 0.000 0.440 42 K N 3.786 124.195 120.400 0.015 0.000 2.443 42 K HA 0.657 4.976 4.320 -0.001 0.000 0.251 42 K C -2.630 173.969 176.600 -0.001 0.000 0.972 42 K CA -1.863 54.431 56.287 0.011 0.000 0.833 42 K CB 2.060 34.561 32.500 0.001 0.000 1.317 42 K HN 0.137 nan 8.250 nan 0.000 0.441 43 P HA -0.213 nan 4.420 nan 0.000 0.216 43 P C 1.100 178.368 177.300 -0.052 0.000 1.150 43 P CA 1.486 64.573 63.100 -0.021 0.000 0.837 43 P CB 0.069 31.768 31.700 -0.002 0.000 0.786 44 S N -2.135 113.540 115.700 -0.040 0.000 2.603 44 S HA 0.040 4.510 4.470 -0.001 0.000 0.229 44 S C 1.526 176.085 174.600 -0.068 0.000 0.972 44 S CA 0.583 58.749 58.200 -0.056 0.000 0.935 44 S CB -1.048 62.134 63.200 -0.030 0.000 0.769 44 S HN -0.036 nan 8.310 nan 0.000 0.536 45 S N 0.902 116.564 115.700 -0.063 0.000 2.556 45 S HA 0.400 4.870 4.470 -0.001 0.000 0.216 45 S C 0.273 174.809 174.600 -0.106 0.000 0.970 45 S CA -0.322 57.834 58.200 -0.072 0.000 0.912 45 S CB -0.156 63.016 63.200 -0.046 0.000 0.790 45 S HN 0.490 nan 8.310 nan 0.000 0.504 46 L N 1.835 122.983 121.223 -0.123 0.000 2.309 46 L HA 0.577 4.916 4.340 -0.001 0.000 0.282 46 L C -0.540 176.198 176.870 -0.219 0.000 1.036 46 L CA -0.553 54.191 54.840 -0.159 0.000 0.806 46 L CB 1.326 43.305 42.059 -0.133 0.000 1.220 46 L HN 0.054 nan 8.230 nan 0.000 0.429 47 I N 2.460 122.884 120.570 -0.243 0.000 2.377 47 I HA 0.244 4.414 4.170 -0.001 0.000 0.293 47 I C -1.029 174.952 176.117 -0.227 0.000 0.987 47 I CA -0.665 60.466 61.300 -0.280 0.000 1.185 47 I CB 1.580 39.408 38.000 -0.287 0.000 1.341 47 I HN 0.418 nan 8.210 nan 0.000 0.455 48 Y N 9.410 129.463 120.300 -0.411 0.000 2.342 48 Y HA 0.525 5.075 4.550 -0.001 0.000 0.338 48 Y C -2.669 173.124 175.900 -0.178 0.000 0.965 48 Y CA -3.474 54.459 58.100 -0.279 0.000 1.159 48 Y CB 1.252 39.578 38.460 -0.224 0.000 1.157 48 Y HN 0.300 nan 8.280 nan 0.000 0.486 49 P HA 0.475 nan 4.420 nan 0.000 0.300 49 P C -1.231 175.888 177.300 -0.302 0.000 1.326 49 P CA -0.237 62.719 63.100 -0.239 0.000 0.844 49 P CB 1.735 33.333 31.700 -0.170 0.000 0.992 50 L N 2.898 123.927 121.223 -0.324 0.000 2.333 50 L HA 0.608 4.947 4.340 -0.001 0.000 0.263 50 L C -0.564 176.073 176.870 -0.389 0.000 1.014 50 L CA -0.858 53.767 54.840 -0.359 0.000 0.820 50 L CB 1.479 43.370 42.059 -0.281 0.000 1.352 50 L HN 0.205 nan 8.230 nan 0.000 0.421 51 F N 1.045 121.015 119.950 0.033 0.000 2.482 51 F HA 0.646 5.173 4.527 -0.001 0.000 0.331 51 F C -0.074 175.697 175.800 -0.049 0.000 1.115 51 F CA -0.821 57.181 58.000 0.003 0.000 0.955 51 F CB 2.002 40.934 39.000 -0.114 0.000 1.136 51 F HN 0.007 nan 8.300 nan 0.000 0.452 52 V N 4.384 124.389 119.914 0.150 0.000 2.680 52 V HA 0.635 4.755 4.120 -0.001 0.000 0.309 52 V C -1.045 175.142 176.094 0.156 0.000 1.052 52 V CA -0.315 62.050 62.300 0.109 0.000 0.908 52 V CB 1.807 33.682 31.823 0.086 0.000 1.001 52 V HN 0.985 nan 8.190 nan 0.000 0.431 53 H N 1.823 120.911 119.070 0.030 0.000 2.894 53 H HA 0.578 5.134 4.556 -0.001 0.000 0.368 53 H C -1.198 174.133 175.328 0.004 0.000 1.181 53 H CA -1.083 54.969 56.048 0.006 0.000 1.146 53 H CB 2.215 31.969 29.762 -0.014 0.000 1.839 53 H HN 0.453 nan 8.280 nan 0.000 0.557 54 D N 1.343 121.726 120.400 -0.027 0.000 2.741 54 D HA 0.149 4.789 4.640 -0.001 0.000 0.233 54 D C -0.648 175.512 176.300 -0.235 0.000 1.160 54 D CA 0.069 54.014 54.000 -0.092 0.000 1.003 54 D CB 0.003 40.777 40.800 -0.043 0.000 1.064 54 D HN 0.410 nan 8.370 nan 0.000 0.503 55 E N -0.457 119.507 120.200 -0.393 0.000 2.416 55 E HA 0.283 4.633 4.350 -0.001 0.000 0.273 55 E C 0.814 177.304 176.600 -0.183 0.000 0.935 55 E CA -0.498 55.675 56.400 -0.378 0.000 0.784 55 E CB 0.856 30.142 29.700 -0.689 0.000 1.301 55 E HN 0.204 nan 8.360 nan 0.000 0.454 56 E N 0.423 120.561 120.200 -0.103 0.000 2.208 56 E HA -0.009 4.341 4.350 -0.001 0.000 0.193 56 E C 0.503 177.107 176.600 0.007 0.000 0.988 56 E CA 1.115 57.494 56.400 -0.035 0.000 0.828 56 E CB 0.050 29.733 29.700 -0.027 0.000 0.763 56 E HN 0.269 nan 8.360 nan 0.000 0.478 57 T N 0.195 114.763 114.554 0.023 0.000 2.893 57 T HA 0.511 4.861 4.350 -0.001 0.000 0.291 57 T C -0.349 174.466 174.700 0.192 0.000 1.028 57 T CA -0.420 61.726 62.100 0.077 0.000 0.995 57 T CB 1.857 70.752 68.868 0.046 0.000 1.051 57 T HN 0.189 nan 8.240 nan 0.000 0.470 58 S N 1.352 117.137 115.700 0.142 0.000 2.584 58 S HA 0.565 5.035 4.470 -0.001 0.000 0.273 58 S C -0.391 174.248 174.600 0.066 0.000 1.311 58 S CA -0.617 57.651 58.200 0.114 0.000 1.034 58 S CB 0.739 63.971 63.200 0.053 0.000 0.939 58 S HN 0.471 nan 8.310 nan 0.000 0.513 59 V N 4.978 124.886 119.914 -0.010 0.000 2.577 59 V HA 0.361 4.481 4.120 -0.001 0.000 0.303 59 V C -2.442 173.606 176.094 -0.076 0.000 1.042 59 V CA -2.055 60.233 62.300 -0.019 0.000 0.872 59 V CB 1.900 33.733 31.823 0.017 0.000 0.998 59 V HN 0.637 nan 8.190 nan 0.000 0.423 60 P HA 0.257 nan 4.420 nan 0.000 0.269 60 P C -0.513 176.731 177.300 -0.094 0.000 1.209 60 P CA 0.011 63.077 63.100 -0.056 0.000 0.776 60 P CB 0.530 32.216 31.700 -0.023 0.000 0.876 61 I N 5.095 125.592 120.570 -0.123 0.000 2.291 61 I HA 0.150 4.320 4.170 -0.001 0.000 0.292 61 I C -1.428 174.634 176.117 -0.092 0.000 1.064 61 I CA -1.829 59.373 61.300 -0.163 0.000 1.269 61 I CB 1.189 39.023 38.000 -0.277 0.000 1.418 61 I HN 0.282 nan 8.210 nan 0.000 0.485 62 P HA -0.141 nan 4.420 nan 0.000 0.217 62 P C 1.265 178.552 177.300 -0.021 0.000 1.150 62 P CA 1.065 64.143 63.100 -0.036 0.000 0.832 62 P CB 0.149 31.829 31.700 -0.032 0.000 0.787 63 S N -2.295 113.386 115.700 -0.032 0.000 2.650 63 S HA 0.152 4.621 4.470 -0.001 0.000 0.219 63 S C 0.853 175.467 174.600 0.023 0.000 0.960 63 S CA 0.186 58.384 58.200 -0.003 0.000 0.925 63 S CB -0.830 62.369 63.200 -0.001 0.000 0.775 63 S HN 0.058 nan 8.310 nan 0.000 0.525 64 M N 1.842 121.449 119.600 0.013 0.000 2.389 64 M HA 0.370 4.849 4.480 -0.001 0.000 0.206 64 M C -3.122 173.292 176.300 0.191 0.000 0.976 64 M CA -1.742 53.631 55.300 0.121 0.000 0.648 64 M CB 1.502 34.044 32.600 -0.097 0.000 1.474 64 M HN -0.149 nan 8.290 nan 0.000 0.398 65 P HA 0.119 nan 4.420 nan 0.000 0.265 65 P C 1.062 178.465 177.300 0.171 0.000 1.193 65 P CA 1.263 64.426 63.100 0.104 0.000 0.765 65 P CB 0.733 32.459 31.700 0.043 0.000 0.823 66 G N 1.230 110.101 108.800 0.119 0.000 2.299 66 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.237 66 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.237 66 G C -0.017 174.954 174.900 0.117 0.000 1.027 66 G CA -0.286 44.894 45.100 0.134 0.000 0.619 66 G HN 0.544 nan 8.290 nan 0.000 0.513 67 Q N 0.693 120.543 119.800 0.083 0.000 2.235 67 Q HA 0.790 5.129 4.340 -0.001 0.000 0.256 67 Q C -0.320 175.671 176.000 -0.014 0.000 0.951 67 Q CA -0.135 55.684 55.803 0.026 0.000 0.890 67 Q CB 1.836 30.528 28.738 -0.078 0.000 1.279 67 Q HN 0.275 nan 8.270 nan 0.000 0.444 68 S N 0.523 116.223 115.700 0.001 0.000 2.632 68 S HA 0.503 4.973 4.470 -0.001 0.000 0.289 68 S C -0.636 173.904 174.600 -0.100 0.000 1.115 68 S CA -0.852 57.311 58.200 -0.062 0.000 0.889 68 S CB 1.533 64.715 63.200 -0.031 0.000 1.116 68 S HN 0.358 nan 8.310 nan 0.000 0.486 69 R N 1.619 121.970 120.500 -0.248 0.000 2.288 69 R HA 0.282 4.621 4.340 -0.001 0.000 0.330 69 R C -0.811 175.227 176.300 -0.437 0.000 1.069 69 R CA -0.001 55.845 56.100 -0.424 0.000 0.941 69 R CB -0.212 29.634 30.300 -0.756 0.000 0.998 69 R HN 0.409 nan 8.270 nan 0.000 0.452 70 L N 2.332 123.449 121.223 -0.177 0.000 2.326 70 L HA 0.203 4.542 4.340 -0.001 0.000 0.278 70 L C 0.957 177.900 176.870 0.122 0.000 1.092 70 L CA -0.439 54.387 54.840 -0.023 0.000 0.810 70 L CB 1.452 43.526 42.059 0.025 0.000 1.153 70 L HN 0.653 nan 8.230 nan 0.000 0.439 71 S N 2.147 117.958 115.700 0.185 0.000 2.584 71 S HA 0.047 4.516 4.470 -0.001 0.000 0.270 71 S C 0.955 175.620 174.600 0.108 0.000 1.346 71 S CA -0.559 57.755 58.200 0.189 0.000 1.018 71 S CB 0.834 64.105 63.200 0.119 0.000 0.899 71 S HN 0.700 nan 8.310 nan 0.000 0.542 72 M N 1.025 120.673 119.600 0.079 0.000 2.082 72 M HA -0.130 4.350 4.480 -0.001 0.000 0.258 72 M C 2.129 178.450 176.300 0.036 0.000 1.069 72 M CA 2.172 57.501 55.300 0.048 0.000 1.102 72 M CB -0.922 31.694 32.600 0.028 0.000 1.336 72 M HN 0.954 nan 8.290 nan 0.000 0.404 73 E N -0.444 119.775 120.200 0.032 0.000 2.058 73 E HA -0.248 4.102 4.350 -0.001 0.000 0.194 73 E C 1.383 178.006 176.600 0.039 0.000 0.997 73 E CA 1.804 58.219 56.400 0.026 0.000 0.801 73 E CB -0.191 29.522 29.700 0.021 0.000 0.746 73 E HN 0.542 nan 8.360 nan 0.000 0.450 74 D N 0.430 120.859 120.400 0.049 0.000 2.224 74 D HA -0.119 4.520 4.640 -0.001 0.000 0.205 74 D C 1.948 178.279 176.300 0.052 0.000 0.965 74 D CA 0.256 54.288 54.000 0.053 0.000 0.852 74 D CB -0.211 40.624 40.800 0.057 0.000 0.947 74 D HN 0.162 nan 8.370 nan 0.000 0.494 75 L N 0.814 122.065 121.223 0.045 0.000 1.990 75 L HA -0.172 4.167 4.340 -0.001 0.000 0.213 75 L C 2.121 179.014 176.870 0.038 0.000 1.072 75 L CA 1.596 56.453 54.840 0.028 0.000 0.755 75 L CB -0.656 41.417 42.059 0.022 0.000 0.889 75 L HN 0.026 nan 8.230 nan 0.000 0.432 76 L N -0.471 120.791 121.223 0.065 0.000 2.042 76 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 76 L C 2.968 179.941 176.870 0.172 0.000 1.076 76 L CA 1.963 56.888 54.840 0.143 0.000 0.749 76 L CB -1.443 40.652 42.059 0.061 0.000 0.893 76 L HN 0.373 nan 8.230 nan 0.000 0.432 77 K N 0.574 121.036 120.400 0.102 0.000 2.063 77 K HA -0.245 4.074 4.320 -0.001 0.000 0.208 77 K C 1.953 178.599 176.600 0.077 0.000 1.048 77 K CA 1.958 58.301 56.287 0.093 0.000 0.928 77 K CB -0.770 31.771 32.500 0.069 0.000 0.713 77 K HN 0.374 nan 8.250 nan 0.000 0.442 78 E N 0.136 120.377 120.200 0.069 0.000 2.072 78 E HA -0.052 4.298 4.350 -0.001 0.000 0.190 78 E C 1.963 178.602 176.600 0.066 0.000 0.982 78 E CA 1.169 57.627 56.400 0.097 0.000 0.803 78 E CB -0.209 29.553 29.700 0.104 0.000 0.755 78 E HN 0.199 nan 8.360 nan 0.000 0.453 79 V N 0.480 120.338 119.914 -0.094 0.000 2.332 79 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 79 V C 2.289 178.079 176.094 -0.508 0.000 1.055 79 V CA 2.031 64.061 62.300 -0.452 0.000 1.038 79 V CB -1.148 30.252 31.823 -0.704 0.000 0.651 79 V HN 0.526 nan 8.190 nan 0.000 0.450 80 G N -0.981 107.584 108.800 -0.392 0.000 2.440 80 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.218 80 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.218 80 G C 1.555 176.350 174.900 -0.175 0.000 1.154 80 G CA 1.011 45.910 45.100 -0.335 0.000 0.767 80 G HN 0.580 nan 8.290 nan 0.000 0.552 81 E N 0.396 120.556 120.200 -0.067 0.000 2.072 81 E HA -0.008 4.341 4.350 -0.001 0.000 0.191 81 E C 2.791 179.361 176.600 -0.051 0.000 0.985 81 E CA 0.881 57.239 56.400 -0.070 0.000 0.801 81 E CB -0.208 29.526 29.700 0.056 0.000 0.750 81 E HN 0.339 nan 8.360 nan 0.000 0.452 82 A N 1.258 124.145 122.820 0.112 0.000 1.898 82 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 82 A C 2.149 179.830 177.584 0.162 0.000 1.181 82 A CA 1.365 53.531 52.037 0.216 0.000 0.620 82 A CB -0.449 18.840 19.000 0.483 0.000 0.819 82 A HN 0.167 nan 8.150 nan 0.000 0.442 83 R N 0.312 120.869 120.500 0.094 0.000 2.103 83 R HA -0.152 4.187 4.340 -0.001 0.000 0.242 83 R C 2.569 178.831 176.300 -0.063 0.000 1.142 83 R CA 1.820 57.929 56.100 0.014 0.000 0.960 83 R CB -0.438 29.742 30.300 -0.201 0.000 0.858 83 R HN 0.724 nan 8.270 nan 0.000 0.439 84 S N -0.429 115.161 115.700 -0.182 0.000 2.447 84 S HA -0.130 4.339 4.470 -0.001 0.000 0.233 84 S C 1.286 175.714 174.600 -0.286 0.000 1.006 84 S CA 0.827 58.860 58.200 -0.278 0.000 0.957 84 S CB -0.170 62.768 63.200 -0.436 0.000 0.773 84 S HN 0.329 nan 8.310 nan 0.000 0.507 85 Y N 1.530 121.819 120.300 -0.017 0.000 2.457 85 Y HA 0.460 5.009 4.550 -0.001 0.000 0.263 85 Y C 1.939 177.821 175.900 -0.031 0.000 1.164 85 Y CA -0.664 57.419 58.100 -0.028 0.000 1.274 85 Y CB -0.012 38.416 38.460 -0.054 0.000 1.097 85 Y HN 0.432 nan 8.280 nan 0.000 0.523 86 G N -0.288 108.560 108.800 0.080 0.000 2.184 86 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.206 86 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.206 86 G C -0.071 174.827 174.900 -0.003 0.000 0.995 86 G CA -0.406 44.716 45.100 0.037 0.000 0.651 86 G HN 0.062 nan 8.290 nan 0.000 0.511 87 I N 0.554 121.117 120.570 -0.013 0.000 2.496 87 I HA 0.327 4.497 4.170 -0.001 0.000 0.285 87 I C 1.170 177.211 176.117 -0.126 0.000 1.080 87 I CA 0.428 61.641 61.300 -0.144 0.000 1.404 87 I CB 1.399 39.245 38.000 -0.256 0.000 1.403 87 I HN 0.077 nan 8.210 nan 0.000 0.539 88 K N 3.772 124.057 120.400 -0.192 0.000 2.391 88 K HA 0.328 4.648 4.320 -0.001 0.000 0.197 88 K C 0.211 176.742 176.600 -0.116 0.000 1.087 88 K CA 0.191 56.448 56.287 -0.049 0.000 1.012 88 K CB 0.866 33.357 32.500 -0.015 0.000 0.925 88 K HN 0.715 nan 8.250 nan 0.000 0.547 89 A N 0.795 123.347 122.820 -0.447 0.000 2.331 89 A HA 0.729 5.048 4.320 -0.001 0.000 0.320 89 A C -1.273 175.935 177.584 -0.627 0.000 1.138 89 A CA -0.480 51.356 52.037 -0.335 0.000 0.790 89 A CB 0.380 19.254 19.000 -0.210 0.000 1.206 89 A HN 0.090 nan 8.150 nan 0.000 0.470 90 F N 1.230 121.143 119.950 -0.061 0.000 2.561 90 F HA 0.593 5.119 4.527 -0.001 0.000 0.313 90 F C -0.016 175.699 175.800 -0.141 0.000 1.126 90 F CA -0.421 57.528 58.000 -0.084 0.000 0.918 90 F CB 2.429 41.386 39.000 -0.071 0.000 1.199 90 F HN 0.548 nan 8.300 nan 0.000 0.444 91 M N 4.819 124.380 119.600 -0.064 0.000 2.364 91 M HA 0.659 5.138 4.480 -0.001 0.000 0.334 91 M C -1.785 174.316 176.300 -0.333 0.000 1.107 91 M CA -0.527 54.641 55.300 -0.220 0.000 0.988 91 M CB 1.380 33.832 32.600 -0.247 0.000 1.673 91 M HN 0.577 nan 8.290 nan 0.000 0.441 92 L N 5.040 126.009 121.223 -0.423 0.000 2.356 92 L HA 0.592 4.932 4.340 -0.001 0.000 0.277 92 L C -1.528 175.074 176.870 -0.447 0.000 0.996 92 L CA -0.554 54.083 54.840 -0.338 0.000 0.822 92 L CB 1.472 43.446 42.059 -0.141 0.000 1.256 92 L HN 0.611 nan 8.230 nan 0.000 0.413 93 F N 3.432 123.343 119.950 -0.065 0.000 2.495 93 F HA 0.572 5.098 4.527 -0.001 0.000 0.327 93 F C -2.243 173.575 175.800 0.030 0.000 1.103 93 F CA -2.284 55.724 58.000 0.013 0.000 0.949 93 F CB 2.007 41.012 39.000 0.007 0.000 1.142 93 F HN 0.222 nan 8.300 nan 0.000 0.457 94 P HA 0.216 nan 4.420 nan 0.000 0.301 94 P C -1.285 176.013 177.300 -0.003 0.000 1.338 94 P CA -0.854 62.294 63.100 0.081 0.000 0.834 94 P CB 1.838 33.560 31.700 0.037 0.000 0.967 95 K N 4.032 124.444 120.400 0.019 0.000 2.292 95 K HA 0.279 4.598 4.320 -0.001 0.000 0.290 95 K C -0.987 175.594 176.600 -0.032 0.000 1.083 95 K CA -0.295 55.964 56.287 -0.045 0.000 0.918 95 K CB -0.412 32.066 32.500 -0.037 0.000 1.089 95 K HN 0.147 nan 8.250 nan 0.000 0.473 96 V N 4.036 123.886 119.914 -0.107 0.000 2.567 96 V HA 0.141 4.260 4.120 -0.001 0.000 0.289 96 V C 0.027 176.095 176.094 -0.044 0.000 1.049 96 V CA -0.835 61.416 62.300 -0.081 0.000 0.969 96 V CB 1.278 33.001 31.823 -0.167 0.000 0.995 96 V HN 0.802 nan 8.190 nan 0.000 0.471 97 D N 2.783 123.172 120.400 -0.018 0.000 2.488 97 D HA -0.049 4.590 4.640 -0.001 0.000 0.238 97 D C 0.857 177.149 176.300 -0.013 0.000 1.138 97 D CA 0.364 54.354 54.000 -0.016 0.000 0.873 97 D CB 0.913 41.705 40.800 -0.013 0.000 1.183 97 D HN 0.721 nan 8.370 nan 0.000 0.458 98 D N 2.216 122.607 120.400 -0.015 0.000 2.203 98 D HA -0.232 4.407 4.640 -0.001 0.000 0.199 98 D C 1.902 178.202 176.300 -0.000 0.000 0.997 98 D CA 2.185 56.180 54.000 -0.009 0.000 0.863 98 D CB 0.316 41.111 40.800 -0.008 0.000 0.928 98 D HN 0.604 nan 8.370 nan 0.000 0.458 99 E N -0.095 120.104 120.200 -0.002 0.000 2.204 99 E HA -0.032 4.318 4.350 -0.001 0.000 0.194 99 E C 2.168 178.771 176.600 0.006 0.000 0.989 99 E CA 0.969 57.370 56.400 0.001 0.000 0.824 99 E CB -0.836 28.862 29.700 -0.003 0.000 0.756 99 E HN 0.466 nan 8.360 nan 0.000 0.477 100 L N -0.374 120.856 121.223 0.012 0.000 2.509 100 L HA 0.142 4.481 4.340 -0.001 0.000 0.222 100 L C 1.033 177.928 176.870 0.042 0.000 1.123 100 L CA 0.095 54.949 54.840 0.023 0.000 0.856 100 L CB 0.070 42.152 42.059 0.038 0.000 0.985 100 L HN 0.087 nan 8.230 nan 0.000 0.456 101 K N 0.819 121.243 120.400 0.040 0.000 2.219 101 K HA 0.322 4.642 4.320 -0.001 0.000 0.258 101 K C 0.284 176.908 176.600 0.040 0.000 1.008 101 K CA 0.067 56.387 56.287 0.055 0.000 0.928 101 K CB 1.129 33.651 32.500 0.036 0.000 0.983 101 K HN 0.120 nan 8.250 nan 0.000 0.484 102 S N -1.367 114.361 115.700 0.047 0.000 2.636 102 S HA 0.135 4.605 4.470 -0.001 0.000 0.266 102 S C 0.551 175.177 174.600 0.044 0.000 1.147 102 S CA -0.980 57.240 58.200 0.033 0.000 0.815 102 S CB 0.666 63.874 63.200 0.014 0.000 1.119 102 S HN 0.133 nan 8.310 nan 0.000 0.470 103 V N 1.092 121.029 119.914 0.038 0.000 2.358 103 V HA -0.099 4.020 4.120 -0.001 0.000 0.246 103 V C 2.233 178.351 176.094 0.040 0.000 1.047 103 V CA 1.734 64.060 62.300 0.043 0.000 1.035 103 V CB -0.801 31.043 31.823 0.034 0.000 0.658 103 V HN 0.803 nan 8.190 nan 0.000 0.452 104 M N -0.833 118.785 119.600 0.031 0.000 2.562 104 M HA 0.245 4.724 4.480 -0.001 0.000 0.257 104 M C 1.503 177.818 176.300 0.025 0.000 1.099 104 M CA 0.952 56.272 55.300 0.033 0.000 1.099 104 M CB -1.218 31.404 32.600 0.037 0.000 1.427 104 M HN 0.490 nan 8.290 nan 0.000 0.489 105 A N 1.649 124.477 122.820 0.012 0.000 2.822 105 A HA -0.194 4.126 4.320 -0.001 0.000 0.287 105 A C 1.331 178.811 177.584 -0.173 0.000 1.479 105 A CA 1.134 53.171 52.037 0.001 0.000 0.779 105 A CB -1.990 17.053 19.000 0.072 0.000 1.022 105 A HN 0.683 nan 8.150 nan 0.000 0.532 106 E N 0.208 120.260 120.200 -0.247 0.000 2.333 106 E HA -0.220 4.129 4.350 -0.001 0.000 0.198 106 E C 1.265 177.353 176.600 -0.853 0.000 1.007 106 E CA 1.417 57.417 56.400 -0.666 0.000 0.845 106 E CB -0.212 29.249 29.700 -0.398 0.000 0.766 106 E HN 0.796 nan 8.360 nan 0.000 0.507 107 E N 1.918 121.848 120.200 -0.451 0.000 2.333 107 E HA -0.148 4.201 4.350 -0.001 0.000 0.198 107 E C 1.925 178.129 176.600 -0.661 0.000 1.007 107 E CA 1.384 57.566 56.400 -0.362 0.000 0.845 107 E CB -0.364 29.320 29.700 -0.026 0.000 0.766 107 E HN 0.371 nan 8.360 nan 0.000 0.507 108 S N -0.463 114.617 115.700 -1.033 0.000 2.400 108 S HA -0.220 4.249 4.470 -0.001 0.000 0.232 108 S C 1.541 175.856 174.600 -0.475 0.000 1.025 108 S CA 1.220 58.707 58.200 -1.188 0.000 0.993 108 S CB -0.763 61.972 63.200 -0.775 0.000 0.808 108 S HN 0.548 nan 8.310 nan 0.000 0.478 109 Y N 0.706 120.833 120.300 -0.288 0.000 2.681 109 Y HA 0.563 5.113 4.550 -0.001 0.000 0.267 109 Y C 0.025 175.853 175.900 -0.119 0.000 1.166 109 Y CA -1.731 56.267 58.100 -0.170 0.000 1.209 109 Y CB -0.952 37.422 38.460 -0.144 0.000 1.161 109 Y HN 0.096 nan 8.280 nan 0.000 0.534 110 N N 3.950 122.542 118.700 -0.180 0.000 2.401 110 N HA 0.150 4.890 4.740 -0.001 0.000 0.255 110 N C -1.926 173.570 175.510 -0.024 0.000 1.110 110 N CA -2.580 50.415 53.050 -0.092 0.000 0.949 110 N CB 1.235 39.647 38.487 -0.126 0.000 1.110 110 N HN 0.083 nan 8.380 nan 0.000 0.490 111 P HA 0.035 nan 4.420 nan 0.000 0.234 111 P C -0.375 176.930 177.300 0.008 0.000 1.167 111 P CA 0.864 63.972 63.100 0.013 0.000 0.763 111 P CB 0.423 32.134 31.700 0.019 0.000 0.835 112 D N -0.734 119.667 120.400 0.003 0.000 2.402 112 D HA 0.149 4.789 4.640 -0.001 0.000 0.216 112 D C 1.245 177.550 176.300 0.009 0.000 1.128 112 D CA 0.086 54.089 54.000 0.004 0.000 0.833 112 D CB 0.310 41.111 40.800 0.000 0.000 0.971 112 D HN 0.079 nan 8.370 nan 0.000 0.503 113 G N 0.674 109.482 108.800 0.013 0.000 2.616 113 G HA2 0.205 4.164 3.960 -0.001 0.000 0.268 113 G HA3 0.205 4.164 3.960 -0.001 0.000 0.268 113 G C 1.040 175.972 174.900 0.054 0.000 1.213 113 G CA -0.532 44.590 45.100 0.036 0.000 0.926 113 G HN 0.088 nan 8.290 nan 0.000 0.523 114 L N 0.332 121.601 121.223 0.076 0.000 1.989 114 L HA -0.074 4.265 4.340 -0.001 0.000 0.211 114 L C 2.530 179.443 176.870 0.072 0.000 1.071 114 L CA 1.758 56.638 54.840 0.068 0.000 0.749 114 L CB -0.690 41.412 42.059 0.072 0.000 0.890 114 L HN 0.461 nan 8.230 nan 0.000 0.431 115 L N -0.039 121.248 121.223 0.105 0.000 1.994 115 L HA -0.077 4.262 4.340 -0.001 0.000 0.208 115 L C -0.428 176.476 176.870 0.056 0.000 1.071 115 L CA 2.071 56.965 54.840 0.090 0.000 0.745 115 L CB -1.874 40.267 42.059 0.135 0.000 0.892 115 L HN 0.179 nan 8.230 nan 0.000 0.431 116 P HA -0.164 nan 4.420 nan 0.000 0.216 116 P C 1.480 178.792 177.300 0.021 0.000 1.150 116 P CA 1.595 64.713 63.100 0.030 0.000 0.837 116 P CB -0.084 31.631 31.700 0.025 0.000 0.786 117 R N -0.671 119.843 120.500 0.023 0.000 2.092 117 R HA -0.001 4.338 4.340 -0.001 0.000 0.231 117 R C 2.266 178.572 176.300 0.011 0.000 1.119 117 R CA 1.346 57.454 56.100 0.013 0.000 0.970 117 R CB -0.905 29.403 30.300 0.013 0.000 0.864 117 R HN 0.146 nan 8.270 nan 0.000 0.440 118 A N 1.295 124.127 122.820 0.019 0.000 1.902 118 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 118 A C 2.120 179.708 177.584 0.006 0.000 1.181 118 A CA 1.157 53.203 52.037 0.015 0.000 0.623 118 A CB -0.424 18.590 19.000 0.022 0.000 0.818 118 A HN 0.163 nan 8.150 nan 0.000 0.443 119 I N -0.932 119.644 120.570 0.009 0.000 2.179 119 I HA -0.303 3.867 4.170 -0.001 0.000 0.242 119 I C 2.749 178.868 176.117 0.003 0.000 1.088 119 I CA 1.640 62.944 61.300 0.007 0.000 1.357 119 I CB -0.326 37.680 38.000 0.010 0.000 1.051 119 I HN 0.342 nan 8.210 nan 0.000 0.409 120 M N 0.185 119.785 119.600 0.000 0.000 2.117 120 M HA -0.190 4.289 4.480 -0.001 0.000 0.262 120 M C 2.509 178.796 176.300 -0.021 0.000 1.065 120 M CA 1.982 57.277 55.300 -0.008 0.000 1.114 120 M CB -0.439 32.157 32.600 -0.007 0.000 1.361 120 M HN 0.316 nan 8.290 nan 0.000 0.408 121 A N 0.251 123.058 122.820 -0.022 0.000 1.930 121 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 121 A C 2.083 179.632 177.584 -0.060 0.000 1.175 121 A CA 1.331 53.343 52.037 -0.041 0.000 0.627 121 A CB -0.801 18.182 19.000 -0.030 0.000 0.815 121 A HN 0.441 nan 8.150 nan 0.000 0.443 122 L N -0.781 120.430 121.223 -0.021 0.000 2.072 122 L HA -0.137 4.202 4.340 -0.001 0.000 0.205 122 L C 2.526 179.409 176.870 0.020 0.000 1.079 122 L CA 1.117 55.970 54.840 0.021 0.000 0.752 122 L CB -0.336 41.749 42.059 0.045 0.000 0.906 122 L HN 0.225 nan 8.230 nan 0.000 0.436 123 K N 0.279 120.685 120.400 0.009 0.000 2.103 123 K HA -0.212 4.108 4.320 -0.001 0.000 0.207 123 K C 2.238 178.815 176.600 -0.039 0.000 1.048 123 K CA 1.857 58.148 56.287 0.006 0.000 0.930 123 K CB -0.370 32.134 32.500 0.007 0.000 0.716 123 K HN 0.463 nan 8.250 nan 0.000 0.444 124 E N 0.823 120.979 120.200 -0.074 0.000 2.106 124 E HA -0.028 4.322 4.350 -0.001 0.000 0.192 124 E C 1.963 178.453 176.600 -0.183 0.000 0.984 124 E CA 1.328 57.668 56.400 -0.100 0.000 0.806 124 E CB -0.479 29.168 29.700 -0.089 0.000 0.750 124 E HN 0.397 nan 8.360 nan 0.000 0.458 125 A N -0.945 121.686 122.820 -0.314 0.000 2.021 125 A HA 0.448 4.767 4.320 -0.001 0.000 0.216 125 A C 0.374 177.411 177.584 -0.913 0.000 1.163 125 A CA 0.646 52.289 52.037 -0.657 0.000 0.676 125 A CB 0.154 18.623 19.000 -0.884 0.000 0.818 125 A HN 0.432 nan 8.150 nan 0.000 0.453 126 F N -1.661 118.259 119.950 -0.051 0.000 2.931 126 F HA 0.374 4.900 4.527 -0.001 0.000 0.375 126 F C -2.376 173.407 175.800 -0.029 0.000 1.243 126 F CA -2.124 55.849 58.000 -0.045 0.000 1.206 126 F CB 1.278 40.236 39.000 -0.070 0.000 1.643 126 F HN -0.066 nan 8.300 nan 0.000 0.593 127 P HA -0.146 nan 4.420 nan 0.000 0.221 127 P C 0.895 178.235 177.300 0.066 0.000 1.145 127 P CA 1.379 64.510 63.100 0.052 0.000 0.795 127 P CB 0.188 31.902 31.700 0.023 0.000 0.775 128 D N -1.748 118.704 120.400 0.088 0.000 2.363 128 D HA 0.007 4.647 4.640 -0.001 0.000 0.214 128 D C 0.473 176.826 176.300 0.089 0.000 1.093 128 D CA -0.349 53.695 54.000 0.074 0.000 0.837 128 D CB -0.830 40.007 40.800 0.062 0.000 0.948 128 D HN -0.040 nan 8.370 nan 0.000 0.507 129 V N 0.884 120.868 119.914 0.116 0.000 2.763 129 V HA 0.061 4.180 4.120 -0.001 0.000 0.306 129 V C -0.132 176.036 176.094 0.123 0.000 1.059 129 V CA -0.517 61.857 62.300 0.125 0.000 1.138 129 V CB 0.878 32.757 31.823 0.093 0.000 0.940 129 V HN 0.181 nan 8.190 nan 0.000 0.489 130 L N 7.578 128.899 121.223 0.164 0.000 2.261 130 L HA 0.472 4.812 4.340 -0.001 0.000 0.289 130 L C -0.429 176.528 176.870 0.146 0.000 1.059 130 L CA 0.467 55.376 54.840 0.116 0.000 0.816 130 L CB 0.545 42.643 42.059 0.064 0.000 1.191 130 L HN 0.551 nan 8.230 nan 0.000 0.431 131 L N 6.068 127.343 121.223 0.086 0.000 2.322 131 L HA 0.498 4.837 4.340 -0.001 0.000 0.281 131 L C -1.114 175.767 176.870 0.017 0.000 1.014 131 L CA -0.870 54.009 54.840 0.065 0.000 0.815 131 L CB 1.611 43.696 42.059 0.043 0.000 1.247 131 L HN 0.367 nan 8.230 nan 0.000 0.421 132 L N 3.409 124.624 121.223 -0.013 0.000 2.343 132 L HA 0.665 5.004 4.340 -0.001 0.000 0.278 132 L C 0.108 176.927 176.870 -0.086 0.000 0.996 132 L CA -0.270 54.545 54.840 -0.042 0.000 0.831 132 L CB 1.619 43.642 42.059 -0.060 0.000 1.232 132 L HN 0.641 nan 8.230 nan 0.000 0.413 133 A N 2.160 124.947 122.820 -0.056 0.000 2.317 133 A HA 0.497 4.817 4.320 -0.001 0.000 0.327 133 A C -0.286 177.275 177.584 -0.038 0.000 1.178 133 A CA -0.595 51.397 52.037 -0.074 0.000 0.817 133 A CB 0.603 19.591 19.000 -0.019 0.000 1.189 133 A HN 0.689 nan 8.150 nan 0.000 0.489 134 D N 1.395 121.752 120.400 -0.072 0.000 2.382 134 D HA 0.315 4.955 4.640 -0.001 0.000 0.240 134 D C -0.853 175.507 176.300 0.100 0.000 1.146 134 D CA 0.440 54.474 54.000 0.057 0.000 0.897 134 D CB 1.065 41.958 40.800 0.154 0.000 1.197 134 D HN 0.163 nan 8.370 nan 0.000 0.432 135 V N 1.797 121.770 119.914 0.098 0.000 2.444 135 V HA 0.750 4.869 4.120 -0.001 0.000 0.294 135 V C -0.105 176.029 176.094 0.067 0.000 1.022 135 V CA -0.334 62.017 62.300 0.086 0.000 0.850 135 V CB 0.763 32.625 31.823 0.066 0.000 0.992 135 V HN 0.853 nan 8.190 nan 0.000 0.426 136 A N 4.136 127.012 122.820 0.093 0.000 2.611 136 A HA 0.443 4.762 4.320 -0.001 0.000 0.302 136 A C -0.533 177.147 177.584 0.161 0.000 0.947 136 A CA -0.608 51.476 52.037 0.079 0.000 0.697 136 A CB 0.295 19.318 19.000 0.038 0.000 1.247 136 A HN 0.642 nan 8.150 nan 0.000 0.403 137 L N 1.127 122.428 121.223 0.129 0.000 2.567 137 L HA 0.093 4.432 4.340 -0.001 0.000 0.225 137 L C 1.782 178.784 176.870 0.220 0.000 1.119 137 L CA 0.756 55.713 54.840 0.195 0.000 0.871 137 L CB -0.306 41.819 42.059 0.109 0.000 1.036 137 L HN 0.931 nan 8.230 nan 0.000 0.459 138 D N 0.464 120.953 120.400 0.149 0.000 2.178 138 D HA -0.132 4.507 4.640 -0.001 0.000 0.202 138 D C -0.867 175.459 176.300 0.043 0.000 0.974 138 D CA 0.732 54.789 54.000 0.095 0.000 0.841 138 D CB -1.487 39.350 40.800 0.061 0.000 0.953 138 D HN 0.247 nan 8.370 nan 0.000 0.478 139 P HA -0.057 nan 4.420 nan 0.000 0.226 139 P C 0.491 177.545 177.300 -0.411 0.000 1.153 139 P CA 0.921 63.871 63.100 -0.250 0.000 0.777 139 P CB -0.274 31.190 31.700 -0.392 0.000 0.794 140 Y N -2.220 118.095 120.300 0.025 0.000 2.481 140 Y HA 0.274 4.823 4.550 -0.001 0.000 0.247 140 Y C 1.118 177.021 175.900 0.004 0.000 1.151 140 Y CA -0.306 57.796 58.100 0.003 0.000 1.238 140 Y CB 0.161 38.612 38.460 -0.015 0.000 1.179 140 Y HN -0.187 nan 8.280 nan 0.000 0.524 141 S N 0.480 116.262 115.700 0.136 0.000 2.499 141 S HA 0.167 4.636 4.470 -0.001 0.000 0.279 141 S C 1.186 175.830 174.600 0.073 0.000 1.219 141 S CA -0.182 58.083 58.200 0.108 0.000 1.062 141 S CB 0.799 64.070 63.200 0.119 0.000 0.978 141 S HN 0.343 nan 8.310 nan 0.000 0.489 142 S N 5.065 120.806 115.700 0.069 0.000 2.555 142 S HA 0.040 4.509 4.470 -0.001 0.000 0.230 142 S C 1.282 175.923 174.600 0.068 0.000 0.978 142 S CA 0.216 58.449 58.200 0.054 0.000 0.934 142 S CB -0.227 63.000 63.200 0.045 0.000 0.766 142 S HN 0.759 nan 8.310 nan 0.000 0.533 143 M N 0.458 120.119 119.600 0.102 0.000 2.382 143 M HA 0.296 4.775 4.480 -0.001 0.000 0.247 143 M C 1.508 177.884 176.300 0.126 0.000 1.104 143 M CA 0.699 56.094 55.300 0.159 0.000 1.030 143 M CB -0.760 31.985 32.600 0.243 0.000 1.424 143 M HN 0.540 nan 8.290 nan 0.000 0.486 144 G N 1.907 110.738 108.800 0.051 0.000 2.225 144 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.267 144 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.267 144 G C -0.105 174.690 174.900 -0.175 0.000 1.024 144 G CA 0.315 45.385 45.100 -0.051 0.000 0.784 144 G HN 0.558 nan 8.290 nan 0.000 0.507 145 H N -0.806 118.321 119.070 0.095 0.000 2.573 145 H HA 0.317 4.872 4.556 -0.001 0.000 0.351 145 H C 0.475 175.841 175.328 0.064 0.000 1.163 145 H CA -0.461 55.666 56.048 0.131 0.000 1.205 145 H CB 1.713 31.551 29.762 0.126 0.000 1.605 145 H HN 0.087 nan 8.280 nan 0.000 0.525 146 D N 1.127 121.619 120.400 0.153 0.000 2.348 146 D HA 0.068 4.708 4.640 -0.001 0.000 0.216 146 D C 1.158 177.409 176.300 -0.081 0.000 0.970 146 D CA 0.597 54.601 54.000 0.006 0.000 0.889 146 D CB 0.446 41.227 40.800 -0.032 0.000 0.912 146 D HN 0.596 nan 8.370 nan 0.000 0.524 147 G N -0.963 107.764 108.800 -0.121 0.000 2.818 147 G HA2 0.484 4.443 3.960 -0.001 0.000 0.286 147 G HA3 0.484 4.443 3.960 -0.001 0.000 0.286 147 G C -0.918 173.963 174.900 -0.030 0.000 1.364 147 G CA -0.617 44.420 45.100 -0.105 0.000 0.938 147 G HN -0.072 nan 8.290 nan 0.000 0.490 148 V N 0.260 120.158 119.914 -0.027 0.000 2.572 148 V HA 0.251 4.370 4.120 -0.001 0.000 0.291 148 V C 0.238 176.315 176.094 -0.028 0.000 1.039 148 V CA -0.289 62.009 62.300 -0.004 0.000 1.055 148 V CB 1.149 32.976 31.823 0.007 0.000 0.969 148 V HN 0.406 nan 8.190 nan 0.000 0.482 149 V N 4.202 124.106 119.914 -0.017 0.000 2.407 149 V HA 0.221 4.341 4.120 -0.001 0.000 0.278 149 V C 0.093 176.174 176.094 -0.021 0.000 1.037 149 V CA -0.608 61.665 62.300 -0.044 0.000 0.900 149 V CB 1.585 33.380 31.823 -0.046 0.000 0.983 149 V HN 0.981 nan 8.190 nan 0.000 0.459 150 D N 4.304 124.688 120.400 -0.026 0.000 2.390 150 D HA 0.371 5.010 4.640 -0.001 0.000 0.249 150 D C 1.227 177.523 176.300 -0.006 0.000 1.144 150 D CA 0.736 54.730 54.000 -0.011 0.000 0.880 150 D CB 1.700 42.493 40.800 -0.011 0.000 1.182 150 D HN 0.697 nan 8.370 nan 0.000 0.451 151 E N 2.538 122.739 120.200 0.002 0.000 2.038 151 E HA -0.257 4.092 4.350 -0.001 0.000 0.195 151 E C 2.061 178.664 176.600 0.005 0.000 1.000 151 E CA 2.579 58.983 56.400 0.006 0.000 0.803 151 E CB -1.554 28.151 29.700 0.008 0.000 0.750 151 E HN 0.713 nan 8.360 nan 0.000 0.448 152 Q N 0.065 119.867 119.800 0.003 0.000 2.096 152 Q HA 0.005 4.344 4.340 -0.001 0.000 0.197 152 Q C 2.522 178.523 176.000 0.002 0.000 0.964 152 Q CA 2.475 58.281 55.803 0.004 0.000 0.838 152 Q CB -0.531 28.209 28.738 0.004 0.000 0.906 152 Q HN 0.980 nan 8.270 nan 0.000 0.444 153 S N -2.826 112.873 115.700 -0.001 0.000 2.492 153 S HA 0.407 4.876 4.470 -0.001 0.000 0.218 153 S C 1.972 176.569 174.600 -0.006 0.000 1.016 153 S CA 1.164 59.363 58.200 -0.002 0.000 0.916 153 S CB 0.324 63.522 63.200 -0.003 0.000 0.791 153 S HN 1.802 nan 8.310 nan 0.000 0.513 154 G N 1.440 110.232 108.800 -0.013 0.000 2.168 154 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.263 154 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.263 154 G C 0.003 174.873 174.900 -0.051 0.000 0.977 154 G CA 0.528 45.611 45.100 -0.028 0.000 0.659 154 G HN 0.603 nan 8.290 nan 0.000 0.533 155 K N -0.337 120.042 120.400 -0.035 0.000 2.326 155 K HA 0.436 4.755 4.320 -0.001 0.000 0.275 155 K C 0.357 176.920 176.600 -0.062 0.000 1.018 155 K CA -0.572 55.694 56.287 -0.034 0.000 0.962 155 K CB 0.616 33.108 32.500 -0.013 0.000 0.953 155 K HN 0.113 nan 8.250 nan 0.000 0.475 156 I N 3.846 124.375 120.570 -0.069 0.000 2.329 156 I HA -0.034 4.135 4.170 -0.001 0.000 0.295 156 I C -0.141 175.930 176.117 -0.077 0.000 1.109 156 I CA -0.147 61.090 61.300 -0.105 0.000 1.297 156 I CB 0.297 38.201 38.000 -0.159 0.000 1.433 156 I HN 0.228 nan 8.210 nan 0.000 0.509 157 V N 2.959 122.837 119.914 -0.060 0.000 2.508 157 V HA 0.301 4.421 4.120 -0.001 0.000 0.281 157 V C 1.069 177.138 176.094 -0.042 0.000 1.041 157 V CA -0.323 61.955 62.300 -0.037 0.000 1.016 157 V CB 0.861 32.672 31.823 -0.020 0.000 0.984 157 V HN 0.749 nan 8.190 nan 0.000 0.478 158 N N 3.651 122.332 118.700 -0.033 0.000 2.062 158 N HA -0.132 4.607 4.740 -0.001 0.000 0.191 158 N C 1.264 176.761 175.510 -0.021 0.000 1.042 158 N CA 2.138 55.167 53.050 -0.034 0.000 0.845 158 N CB -0.005 38.470 38.487 -0.019 0.000 1.024 158 N HN 0.882 nan 8.380 nan 0.000 0.424 159 D N -0.235 120.158 120.400 -0.012 0.000 2.149 159 D HA -0.088 4.551 4.640 -0.001 0.000 0.201 159 D C 1.817 178.125 176.300 0.014 0.000 0.972 159 D CA 0.367 54.364 54.000 -0.006 0.000 0.835 159 D CB -0.331 40.460 40.800 -0.015 0.000 0.966 159 D HN 0.232 nan 8.370 nan 0.000 0.476 160 L N 0.682 121.917 121.223 0.019 0.000 2.093 160 L HA -0.061 4.278 4.340 -0.001 0.000 0.208 160 L C 2.006 178.912 176.870 0.059 0.000 1.085 160 L CA 1.591 56.463 54.840 0.053 0.000 0.755 160 L CB -0.800 41.281 42.059 0.037 0.000 0.904 160 L HN -0.091 nan 8.230 nan 0.000 0.435 161 T N -1.136 113.429 114.554 0.018 0.000 2.746 161 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 161 T C 1.979 176.689 174.700 0.017 0.000 1.039 161 T CA 1.583 63.684 62.100 0.002 0.000 1.142 161 T CB -0.308 68.532 68.868 -0.048 0.000 0.866 161 T HN 0.194 nan 8.240 nan 0.000 0.444 162 V N 1.136 121.063 119.914 0.022 0.000 2.332 162 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 162 V C 2.349 178.490 176.094 0.078 0.000 1.055 162 V CA 1.919 64.239 62.300 0.032 0.000 1.038 162 V CB -0.718 31.117 31.823 0.019 0.000 0.651 162 V HN 0.524 nan 8.190 nan 0.000 0.450 163 H N 0.472 119.520 119.070 -0.036 0.000 2.319 163 H HA -0.158 4.397 4.556 -0.001 0.000 0.299 163 H C 2.377 177.661 175.328 -0.073 0.000 1.092 163 H CA 1.960 57.975 56.048 -0.055 0.000 1.302 163 H CB -0.157 29.574 29.762 -0.053 0.000 1.373 163 H HN 0.348 nan 8.280 nan 0.000 0.497 164 Q N 0.187 119.958 119.800 -0.049 0.000 2.084 164 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 164 Q C 2.831 178.813 176.000 -0.030 0.000 0.978 164 Q CA 1.271 57.030 55.803 -0.074 0.000 0.844 164 Q CB -0.501 28.261 28.738 0.039 0.000 0.898 164 Q HN 0.509 nan 8.270 nan 0.000 0.426 165 L N -0.427 120.796 121.223 0.001 0.000 2.141 165 L HA -0.176 4.164 4.340 -0.001 0.000 0.209 165 L C 2.614 179.484 176.870 -0.001 0.000 1.094 165 L CA 0.622 55.468 54.840 0.011 0.000 0.763 165 L CB -0.519 41.550 42.059 0.016 0.000 0.908 165 L HN 0.219 nan 8.230 nan 0.000 0.437 166 C N 0.114 119.409 119.300 -0.008 0.000 2.425 166 C HA -0.145 4.314 4.460 -0.001 0.000 0.277 166 C C 2.816 177.768 174.990 -0.064 0.000 1.280 166 C CA 0.760 59.771 59.018 -0.012 0.000 1.744 166 C CB -0.646 27.114 27.740 0.032 0.000 1.989 166 C HN 0.447 nan 8.230 nan 0.000 0.491 167 K N 0.330 120.635 120.400 -0.159 0.000 2.025 167 K HA -0.199 4.120 4.320 -0.001 0.000 0.207 167 K C 2.242 178.798 176.600 -0.073 0.000 1.049 167 K CA 1.210 57.349 56.287 -0.248 0.000 0.933 167 K CB -0.315 31.762 32.500 -0.705 0.000 0.714 167 K HN 0.541 nan 8.250 nan 0.000 0.438 168 Q N 0.690 120.495 119.800 0.007 0.000 2.061 168 Q HA -0.203 4.136 4.340 -0.001 0.000 0.204 168 Q C 2.062 178.075 176.000 0.022 0.000 0.984 168 Q CA 1.809 57.638 55.803 0.044 0.000 0.846 168 Q CB -0.156 28.600 28.738 0.030 0.000 0.902 168 Q HN 0.350 nan 8.270 nan 0.000 0.421 169 A N 0.473 123.301 122.820 0.013 0.000 1.933 169 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 169 A C 1.972 179.561 177.584 0.008 0.000 1.175 169 A CA 1.307 53.354 52.037 0.016 0.000 0.628 169 A CB -0.602 18.409 19.000 0.017 0.000 0.814 169 A HN 0.492 nan 8.150 nan 0.000 0.444 170 I N -0.599 119.969 120.570 -0.004 0.000 2.202 170 I HA -0.214 3.956 4.170 -0.001 0.000 0.242 170 I C 2.609 178.727 176.117 0.002 0.000 1.091 170 I CA 1.732 63.027 61.300 -0.007 0.000 1.368 170 I CB -0.570 37.415 38.000 -0.024 0.000 1.058 170 I HN 0.256 nan 8.210 nan 0.000 0.410 171 T N 1.400 115.960 114.554 0.010 0.000 2.699 171 T HA -0.187 4.162 4.350 -0.001 0.000 0.268 171 T C 1.900 176.611 174.700 0.018 0.000 1.036 171 T CA 1.426 63.539 62.100 0.021 0.000 1.147 171 T CB -0.350 68.544 68.868 0.043 0.000 0.862 171 T HN 0.245 nan 8.240 nan 0.000 0.446 172 L N 0.485 121.720 121.223 0.020 0.000 2.072 172 L HA 0.002 4.341 4.340 -0.001 0.000 0.205 172 L C 3.111 179.990 176.870 0.015 0.000 1.079 172 L CA 1.040 55.893 54.840 0.020 0.000 0.752 172 L CB -0.763 41.311 42.059 0.025 0.000 0.906 172 L HN 0.240 nan 8.230 nan 0.000 0.436 173 A N 0.386 123.213 122.820 0.013 0.000 1.865 173 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 173 A C 2.389 179.978 177.584 0.009 0.000 1.191 173 A CA 1.787 53.831 52.037 0.010 0.000 0.623 173 A CB -0.578 18.427 19.000 0.008 0.000 0.826 173 A HN 0.299 nan 8.150 nan 0.000 0.444 174 R N -0.786 119.718 120.500 0.008 0.000 2.120 174 R HA -0.071 4.268 4.340 -0.001 0.000 0.234 174 R C 2.319 178.624 176.300 0.007 0.000 1.123 174 R CA 1.074 57.178 56.100 0.006 0.000 0.975 174 R CB -0.393 29.910 30.300 0.005 0.000 0.866 174 R HN 0.532 nan 8.270 nan 0.000 0.446 175 A N -0.512 122.314 122.820 0.009 0.000 2.067 175 A HA 0.050 4.370 4.320 -0.001 0.000 0.219 175 A C 1.542 179.131 177.584 0.008 0.000 1.158 175 A CA 1.494 53.536 52.037 0.009 0.000 0.661 175 A CB -0.057 18.951 19.000 0.013 0.000 0.801 175 A HN 0.500 nan 8.150 nan 0.000 0.452 176 G N -2.905 105.900 108.800 0.009 0.000 2.273 176 G HA2 0.245 4.204 3.960 -0.001 0.000 0.162 176 G HA3 0.245 4.204 3.960 -0.001 0.000 0.162 176 G C 0.373 175.282 174.900 0.014 0.000 1.006 176 G CA 0.020 45.126 45.100 0.011 0.000 0.704 176 G HN 1.448 nan 8.290 nan 0.000 0.487 177 A N 0.710 123.537 122.820 0.013 0.000 2.567 177 A HA 0.440 4.759 4.320 -0.001 0.000 0.240 177 A C 1.222 178.814 177.584 0.013 0.000 1.053 177 A CA 1.176 53.220 52.037 0.013 0.000 0.755 177 A CB 0.202 19.208 19.000 0.010 0.000 0.978 177 A HN 0.279 nan 8.150 nan 0.000 0.507 178 D N 1.633 122.042 120.400 0.015 0.000 2.183 178 D HA 0.030 4.669 4.640 -0.001 0.000 0.205 178 D C 0.340 176.645 176.300 0.009 0.000 0.962 178 D CA 1.255 55.264 54.000 0.014 0.000 0.849 178 D CB 0.109 40.920 40.800 0.019 0.000 0.978 178 D HN 0.633 nan 8.370 nan 0.000 0.488 179 M N 1.197 120.800 119.600 0.006 0.000 2.395 179 M HA 0.278 4.757 4.480 -0.001 0.000 0.307 179 M C -0.567 175.739 176.300 0.011 0.000 1.091 179 M CA -0.929 54.374 55.300 0.005 0.000 0.919 179 M CB 3.256 35.853 32.600 -0.006 0.000 1.662 179 M HN -0.300 nan 8.290 nan 0.000 0.440 180 V N -0.374 119.553 119.914 0.022 0.000 2.532 180 V HA 0.598 4.717 4.120 -0.001 0.000 0.295 180 V C -0.619 175.513 176.094 0.064 0.000 1.041 180 V CA -0.507 61.815 62.300 0.037 0.000 0.926 180 V CB 1.375 33.220 31.823 0.037 0.000 0.992 180 V HN 1.017 nan 8.190 nan 0.000 0.457 181 C N 5.902 125.264 119.300 0.105 0.000 2.492 181 C HA 0.516 4.975 4.460 -0.001 0.000 0.284 181 C C -2.627 172.528 174.990 0.276 0.000 1.082 181 C CA -1.111 58.036 59.018 0.215 0.000 1.555 181 C CB 0.121 28.027 27.740 0.276 0.000 1.798 181 C HN 0.770 nan 8.230 nan 0.000 0.413 182 P HA 0.148 nan 4.420 nan 0.000 0.275 182 P C 0.597 177.953 177.300 0.094 0.000 1.276 182 P CA 0.584 63.762 63.100 0.130 0.000 0.782 182 P CB 0.744 32.502 31.700 0.096 0.000 0.851 183 S N 0.905 116.492 115.700 -0.189 0.000 2.575 183 S HA 0.028 4.498 4.470 -0.001 0.000 0.237 183 S C 0.935 175.371 174.600 -0.274 0.000 0.975 183 S CA -0.347 57.483 58.200 -0.618 0.000 0.960 183 S CB -0.489 62.101 63.200 -1.017 0.000 0.822 183 S HN 0.392 nan 8.310 nan 0.000 0.472 184 D N 1.069 121.407 120.400 -0.103 0.000 2.213 184 D HA -0.064 4.576 4.640 -0.001 0.000 0.205 184 D C 0.871 177.172 176.300 0.002 0.000 0.961 184 D CA 0.290 54.256 54.000 -0.056 0.000 0.853 184 D CB -0.378 40.387 40.800 -0.058 0.000 0.967 184 D HN 0.264 nan 8.370 nan 0.000 0.496 185 M N -0.294 119.323 119.600 0.028 0.000 2.751 185 M HA -0.148 4.332 4.480 -0.001 0.000 0.199 185 M C -0.409 175.919 176.300 0.048 0.000 0.550 185 M CA 0.598 55.942 55.300 0.074 0.000 0.640 185 M CB -1.676 31.015 32.600 0.151 0.000 2.351 185 M HN 0.200 nan 8.290 nan 0.000 0.613 186 M N 0.163 119.755 119.600 -0.014 0.000 2.240 186 M HA 0.202 4.681 4.480 -0.001 0.000 0.333 186 M C 0.652 176.954 176.300 0.004 0.000 1.110 186 M CA 0.173 55.456 55.300 -0.027 0.000 1.173 186 M CB 0.235 32.806 32.600 -0.049 0.000 1.458 186 M HN 0.022 nan 8.290 nan 0.000 0.458 187 D N 1.213 121.617 120.400 0.006 0.000 2.390 187 D HA 0.348 4.987 4.640 -0.001 0.000 0.249 187 D C 1.201 177.505 176.300 0.007 0.000 1.144 187 D CA 0.956 54.963 54.000 0.011 0.000 0.880 187 D CB 0.791 41.598 40.800 0.011 0.000 1.182 187 D HN 0.880 nan 8.370 nan 0.000 0.451 188 G N 2.965 111.772 108.800 0.011 0.000 2.162 188 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.260 188 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.260 188 G C 1.387 176.293 174.900 0.011 0.000 0.976 188 G CA 0.673 45.778 45.100 0.009 0.000 0.655 188 G HN 0.564 nan 8.290 nan 0.000 0.533 189 R N 0.792 121.301 120.500 0.014 0.000 2.115 189 R HA 0.074 4.413 4.340 -0.001 0.000 0.230 189 R C 2.102 178.416 176.300 0.022 0.000 1.111 189 R CA 2.035 58.145 56.100 0.017 0.000 0.976 189 R CB -1.113 29.197 30.300 0.016 0.000 0.870 189 R HN 0.594 nan 8.270 nan 0.000 0.445 190 V N 1.478 121.408 119.914 0.026 0.000 2.261 190 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 190 V C 2.693 178.799 176.094 0.020 0.000 1.047 190 V CA 2.264 64.581 62.300 0.028 0.000 1.015 190 V CB -0.817 31.024 31.823 0.030 0.000 0.642 190 V HN 0.499 nan 8.190 nan 0.000 0.446 191 S N -0.555 115.154 115.700 0.015 0.000 2.382 191 S HA -0.147 4.322 4.470 -0.001 0.000 0.228 191 S C 2.080 176.685 174.600 0.008 0.000 1.027 191 S CA 1.520 59.726 58.200 0.010 0.000 0.991 191 S CB -0.296 62.908 63.200 0.007 0.000 0.823 191 S HN 0.609 nan 8.310 nan 0.000 0.469 192 A N 1.155 123.981 122.820 0.009 0.000 1.898 192 A HA 0.074 4.393 4.320 -0.001 0.000 0.216 192 A C 2.072 179.663 177.584 0.012 0.000 1.181 192 A CA 1.297 53.338 52.037 0.007 0.000 0.620 192 A CB -0.680 18.325 19.000 0.008 0.000 0.819 192 A HN 0.599 nan 8.150 nan 0.000 0.442 193 I N -1.008 119.571 120.570 0.016 0.000 2.252 193 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 193 I C 2.627 178.752 176.117 0.013 0.000 1.102 193 I CA 1.547 62.857 61.300 0.017 0.000 1.385 193 I CB -0.210 37.803 38.000 0.022 0.000 1.064 193 I HN 0.263 nan 8.210 nan 0.000 0.414 194 R N 1.251 121.759 120.500 0.013 0.000 2.091 194 R HA -0.229 4.110 4.340 -0.001 0.000 0.238 194 R C 2.110 178.413 176.300 0.006 0.000 1.136 194 R CA 1.886 57.992 56.100 0.010 0.000 0.959 194 R CB -0.400 29.906 30.300 0.010 0.000 0.856 194 R HN 0.413 nan 8.270 nan 0.000 0.437 195 E N -0.858 119.345 120.200 0.005 0.000 2.112 195 E HA -0.082 4.267 4.350 -0.001 0.000 0.190 195 E C 1.680 178.281 176.600 0.001 0.000 0.979 195 E CA 1.156 57.556 56.400 0.002 0.000 0.814 195 E CB 0.073 29.772 29.700 -0.001 0.000 0.762 195 E HN 0.340 nan 8.360 nan 0.000 0.460 196 S N 1.065 116.767 115.700 0.003 0.000 2.353 196 S HA -0.175 4.294 4.470 -0.001 0.000 0.222 196 S C 1.988 176.589 174.600 0.000 0.000 1.035 196 S CA 1.018 59.220 58.200 0.003 0.000 1.025 196 S CB -0.329 62.875 63.200 0.006 0.000 0.902 196 S HN 0.264 nan 8.310 nan 0.000 0.440 197 L N 1.316 122.540 121.223 0.002 0.000 2.013 197 L HA -0.209 4.131 4.340 -0.001 0.000 0.212 197 L C 2.148 179.019 176.870 0.001 0.000 1.073 197 L CA 1.380 56.222 54.840 0.002 0.000 0.753 197 L CB -0.727 41.335 42.059 0.006 0.000 0.890 197 L HN 0.231 nan 8.230 nan 0.000 0.432 198 D N -0.588 119.813 120.400 0.002 0.000 2.149 198 D HA -0.134 4.505 4.640 -0.001 0.000 0.201 198 D C 2.310 178.609 176.300 -0.001 0.000 0.972 198 D CA 1.143 55.144 54.000 0.001 0.000 0.835 198 D CB -0.096 40.705 40.800 0.001 0.000 0.966 198 D HN 0.277 nan 8.370 nan 0.000 0.476 199 M N 0.292 119.891 119.600 -0.002 0.000 2.296 199 M HA -0.081 4.399 4.480 -0.001 0.000 0.265 199 M C 1.162 177.460 176.300 -0.003 0.000 1.064 199 M CA 0.977 56.275 55.300 -0.003 0.000 1.109 199 M CB 0.159 32.757 32.600 -0.004 0.000 1.396 199 M HN -0.130 nan 8.290 nan 0.000 0.430 200 E N -0.378 119.820 120.200 -0.003 0.000 2.489 200 E HA 0.111 4.460 4.350 -0.001 0.000 0.193 200 E C 1.262 177.861 176.600 -0.003 0.000 1.057 200 E CA 0.580 56.977 56.400 -0.004 0.000 0.866 200 E CB 0.337 30.033 29.700 -0.006 0.000 0.916 200 E HN 0.616 nan 8.360 nan 0.000 0.500 201 G N 0.847 109.646 108.800 -0.001 0.000 2.157 201 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.239 201 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.239 201 G C 0.613 175.514 174.900 0.001 0.000 0.982 201 G CA 0.151 45.251 45.100 -0.000 0.000 0.650 201 G HN 0.314 nan 8.290 nan 0.000 0.527 202 C N 2.593 121.894 119.300 0.001 0.000 2.447 202 C HA 0.498 4.957 4.460 -0.001 0.000 0.402 202 C C 2.232 177.225 174.990 0.004 0.000 1.356 202 C CA 0.348 59.367 59.018 0.003 0.000 1.712 202 C CB -1.553 26.189 27.740 0.003 0.000 2.540 202 C HN 0.711 nan 8.230 nan 0.000 0.593 203 T N -3.324 111.232 114.554 0.003 0.000 3.035 203 T HA -0.131 4.218 4.350 -0.001 0.000 0.268 203 T C 1.179 175.881 174.700 0.004 0.000 1.109 203 T CA 1.478 63.580 62.100 0.004 0.000 1.119 203 T CB -0.094 68.776 68.868 0.003 0.000 0.900 203 T HN 0.387 nan 8.240 nan 0.000 0.503 204 D N 1.545 121.948 120.400 0.005 0.000 2.194 204 D HA 0.051 4.690 4.640 -0.001 0.000 0.204 204 D C 0.447 176.751 176.300 0.006 0.000 0.964 204 D CA 0.605 54.608 54.000 0.005 0.000 0.846 204 D CB -0.389 40.415 40.800 0.006 0.000 0.962 204 D HN 0.346 nan 8.370 nan 0.000 0.490 205 T N 0.912 115.470 114.554 0.006 0.000 2.853 205 T HA 0.175 4.524 4.350 -0.001 0.000 0.298 205 T C 0.377 175.081 174.700 0.008 0.000 0.978 205 T CA -0.020 62.084 62.100 0.008 0.000 1.152 205 T CB 0.950 69.823 68.868 0.009 0.000 0.914 205 T HN -0.128 nan 8.240 nan 0.000 0.539 206 S N 2.557 118.261 115.700 0.007 0.000 2.652 206 S HA 0.535 5.004 4.470 -0.001 0.000 0.270 206 S C 0.180 174.786 174.600 0.010 0.000 1.243 206 S CA -0.753 57.451 58.200 0.005 0.000 0.999 206 S CB 0.575 63.775 63.200 -0.000 0.000 0.973 206 S HN 0.535 nan 8.310 nan 0.000 0.544 207 I N 2.286 122.862 120.570 0.010 0.000 2.411 207 I HA 0.238 4.407 4.170 -0.001 0.000 0.284 207 I C -1.173 174.951 176.117 0.011 0.000 1.012 207 I CA -0.667 60.644 61.300 0.019 0.000 1.119 207 I CB 1.547 39.562 38.000 0.024 0.000 1.261 207 I HN 0.304 nan 8.210 nan 0.000 0.448 208 L N 7.704 128.933 121.223 0.009 0.000 2.282 208 L HA 0.590 4.929 4.340 -0.001 0.000 0.287 208 L C 0.257 177.127 176.870 0.000 0.000 1.075 208 L CA -0.328 54.496 54.840 -0.027 0.000 0.839 208 L CB 0.429 42.449 42.059 -0.065 0.000 1.219 208 L HN 0.627 nan 8.230 nan 0.000 0.434 209 A N 5.053 127.873 122.820 0.002 0.000 2.309 209 A HA 0.353 4.672 4.320 -0.001 0.000 0.290 209 A C -0.915 176.698 177.584 0.048 0.000 1.206 209 A CA -0.293 51.783 52.037 0.065 0.000 0.850 209 A CB -0.269 18.761 19.000 0.049 0.000 1.118 209 A HN 0.608 nan 8.150 nan 0.000 0.523 210 Y N 3.044 123.362 120.300 0.030 0.000 2.620 210 Y HA 0.116 4.665 4.550 -0.001 0.000 0.352 210 Y C 1.552 177.460 175.900 0.013 0.000 1.140 210 Y CA 0.455 58.573 58.100 0.030 0.000 1.529 210 Y CB 0.478 38.952 38.460 0.023 0.000 1.321 210 Y HN 0.757 nan 8.280 nan 0.000 0.501 211 S N 0.507 116.271 115.700 0.108 0.000 2.371 211 S HA -0.054 4.415 4.470 -0.001 0.000 0.221 211 S C 0.459 175.075 174.600 0.027 0.000 1.036 211 S CA 0.470 58.707 58.200 0.062 0.000 0.965 211 S CB 0.099 63.325 63.200 0.043 0.000 0.845 211 S HN 0.588 nan 8.310 nan 0.000 0.475 212 C N 3.244 122.564 119.300 0.032 0.000 2.288 212 C HA 0.565 5.024 4.460 -0.001 0.000 0.328 212 C C 0.041 174.997 174.990 -0.055 0.000 1.071 212 C CA -1.417 57.567 59.018 -0.056 0.000 1.594 212 C CB -1.128 26.663 27.740 0.086 0.000 1.700 212 C HN 0.361 nan 8.230 nan 0.000 0.436 213 K N 2.085 122.409 120.400 -0.126 0.000 2.307 213 K HA 0.532 4.851 4.320 -0.001 0.000 0.263 213 K C -1.295 175.206 176.600 -0.166 0.000 0.973 213 K CA -0.265 56.015 56.287 -0.011 0.000 0.846 213 K CB 0.768 33.308 32.500 0.067 0.000 1.100 213 K HN 0.514 nan 8.250 nan 0.000 0.438 214 Y N 1.403 121.660 120.300 -0.072 0.000 2.376 214 Y HA 0.331 4.880 4.550 -0.001 0.000 0.325 214 Y C 0.654 176.570 175.900 0.025 0.000 1.199 214 Y CA -0.685 57.361 58.100 -0.090 0.000 1.206 214 Y CB 1.763 40.028 38.460 -0.326 0.000 1.229 214 Y HN 0.705 nan 8.280 nan 0.000 0.480 215 A N 2.429 125.337 122.820 0.148 0.000 3.030 215 A HA 0.223 4.542 4.320 -0.001 0.000 0.273 215 A C 0.512 178.142 177.584 0.078 0.000 1.841 215 A CA 0.160 52.252 52.037 0.091 0.000 1.479 215 A CB -1.058 17.955 19.000 0.021 0.000 1.048 215 A HN 0.520 nan 8.150 nan 0.000 0.612 216 S N 0.222 115.920 115.700 -0.004 0.000 2.672 216 S HA 0.405 4.874 4.470 -0.001 0.000 0.276 216 S C 1.432 175.881 174.600 -0.252 0.000 1.207 216 S CA 0.086 58.173 58.200 -0.188 0.000 1.002 216 S CB 0.910 63.818 63.200 -0.487 0.000 0.998 216 S HN 1.082 nan 8.310 nan 0.000 0.542 217 S N 1.795 117.354 115.700 -0.235 0.000 2.540 217 S HA 0.234 4.703 4.470 -0.001 0.000 0.218 217 S C 0.525 174.900 174.600 -0.375 0.000 0.977 217 S CA -0.204 57.831 58.200 -0.275 0.000 0.918 217 S CB -0.443 62.584 63.200 -0.288 0.000 0.806 217 S HN 0.620 nan 8.310 nan 0.000 0.496 218 F N 0.968 120.779 119.950 -0.233 0.000 2.732 218 F HA 0.382 4.908 4.527 -0.001 0.000 0.303 218 F C 0.532 176.295 175.800 -0.061 0.000 1.110 218 F CA -0.405 57.520 58.000 -0.125 0.000 1.355 218 F CB -0.205 38.748 39.000 -0.078 0.000 1.081 218 F HN 0.246 nan 8.300 nan 0.000 0.565 219 Y N -0.873 119.509 120.300 0.138 0.000 2.461 219 Y HA 0.275 4.825 4.550 -0.001 0.000 0.277 219 Y C 2.150 178.092 175.900 0.071 0.000 1.182 219 Y CA -0.479 57.654 58.100 0.054 0.000 1.276 219 Y CB -1.062 37.364 38.460 -0.057 0.000 1.087 219 Y HN 0.053 nan 8.280 nan 0.000 0.519 220 G N 1.575 110.495 108.800 0.200 0.000 2.433 220 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.216 220 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.216 220 G C -0.527 174.453 174.900 0.133 0.000 1.186 220 G CA 0.717 45.924 45.100 0.180 0.000 0.779 220 G HN 0.270 nan 8.290 nan 0.000 0.543 221 P HA -0.059 nan 4.420 nan 0.000 0.218 221 P C 1.535 178.799 177.300 -0.060 0.000 1.149 221 P CA 0.431 63.547 63.100 0.028 0.000 0.817 221 P CB -0.110 31.616 31.700 0.044 0.000 0.785 222 F N 1.261 121.132 119.950 -0.132 0.000 2.095 222 F HA -0.206 4.321 4.527 -0.001 0.000 0.298 222 F C 2.086 177.711 175.800 -0.292 0.000 1.104 222 F CA 1.657 59.537 58.000 -0.200 0.000 1.232 222 F CB -0.378 38.558 39.000 -0.106 0.000 0.987 222 F HN -0.263 nan 8.300 nan 0.000 0.475 223 R N 0.146 120.599 120.500 -0.079 0.000 2.189 223 R HA -0.126 4.213 4.340 -0.001 0.000 0.223 223 R C 1.727 177.753 176.300 -0.457 0.000 1.092 223 R CA 1.244 57.100 56.100 -0.406 0.000 0.989 223 R CB -0.461 29.375 30.300 -0.773 0.000 0.876 223 R HN 0.350 nan 8.270 nan 0.000 0.457 224 D N 0.794 121.058 120.400 -0.226 0.000 2.117 224 D HA -0.099 4.540 4.640 -0.001 0.000 0.198 224 D C 1.862 177.986 176.300 -0.293 0.000 0.982 224 D CA 1.421 55.354 54.000 -0.112 0.000 0.828 224 D CB -0.248 40.526 40.800 -0.045 0.000 0.967 224 D HN 0.204 nan 8.370 nan 0.000 0.464 225 A N 0.531 123.042 122.820 -0.514 0.000 1.908 225 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 225 A C 1.987 179.190 177.584 -0.635 0.000 1.181 225 A CA 1.194 52.762 52.037 -0.782 0.000 0.627 225 A CB -0.497 17.566 19.000 -1.562 0.000 0.818 225 A HN 0.168 nan 8.150 nan 0.000 0.445 226 L N -0.930 119.927 121.223 -0.610 0.000 2.567 226 L HA 0.136 4.475 4.340 -0.001 0.000 0.225 226 L C 0.362 177.082 176.870 -0.250 0.000 1.119 226 L CA 0.816 55.415 54.840 -0.402 0.000 0.871 226 L CB -0.618 41.177 42.059 -0.441 0.000 1.036 226 L HN 0.520 nan 8.230 nan 0.000 0.459 227 D N -0.093 120.173 120.400 -0.222 0.000 2.746 227 D HA -0.198 4.442 4.640 -0.001 0.000 0.241 227 D C 0.513 176.758 176.300 -0.091 0.000 1.140 227 D CA 0.854 54.791 54.000 -0.105 0.000 0.707 227 D CB -0.806 39.952 40.800 -0.071 0.000 1.034 227 D HN 0.408 nan 8.370 nan 0.000 0.423 228 S N -0.447 115.161 115.700 -0.154 0.000 2.952 228 S HA 0.114 4.583 4.470 -0.001 0.000 0.251 228 S C 0.377 174.899 174.600 -0.130 0.000 1.021 228 S CA -0.764 57.363 58.200 -0.123 0.000 1.067 228 S CB 0.102 63.226 63.200 -0.127 0.000 1.002 228 S HN 0.357 nan 8.310 nan 0.000 0.574 229 H N 1.845 120.889 119.070 -0.044 0.000 2.972 229 H HA 0.156 4.711 4.556 -0.001 0.000 0.343 229 H C 0.401 175.693 175.328 -0.059 0.000 1.054 229 H CA 0.503 56.526 56.048 -0.041 0.000 1.412 229 H CB 0.324 30.066 29.762 -0.034 0.000 1.385 229 H HN 0.333 nan 8.280 nan 0.000 0.600 230 M N 2.114 121.731 119.600 0.029 0.000 2.249 230 M HA -0.009 4.470 4.480 -0.001 0.000 0.340 230 M C 0.379 176.698 176.300 0.031 0.000 1.166 230 M CA 0.305 55.560 55.300 -0.074 0.000 1.115 230 M CB 0.267 32.770 32.600 -0.161 0.000 1.606 230 M HN 0.192 nan 8.290 nan 0.000 0.448 231 V N 2.683 122.634 119.914 0.061 0.000 2.732 231 V HA 0.487 4.607 4.120 -0.001 0.000 0.297 231 V C 1.147 177.293 176.094 0.087 0.000 1.060 231 V CA 0.796 63.142 62.300 0.077 0.000 1.038 231 V CB 1.019 32.894 31.823 0.088 0.000 1.003 231 V HN 1.073 nan 8.190 nan 0.000 0.481 232 G N 3.156 111.991 108.800 0.058 0.000 2.160 232 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.251 232 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.251 232 G C 1.075 176.005 174.900 0.050 0.000 1.008 232 G CA 0.460 45.591 45.100 0.052 0.000 0.724 232 G HN 2.302 nan 8.290 nan 0.000 0.514 233 G N -1.574 107.253 108.800 0.045 0.000 2.155 233 G HA2 0.039 3.998 3.960 -0.001 0.000 0.257 233 G HA3 0.039 3.998 3.960 -0.001 0.000 0.257 233 G C 0.981 175.918 174.900 0.062 0.000 0.983 233 G CA 1.623 46.747 45.100 0.040 0.000 0.676 233 G HN 2.482 nan 8.290 nan 0.000 0.528 234 T N -1.348 113.267 114.554 0.102 0.000 2.766 234 T HA 0.560 4.909 4.350 -0.001 0.000 0.295 234 T C 0.101 174.881 174.700 0.134 0.000 1.024 234 T CA 0.537 62.727 62.100 0.150 0.000 1.018 234 T CB 1.888 70.926 68.868 0.283 0.000 1.002 234 T HN 0.842 nan 8.240 nan 0.000 0.532 235 D N -1.347 119.144 120.400 0.152 0.000 2.732 235 D HA 0.359 4.998 4.640 -0.001 0.000 0.292 235 D C -0.463 175.892 176.300 0.091 0.000 1.135 235 D CA -1.127 52.924 54.000 0.085 0.000 1.071 235 D CB 1.097 41.916 40.800 0.033 0.000 1.457 235 D HN 0.537 nan 8.370 nan 0.000 0.547 236 K N -0.646 119.699 120.400 -0.092 0.000 2.498 236 K HA 0.225 4.544 4.320 -0.001 0.000 0.207 236 K C 0.572 176.880 176.600 -0.485 0.000 1.033 236 K CA -0.246 55.767 56.287 -0.458 0.000 1.138 236 K CB 0.553 32.671 32.500 -0.636 0.000 0.860 236 K HN 0.244 nan 8.250 nan 0.000 0.490 237 K N 0.547 120.838 120.400 -0.182 0.000 2.366 237 K HA -0.053 4.266 4.320 -0.001 0.000 0.198 237 K C 1.625 178.189 176.600 -0.059 0.000 1.044 237 K CA 1.249 57.475 56.287 -0.101 0.000 0.973 237 K CB 0.091 32.575 32.500 -0.027 0.000 0.767 237 K HN 0.190 nan 8.250 nan 0.000 0.475 238 T N -1.671 112.868 114.554 -0.025 0.000 3.160 238 T HA -0.059 4.290 4.350 -0.001 0.000 0.257 238 T C 1.201 176.012 174.700 0.185 0.000 1.147 238 T CA 0.470 62.620 62.100 0.082 0.000 1.064 238 T CB -0.269 68.675 68.868 0.127 0.000 0.949 238 T HN 0.443 nan 8.240 nan 0.000 0.526 239 Y N -1.164 119.153 120.300 0.029 0.000 2.856 239 Y HA 0.473 5.022 4.550 -0.001 0.000 0.252 239 Y C 0.639 176.537 175.900 -0.002 0.000 1.145 239 Y CA -1.151 56.957 58.100 0.013 0.000 1.204 239 Y CB 0.079 38.550 38.460 0.018 0.000 1.403 239 Y HN 0.041 nan 8.280 nan 0.000 0.462 240 Q N 2.138 121.839 119.800 -0.165 0.000 2.421 240 Q HA 0.302 4.641 4.340 -0.001 0.000 0.255 240 Q C -0.559 175.392 176.000 -0.081 0.000 1.013 240 Q CA 0.016 55.761 55.803 -0.097 0.000 0.895 240 Q CB 0.993 29.663 28.738 -0.114 0.000 1.271 240 Q HN 0.333 nan 8.270 nan 0.000 0.460 241 M N 1.265 120.785 119.600 -0.132 0.000 2.250 241 M HA 0.066 4.545 4.480 -0.001 0.000 0.344 241 M C -0.073 176.262 176.300 0.058 0.000 1.150 241 M CA -0.468 54.743 55.300 -0.148 0.000 1.147 241 M CB 0.600 32.879 32.600 -0.535 0.000 1.498 241 M HN 0.510 nan 8.290 nan 0.000 0.461 242 D N 3.379 123.848 120.400 0.114 0.000 2.401 242 D HA 0.084 4.723 4.640 -0.001 0.000 0.254 242 D C -1.776 174.761 176.300 0.395 0.000 1.192 242 D CA -1.605 52.513 54.000 0.196 0.000 0.885 242 D CB 1.080 41.960 40.800 0.132 0.000 1.147 242 D HN 0.221 nan 8.370 nan 0.000 0.478 243 P HA -0.067 nan 4.420 nan 0.000 0.226 243 P C 0.795 178.214 177.300 0.197 0.000 1.146 243 P CA 0.697 64.001 63.100 0.341 0.000 0.773 243 P CB 0.255 32.102 31.700 0.246 0.000 0.772 244 S N -1.609 114.195 115.700 0.172 0.000 2.561 244 S HA 0.020 4.490 4.470 -0.001 0.000 0.225 244 S C 0.725 175.402 174.600 0.128 0.000 0.977 244 S CA 0.464 58.731 58.200 0.112 0.000 0.926 244 S CB -0.586 62.666 63.200 0.086 0.000 0.769 244 S HN 0.228 nan 8.310 nan 0.000 0.533 245 N N 0.547 119.374 118.700 0.211 0.000 2.342 245 N HA 0.364 5.103 4.740 -0.001 0.000 0.293 245 N C 0.424 176.087 175.510 0.254 0.000 1.026 245 N CA -0.271 52.899 53.050 0.199 0.000 0.857 245 N CB 2.044 40.639 38.487 0.181 0.000 1.256 245 N HN 0.139 nan 8.380 nan 0.000 0.484 246 S N 1.415 117.219 115.700 0.172 0.000 2.691 246 S HA 0.046 4.515 4.470 -0.001 0.000 0.241 246 S C 1.609 176.291 174.600 0.137 0.000 1.077 246 S CA -0.235 58.070 58.200 0.174 0.000 0.900 246 S CB 0.204 63.474 63.200 0.116 0.000 0.805 246 S HN 0.548 nan 8.310 nan 0.000 0.529 247 R N 1.757 122.316 120.500 0.098 0.000 2.103 247 R HA -0.163 4.177 4.340 -0.001 0.000 0.242 247 R C 2.225 178.569 176.300 0.072 0.000 1.142 247 R CA 1.882 58.027 56.100 0.075 0.000 0.960 247 R CB -0.466 29.869 30.300 0.058 0.000 0.858 247 R HN 0.670 nan 8.270 nan 0.000 0.439 248 E N -0.252 119.995 120.200 0.078 0.000 2.171 248 E HA -0.217 4.132 4.350 -0.001 0.000 0.197 248 E C 1.741 178.371 176.600 0.050 0.000 0.997 248 E CA 1.208 57.642 56.400 0.057 0.000 0.810 248 E CB -0.123 29.609 29.700 0.053 0.000 0.738 248 E HN 0.541 nan 8.360 nan 0.000 0.467 249 A N 1.006 123.879 122.820 0.088 0.000 1.940 249 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 249 A C 1.848 179.471 177.584 0.066 0.000 1.176 249 A CA 1.726 53.815 52.037 0.086 0.000 0.631 249 A CB -0.430 18.677 19.000 0.178 0.000 0.814 249 A HN 0.343 nan 8.150 nan 0.000 0.446 250 E N -0.932 119.307 120.200 0.065 0.000 2.107 250 E HA -0.137 4.213 4.350 -0.001 0.000 0.191 250 E C 2.274 178.897 176.600 0.038 0.000 0.982 250 E CA 0.719 57.149 56.400 0.051 0.000 0.809 250 E CB -0.158 29.572 29.700 0.049 0.000 0.756 250 E HN 0.575 nan 8.360 nan 0.000 0.459 251 R N 1.067 121.588 120.500 0.035 0.000 2.083 251 R HA -0.169 4.170 4.340 -0.001 0.000 0.237 251 R C 2.081 178.394 176.300 0.023 0.000 1.137 251 R CA 1.361 57.477 56.100 0.027 0.000 0.951 251 R CB 0.093 30.408 30.300 0.025 0.000 0.851 251 R HN 0.121 nan 8.270 nan 0.000 0.434 252 E N -0.087 120.124 120.200 0.019 0.000 2.072 252 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 252 E C 1.896 178.510 176.600 0.023 0.000 0.985 252 E CA 1.194 57.603 56.400 0.015 0.000 0.801 252 E CB -0.165 29.534 29.700 -0.001 0.000 0.750 252 E HN 0.417 nan 8.360 nan 0.000 0.452 253 A N 1.522 124.360 122.820 0.030 0.000 1.873 253 A HA -0.202 4.117 4.320 -0.001 0.000 0.215 253 A C 2.387 179.987 177.584 0.027 0.000 1.186 253 A CA 2.472 54.529 52.037 0.032 0.000 0.616 253 A CB -0.896 18.129 19.000 0.041 0.000 0.823 253 A HN 0.356 nan 8.150 nan 0.000 0.442 254 E N -0.301 119.914 120.200 0.026 0.000 2.118 254 E HA -0.006 4.343 4.350 -0.001 0.000 0.195 254 E C 2.239 178.850 176.600 0.019 0.000 0.992 254 E CA 2.049 58.462 56.400 0.022 0.000 0.804 254 E CB -1.109 28.604 29.700 0.022 0.000 0.741 254 E HN 1.002 nan 8.360 nan 0.000 0.458 255 A N 1.123 123.955 122.820 0.019 0.000 1.930 255 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 255 A C 2.035 179.630 177.584 0.018 0.000 1.175 255 A CA 1.697 53.744 52.037 0.017 0.000 0.627 255 A CB -0.138 18.872 19.000 0.017 0.000 0.815 255 A HN 0.425 nan 8.150 nan 0.000 0.443 256 D N 0.086 120.499 120.400 0.021 0.000 2.183 256 D HA 0.043 4.682 4.640 -0.001 0.000 0.203 256 D C 2.225 178.536 176.300 0.019 0.000 0.969 256 D CA 1.222 55.236 54.000 0.023 0.000 0.842 256 D CB -0.366 40.451 40.800 0.028 0.000 0.957 256 D HN 0.398 nan 8.370 nan 0.000 0.484 257 A N 1.112 123.943 122.820 0.017 0.000 1.865 257 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 257 A C 2.321 179.913 177.584 0.012 0.000 1.191 257 A CA 2.575 54.620 52.037 0.014 0.000 0.623 257 A CB -0.681 18.327 19.000 0.015 0.000 0.826 257 A HN 0.334 nan 8.150 nan 0.000 0.444 258 S N -0.497 115.211 115.700 0.013 0.000 2.489 258 S HA -0.019 4.450 4.470 -0.001 0.000 0.228 258 S C 1.292 175.898 174.600 0.010 0.000 0.995 258 S CA 0.960 59.166 58.200 0.011 0.000 0.934 258 S CB -0.293 62.913 63.200 0.011 0.000 0.771 258 S HN 0.657 nan 8.310 nan 0.000 0.522 259 E N 1.003 121.210 120.200 0.012 0.000 2.511 259 E HA 0.210 4.559 4.350 -0.001 0.000 0.196 259 E C 1.177 177.784 176.600 0.011 0.000 1.066 259 E CA 0.263 56.670 56.400 0.011 0.000 0.871 259 E CB -0.206 29.502 29.700 0.014 0.000 0.863 259 E HN 0.755 nan 8.360 nan 0.000 0.520 260 G N 0.880 109.687 108.800 0.011 0.000 2.163 260 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.213 260 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.213 260 G C 0.388 175.294 174.900 0.010 0.000 0.991 260 G CA -0.149 44.956 45.100 0.009 0.000 0.653 260 G HN 0.449 nan 8.290 nan 0.000 0.518 261 A N 0.076 122.904 122.820 0.012 0.000 2.507 261 A HA 0.478 4.798 4.320 -0.001 0.000 0.235 261 A C 1.205 178.792 177.584 0.005 0.000 1.070 261 A CA 1.110 53.154 52.037 0.011 0.000 0.768 261 A CB 0.282 19.291 19.000 0.014 0.000 1.011 261 A HN 0.252 nan 8.150 nan 0.000 0.502 262 D N 0.392 120.793 120.400 0.001 0.000 2.277 262 D HA 0.152 4.791 4.640 -0.001 0.000 0.209 262 D C 0.218 176.512 176.300 -0.011 0.000 0.970 262 D CA 1.186 55.183 54.000 -0.004 0.000 0.874 262 D CB 0.167 40.964 40.800 -0.005 0.000 0.982 262 D HN 0.616 nan 8.370 nan 0.000 0.504 263 M N 0.474 120.064 119.600 -0.017 0.000 2.520 263 M HA 0.375 4.855 4.480 -0.001 0.000 0.283 263 M C -1.489 174.791 176.300 -0.034 0.000 1.237 263 M CA -0.576 54.706 55.300 -0.030 0.000 0.885 263 M CB 3.296 35.866 32.600 -0.049 0.000 1.727 263 M HN -0.310 nan 8.290 nan 0.000 0.468 264 L N 2.258 123.461 121.223 -0.034 0.000 2.341 264 L HA 0.702 5.042 4.340 -0.001 0.000 0.278 264 L C -0.881 175.954 176.870 -0.058 0.000 1.005 264 L CA -0.649 54.172 54.840 -0.031 0.000 0.818 264 L CB 1.999 44.058 42.059 0.001 0.000 1.259 264 L HN 0.688 nan 8.230 nan 0.000 0.418 265 M N 3.841 123.380 119.600 -0.102 0.000 2.268 265 M HA 0.573 5.052 4.480 -0.001 0.000 0.344 265 M C -1.365 174.927 176.300 -0.013 0.000 1.106 265 M CA -0.257 54.953 55.300 -0.150 0.000 1.010 265 M CB 1.724 34.027 32.600 -0.495 0.000 1.649 265 M HN 0.248 nan 8.290 nan 0.000 0.443 266 V N 5.076 125.029 119.914 0.064 0.000 2.513 266 V HA 0.685 4.804 4.120 -0.001 0.000 0.299 266 V C -0.634 175.585 176.094 0.209 0.000 1.035 266 V CA -0.714 61.683 62.300 0.161 0.000 0.889 266 V CB 1.719 33.665 31.823 0.206 0.000 0.988 266 V HN 0.876 nan 8.190 nan 0.000 0.440 267 K N 5.613 126.147 120.400 0.224 0.000 2.543 267 K HA 0.533 4.852 4.320 -0.001 0.000 0.255 267 K C -3.000 173.666 176.600 0.111 0.000 0.934 267 K CA -1.456 54.978 56.287 0.245 0.000 0.810 267 K CB 3.096 35.785 32.500 0.315 0.000 1.315 267 K HN 0.322 nan 8.250 nan 0.000 0.433 268 P HA 0.133 nan 4.420 nan 0.000 0.296 268 P C -0.140 177.401 177.300 0.402 0.000 1.295 268 P CA -0.149 63.098 63.100 0.245 0.000 0.754 268 P CB 0.524 32.354 31.700 0.217 0.000 1.311 269 G N -1.059 108.025 108.800 0.472 0.000 2.543 269 G HA2 0.044 4.003 3.960 -0.001 0.000 0.221 269 G HA3 0.044 4.003 3.960 -0.001 0.000 0.221 269 G C 1.329 176.463 174.900 0.389 0.000 1.902 269 G CA -0.113 45.387 45.100 0.666 0.000 0.838 269 G HN 0.319 nan 8.290 nan 0.000 0.650 270 L N 1.490 122.801 121.223 0.147 0.000 2.043 270 L HA -0.064 4.275 4.340 -0.001 0.000 0.212 270 L C -0.290 176.489 176.870 -0.151 0.000 1.075 270 L CA 1.302 56.035 54.840 -0.177 0.000 0.752 270 L CB -1.134 40.821 42.059 -0.172 0.000 0.891 270 L HN 0.252 nan 8.230 nan 0.000 0.432 271 P HA -0.110 nan 4.420 nan 0.000 0.247 271 P C -0.038 176.838 177.300 -0.707 0.000 1.225 271 P CA 1.164 64.021 63.100 -0.405 0.000 0.768 271 P CB -0.103 31.309 31.700 -0.479 0.000 1.020 272 Y N -1.940 118.316 120.300 -0.072 0.000 2.719 272 Y HA 0.269 4.818 4.550 -0.001 0.000 0.251 272 Y C 1.696 177.593 175.900 -0.005 0.000 1.159 272 Y CA -0.274 57.786 58.100 -0.068 0.000 1.166 272 Y CB -0.280 38.148 38.460 -0.053 0.000 1.219 272 Y HN -0.204 nan 8.280 nan 0.000 0.551 273 L N 0.532 121.769 121.223 0.024 0.000 2.191 273 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 273 L C 2.137 179.024 176.870 0.029 0.000 1.103 273 L CA 1.639 56.490 54.840 0.018 0.000 0.769 273 L CB -0.297 41.713 42.059 -0.083 0.000 0.908 273 L HN 0.417 nan 8.230 nan 0.000 0.438 274 D N 0.068 120.469 120.400 0.002 0.000 2.117 274 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 274 D C 2.037 178.377 176.300 0.068 0.000 0.987 274 D CA 1.249 55.259 54.000 0.017 0.000 0.829 274 D CB -0.563 40.230 40.800 -0.012 0.000 0.961 274 D HN 0.230 nan 8.370 nan 0.000 0.460 275 V N 0.795 120.780 119.914 0.118 0.000 2.379 275 V HA -0.171 3.948 4.120 -0.001 0.000 0.245 275 V C 2.663 178.850 176.094 0.155 0.000 1.044 275 V CA 1.035 63.439 62.300 0.173 0.000 1.036 275 V CB -0.653 31.344 31.823 0.290 0.000 0.664 275 V HN 0.118 nan 8.190 nan 0.000 0.453 276 L N 1.236 122.555 121.223 0.160 0.000 1.990 276 L HA -0.169 4.170 4.340 -0.001 0.000 0.213 276 L C 2.466 179.394 176.870 0.097 0.000 1.072 276 L CA 2.594 57.518 54.840 0.140 0.000 0.755 276 L CB -0.949 41.210 42.059 0.168 0.000 0.889 276 L HN 0.231 nan 8.230 nan 0.000 0.432 277 A N -0.938 121.928 122.820 0.076 0.000 1.933 277 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 277 A C 2.331 179.946 177.584 0.051 0.000 1.175 277 A CA 1.896 53.964 52.037 0.052 0.000 0.628 277 A CB -0.593 18.427 19.000 0.034 0.000 0.814 277 A HN 0.441 nan 8.150 nan 0.000 0.444 278 K N 0.115 120.551 120.400 0.060 0.000 2.057 278 K HA -0.030 4.289 4.320 -0.001 0.000 0.206 278 K C 1.550 178.184 176.600 0.057 0.000 1.050 278 K CA 1.370 57.690 56.287 0.056 0.000 0.935 278 K CB -0.400 32.138 32.500 0.064 0.000 0.715 278 K HN 0.334 nan 8.250 nan 0.000 0.439 279 I N 1.051 121.663 120.570 0.069 0.000 2.315 279 I HA -0.130 4.040 4.170 -0.001 0.000 0.248 279 I C 2.214 178.360 176.117 0.048 0.000 1.117 279 I CA 0.953 62.290 61.300 0.062 0.000 1.404 279 I CB -1.105 36.940 38.000 0.074 0.000 1.071 279 I HN 0.198 nan 8.210 nan 0.000 0.419 280 R N 1.625 122.155 120.500 0.049 0.000 2.105 280 R HA -0.215 4.124 4.340 -0.001 0.000 0.239 280 R C 2.140 178.458 176.300 0.029 0.000 1.135 280 R CA 1.880 58.002 56.100 0.037 0.000 0.967 280 R CB -0.647 29.676 30.300 0.039 0.000 0.861 280 R HN 0.503 nan 8.270 nan 0.000 0.442 281 E N -0.271 119.947 120.200 0.030 0.000 2.106 281 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 281 E C 1.332 177.946 176.600 0.023 0.000 0.984 281 E CA 1.252 57.666 56.400 0.024 0.000 0.806 281 E CB 0.106 29.821 29.700 0.025 0.000 0.750 281 E HN 0.269 nan 8.360 nan 0.000 0.458 282 K N -0.168 120.248 120.400 0.027 0.000 2.334 282 K HA 0.133 4.453 4.320 -0.001 0.000 0.195 282 K C 0.640 177.254 176.600 0.023 0.000 1.045 282 K CA -0.060 56.242 56.287 0.025 0.000 1.004 282 K CB 0.629 33.146 32.500 0.029 0.000 0.837 282 K HN -0.113 nan 8.250 nan 0.000 0.510 283 S N 0.437 116.151 115.700 0.024 0.000 2.617 283 S HA 0.151 4.620 4.470 -0.001 0.000 0.269 283 S C 0.443 175.052 174.600 0.015 0.000 1.292 283 S CA -0.420 57.792 58.200 0.020 0.000 1.010 283 S CB 0.589 63.802 63.200 0.022 0.000 0.944 283 S HN 0.005 nan 8.310 nan 0.000 0.536 284 K N 2.427 122.835 120.400 0.012 0.000 2.373 284 K HA 0.327 4.646 4.320 -0.001 0.000 0.202 284 K C -0.317 176.287 176.600 0.007 0.000 1.025 284 K CA 0.080 56.373 56.287 0.009 0.000 1.115 284 K CB -0.138 32.367 32.500 0.008 0.000 0.858 284 K HN 0.493 nan 8.250 nan 0.000 0.525 285 L N 1.936 123.163 121.223 0.007 0.000 2.344 285 L HA 0.375 4.714 4.340 -0.001 0.000 0.272 285 L C -2.218 174.652 176.870 -0.001 0.000 1.035 285 L CA -2.268 52.574 54.840 0.002 0.000 0.807 285 L CB 0.821 42.881 42.059 0.002 0.000 1.237 285 L HN -0.217 nan 8.230 nan 0.000 0.442 286 P HA 0.120 nan 4.420 nan 0.000 0.269 286 P C -0.795 176.495 177.300 -0.016 0.000 1.209 286 P CA -0.021 63.072 63.100 -0.012 0.000 0.776 286 P CB 0.453 32.141 31.700 -0.020 0.000 0.876 287 M N 1.941 121.533 119.600 -0.012 0.000 2.404 287 M HA 0.407 4.886 4.480 -0.001 0.000 0.338 287 M C -0.569 175.712 176.300 -0.031 0.000 1.150 287 M CA -0.758 54.537 55.300 -0.009 0.000 1.016 287 M CB 1.492 34.102 32.600 0.018 0.000 1.672 287 M HN 0.014 nan 8.290 nan 0.000 0.448 288 V N 1.445 121.329 119.914 -0.050 0.000 2.735 288 V HA 0.933 5.052 4.120 -0.001 0.000 0.310 288 V C -0.382 175.674 176.094 -0.064 0.000 1.061 288 V CA -1.045 61.200 62.300 -0.091 0.000 0.913 288 V CB 1.844 33.579 31.823 -0.147 0.000 1.005 288 V HN 0.974 nan 8.190 nan 0.000 0.428 289 A N 2.599 125.358 122.820 -0.102 0.000 2.374 289 A HA 0.847 5.166 4.320 -0.001 0.000 0.317 289 A C -1.866 175.636 177.584 -0.137 0.000 1.094 289 A CA -0.555 51.454 52.037 -0.045 0.000 0.765 289 A CB 1.481 20.497 19.000 0.026 0.000 1.268 289 A HN 0.795 nan 8.150 nan 0.000 0.438 290 Y N 1.430 121.697 120.300 -0.055 0.000 2.345 290 Y HA 0.284 4.834 4.550 -0.001 0.000 0.331 290 Y C 0.207 176.187 175.900 0.134 0.000 0.959 290 Y CA -0.419 57.678 58.100 -0.004 0.000 1.204 290 Y CB 0.833 39.359 38.460 0.110 0.000 1.135 290 Y HN 0.781 nan 8.280 nan 0.000 0.477 291 H N 6.625 125.797 119.070 0.170 0.000 3.067 291 H HA 0.390 4.945 4.556 -0.001 0.000 0.265 291 H C -0.245 175.427 175.328 0.573 0.000 1.234 291 H CA -0.444 55.827 56.048 0.370 0.000 1.452 291 H CB 0.155 30.069 29.762 0.254 0.000 1.527 291 H HN 0.593 nan 8.280 nan 0.000 0.486 292 V N 2.550 122.752 119.914 0.480 0.000 3.214 292 V HA 0.071 4.191 4.120 -0.001 0.000 0.306 292 V C 1.521 177.894 176.094 0.465 0.000 1.078 292 V CA 0.180 62.781 62.300 0.501 0.000 1.077 292 V CB 1.364 33.381 31.823 0.323 0.000 1.121 292 V HN 0.837 nan 8.190 nan 0.000 0.468 293 S N 1.857 117.864 115.700 0.511 0.000 2.380 293 S HA -0.160 4.309 4.470 -0.001 0.000 0.229 293 S C 1.884 176.651 174.600 0.278 0.000 1.043 293 S CA 1.718 60.081 58.200 0.271 0.000 1.038 293 S CB -1.519 61.790 63.200 0.182 0.000 0.872 293 S HN 1.615 nan 8.310 nan 0.000 0.456 294 G N 1.418 110.403 108.800 0.309 0.000 2.402 294 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.216 294 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.216 294 G C 1.386 176.482 174.900 0.327 0.000 1.162 294 G CA 0.737 46.047 45.100 0.350 0.000 0.777 294 G HN 0.676 nan 8.290 nan 0.000 0.539 295 E N -0.625 119.701 120.200 0.210 0.000 2.077 295 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 295 E C 2.075 178.742 176.600 0.112 0.000 0.989 295 E CA 0.998 57.444 56.400 0.076 0.000 0.800 295 E CB -0.279 29.394 29.700 -0.044 0.000 0.746 295 E HN 0.567 nan 8.360 nan 0.000 0.452 296 Y N 1.409 121.701 120.300 -0.012 0.000 2.145 296 Y HA -0.254 4.295 4.550 -0.001 0.000 0.286 296 Y C 2.293 178.274 175.900 0.135 0.000 1.145 296 Y CA 1.549 59.709 58.100 0.100 0.000 1.148 296 Y CB -0.376 38.138 38.460 0.088 0.000 0.981 296 Y HN -0.003 nan 8.280 nan 0.000 0.507 297 A N 0.281 123.211 122.820 0.183 0.000 1.902 297 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 297 A C 2.327 179.949 177.584 0.063 0.000 1.181 297 A CA 2.073 54.164 52.037 0.089 0.000 0.623 297 A CB -0.837 18.248 19.000 0.141 0.000 0.818 297 A HN 0.609 nan 8.150 nan 0.000 0.443 298 M N -0.890 118.785 119.600 0.125 0.000 2.080 298 M HA -0.133 4.346 4.480 -0.001 0.000 0.260 298 M C 2.213 178.575 176.300 0.103 0.000 1.068 298 M CA 1.499 56.877 55.300 0.130 0.000 1.109 298 M CB -0.422 32.282 32.600 0.174 0.000 1.342 298 M HN 0.424 nan 8.290 nan 0.000 0.405 299 L N -0.281 121.011 121.223 0.115 0.000 1.994 299 L HA -0.248 4.091 4.340 -0.001 0.000 0.208 299 L C 2.691 179.604 176.870 0.071 0.000 1.071 299 L CA 1.234 56.148 54.840 0.124 0.000 0.745 299 L CB -0.508 41.696 42.059 0.240 0.000 0.892 299 L HN 0.223 nan 8.230 nan 0.000 0.431 300 K N -0.119 120.273 120.400 -0.012 0.000 2.032 300 K HA -0.180 4.139 4.320 -0.001 0.000 0.209 300 K C 2.104 178.686 176.600 -0.031 0.000 1.048 300 K CA 1.544 57.795 56.287 -0.059 0.000 0.927 300 K CB -0.517 31.853 32.500 -0.218 0.000 0.712 300 K HN 0.319 nan 8.250 nan 0.000 0.441 301 A N 1.381 124.191 122.820 -0.016 0.000 1.892 301 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 301 A C 2.418 179.971 177.584 -0.051 0.000 1.188 301 A CA 2.581 54.610 52.037 -0.013 0.000 0.631 301 A CB -0.699 18.320 19.000 0.032 0.000 0.822 301 A HN 0.361 nan 8.150 nan 0.000 0.447 302 A N -0.562 122.259 122.820 0.001 0.000 1.897 302 A HA 0.262 4.581 4.320 -0.001 0.000 0.215 302 A C 2.526 180.052 177.584 -0.096 0.000 1.181 302 A CA 1.921 53.956 52.037 -0.004 0.000 0.620 302 A CB -1.041 18.038 19.000 0.131 0.000 0.821 302 A HN 1.089 nan 8.150 nan 0.000 0.443 303 A N -0.020 122.781 122.820 -0.032 0.000 1.902 303 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 303 A C 1.896 179.438 177.584 -0.071 0.000 1.181 303 A CA 1.778 53.799 52.037 -0.027 0.000 0.623 303 A CB -0.606 18.413 19.000 0.032 0.000 0.818 303 A HN 0.621 nan 8.150 nan 0.000 0.443 304 E N -0.496 119.656 120.200 -0.080 0.000 2.118 304 E HA -0.196 4.153 4.350 -0.001 0.000 0.195 304 E C 1.838 178.340 176.600 -0.164 0.000 0.992 304 E CA 1.498 57.845 56.400 -0.089 0.000 0.804 304 E CB -0.103 29.557 29.700 -0.067 0.000 0.741 304 E HN 0.553 nan 8.360 nan 0.000 0.458 305 K N -1.033 119.176 120.400 -0.318 0.000 2.459 305 K HA 0.045 4.364 4.320 -0.001 0.000 0.193 305 K C 0.939 177.282 176.600 -0.428 0.000 1.030 305 K CA 0.542 56.532 56.287 -0.495 0.000 1.026 305 K CB 0.605 32.500 32.500 -1.009 0.000 0.809 305 K HN 0.250 nan 8.250 nan 0.000 0.504 306 G N 0.250 108.885 108.800 -0.274 0.000 2.143 306 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.249 306 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.249 306 G C 0.416 175.326 174.900 0.018 0.000 0.981 306 G CA 0.309 45.349 45.100 -0.100 0.000 0.665 306 G HN 0.197 nan 8.290 nan 0.000 0.528 307 Y N 0.128 120.427 120.300 -0.001 0.000 2.242 307 Y HA 0.238 4.788 4.550 -0.001 0.000 0.291 307 Y C 2.151 178.043 175.900 -0.013 0.000 1.137 307 Y CA 0.727 58.824 58.100 -0.005 0.000 1.181 307 Y CB -0.335 38.125 38.460 0.000 0.000 0.989 307 Y HN 0.706 nan 8.280 nan 0.000 0.527 308 I N -3.682 116.962 120.570 0.123 0.000 3.170 308 I HA 0.590 4.759 4.170 -0.001 0.000 0.312 308 I C -0.044 176.072 176.117 -0.002 0.000 1.085 308 I CA -1.370 59.958 61.300 0.047 0.000 0.999 308 I CB 2.069 40.092 38.000 0.038 0.000 1.233 308 I HN -0.250 nan 8.210 nan 0.000 0.467 309 S N 1.245 116.921 115.700 -0.039 0.000 2.452 309 S HA 0.194 4.663 4.470 -0.001 0.000 0.284 309 S C 0.741 175.278 174.600 -0.105 0.000 1.171 309 S CA -0.309 57.844 58.200 -0.078 0.000 1.064 309 S CB 0.866 63.998 63.200 -0.113 0.000 0.967 309 S HN 0.865 nan 8.310 nan 0.000 0.484 310 E N 4.041 124.190 120.200 -0.086 0.000 2.038 310 E HA -0.197 4.152 4.350 -0.001 0.000 0.195 310 E C 1.826 178.297 176.600 -0.214 0.000 1.000 310 E CA 1.398 57.758 56.400 -0.066 0.000 0.803 310 E CB -0.075 29.673 29.700 0.080 0.000 0.750 310 E HN 0.820 nan 8.360 nan 0.000 0.448 311 K N 0.200 120.342 120.400 -0.430 0.000 2.025 311 K HA -0.176 4.143 4.320 -0.001 0.000 0.207 311 K C 1.757 177.997 176.600 -0.600 0.000 1.049 311 K CA 1.839 57.569 56.287 -0.928 0.000 0.933 311 K CB 0.021 31.814 32.500 -1.178 0.000 0.714 311 K HN 0.091 nan 8.250 nan 0.000 0.438 312 D N 0.084 120.231 120.400 -0.422 0.000 2.097 312 D HA -0.148 4.491 4.640 -0.001 0.000 0.195 312 D C 2.029 178.184 176.300 -0.243 0.000 0.989 312 D CA 2.060 55.863 54.000 -0.328 0.000 0.827 312 D CB -0.448 40.209 40.800 -0.239 0.000 0.966 312 D HN 0.504 nan 8.370 nan 0.000 0.456 313 T N -0.896 113.541 114.554 -0.195 0.000 2.812 313 T HA -0.077 4.273 4.350 -0.001 0.000 0.264 313 T C 2.289 176.904 174.700 -0.142 0.000 1.042 313 T CA 0.919 62.938 62.100 -0.136 0.000 1.140 313 T CB -0.782 68.034 68.868 -0.087 0.000 0.870 313 T HN -0.056 nan 8.240 nan 0.000 0.445 314 V N 2.046 121.846 119.914 -0.190 0.000 2.287 314 V HA -0.119 4.001 4.120 -0.001 0.000 0.248 314 V C 2.817 178.857 176.094 -0.090 0.000 1.053 314 V CA 1.802 63.992 62.300 -0.184 0.000 1.027 314 V CB -0.790 30.869 31.823 -0.272 0.000 0.646 314 V HN 0.480 nan 8.190 nan 0.000 0.447 315 L N -0.295 120.857 121.223 -0.119 0.000 2.141 315 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 315 L C 2.536 179.359 176.870 -0.078 0.000 1.094 315 L CA 1.825 56.614 54.840 -0.084 0.000 0.763 315 L CB -0.527 41.411 42.059 -0.202 0.000 0.908 315 L HN 0.470 nan 8.230 nan 0.000 0.437 316 E N 0.237 120.372 120.200 -0.108 0.000 2.107 316 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 316 E C 2.256 178.804 176.600 -0.086 0.000 0.982 316 E CA 0.901 57.246 56.400 -0.092 0.000 0.809 316 E CB 0.205 29.843 29.700 -0.104 0.000 0.756 316 E HN 0.204 nan 8.360 nan 0.000 0.459 317 V N 1.588 121.445 119.914 -0.095 0.000 2.255 317 V HA -0.297 3.823 4.120 -0.001 0.000 0.247 317 V C 2.483 178.552 176.094 -0.042 0.000 1.051 317 V CA 1.736 63.958 62.300 -0.129 0.000 1.018 317 V CB -0.474 31.269 31.823 -0.133 0.000 0.641 317 V HN 0.368 nan 8.190 nan 0.000 0.445 318 L N -0.354 120.896 121.223 0.045 0.000 2.046 318 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 318 L C 2.587 179.525 176.870 0.113 0.000 1.077 318 L CA 1.664 56.593 54.840 0.148 0.000 0.747 318 L CB -0.675 41.439 42.059 0.092 0.000 0.896 318 L HN 0.285 nan 8.230 nan 0.000 0.432 319 K N 0.389 120.812 120.400 0.039 0.000 2.057 319 K HA -0.121 4.199 4.320 -0.001 0.000 0.207 319 K C 2.186 178.787 176.600 0.002 0.000 1.049 319 K CA 1.675 57.974 56.287 0.020 0.000 0.931 319 K CB -0.296 32.201 32.500 -0.005 0.000 0.714 319 K HN 0.068 nan 8.250 nan 0.000 0.440 320 S N -0.021 115.647 115.700 -0.053 0.000 2.368 320 S HA -0.074 4.395 4.470 -0.001 0.000 0.225 320 S C 1.654 176.186 174.600 -0.113 0.000 1.030 320 S CA 1.278 59.405 58.200 -0.122 0.000 0.999 320 S CB -0.455 62.613 63.200 -0.221 0.000 0.844 320 S HN 0.271 nan 8.310 nan 0.000 0.459 321 F N 1.475 121.401 119.950 -0.040 0.000 2.161 321 F HA -0.068 4.458 4.527 -0.001 0.000 0.300 321 F C 2.512 178.303 175.800 -0.015 0.000 1.089 321 F CA 1.135 59.121 58.000 -0.023 0.000 1.282 321 F CB -0.292 38.690 39.000 -0.031 0.000 1.010 321 F HN 0.033 nan 8.300 nan 0.000 0.485 322 R N 0.187 120.793 120.500 0.177 0.000 2.062 322 R HA -0.047 4.292 4.340 -0.001 0.000 0.226 322 R C 2.447 178.779 176.300 0.054 0.000 1.125 322 R CA 1.059 57.217 56.100 0.095 0.000 0.966 322 R CB -0.342 29.998 30.300 0.067 0.000 0.861 322 R HN 0.078 nan 8.270 nan 0.000 0.433 323 R N -0.093 120.425 120.500 0.030 0.000 2.091 323 R HA -0.109 4.230 4.340 -0.001 0.000 0.238 323 R C 1.835 178.143 176.300 0.013 0.000 1.136 323 R CA 1.700 57.806 56.100 0.009 0.000 0.959 323 R CB -0.392 29.901 30.300 -0.011 0.000 0.856 323 R HN 0.299 nan 8.270 nan 0.000 0.437 324 A N -0.564 122.266 122.820 0.016 0.000 2.070 324 A HA 0.018 4.337 4.320 -0.001 0.000 0.220 324 A C 1.478 179.093 177.584 0.051 0.000 1.159 324 A CA 1.559 53.610 52.037 0.024 0.000 0.656 324 A CB -0.256 18.752 19.000 0.013 0.000 0.800 324 A HN 0.664 nan 8.150 nan 0.000 0.453 325 G N -3.177 105.661 108.800 0.062 0.000 2.200 325 G HA2 0.280 4.239 3.960 -0.001 0.000 0.145 325 G HA3 0.280 4.239 3.960 -0.001 0.000 0.145 325 G C 0.155 175.092 174.900 0.061 0.000 1.021 325 G CA -0.019 45.113 45.100 0.054 0.000 0.720 325 G HN 1.371 nan 8.290 nan 0.000 0.494 326 A N 0.619 123.492 122.820 0.088 0.000 2.404 326 A HA 0.570 4.889 4.320 -0.001 0.000 0.273 326 A C 1.176 178.773 177.584 0.021 0.000 1.144 326 A CA 0.560 52.634 52.037 0.061 0.000 0.806 326 A CB 0.317 19.368 19.000 0.084 0.000 1.080 326 A HN 0.184 nan 8.150 nan 0.000 0.509 327 D N 1.713 122.111 120.400 -0.003 0.000 2.117 327 D HA 0.070 4.710 4.640 -0.001 0.000 0.198 327 D C 0.925 177.200 176.300 -0.042 0.000 0.982 327 D CA 1.996 55.985 54.000 -0.019 0.000 0.828 327 D CB 0.177 40.963 40.800 -0.023 0.000 0.967 327 D HN 0.666 nan 8.370 nan 0.000 0.464 328 A N 0.194 122.972 122.820 -0.069 0.000 2.413 328 A HA 0.581 4.901 4.320 -0.001 0.000 0.307 328 A C -0.946 176.538 177.584 -0.168 0.000 1.087 328 A CA -0.536 51.434 52.037 -0.112 0.000 0.750 328 A CB 2.271 21.197 19.000 -0.124 0.000 1.296 328 A HN -0.080 nan 8.150 nan 0.000 0.423 329 V N 1.002 120.780 119.914 -0.225 0.000 2.531 329 V HA 0.644 4.763 4.120 -0.001 0.000 0.301 329 V C 0.411 176.284 176.094 -0.369 0.000 1.034 329 V CA -0.448 61.629 62.300 -0.372 0.000 0.865 329 V CB 1.429 32.985 31.823 -0.445 0.000 0.995 329 V HN 1.294 nan 8.190 nan 0.000 0.424 330 A N 3.230 125.769 122.820 -0.467 0.000 2.354 330 A HA 0.729 5.048 4.320 -0.001 0.000 0.281 330 A C 0.175 177.429 177.584 -0.549 0.000 1.174 330 A CA -0.054 51.619 52.037 -0.607 0.000 0.828 330 A CB 0.629 19.019 19.000 -1.017 0.000 1.099 330 A HN 0.902 nan 8.150 nan 0.000 0.516 331 T N 1.593 115.929 114.554 -0.363 0.000 3.041 331 T HA 0.445 4.794 4.350 -0.001 0.000 0.321 331 T C -0.045 174.613 174.700 -0.070 0.000 1.184 331 T CA -0.364 61.672 62.100 -0.106 0.000 1.050 331 T CB 0.425 69.399 68.868 0.176 0.000 1.159 331 T HN 0.407 nan 8.240 nan 0.000 0.469 332 Y N 2.299 122.701 120.300 0.169 0.000 2.574 332 Y HA 0.099 4.648 4.550 -0.001 0.000 0.294 332 Y C 1.239 177.191 175.900 0.087 0.000 1.142 332 Y CA 0.668 58.769 58.100 0.002 0.000 1.314 332 Y CB -0.283 37.810 38.460 -0.612 0.000 0.991 332 Y HN 0.692 nan 8.280 nan 0.000 0.555 333 Y N -0.829 119.709 120.300 0.396 0.000 2.471 333 Y HA 0.220 4.769 4.550 -0.001 0.000 0.286 333 Y C 2.063 177.950 175.900 -0.021 0.000 1.188 333 Y CA -0.208 58.045 58.100 0.255 0.000 1.286 333 Y CB -0.508 38.155 38.460 0.338 0.000 1.072 333 Y HN 0.124 nan 8.280 nan 0.000 0.517 334 A N 0.430 123.249 122.820 -0.001 0.000 1.858 334 A HA -0.244 4.075 4.320 -0.001 0.000 0.216 334 A C 2.328 179.693 177.584 -0.365 0.000 1.190 334 A CA 1.935 53.861 52.037 -0.185 0.000 0.617 334 A CB -0.435 18.433 19.000 -0.221 0.000 0.827 334 A HN 0.403 nan 8.150 nan 0.000 0.443 335 K N -0.581 119.376 120.400 -0.738 0.000 2.057 335 K HA -0.225 4.094 4.320 -0.001 0.000 0.207 335 K C 2.018 178.370 176.600 -0.413 0.000 1.049 335 K CA 1.862 57.805 56.287 -0.572 0.000 0.931 335 K CB -0.138 31.957 32.500 -0.675 0.000 0.714 335 K HN 0.460 nan 8.250 nan 0.000 0.440 336 E N -0.001 119.963 120.200 -0.394 0.000 2.106 336 E HA -0.098 4.252 4.350 -0.001 0.000 0.192 336 E C 1.636 177.745 176.600 -0.819 0.000 0.984 336 E CA 1.199 57.212 56.400 -0.645 0.000 0.806 336 E CB -0.070 29.317 29.700 -0.521 0.000 0.750 336 E HN 0.426 nan 8.360 nan 0.000 0.458 337 A N 0.718 123.340 122.820 -0.331 0.000 1.873 337 A HA -0.068 4.251 4.320 -0.001 0.000 0.215 337 A C 2.406 179.991 177.584 0.002 0.000 1.186 337 A CA 1.817 53.858 52.037 0.007 0.000 0.616 337 A CB -0.960 18.112 19.000 0.119 0.000 0.823 337 A HN 0.364 nan 8.150 nan 0.000 0.442 338 A N -0.310 122.443 122.820 -0.113 0.000 1.933 338 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 338 A C 2.133 179.614 177.584 -0.171 0.000 1.175 338 A CA 2.033 54.026 52.037 -0.072 0.000 0.628 338 A CB -0.442 18.532 19.000 -0.043 0.000 0.814 338 A HN 0.564 nan 8.150 nan 0.000 0.444 339 K N -1.344 118.769 120.400 -0.479 0.000 2.026 339 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 339 K C 1.877 178.315 176.600 -0.270 0.000 1.048 339 K CA 1.488 57.284 56.287 -0.818 0.000 0.929 339 K CB -0.261 31.579 32.500 -1.099 0.000 0.713 339 K HN 0.635 nan 8.250 nan 0.000 0.439 340 W N 0.975 122.205 121.300 -0.117 0.000 2.338 340 W HA -0.146 4.514 4.660 -0.001 0.000 0.304 340 W C 2.082 178.663 176.519 0.103 0.000 1.212 340 W CA 0.829 58.197 57.345 0.038 0.000 1.264 340 W CB -0.809 28.713 29.460 0.103 0.000 1.142 340 W HN 0.188 nan 8.180 nan 0.000 0.512 341 M N -0.488 119.297 119.600 0.308 0.000 2.117 341 M HA -0.199 4.281 4.480 -0.001 0.000 0.262 341 M C 1.928 178.229 176.300 0.002 0.000 1.065 341 M CA 1.448 56.815 55.300 0.111 0.000 1.114 341 M CB -0.928 31.732 32.600 0.101 0.000 1.361 341 M HN -0.284 nan 8.290 nan 0.000 0.408 342 V N 0.115 120.048 119.914 0.032 0.000 2.379 342 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 342 V C 1.966 178.090 176.094 0.052 0.000 1.044 342 V CA 1.768 64.101 62.300 0.055 0.000 1.036 342 V CB -0.691 31.228 31.823 0.160 0.000 0.664 342 V HN 0.460 nan 8.190 nan 0.000 0.453 343 E N -0.008 120.227 120.200 0.058 0.000 2.118 343 E HA -0.288 4.061 4.350 -0.001 0.000 0.195 343 E C 1.939 178.569 176.600 0.050 0.000 0.992 343 E CA 1.677 58.123 56.400 0.077 0.000 0.804 343 E CB -0.145 29.623 29.700 0.113 0.000 0.741 343 E HN 0.693 nan 8.360 nan 0.000 0.458 344 D N -0.151 120.256 120.400 0.012 0.000 2.123 344 D HA -0.152 4.488 4.640 -0.001 0.000 0.200 344 D C 1.863 178.091 176.300 -0.120 0.000 0.976 344 D CA 0.841 54.791 54.000 -0.084 0.000 0.831 344 D CB 0.110 40.689 40.800 -0.369 0.000 0.974 344 D HN -0.013 nan 8.370 nan 0.000 0.469 345 M N 0.092 119.618 119.600 -0.123 0.000 2.229 345 M HA 0.028 4.507 4.480 -0.001 0.000 0.264 345 M C 1.614 177.894 176.300 -0.034 0.000 1.063 345 M CA 1.407 56.653 55.300 -0.089 0.000 1.114 345 M CB 0.099 32.656 32.600 -0.071 0.000 1.387 345 M HN -0.153 nan 8.290 nan 0.000 0.420 346 K N -0.924 119.473 120.400 -0.006 0.000 2.365 346 K HA 0.126 4.445 4.320 -0.001 0.000 0.197 346 K C 1.383 177.991 176.600 0.013 0.000 1.042 346 K CA 0.613 56.909 56.287 0.014 0.000 0.987 346 K CB 0.005 32.528 32.500 0.038 0.000 0.779 346 K HN 0.484 nan 8.250 nan 0.000 0.484 347 G N 0.112 108.917 108.800 0.008 0.000 3.387 347 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.195 347 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.195 347 G C 0.933 175.835 174.900 0.004 0.000 1.853 347 G CA 0.224 45.333 45.100 0.015 0.000 0.879 347 G HN 0.199 nan 8.290 nan 0.000 0.651 348 T N -1.268 113.289 114.554 0.006 0.000 3.086 348 T HA 0.208 4.557 4.350 -0.001 0.000 0.250 348 T C 0.556 175.251 174.700 -0.009 0.000 1.074 348 T CA 0.591 62.694 62.100 0.005 0.000 0.988 348 T CB 0.015 68.894 68.868 0.019 0.000 0.988 348 T HN 0.557 nan 8.240 nan 0.000 0.530 349 Q N 0.311 120.088 119.800 -0.040 0.000 2.453 349 Q HA -0.239 4.100 4.340 -0.001 0.000 0.330 349 Q C 1.279 177.252 176.000 -0.044 0.000 1.417 349 Q CA 0.661 56.415 55.803 -0.083 0.000 0.902 349 Q CB -2.163 26.536 28.738 -0.065 0.000 1.154 349 Q HN 0.762 nan 8.270 nan 0.000 0.395 350 K N 0.720 121.125 120.400 0.008 0.000 2.167 350 K HA 0.023 4.342 4.320 -0.001 0.000 0.203 350 K C 1.157 177.860 176.600 0.171 0.000 1.052 350 K CA 1.625 57.973 56.287 0.100 0.000 0.956 350 K CB -0.242 32.352 32.500 0.157 0.000 0.735 350 K HN 0.642 nan 8.250 nan 0.000 0.451 351 F N -1.142 118.798 119.950 -0.017 0.000 2.915 351 F HA 0.294 4.821 4.527 -0.001 0.000 0.347 351 F C 0.344 176.139 175.800 -0.007 0.000 1.104 351 F CA -0.014 57.974 58.000 -0.019 0.000 1.126 351 F CB 0.225 39.203 39.000 -0.036 0.000 1.145 351 F HN -0.032 nan 8.300 nan 0.000 0.541 352 T N -0.517 113.745 114.554 -0.488 0.000 2.932 352 T HA 0.729 5.078 4.350 -0.001 0.000 0.289 352 T C -0.735 173.864 174.700 -0.169 0.000 1.039 352 T CA -0.313 61.565 62.100 -0.371 0.000 1.024 352 T CB 2.734 71.284 68.868 -0.530 0.000 1.090 352 T HN 0.559 nan 8.240 nan 0.000 0.496 353 E N 0.186 120.326 120.200 -0.100 0.000 2.445 353 E HA 0.626 4.975 4.350 -0.001 0.000 0.279 353 E C -3.062 173.520 176.600 -0.029 0.000 1.018 353 E CA -2.114 54.254 56.400 -0.054 0.000 0.816 353 E CB 0.449 30.132 29.700 -0.028 0.000 1.356 353 E HN 0.446 nan 8.360 nan 0.000 0.462 354 P HA 0.263 nan 4.420 nan 0.000 0.275 354 P C -0.511 176.812 177.300 0.038 0.000 1.228 354 P CA -0.414 62.698 63.100 0.021 0.000 0.786 354 P CB 0.520 32.242 31.700 0.037 0.000 0.927 355 C N 1.414 120.746 119.300 0.053 0.000 3.213 355 C HA 0.943 5.403 4.460 -0.001 0.000 0.319 355 C C -1.051 174.026 174.990 0.144 0.000 1.386 355 C CA -0.857 58.190 59.018 0.049 0.000 1.494 355 C CB 0.913 28.643 27.740 -0.016 0.000 1.905 355 C HN 0.772 nan 8.230 nan 0.000 0.456 356 Y N 0.000 120.298 120.300 -0.004 0.000 2.660 356 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 356 Y CA 0.000 58.098 58.100 -0.004 0.000 1.940 356 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 356 Y HN 0.000 nan 8.280 nan 0.000 0.758