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 2e0x_1_A DATA FIRST_RESID 29 DATA SEQUENCE APPVSYGVEE DVFHPVRAKQ GXVASVDATA TQVGVDILKE GGNAVDAAVA DATA SEQUENCE VGYALAVTHP QAGNLGGGGF XLIRSKNGNT TAIDFREXAP AKATRDXFLD DATA SEQUENCE DQGNPDSKKS LTSHLASGTP GTVAGFSLAL DKYGTXPLNK VVQPAFKLAR DATA SEQUENCE DGFIVNDALA DDLKTYGSEV LPNHENSKAI FWKEGEPLKK GDTLVQANLA DATA SEQUENCE KSLEXIAENG PDEFYKGTIA EQIAQEXQKN GGLITKEDLA AYKAVERTPI DATA SEQUENCE SGDYRGYQVY SXPPPSSGGI HIVQILNILE NFDXKKYGFG SADAXQIXAE DATA SEQUENCE AEKYAYADRS EYLGDPDFVK VPWQALTNKA YAKSIADQID INKAKPSSEI DATA SEQUENCE RPGKLAPYE 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.618 177.584 0.057 0.000 1.274 29 A CA 0.000 52.062 52.037 0.042 0.000 0.836 29 A CB 0.000 19.090 19.000 0.150 0.000 0.831 30 P HA 0.671 nan 4.420 nan 0.000 0.279 30 P C -2.517 174.819 177.300 0.060 0.000 1.282 30 P CA -0.945 62.180 63.100 0.041 0.000 0.788 30 P CB -0.568 31.149 31.700 0.028 0.000 1.139 31 P HA 0.080 nan 4.420 nan 0.000 0.267 31 P C -0.336 176.987 177.300 0.037 0.000 1.200 31 P CA -0.009 63.123 63.100 0.053 0.000 0.772 31 P CB 0.305 32.033 31.700 0.046 0.000 0.855 32 V N 1.525 121.455 119.914 0.026 0.000 2.785 32 V HA 0.297 4.412 4.120 -0.007 0.000 0.300 32 V C 0.783 176.816 176.094 -0.103 0.000 1.062 32 V CA -0.105 62.152 62.300 -0.071 0.000 1.029 32 V CB 1.425 33.153 31.823 -0.158 0.000 1.024 32 V HN 0.731 nan 8.190 nan 0.000 0.477 33 S N 1.351 116.959 115.700 -0.153 0.000 2.478 33 S HA 0.494 4.960 4.470 -0.007 0.000 0.312 33 S C -0.037 174.456 174.600 -0.178 0.000 1.094 33 S CA -0.496 57.652 58.200 -0.086 0.000 1.081 33 S CB 0.580 63.772 63.200 -0.014 0.000 1.007 33 S HN 0.548 nan 8.310 nan 0.000 0.475 34 Y N 3.479 123.809 120.300 0.049 0.000 2.490 34 Y HA 0.394 4.940 4.550 -0.007 0.000 0.285 34 Y C 1.511 177.444 175.900 0.055 0.000 1.117 34 Y CA 0.678 58.808 58.100 0.049 0.000 1.262 34 Y CB 0.403 38.890 38.460 0.045 0.000 1.043 34 Y HN 0.955 nan 8.280 nan 0.000 0.553 35 G N 0.058 108.967 108.800 0.181 0.000 2.535 35 G HA2 0.286 4.241 3.960 -0.007 0.000 0.662 35 G HA3 0.286 4.241 3.960 -0.007 0.000 0.662 35 G C -1.502 173.482 174.900 0.140 0.000 1.417 35 G CA -0.720 44.470 45.100 0.149 0.000 0.866 35 G HN 0.404 nan 8.290 nan 0.000 0.647 36 V N -0.928 119.066 119.914 0.134 0.000 3.102 36 V HA 0.858 4.973 4.120 -0.007 0.000 0.312 36 V C 1.402 177.586 176.094 0.150 0.000 1.135 36 V CA 0.179 62.545 62.300 0.110 0.000 1.022 36 V CB 1.846 33.717 31.823 0.080 0.000 1.056 36 V HN 1.317 nan 8.190 nan 0.000 0.436 37 E N -0.045 120.208 120.200 0.088 0.000 2.331 37 E HA -0.233 4.113 4.350 -0.007 0.000 0.199 37 E C 1.100 177.809 176.600 0.181 0.000 1.008 37 E CA 1.875 58.319 56.400 0.073 0.000 0.843 37 E CB -0.014 29.675 29.700 -0.019 0.000 0.761 37 E HN 0.844 nan 8.360 nan 0.000 0.507 38 E N 1.129 121.403 120.200 0.124 0.000 2.481 38 E HA 0.020 4.366 4.350 -0.007 0.000 0.195 38 E C -0.290 176.339 176.600 0.048 0.000 1.047 38 E CA 0.319 56.765 56.400 0.076 0.000 0.867 38 E CB 0.150 29.875 29.700 0.042 0.000 0.858 38 E HN 0.302 nan 8.360 nan 0.000 0.513 39 D N -0.593 119.847 120.400 0.066 0.000 2.344 39 D HA -0.004 4.632 4.640 -0.007 0.000 0.244 39 D C 1.277 177.386 176.300 -0.319 0.000 1.134 39 D CA -0.106 53.842 54.000 -0.085 0.000 0.930 39 D CB 1.702 42.468 40.800 -0.055 0.000 1.175 39 D HN -0.200 nan 8.370 nan 0.000 0.437 40 V N 0.597 120.290 119.914 -0.369 0.000 2.379 40 V HA -0.091 4.025 4.120 -0.007 0.000 0.245 40 V C 0.551 176.079 176.094 -0.945 0.000 1.044 40 V CA 1.180 63.097 62.300 -0.639 0.000 1.036 40 V CB -0.308 31.085 31.823 -0.716 0.000 0.664 40 V HN 0.339 nan 8.190 nan 0.000 0.453 41 F N -0.045 119.677 119.950 -0.379 0.000 2.444 41 F HA 0.568 5.090 4.527 -0.008 0.000 0.342 41 F C 0.134 175.732 175.800 -0.337 0.000 1.121 41 F CA -0.854 56.960 58.000 -0.310 0.000 0.997 41 F CB 0.810 39.712 39.000 -0.162 0.000 1.130 41 F HN 0.040 nan 8.300 nan 0.000 0.454 42 H N 2.790 121.948 119.070 0.147 0.000 2.511 42 H HA 0.374 4.925 4.556 -0.007 0.000 0.328 42 H C -2.087 173.292 175.328 0.085 0.000 1.044 42 H CA -2.096 54.004 56.048 0.086 0.000 1.212 42 H CB 1.180 30.970 29.762 0.046 0.000 1.428 42 H HN 0.393 nan 8.280 nan 0.000 0.483 43 P HA 0.024 nan 4.420 nan 0.000 0.269 43 P C -0.105 177.260 177.300 0.109 0.000 1.215 43 P CA -0.484 62.691 63.100 0.126 0.000 0.780 43 P CB 0.764 32.532 31.700 0.114 0.000 0.898 44 V N 3.725 123.686 119.914 0.078 0.000 2.740 44 V HA 0.120 4.235 4.120 -0.007 0.000 0.303 44 V C 0.812 176.936 176.094 0.051 0.000 1.054 44 V CA 0.181 62.514 62.300 0.056 0.000 1.106 44 V CB -0.010 31.838 31.823 0.042 0.000 0.957 44 V HN 0.462 nan 8.190 nan 0.000 0.486 45 R N 2.756 123.278 120.500 0.037 0.000 2.670 45 R HA 0.874 5.209 4.340 -0.007 0.000 0.289 45 R C -0.575 175.735 176.300 0.017 0.000 0.965 45 R CA -0.457 55.660 56.100 0.030 0.000 0.899 45 R CB 2.065 32.379 30.300 0.022 0.000 1.173 45 R HN 0.836 nan 8.270 nan 0.000 0.456 46 A N 1.443 124.272 122.820 0.014 0.000 2.606 46 A HA 0.458 4.774 4.320 -0.007 0.000 0.293 46 A C -0.239 177.345 177.584 0.001 0.000 1.082 46 A CA -0.635 51.406 52.037 0.007 0.000 0.685 46 A CB 1.739 20.744 19.000 0.008 0.000 1.284 46 A HN 0.653 nan 8.150 nan 0.000 0.408 47 K N -0.373 120.025 120.400 -0.004 0.000 2.335 47 K HA 0.099 4.415 4.320 -0.007 0.000 0.195 47 K C 1.437 178.033 176.600 -0.008 0.000 1.058 47 K CA 0.876 57.157 56.287 -0.009 0.000 0.988 47 K CB 0.411 32.904 32.500 -0.011 0.000 0.880 47 K HN 0.733 nan 8.250 nan 0.000 0.513 48 Q N -0.748 119.050 119.800 -0.004 0.000 2.627 48 Q HA 0.193 4.529 4.340 -0.007 0.000 0.201 48 Q C 0.753 176.753 176.000 -0.001 0.000 0.912 48 Q CA 0.219 56.020 55.803 -0.004 0.000 0.877 48 Q CB 0.760 29.496 28.738 -0.004 0.000 1.125 48 Q HN 0.154 nan 8.270 nan 0.000 0.637 52 A N 2.960 125.777 122.820 -0.005 0.000 2.343 52 A HA 1.041 5.357 4.320 -0.007 0.000 0.308 52 A C -0.259 177.314 177.584 -0.018 0.000 1.092 52 A CA 0.135 52.168 52.037 -0.008 0.000 0.751 52 A CB 1.798 20.798 19.000 -0.001 0.000 1.203 52 A HN 1.848 nan 8.150 nan 0.000 0.452 53 S N 0.780 116.461 115.700 -0.032 0.000 2.615 53 S HA 0.407 4.873 4.470 -0.007 0.000 0.269 53 S C 0.175 174.724 174.600 -0.085 0.000 1.161 53 S CA 0.185 58.353 58.200 -0.054 0.000 0.817 53 S CB 1.015 64.181 63.200 -0.056 0.000 1.131 53 S HN 1.475 nan 8.310 nan 0.000 0.467 54 V N 0.620 120.448 119.914 -0.144 0.000 3.305 54 V HA 0.157 4.273 4.120 -0.007 0.000 0.269 54 V C 0.062 176.027 176.094 -0.216 0.000 1.157 54 V CA 2.136 64.311 62.300 -0.209 0.000 1.157 54 V CB -1.003 30.596 31.823 -0.372 0.000 0.772 54 V HN 0.887 nan 8.190 nan 0.000 0.498 55 D N -1.951 118.345 120.400 -0.173 0.000 2.696 55 D HA 0.570 5.205 4.640 -0.007 0.000 0.251 55 D C 0.781 177.035 176.300 -0.076 0.000 1.188 55 D CA 0.326 54.252 54.000 -0.125 0.000 0.876 55 D CB 1.962 42.677 40.800 -0.142 0.000 1.334 55 D HN 0.041 nan 8.370 nan 0.000 0.540 56 A N 2.598 125.389 122.820 -0.048 0.000 1.892 56 A HA -0.183 4.133 4.320 -0.007 0.000 0.218 56 A C 1.965 179.525 177.584 -0.041 0.000 1.188 56 A CA 2.164 54.181 52.037 -0.032 0.000 0.631 56 A CB -0.892 18.102 19.000 -0.011 0.000 0.822 56 A HN 0.652 nan 8.150 nan 0.000 0.447 57 T N 0.169 114.686 114.554 -0.060 0.000 2.708 57 T HA -0.034 4.312 4.350 -0.007 0.000 0.266 57 T C 2.231 176.887 174.700 -0.073 0.000 1.037 57 T CA 1.766 63.821 62.100 -0.076 0.000 1.146 57 T CB -0.507 68.277 68.868 -0.141 0.000 0.865 57 T HN 0.628 nan 8.240 nan 0.000 0.435 58 A N 1.060 123.829 122.820 -0.085 0.000 1.933 58 A HA -0.123 4.192 4.320 -0.007 0.000 0.218 58 A C 2.553 180.112 177.584 -0.042 0.000 1.175 58 A CA 2.066 54.068 52.037 -0.060 0.000 0.628 58 A CB -1.230 17.736 19.000 -0.057 0.000 0.814 58 A HN 0.465 nan 8.150 nan 0.000 0.444 59 T N 0.125 114.653 114.554 -0.043 0.000 2.708 59 T HA -0.186 4.159 4.350 -0.007 0.000 0.266 59 T C 2.061 176.748 174.700 -0.022 0.000 1.037 59 T CA 1.858 63.940 62.100 -0.030 0.000 1.146 59 T CB -0.280 68.571 68.868 -0.028 0.000 0.865 59 T HN 0.659 nan 8.240 nan 0.000 0.435 60 Q N 0.183 119.969 119.800 -0.022 0.000 2.124 60 Q HA -0.053 4.283 4.340 -0.007 0.000 0.202 60 Q C 2.508 178.500 176.000 -0.013 0.000 0.977 60 Q CA 0.959 56.753 55.803 -0.015 0.000 0.850 60 Q CB -0.353 28.378 28.738 -0.013 0.000 0.901 60 Q HN 0.319 nan 8.270 nan 0.000 0.429 61 V N 0.549 120.452 119.914 -0.018 0.000 2.287 61 V HA -0.238 3.877 4.120 -0.007 0.000 0.248 61 V C 2.209 178.295 176.094 -0.012 0.000 1.053 61 V CA 2.095 64.388 62.300 -0.012 0.000 1.027 61 V CB -1.117 30.699 31.823 -0.011 0.000 0.646 61 V HN 0.563 nan 8.190 nan 0.000 0.447 62 G N -0.535 108.254 108.800 -0.017 0.000 2.418 62 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.217 62 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.217 62 G C 1.679 176.570 174.900 -0.015 0.000 1.158 62 G CA 1.171 46.259 45.100 -0.020 0.000 0.771 62 G HN 0.378 nan 8.290 nan 0.000 0.545 63 V N 1.480 121.387 119.914 -0.011 0.000 2.343 63 V HA -0.164 3.951 4.120 -0.007 0.000 0.247 63 V C 2.577 178.668 176.094 -0.006 0.000 1.051 63 V CA 2.198 64.493 62.300 -0.008 0.000 1.036 63 V CB -0.434 31.386 31.823 -0.005 0.000 0.654 63 V HN 0.270 nan 8.190 nan 0.000 0.451 64 D N -0.047 120.350 120.400 -0.006 0.000 2.144 64 D HA -0.130 4.506 4.640 -0.007 0.000 0.199 64 D C 2.115 178.412 176.300 -0.004 0.000 0.984 64 D CA 1.063 55.061 54.000 -0.003 0.000 0.834 64 D CB -0.193 40.606 40.800 -0.001 0.000 0.955 64 D HN 0.264 nan 8.370 nan 0.000 0.465 65 I N 0.782 121.347 120.570 -0.007 0.000 2.163 65 I HA -0.213 3.952 4.170 -0.007 0.000 0.243 65 I C 2.516 178.627 176.117 -0.009 0.000 1.085 65 I CA 0.827 62.121 61.300 -0.010 0.000 1.347 65 I CB -0.974 37.017 38.000 -0.015 0.000 1.044 65 I HN 0.077 nan 8.210 nan 0.000 0.408 66 L N 0.264 121.482 121.223 -0.009 0.000 2.046 66 L HA -0.229 4.106 4.340 -0.007 0.000 0.208 66 L C 2.555 179.422 176.870 -0.005 0.000 1.077 66 L CA 1.409 56.245 54.840 -0.007 0.000 0.747 66 L CB -0.654 41.401 42.059 -0.007 0.000 0.896 66 L HN 0.201 nan 8.230 nan 0.000 0.432 67 K N 0.255 120.653 120.400 -0.004 0.000 2.113 67 K HA -0.217 4.098 4.320 -0.007 0.000 0.208 67 K C 1.812 178.411 176.600 -0.002 0.000 1.047 67 K CA 1.616 57.901 56.287 -0.003 0.000 0.928 67 K CB -0.115 32.383 32.500 -0.002 0.000 0.716 67 K HN 0.367 nan 8.250 nan 0.000 0.446 68 E N -1.038 119.160 120.200 -0.003 0.000 2.502 68 E HA -0.010 4.335 4.350 -0.007 0.000 0.194 68 E C 0.750 177.348 176.600 -0.003 0.000 1.062 68 E CA 0.375 56.774 56.400 -0.003 0.000 0.867 68 E CB 0.473 30.171 29.700 -0.003 0.000 0.888 68 E HN 0.521 nan 8.360 nan 0.000 0.510 69 G N 0.513 109.311 108.800 -0.003 0.000 2.184 69 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.206 69 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.206 69 G C 0.477 175.375 174.900 -0.003 0.000 0.995 69 G CA -0.450 44.648 45.100 -0.003 0.000 0.651 69 G HN 0.460 nan 8.290 nan 0.000 0.511 70 G N 0.423 109.220 108.800 -0.005 0.000 2.544 70 G HA2 0.499 4.454 3.960 -0.007 0.000 0.242 70 G HA3 0.499 4.454 3.960 -0.007 0.000 0.242 70 G C 0.461 175.358 174.900 -0.004 0.000 1.247 70 G CA 0.523 45.620 45.100 -0.006 0.000 0.840 70 G HN 0.921 nan 8.290 nan 0.000 0.578 71 N N -0.144 118.556 118.700 -0.000 0.000 2.476 71 N HA 0.425 5.160 4.740 -0.007 0.000 0.287 71 N C 1.395 176.903 175.510 -0.004 0.000 1.262 71 N CA -0.010 53.041 53.050 0.002 0.000 0.980 71 N CB 0.696 39.191 38.487 0.012 0.000 1.163 71 N HN 0.420 nan 8.380 nan 0.000 0.592 72 A N -0.173 122.644 122.820 -0.005 0.000 1.933 72 A HA -0.065 4.251 4.320 -0.007 0.000 0.218 72 A C 2.169 179.742 177.584 -0.018 0.000 1.175 72 A CA 1.772 53.801 52.037 -0.013 0.000 0.628 72 A CB -1.071 17.919 19.000 -0.016 0.000 0.814 72 A HN 0.430 nan 8.150 nan 0.000 0.444 73 V N 0.578 120.489 119.914 -0.005 0.000 2.358 73 V HA -0.239 3.877 4.120 -0.007 0.000 0.246 73 V C 2.201 178.278 176.094 -0.029 0.000 1.047 73 V CA 2.235 64.534 62.300 -0.002 0.000 1.035 73 V CB -0.777 31.081 31.823 0.057 0.000 0.658 73 V HN 0.515 nan 8.190 nan 0.000 0.452 74 D N 0.574 120.964 120.400 -0.016 0.000 2.104 74 D HA -0.179 4.457 4.640 -0.007 0.000 0.194 74 D C 2.219 178.490 176.300 -0.048 0.000 0.994 74 D CA 1.873 55.857 54.000 -0.027 0.000 0.830 74 D CB -0.293 40.498 40.800 -0.014 0.000 0.959 74 D HN 0.458 nan 8.370 nan 0.000 0.452 75 A N 1.065 123.860 122.820 -0.042 0.000 1.898 75 A HA 0.004 4.320 4.320 -0.007 0.000 0.216 75 A C 2.338 179.877 177.584 -0.076 0.000 1.181 75 A CA 2.104 54.113 52.037 -0.046 0.000 0.620 75 A CB -0.656 18.326 19.000 -0.030 0.000 0.819 75 A HN 0.236 nan 8.150 nan 0.000 0.442 76 A N -0.446 122.319 122.820 -0.092 0.000 1.908 76 A HA -0.043 4.273 4.320 -0.007 0.000 0.218 76 A C 2.230 179.628 177.584 -0.311 0.000 1.181 76 A CA 1.918 53.870 52.037 -0.141 0.000 0.627 76 A CB -0.939 18.001 19.000 -0.101 0.000 0.818 76 A HN 0.394 nan 8.150 nan 0.000 0.445 77 V N -0.233 119.476 119.914 -0.341 0.000 2.307 77 V HA -0.226 3.890 4.120 -0.007 0.000 0.245 77 V C 3.061 179.022 176.094 -0.222 0.000 1.045 77 V CA 1.867 63.856 62.300 -0.518 0.000 1.024 77 V CB -1.274 30.390 31.823 -0.265 0.000 0.651 77 V HN 0.622 nan 8.190 nan 0.000 0.449 78 A N -0.168 122.598 122.820 -0.089 0.000 1.908 78 A HA -0.180 4.136 4.320 -0.007 0.000 0.218 78 A C 2.393 179.981 177.584 0.006 0.000 1.181 78 A CA 2.218 54.252 52.037 -0.004 0.000 0.627 78 A CB -0.709 18.280 19.000 -0.018 0.000 0.818 78 A HN 0.345 nan 8.150 nan 0.000 0.445 79 V N -0.210 119.671 119.914 -0.055 0.000 2.358 79 V HA -0.155 3.960 4.120 -0.007 0.000 0.246 79 V C 2.812 178.898 176.094 -0.013 0.000 1.047 79 V CA 1.889 64.168 62.300 -0.034 0.000 1.035 79 V CB -1.407 30.389 31.823 -0.045 0.000 0.658 79 V HN 0.618 nan 8.190 nan 0.000 0.452 80 G N -1.636 107.105 108.800 -0.097 0.000 2.418 80 G HA2 -0.277 3.678 3.960 -0.007 0.000 0.217 80 G HA3 -0.277 3.678 3.960 -0.007 0.000 0.217 80 G C 1.504 176.480 174.900 0.126 0.000 1.158 80 G CA 0.890 46.002 45.100 0.020 0.000 0.771 80 G HN 0.520 nan 8.290 nan 0.000 0.545 81 Y N 1.121 121.470 120.300 0.082 0.000 2.200 81 Y HA 0.061 4.606 4.550 -0.007 0.000 0.290 81 Y C 3.175 179.124 175.900 0.082 0.000 1.137 81 Y CA 0.898 59.071 58.100 0.122 0.000 1.163 81 Y CB -0.133 38.375 38.460 0.080 0.000 0.988 81 Y HN 0.267 nan 8.280 nan 0.000 0.518 82 A N 0.221 123.148 122.820 0.179 0.000 1.883 82 A HA -0.215 4.100 4.320 -0.007 0.000 0.217 82 A C 2.169 179.783 177.584 0.049 0.000 1.186 82 A CA 1.867 53.952 52.037 0.080 0.000 0.624 82 A CB -1.174 17.839 19.000 0.020 0.000 0.822 82 A HN 0.488 nan 8.150 nan 0.000 0.444 83 L N -0.800 120.461 121.223 0.063 0.000 2.131 83 L HA -0.173 4.163 4.340 -0.007 0.000 0.210 83 L C 2.970 179.914 176.870 0.123 0.000 1.092 83 L CA 0.817 55.708 54.840 0.086 0.000 0.759 83 L CB -0.486 41.632 42.059 0.098 0.000 0.903 83 L HN 0.445 nan 8.230 nan 0.000 0.435 84 A N -0.607 122.284 122.820 0.118 0.000 2.076 84 A HA -0.103 4.212 4.320 -0.007 0.000 0.220 84 A C 2.183 179.861 177.584 0.157 0.000 1.160 84 A CA 1.715 53.822 52.037 0.117 0.000 0.653 84 A CB -0.406 18.649 19.000 0.091 0.000 0.801 84 A HN 0.258 nan 8.150 nan 0.000 0.455 85 V N -0.974 119.030 119.914 0.151 0.000 2.627 85 V HA -0.077 4.038 4.120 -0.007 0.000 0.239 85 V C 2.678 178.877 176.094 0.175 0.000 1.077 85 V CA 1.905 64.315 62.300 0.183 0.000 1.103 85 V CB -0.728 31.184 31.823 0.148 0.000 0.802 85 V HN 0.709 nan 8.190 nan 0.000 0.482 86 T N -2.575 111.938 114.554 -0.068 0.000 3.067 86 T HA -0.046 4.300 4.350 -0.007 0.000 0.257 86 T C 0.961 175.714 174.700 0.088 0.000 1.105 86 T CA 1.035 62.938 62.100 -0.328 0.000 1.104 86 T CB -0.251 68.278 68.868 -0.566 0.000 0.925 86 T HN 0.499 nan 8.240 nan 0.000 0.498 87 H N 1.682 120.772 119.070 0.033 0.000 2.535 87 H HA 0.373 4.925 4.556 -0.008 0.000 0.232 87 H C -2.118 173.248 175.328 0.063 0.000 1.405 87 H CA -2.148 53.930 56.048 0.050 0.000 1.224 87 H CB 1.033 30.802 29.762 0.012 0.000 1.763 87 H HN 0.031 nan 8.280 nan 0.000 0.529 88 P HA -0.182 nan 4.420 nan 0.000 0.226 88 P C 1.005 178.192 177.300 -0.188 0.000 1.146 88 P CA 0.858 63.949 63.100 -0.015 0.000 0.773 88 P CB 0.555 32.304 31.700 0.081 0.000 0.772 89 Q N 0.013 119.599 119.800 -0.357 0.000 2.152 89 Q HA -0.110 4.226 4.340 -0.007 0.000 0.206 89 Q C 2.043 177.868 176.000 -0.292 0.000 0.985 89 Q CA 2.674 58.242 55.803 -0.392 0.000 0.863 89 Q CB -0.574 27.817 28.738 -0.580 0.000 0.904 89 Q HN 0.366 nan 8.270 nan 0.000 0.422 90 A N -1.279 121.387 122.820 -0.257 0.000 1.806 90 A HA 0.381 4.696 4.320 -0.007 0.000 0.193 90 A C 1.052 178.652 177.584 0.027 0.000 1.883 90 A CA 0.172 52.166 52.037 -0.071 0.000 1.434 90 A CB -0.433 18.573 19.000 0.011 0.000 1.505 90 A HN 0.284 nan 8.150 nan 0.000 0.364 91 G N 1.139 110.009 108.800 0.117 0.000 2.432 91 G HA2 0.419 4.375 3.960 -0.007 0.000 0.239 91 G HA3 0.419 4.375 3.960 -0.007 0.000 0.239 91 G C -0.368 174.563 174.900 0.052 0.000 1.291 91 G CA 0.651 45.823 45.100 0.120 0.000 0.863 91 G HN 1.159 nan 8.290 nan 0.000 0.560 92 N N -0.297 118.416 118.700 0.021 0.000 2.935 92 N HA 0.217 4.953 4.740 -0.007 0.000 0.248 92 N C -0.026 175.424 175.510 -0.100 0.000 1.276 92 N CA -0.917 52.120 53.050 -0.021 0.000 0.906 92 N CB 0.919 39.378 38.487 -0.046 0.000 1.564 92 N HN 0.211 nan 8.380 nan 0.000 0.500 93 L N -0.487 120.693 121.223 -0.071 0.000 2.556 93 L HA 0.425 4.761 4.340 -0.007 0.000 0.226 93 L C 1.599 178.387 176.870 -0.138 0.000 1.089 93 L CA 0.501 55.241 54.840 -0.167 0.000 0.864 93 L CB 0.192 42.253 42.059 0.003 0.000 1.067 93 L HN 0.909 nan 8.230 nan 0.000 0.477 94 G N -0.136 108.659 108.800 -0.007 0.000 3.371 94 G HA2 0.402 4.358 3.960 -0.007 0.000 0.248 94 G HA3 0.402 4.358 3.960 -0.007 0.000 0.248 94 G C 0.464 175.353 174.900 -0.018 0.000 1.161 94 G CA 0.499 45.634 45.100 0.058 0.000 0.796 94 G HN 0.363 nan 8.290 nan 0.000 0.539 95 G N -1.046 107.703 108.800 -0.086 0.000 3.302 95 G HA2 0.726 4.681 3.960 -0.007 0.000 0.170 95 G HA3 0.726 4.681 3.960 -0.007 0.000 0.170 95 G C -0.164 174.662 174.900 -0.125 0.000 1.119 95 G CA -0.072 44.970 45.100 -0.095 0.000 0.826 95 G HN 0.774 nan 8.290 nan 0.000 0.646 96 G N -2.922 105.799 108.800 -0.131 0.000 2.548 96 G HA2 0.735 4.691 3.960 -0.007 0.000 0.301 96 G HA3 0.735 4.691 3.960 -0.007 0.000 0.301 96 G C -0.486 174.200 174.900 -0.356 0.000 1.349 96 G CA 0.426 45.449 45.100 -0.128 0.000 0.792 96 G HN 1.902 nan 8.290 nan 0.000 0.481 97 G N -1.923 106.340 108.800 -0.894 0.000 2.356 97 G HA2 0.609 4.565 3.960 -0.007 0.000 0.281 97 G HA3 0.609 4.565 3.960 -0.007 0.000 0.281 97 G C -1.886 171.927 174.900 -1.811 0.000 1.246 97 G CA -0.462 43.870 45.100 -1.281 0.000 0.889 97 G HN 0.815 nan 8.290 nan 0.000 0.486 101 I N 3.179 123.688 120.570 -0.102 0.000 2.436 101 I HA 0.587 4.753 4.170 -0.007 0.000 0.289 101 I C -0.496 175.487 176.117 -0.224 0.000 1.010 101 I CA -0.597 60.598 61.300 -0.175 0.000 1.098 101 I CB 2.021 39.832 38.000 -0.314 0.000 1.266 101 I HN 0.500 nan 8.210 nan 0.000 0.434 102 R N 4.408 124.796 120.500 -0.186 0.000 2.409 102 R HA 0.538 4.873 4.340 -0.007 0.000 0.313 102 R C -0.902 175.306 176.300 -0.153 0.000 0.953 102 R CA -0.295 55.683 56.100 -0.202 0.000 0.849 102 R CB 1.435 31.616 30.300 -0.198 0.000 1.171 102 R HN 0.701 nan 8.270 nan 0.000 0.458 103 S N 2.987 118.594 115.700 -0.154 0.000 2.617 103 S HA 0.051 4.517 4.470 -0.007 0.000 0.269 103 S C 0.990 175.554 174.600 -0.061 0.000 1.292 103 S CA -0.743 57.402 58.200 -0.092 0.000 1.010 103 S CB 1.451 64.612 63.200 -0.065 0.000 0.944 103 S HN 0.734 nan 8.310 nan 0.000 0.536 104 K N 1.867 122.247 120.400 -0.033 0.000 2.173 104 K HA -0.231 4.084 4.320 -0.007 0.000 0.207 104 K C 0.998 177.587 176.600 -0.018 0.000 1.046 104 K CA 1.964 58.239 56.287 -0.020 0.000 0.929 104 K CB -0.594 31.900 32.500 -0.009 0.000 0.720 104 K HN 0.627 nan 8.250 nan 0.000 0.453 105 N N 0.533 119.223 118.700 -0.016 0.000 2.461 105 N HA 0.004 4.740 4.740 -0.007 0.000 0.188 105 N C 1.030 176.528 175.510 -0.020 0.000 1.134 105 N CA 0.936 53.980 53.050 -0.011 0.000 0.878 105 N CB 0.388 38.875 38.487 -0.000 0.000 0.972 105 N HN 0.544 nan 8.380 nan 0.000 0.456 106 G N -0.217 108.557 108.800 -0.042 0.000 2.157 106 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.239 106 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.239 106 G C -0.768 174.075 174.900 -0.095 0.000 0.982 106 G CA -0.159 44.904 45.100 -0.061 0.000 0.650 106 G HN 0.575 nan 8.290 nan 0.000 0.527 107 N N 1.308 119.955 118.700 -0.089 0.000 2.430 107 N HA 0.468 5.204 4.740 -0.007 0.000 0.265 107 N C -0.394 175.003 175.510 -0.189 0.000 1.100 107 N CA 0.354 53.344 53.050 -0.101 0.000 0.961 107 N CB 0.893 39.353 38.487 -0.044 0.000 1.075 107 N HN 0.137 nan 8.380 nan 0.000 0.478 108 T N 1.082 115.490 114.554 -0.244 0.000 2.779 108 T HA 0.356 4.702 4.350 -0.007 0.000 0.280 108 T C -0.027 174.547 174.700 -0.210 0.000 0.987 108 T CA -0.485 61.417 62.100 -0.331 0.000 0.966 108 T CB 1.635 70.089 68.868 -0.690 0.000 0.933 108 T HN 0.326 nan 8.240 nan 0.000 0.442 109 T N 1.294 115.729 114.554 -0.198 0.000 2.901 109 T HA 0.775 5.120 4.350 -0.007 0.000 0.293 109 T C -1.461 173.188 174.700 -0.085 0.000 1.084 109 T CA -0.582 61.446 62.100 -0.120 0.000 1.008 109 T CB 1.305 70.114 68.868 -0.098 0.000 1.170 109 T HN 0.764 nan 8.240 nan 0.000 0.509 110 A N 2.960 125.758 122.820 -0.037 0.000 2.355 110 A HA 0.766 5.081 4.320 -0.007 0.000 0.317 110 A C -1.085 176.534 177.584 0.059 0.000 1.094 110 A CA -0.674 51.355 52.037 -0.012 0.000 0.764 110 A CB 0.785 19.740 19.000 -0.075 0.000 1.230 110 A HN 0.656 nan 8.150 nan 0.000 0.448 111 I N 2.478 123.136 120.570 0.147 0.000 2.362 111 I HA 0.286 4.452 4.170 -0.007 0.000 0.289 111 I C -0.738 175.574 176.117 0.325 0.000 0.994 111 I CA -0.484 60.971 61.300 0.257 0.000 1.158 111 I CB 1.424 39.641 38.000 0.362 0.000 1.315 111 I HN 0.684 nan 8.210 nan 0.000 0.451 112 D N 7.271 127.828 120.400 0.262 0.000 2.396 112 D HA 0.267 4.903 4.640 -0.007 0.000 0.225 112 D C -0.236 176.281 176.300 0.361 0.000 1.121 112 D CA -0.418 53.755 54.000 0.289 0.000 0.853 112 D CB 0.393 41.285 40.800 0.153 0.000 1.043 112 D HN 0.370 nan 8.370 nan 0.000 0.500 113 F N 1.937 122.042 119.950 0.258 0.000 2.881 113 F HA 0.474 4.997 4.527 -0.007 0.000 0.343 113 F C 0.371 176.251 175.800 0.132 0.000 1.233 113 F CA -1.334 56.789 58.000 0.205 0.000 1.262 113 F CB -0.191 38.858 39.000 0.083 0.000 0.980 113 F HN 0.030 nan 8.300 nan 0.000 0.506 114 R N 2.068 122.585 120.500 0.029 0.000 2.679 114 R HA 0.171 4.506 4.340 -0.007 0.000 0.268 114 R C 0.217 176.625 176.300 0.181 0.000 1.044 114 R CA 0.118 56.189 56.100 -0.048 0.000 1.105 114 R CB 0.424 30.735 30.300 0.019 0.000 0.989 114 R HN 0.451 nan 8.270 nan 0.000 0.447 118 P HA 0.403 nan 4.420 nan 0.000 0.268 118 P C 1.229 178.572 177.300 0.071 0.000 1.208 118 P CA 0.449 63.601 63.100 0.087 0.000 0.777 118 P CB 0.755 32.495 31.700 0.067 0.000 0.875 119 A N 2.398 125.263 122.820 0.074 0.000 1.978 119 A HA -0.222 4.094 4.320 -0.007 0.000 0.220 119 A C 1.737 179.347 177.584 0.042 0.000 1.170 119 A CA 1.664 53.739 52.037 0.064 0.000 0.636 119 A CB -0.781 18.256 19.000 0.061 0.000 0.810 119 A HN 0.513 nan 8.150 nan 0.000 0.448 120 K N -0.115 120.303 120.400 0.030 0.000 2.487 120 K HA 0.340 4.655 4.320 -0.007 0.000 0.192 120 K C 0.598 177.191 176.600 -0.012 0.000 1.027 120 K CA 0.380 56.673 56.287 0.010 0.000 1.054 120 K CB -0.091 32.413 32.500 0.007 0.000 0.824 120 K HN 0.477 nan 8.250 nan 0.000 0.510 121 A N 1.165 123.979 122.820 -0.010 0.000 2.462 121 A HA 0.238 4.554 4.320 -0.007 0.000 0.243 121 A C 0.284 177.834 177.584 -0.056 0.000 1.076 121 A CA 0.061 52.069 52.037 -0.048 0.000 0.773 121 A CB 0.046 19.030 19.000 -0.027 0.000 1.010 121 A HN 0.298 nan 8.150 nan 0.000 0.493 122 T N -0.677 113.814 114.554 -0.105 0.000 2.900 122 T HA 0.488 4.833 4.350 -0.007 0.000 0.295 122 T C 0.900 175.540 174.700 -0.101 0.000 1.044 122 T CA -0.715 61.335 62.100 -0.083 0.000 0.995 122 T CB 1.538 70.361 68.868 -0.074 0.000 1.072 122 T HN 0.701 nan 8.240 nan 0.000 0.473 123 R N 0.552 121.020 120.500 -0.053 0.000 2.113 123 R HA -0.128 4.208 4.340 -0.007 0.000 0.244 123 R C -0.131 176.144 176.300 -0.041 0.000 1.142 123 R CA 1.884 57.964 56.100 -0.034 0.000 0.953 123 R CB -0.231 30.063 30.300 -0.009 0.000 0.860 123 R HN 0.725 nan 8.270 nan 0.000 0.438 127 L N 2.507 123.799 121.223 0.116 0.000 2.326 127 L HA 0.384 4.719 4.340 -0.007 0.000 0.278 127 L C 0.400 177.304 176.870 0.056 0.000 1.092 127 L CA -0.642 54.244 54.840 0.077 0.000 0.810 127 L CB 0.619 42.705 42.059 0.045 0.000 1.153 127 L HN 0.067 nan 8.230 nan 0.000 0.439 128 D N 0.497 120.927 120.400 0.050 0.000 2.440 128 D HA -0.013 4.623 4.640 -0.007 0.000 0.269 128 D C 0.603 176.918 176.300 0.024 0.000 1.249 128 D CA -0.474 53.548 54.000 0.037 0.000 1.055 128 D CB 0.449 41.270 40.800 0.034 0.000 1.104 128 D HN 0.381 nan 8.370 nan 0.000 0.561 129 D N -1.222 119.190 120.400 0.019 0.000 2.170 129 D HA -0.171 4.465 4.640 -0.007 0.000 0.193 129 D C 1.532 177.839 176.300 0.012 0.000 1.004 129 D CA 1.408 55.416 54.000 0.013 0.000 0.860 129 D CB -0.014 40.792 40.800 0.011 0.000 0.931 129 D HN 0.339 nan 8.370 nan 0.000 0.448 130 Q N -1.235 118.574 119.800 0.014 0.000 2.319 130 Q HA 0.275 4.611 4.340 -0.007 0.000 0.202 130 Q C 1.307 177.315 176.000 0.013 0.000 0.896 130 Q CA 0.608 56.418 55.803 0.012 0.000 0.942 130 Q CB 0.889 29.633 28.738 0.011 0.000 1.083 130 Q HN 0.344 nan 8.270 nan 0.000 0.510 131 G N 1.602 110.412 108.800 0.017 0.000 2.143 131 G HA2 -0.207 3.749 3.960 -0.007 0.000 0.249 131 G HA3 -0.207 3.749 3.960 -0.007 0.000 0.249 131 G C -0.070 174.844 174.900 0.024 0.000 0.981 131 G CA -0.106 45.005 45.100 0.019 0.000 0.665 131 G HN 0.264 nan 8.290 nan 0.000 0.528 132 N N 1.190 119.906 118.700 0.026 0.000 2.430 132 N HA 0.501 5.237 4.740 -0.007 0.000 0.292 132 N C -2.753 172.781 175.510 0.040 0.000 1.051 132 N CA -1.532 51.534 53.050 0.027 0.000 0.917 132 N CB 1.531 40.029 38.487 0.019 0.000 1.164 132 N HN -0.008 nan 8.380 nan 0.000 0.484 133 P HA -0.041 nan 4.420 nan 0.000 0.264 133 P C -0.459 176.868 177.300 0.044 0.000 1.183 133 P CA 0.315 63.450 63.100 0.058 0.000 0.763 133 P CB 0.470 32.191 31.700 0.035 0.000 0.807 134 D N 1.777 122.217 120.400 0.067 0.000 2.454 134 D HA 0.080 4.715 4.640 -0.007 0.000 0.225 134 D C 1.018 177.316 176.300 -0.002 0.000 1.081 134 D CA -0.223 53.804 54.000 0.046 0.000 0.864 134 D CB 0.585 41.434 40.800 0.082 0.000 1.040 134 D HN 0.186 nan 8.370 nan 0.000 0.517 135 S N 3.899 119.581 115.700 -0.031 0.000 2.382 135 S HA -0.155 4.311 4.470 -0.007 0.000 0.228 135 S C 1.620 176.169 174.600 -0.085 0.000 1.027 135 S CA 0.587 58.742 58.200 -0.075 0.000 0.991 135 S CB 0.004 63.172 63.200 -0.055 0.000 0.823 135 S HN 0.362 nan 8.310 nan 0.000 0.469 136 K N 1.389 121.765 120.400 -0.039 0.000 2.148 136 K HA 0.053 4.369 4.320 -0.007 0.000 0.204 136 K C 2.178 178.768 176.600 -0.017 0.000 1.050 136 K CA 0.982 57.254 56.287 -0.026 0.000 0.942 136 K CB -0.261 32.238 32.500 -0.002 0.000 0.724 136 K HN 0.460 nan 8.250 nan 0.000 0.446 137 K N 1.160 121.567 120.400 0.011 0.000 2.097 137 K HA -0.091 4.224 4.320 -0.007 0.000 0.206 137 K C 1.862 178.470 176.600 0.012 0.000 1.049 137 K CA 1.662 58.005 56.287 0.094 0.000 0.933 137 K CB 0.061 32.700 32.500 0.231 0.000 0.717 137 K HN 0.111 nan 8.250 nan 0.000 0.442 138 S N -0.694 114.810 115.700 -0.326 0.000 2.593 138 S HA 0.107 4.573 4.470 -0.007 0.000 0.217 138 S C 1.418 175.815 174.600 -0.339 0.000 0.966 138 S CA -0.020 57.739 58.200 -0.735 0.000 0.914 138 S CB 0.131 62.493 63.200 -1.396 0.000 0.776 138 S HN 0.234 nan 8.310 nan 0.000 0.523 139 L N 0.571 121.686 121.223 -0.180 0.000 2.663 139 L HA 0.224 4.559 4.340 -0.007 0.000 0.218 139 L C 2.036 178.865 176.870 -0.068 0.000 1.043 139 L CA 0.967 55.737 54.840 -0.116 0.000 0.876 139 L CB 0.187 42.188 42.059 -0.097 0.000 1.263 139 L HN 0.491 nan 8.230 nan 0.000 0.486 140 T N -4.055 110.477 114.554 -0.037 0.000 3.043 140 T HA 0.180 4.526 4.350 -0.007 0.000 0.272 140 T C 0.600 175.311 174.700 0.019 0.000 0.990 140 T CA 0.082 62.178 62.100 -0.006 0.000 0.897 140 T CB 0.195 69.072 68.868 0.015 0.000 1.111 140 T HN 0.159 nan 8.240 nan 0.000 0.529 141 S N 0.165 115.884 115.700 0.031 0.000 2.745 141 S HA 0.433 4.899 4.470 -0.007 0.000 0.292 141 S C 0.619 175.244 174.600 0.041 0.000 1.133 141 S CA -0.468 57.786 58.200 0.089 0.000 0.998 141 S CB 0.900 64.186 63.200 0.143 0.000 1.087 141 S HN 0.234 nan 8.310 nan 0.000 0.551 142 H N 0.234 119.335 119.070 0.052 0.000 2.521 142 H HA 0.194 4.746 4.556 -0.007 0.000 0.286 142 H C 1.342 176.708 175.328 0.063 0.000 1.034 142 H CA 1.436 57.504 56.048 0.034 0.000 1.278 142 H CB -0.431 29.342 29.762 0.019 0.000 1.386 142 H HN 0.421 nan 8.280 nan 0.000 0.567 143 L N -0.434 120.913 121.223 0.206 0.000 2.376 143 L HA -0.009 4.327 4.340 -0.007 0.000 0.219 143 L C 2.415 179.467 176.870 0.304 0.000 1.133 143 L CA 0.529 55.501 54.840 0.219 0.000 0.816 143 L CB -0.300 41.901 42.059 0.236 0.000 0.933 143 L HN 0.310 nan 8.230 nan 0.000 0.449 144 A N -0.742 122.198 122.820 0.200 0.000 2.121 144 A HA -0.037 4.279 4.320 -0.007 0.000 0.218 144 A C 1.319 178.948 177.584 0.074 0.000 1.154 144 A CA 0.620 52.715 52.037 0.096 0.000 0.679 144 A CB -0.241 18.745 19.000 -0.024 0.000 0.795 144 A HN 0.324 nan 8.150 nan 0.000 0.458 145 S N -0.101 115.643 115.700 0.074 0.000 2.499 145 S HA 0.519 4.985 4.470 -0.007 0.000 0.279 145 S C 0.493 175.139 174.600 0.076 0.000 1.219 145 S CA -0.225 58.002 58.200 0.045 0.000 1.062 145 S CB 1.443 64.657 63.200 0.022 0.000 0.978 145 S HN 0.566 nan 8.310 nan 0.000 0.489 146 G N 1.300 110.137 108.800 0.061 0.000 2.477 146 G HA2 0.454 4.410 3.960 -0.007 0.000 0.304 146 G HA3 0.454 4.410 3.960 -0.007 0.000 0.304 146 G C -0.420 174.530 174.900 0.083 0.000 1.175 146 G CA -0.637 44.511 45.100 0.081 0.000 0.907 146 G HN 0.569 nan 8.290 nan 0.000 0.509 147 T N 3.097 117.727 114.554 0.127 0.000 2.784 147 T HA 0.272 4.617 4.350 -0.007 0.000 0.291 147 T C -2.169 172.543 174.700 0.018 0.000 0.942 147 T CA -0.256 61.929 62.100 0.141 0.000 1.161 147 T CB 0.954 69.983 68.868 0.268 0.000 0.885 147 T HN 0.204 nan 8.240 nan 0.000 0.534 148 P HA 0.246 nan 4.420 nan 0.000 0.271 148 P C 0.754 177.790 177.300 -0.440 0.000 1.216 148 P CA -0.134 62.892 63.100 -0.124 0.000 0.771 148 P CB 0.626 32.351 31.700 0.042 0.000 0.864 149 G N 1.240 109.777 108.800 -0.440 0.000 3.062 149 G HA2 -0.038 3.917 3.960 -0.007 0.000 0.228 149 G HA3 -0.038 3.917 3.960 -0.007 0.000 0.228 149 G C 1.134 175.928 174.900 -0.177 0.000 1.094 149 G CA 0.159 44.957 45.100 -0.503 0.000 0.782 149 G HN 0.343 nan 8.290 nan 0.000 0.541 150 T N 1.298 115.672 114.554 -0.299 0.000 2.652 150 T HA -0.163 4.182 4.350 -0.007 0.000 0.267 150 T C 2.569 176.725 174.700 -0.907 0.000 1.039 150 T CA 1.661 63.368 62.100 -0.655 0.000 1.153 150 T CB -0.231 68.245 68.868 -0.653 0.000 0.863 150 T HN 0.034 nan 8.240 nan 0.000 0.428 151 V N 1.580 121.101 119.914 -0.654 0.000 2.407 151 V HA -0.172 3.943 4.120 -0.007 0.000 0.248 151 V C 2.829 178.887 176.094 -0.061 0.000 1.055 151 V CA 1.665 63.758 62.300 -0.345 0.000 1.049 151 V CB -1.206 30.366 31.823 -0.420 0.000 0.662 151 V HN 0.541 nan 8.190 nan 0.000 0.455 152 A N 0.532 123.365 122.820 0.022 0.000 1.877 152 A HA -0.095 4.220 4.320 -0.007 0.000 0.216 152 A C 2.431 179.990 177.584 -0.043 0.000 1.186 152 A CA 2.013 54.048 52.037 -0.003 0.000 0.620 152 A CB -1.244 17.715 19.000 -0.069 0.000 0.822 152 A HN 0.518 nan 8.150 nan 0.000 0.443 153 G N -1.317 107.357 108.800 -0.210 0.000 2.402 153 G HA2 -0.107 3.849 3.960 -0.007 0.000 0.216 153 G HA3 -0.107 3.849 3.960 -0.007 0.000 0.216 153 G C 1.317 176.065 174.900 -0.253 0.000 1.162 153 G CA 0.988 45.891 45.100 -0.329 0.000 0.777 153 G HN 0.350 nan 8.290 nan 0.000 0.539 154 F N 1.759 121.414 119.950 -0.492 0.000 2.171 154 F HA -0.004 4.518 4.527 -0.008 0.000 0.300 154 F C 2.976 178.738 175.800 -0.064 0.000 1.090 154 F CA 0.904 58.749 58.000 -0.258 0.000 1.293 154 F CB -0.824 38.051 39.000 -0.209 0.000 1.013 154 F HN 0.117 nan 8.300 nan 0.000 0.486 155 S N 0.063 115.859 115.700 0.160 0.000 2.395 155 S HA -0.054 4.412 4.470 -0.007 0.000 0.225 155 S C 2.218 176.865 174.600 0.078 0.000 1.027 155 S CA 0.286 58.560 58.200 0.123 0.000 0.965 155 S CB -0.398 62.875 63.200 0.123 0.000 0.812 155 S HN 0.331 nan 8.310 nan 0.000 0.482 156 L N 1.397 122.660 121.223 0.067 0.000 1.989 156 L HA -0.190 4.145 4.340 -0.007 0.000 0.211 156 L C 2.486 179.406 176.870 0.083 0.000 1.071 156 L CA 1.691 56.568 54.840 0.060 0.000 0.749 156 L CB -0.625 41.480 42.059 0.077 0.000 0.890 156 L HN 0.347 nan 8.230 nan 0.000 0.431 157 A N -0.289 122.614 122.820 0.139 0.000 1.865 157 A HA -0.273 4.043 4.320 -0.007 0.000 0.217 157 A C 2.168 179.842 177.584 0.150 0.000 1.191 157 A CA 2.069 54.233 52.037 0.211 0.000 0.623 157 A CB -1.013 18.100 19.000 0.189 0.000 0.826 157 A HN 0.475 nan 8.150 nan 0.000 0.444 158 L N -0.058 121.221 121.223 0.094 0.000 2.046 158 L HA -0.179 4.156 4.340 -0.007 0.000 0.208 158 L C 1.685 178.570 176.870 0.025 0.000 1.077 158 L CA 2.454 57.328 54.840 0.058 0.000 0.747 158 L CB -0.540 41.550 42.059 0.051 0.000 0.896 158 L HN 0.357 nan 8.230 nan 0.000 0.432 159 D N -0.752 119.653 120.400 0.009 0.000 2.144 159 D HA -0.195 4.441 4.640 -0.007 0.000 0.200 159 D C 2.124 178.369 176.300 -0.092 0.000 0.978 159 D CA 1.285 55.268 54.000 -0.028 0.000 0.833 159 D CB 0.024 40.812 40.800 -0.021 0.000 0.961 159 D HN 0.358 nan 8.370 nan 0.000 0.470 160 K N -1.058 119.239 120.400 -0.171 0.000 2.166 160 K HA -0.039 4.277 4.320 -0.007 0.000 0.201 160 K C 0.973 177.266 176.600 -0.511 0.000 1.052 160 K CA 0.693 56.722 56.287 -0.428 0.000 0.969 160 K CB 0.220 32.315 32.500 -0.674 0.000 0.761 160 K HN 0.089 nan 8.250 nan 0.000 0.459 161 Y N -0.748 119.556 120.300 0.008 0.000 2.453 161 Y HA 0.349 4.894 4.550 -0.007 0.000 0.247 161 Y C 0.953 176.851 175.900 -0.003 0.000 1.124 161 Y CA -0.327 57.774 58.100 0.002 0.000 1.243 161 Y CB 0.747 39.210 38.460 0.005 0.000 1.213 161 Y HN 0.017 nan 8.280 nan 0.000 0.523 162 G N 0.228 109.092 108.800 0.106 0.000 2.557 162 G HA2 0.480 4.436 3.960 -0.007 0.000 0.292 162 G HA3 0.480 4.436 3.960 -0.007 0.000 0.292 162 G C -0.028 174.891 174.900 0.030 0.000 1.237 162 G CA 0.065 45.200 45.100 0.059 0.000 0.978 162 G HN 0.093 nan 8.290 nan 0.000 0.498 166 L N 2.331 123.532 121.223 -0.037 0.000 2.042 166 L HA -0.223 4.113 4.340 -0.007 0.000 0.210 166 L C 2.095 178.896 176.870 -0.116 0.000 1.076 166 L CA 3.006 57.806 54.840 -0.066 0.000 0.749 166 L CB -0.978 41.056 42.059 -0.042 0.000 0.893 166 L HN 0.705 nan 8.230 nan 0.000 0.432 167 N N -1.019 117.624 118.700 -0.095 0.000 2.137 167 N HA -0.272 4.464 4.740 -0.007 0.000 0.190 167 N C 1.648 177.097 175.510 -0.100 0.000 1.017 167 N CA 1.937 54.920 53.050 -0.111 0.000 0.859 167 N CB -0.454 37.977 38.487 -0.092 0.000 1.002 167 N HN 0.374 nan 8.380 nan 0.000 0.428 168 K N -0.042 120.315 120.400 -0.073 0.000 2.103 168 K HA -0.019 4.297 4.320 -0.007 0.000 0.204 168 K C 2.070 178.637 176.600 -0.055 0.000 1.052 168 K CA 1.468 57.724 56.287 -0.052 0.000 0.945 168 K CB -0.097 32.382 32.500 -0.035 0.000 0.722 168 K HN 0.353 nan 8.250 nan 0.000 0.443 169 V N -1.911 117.958 119.914 -0.075 0.000 2.871 169 V HA -0.054 4.062 4.120 -0.007 0.000 0.256 169 V C 1.896 177.922 176.094 -0.114 0.000 1.082 169 V CA 0.873 63.129 62.300 -0.073 0.000 1.105 169 V CB -0.188 31.599 31.823 -0.060 0.000 0.713 169 V HN -0.075 nan 8.190 nan 0.000 0.473 170 V N 0.248 120.034 119.914 -0.214 0.000 2.878 170 V HA -0.103 4.012 4.120 -0.007 0.000 0.250 170 V C 2.594 178.651 176.094 -0.062 0.000 1.075 170 V CA 1.660 63.780 62.300 -0.300 0.000 1.096 170 V CB -0.096 31.428 31.823 -0.498 0.000 0.724 170 V HN 0.611 nan 8.190 nan 0.000 0.467 171 Q N 1.051 120.837 119.800 -0.023 0.000 2.112 171 Q HA -0.188 4.148 4.340 -0.007 0.000 0.206 171 Q C -0.203 175.883 176.000 0.143 0.000 0.987 171 Q CA 2.564 58.418 55.803 0.084 0.000 0.858 171 Q CB -1.426 27.339 28.738 0.044 0.000 0.905 171 Q HN 0.447 nan 8.270 nan 0.000 0.420 172 P HA -0.136 nan 4.420 nan 0.000 0.215 172 P C 0.780 178.126 177.300 0.076 0.000 1.157 172 P CA 2.169 65.308 63.100 0.065 0.000 0.868 172 P CB -0.383 31.338 31.700 0.035 0.000 0.788 173 A N -0.944 121.936 122.820 0.100 0.000 1.908 173 A HA -0.225 4.091 4.320 -0.007 0.000 0.218 173 A C 2.131 179.803 177.584 0.147 0.000 1.181 173 A CA 1.543 53.657 52.037 0.129 0.000 0.627 173 A CB -1.904 17.218 19.000 0.203 0.000 0.818 173 A HN 0.160 nan 8.150 nan 0.000 0.445 174 F N 0.892 120.865 119.950 0.038 0.000 2.065 174 F HA -0.223 4.299 4.527 -0.007 0.000 0.298 174 F C 2.084 177.913 175.800 0.048 0.000 1.112 174 F CA 2.362 60.384 58.000 0.037 0.000 1.212 174 F CB -0.376 38.627 39.000 0.006 0.000 0.975 174 F HN 0.152 nan 8.300 nan 0.000 0.476 175 K N 0.272 120.583 120.400 -0.149 0.000 2.057 175 K HA -0.151 4.165 4.320 -0.007 0.000 0.207 175 K C 2.116 178.626 176.600 -0.149 0.000 1.049 175 K CA 1.886 58.036 56.287 -0.228 0.000 0.931 175 K CB -0.467 32.018 32.500 -0.025 0.000 0.714 175 K HN 0.342 nan 8.250 nan 0.000 0.440 176 L N 0.281 121.485 121.223 -0.033 0.000 2.083 176 L HA -0.215 4.120 4.340 -0.007 0.000 0.209 176 L C 2.491 179.431 176.870 0.117 0.000 1.083 176 L CA 1.198 56.080 54.840 0.069 0.000 0.752 176 L CB -0.485 41.602 42.059 0.047 0.000 0.899 176 L HN 0.237 nan 8.230 nan 0.000 0.433 177 A N -0.131 122.703 122.820 0.024 0.000 1.872 177 A HA -0.204 4.112 4.320 -0.007 0.000 0.214 177 A C 2.457 179.986 177.584 -0.091 0.000 1.187 177 A CA 1.546 53.595 52.037 0.020 0.000 0.614 177 A CB -0.495 18.524 19.000 0.033 0.000 0.826 177 A HN 0.323 nan 8.150 nan 0.000 0.442 178 R N -0.517 119.817 120.500 -0.278 0.000 2.066 178 R HA -0.133 4.203 4.340 -0.007 0.000 0.232 178 R C 0.985 177.184 176.300 -0.168 0.000 1.131 178 R CA 1.845 57.766 56.100 -0.299 0.000 0.955 178 R CB -0.243 29.681 30.300 -0.625 0.000 0.851 178 R HN 0.414 nan 8.270 nan 0.000 0.432 179 D N -0.720 119.593 120.400 -0.145 0.000 2.305 179 D HA 0.141 4.777 4.640 -0.007 0.000 0.206 179 D C 0.768 177.048 176.300 -0.033 0.000 0.974 179 D CA 1.140 55.097 54.000 -0.072 0.000 0.871 179 D CB 0.396 41.165 40.800 -0.052 0.000 0.947 179 D HN 0.495 nan 8.370 nan 0.000 0.516 180 G N 0.649 109.448 108.800 -0.002 0.000 2.746 180 G HA2 0.005 3.960 3.960 -0.007 0.000 0.685 180 G HA3 0.005 3.960 3.960 -0.007 0.000 0.685 180 G C -0.539 174.432 174.900 0.119 0.000 1.350 180 G CA -0.438 44.658 45.100 -0.006 0.000 0.837 180 G HN 0.264 nan 8.290 nan 0.000 0.564 181 F N -1.575 118.373 119.950 -0.004 0.000 2.643 181 F HA 0.820 5.342 4.527 -0.008 0.000 0.314 181 F C -0.147 175.661 175.800 0.014 0.000 1.096 181 F CA -2.055 55.950 58.000 0.008 0.000 0.953 181 F CB 1.079 40.091 39.000 0.021 0.000 1.345 181 F HN 0.524 nan 8.300 nan 0.000 0.468 182 I N 3.162 123.822 120.570 0.150 0.000 2.496 182 I HA 0.167 4.332 4.170 -0.007 0.000 0.285 182 I C 0.215 176.400 176.117 0.114 0.000 1.080 182 I CA -0.571 60.760 61.300 0.051 0.000 1.404 182 I CB 1.019 39.063 38.000 0.074 0.000 1.403 182 I HN 0.436 nan 8.210 nan 0.000 0.539 183 V N 7.995 127.902 119.914 -0.013 0.000 2.585 183 V HA -0.019 4.096 4.120 -0.007 0.000 0.296 183 V C 0.650 176.802 176.094 0.095 0.000 1.035 183 V CA -0.291 62.042 62.300 0.056 0.000 1.084 183 V CB 0.383 32.195 31.823 -0.018 0.000 0.953 183 V HN 0.923 nan 8.190 nan 0.000 0.483 184 N N 3.400 122.186 118.700 0.142 0.000 2.566 184 N HA 0.227 4.963 4.740 -0.007 0.000 0.299 184 N C 0.604 176.161 175.510 0.079 0.000 1.277 184 N CA -0.734 52.378 53.050 0.103 0.000 0.965 184 N CB 0.382 38.937 38.487 0.114 0.000 1.142 184 N HN 0.434 nan 8.380 nan 0.000 0.596 185 D N -0.545 119.893 120.400 0.064 0.000 2.097 185 D HA -0.150 4.486 4.640 -0.007 0.000 0.195 185 D C 1.664 178.004 176.300 0.068 0.000 0.989 185 D CA 1.954 55.986 54.000 0.052 0.000 0.827 185 D CB -0.348 40.478 40.800 0.043 0.000 0.966 185 D HN 0.670 nan 8.370 nan 0.000 0.456 186 A N 1.211 124.082 122.820 0.086 0.000 1.865 186 A HA -0.176 4.139 4.320 -0.007 0.000 0.217 186 A C 2.205 179.863 177.584 0.123 0.000 1.191 186 A CA 1.178 53.280 52.037 0.108 0.000 0.623 186 A CB -0.814 18.260 19.000 0.124 0.000 0.826 186 A HN 0.232 nan 8.150 nan 0.000 0.444 187 L N -0.367 120.940 121.223 0.140 0.000 2.056 187 L HA 0.008 4.344 4.340 -0.007 0.000 0.207 187 L C 2.671 179.596 176.870 0.091 0.000 1.078 187 L CA 2.147 57.071 54.840 0.140 0.000 0.749 187 L CB -0.895 41.291 42.059 0.212 0.000 0.901 187 L HN 0.358 nan 8.230 nan 0.000 0.433 188 A N -0.485 122.375 122.820 0.067 0.000 1.865 188 A HA -0.250 4.066 4.320 -0.007 0.000 0.217 188 A C 2.001 179.591 177.584 0.011 0.000 1.191 188 A CA 2.090 54.137 52.037 0.017 0.000 0.623 188 A CB -0.975 18.027 19.000 0.004 0.000 0.826 188 A HN 0.543 nan 8.150 nan 0.000 0.444 189 D N 0.059 120.480 120.400 0.035 0.000 2.117 189 D HA -0.108 4.528 4.640 -0.007 0.000 0.197 189 D C 1.396 177.735 176.300 0.064 0.000 0.987 189 D CA 1.344 55.364 54.000 0.034 0.000 0.829 189 D CB -0.438 40.390 40.800 0.048 0.000 0.961 189 D HN 0.386 nan 8.370 nan 0.000 0.460 190 D N 0.186 120.657 120.400 0.117 0.000 2.117 190 D HA -0.059 4.577 4.640 -0.007 0.000 0.198 190 D C 2.383 178.776 176.300 0.154 0.000 0.982 190 D CA 0.277 54.401 54.000 0.206 0.000 0.828 190 D CB -0.221 40.669 40.800 0.150 0.000 0.967 190 D HN 0.209 nan 8.370 nan 0.000 0.464 191 L N 0.574 121.847 121.223 0.084 0.000 2.042 191 L HA -0.189 4.147 4.340 -0.007 0.000 0.210 191 L C 2.498 179.417 176.870 0.082 0.000 1.076 191 L CA 1.241 56.131 54.840 0.084 0.000 0.749 191 L CB -0.266 41.804 42.059 0.018 0.000 0.893 191 L HN -0.017 nan 8.230 nan 0.000 0.432 192 K N -0.904 119.493 120.400 -0.005 0.000 2.062 192 K HA -0.122 4.194 4.320 -0.007 0.000 0.205 192 K C 1.989 178.583 176.600 -0.010 0.000 1.051 192 K CA 1.649 57.921 56.287 -0.026 0.000 0.941 192 K CB 0.094 32.555 32.500 -0.065 0.000 0.719 192 K HN 0.223 nan 8.250 nan 0.000 0.440 193 T N -0.549 113.958 114.554 -0.078 0.000 2.781 193 T HA -0.041 4.305 4.350 -0.007 0.000 0.252 193 T C 1.442 175.933 174.700 -0.350 0.000 1.039 193 T CA 1.166 63.097 62.100 -0.281 0.000 1.147 193 T CB -0.261 68.319 68.868 -0.482 0.000 0.865 193 T HN 0.201 nan 8.240 nan 0.000 0.423 194 Y N 0.805 121.122 120.300 0.027 0.000 2.389 194 Y HA 0.330 4.875 4.550 -0.008 0.000 0.292 194 Y C 2.743 178.658 175.900 0.024 0.000 1.117 194 Y CA 0.078 58.184 58.100 0.010 0.000 1.195 194 Y CB -0.905 37.544 38.460 -0.019 0.000 1.076 194 Y HN 0.243 nan 8.280 nan 0.000 0.548 195 G N -0.343 108.579 108.800 0.204 0.000 2.440 195 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.218 195 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.218 195 G C 1.847 176.889 174.900 0.237 0.000 1.154 195 G CA 1.433 46.656 45.100 0.206 0.000 0.767 195 G HN 0.347 nan 8.290 nan 0.000 0.552 196 S N 0.652 116.547 115.700 0.325 0.000 2.383 196 S HA -0.093 4.373 4.470 -0.007 0.000 0.229 196 S C 2.187 176.817 174.600 0.050 0.000 1.030 196 S CA 1.247 59.613 58.200 0.277 0.000 1.002 196 S CB -0.165 63.191 63.200 0.259 0.000 0.829 196 S HN 0.432 nan 8.310 nan 0.000 0.467 197 E N 0.634 120.858 120.200 0.040 0.000 2.204 197 E HA -0.070 4.275 4.350 -0.007 0.000 0.194 197 E C 2.048 178.632 176.600 -0.027 0.000 0.989 197 E CA 1.312 57.714 56.400 0.003 0.000 0.824 197 E CB -0.102 29.612 29.700 0.023 0.000 0.756 197 E HN 0.665 nan 8.360 nan 0.000 0.477 198 V N -3.747 116.147 119.914 -0.034 0.000 3.350 198 V HA 0.130 4.245 4.120 -0.007 0.000 0.246 198 V C 2.088 178.157 176.094 -0.042 0.000 1.363 198 V CA -0.078 62.206 62.300 -0.026 0.000 1.162 198 V CB -0.385 31.439 31.823 0.001 0.000 0.947 198 V HN -0.005 nan 8.190 nan 0.000 0.454 199 L N 1.122 122.259 121.223 -0.144 0.000 2.049 199 L HA 0.122 4.457 4.340 -0.007 0.000 0.203 199 L C 0.039 176.695 176.870 -0.357 0.000 1.074 199 L CA 1.815 56.539 54.840 -0.192 0.000 0.749 199 L CB -1.527 40.419 42.059 -0.188 0.000 0.907 199 L HN 0.316 nan 8.230 nan 0.000 0.439 200 P HA -0.090 nan 4.420 nan 0.000 0.233 200 P C 0.679 177.748 177.300 -0.386 0.000 1.167 200 P CA 1.031 63.684 63.100 -0.744 0.000 0.770 200 P CB -0.135 30.929 31.700 -1.060 0.000 0.837 201 N N -0.381 118.116 118.700 -0.338 0.000 2.520 201 N HA -0.095 4.640 4.740 -0.007 0.000 0.185 201 N C -0.060 175.135 175.510 -0.526 0.000 1.068 201 N CA 0.817 53.629 53.050 -0.396 0.000 0.911 201 N CB -0.438 37.779 38.487 -0.449 0.000 0.961 201 N HN 0.462 nan 8.380 nan 0.000 0.446 202 H N -0.427 118.577 119.070 -0.110 0.000 2.589 202 H HA 0.223 4.774 4.556 -0.008 0.000 0.335 202 H C 0.677 175.973 175.328 -0.055 0.000 1.019 202 H CA -0.596 55.419 56.048 -0.055 0.000 1.213 202 H CB 1.751 31.496 29.762 -0.029 0.000 1.472 202 H HN -0.077 nan 8.280 nan 0.000 0.508 203 E N 2.405 122.644 120.200 0.065 0.000 2.082 203 E HA -0.358 3.988 4.350 -0.007 0.000 0.215 203 E C 1.499 178.126 176.600 0.045 0.000 1.048 203 E CA 2.319 58.739 56.400 0.034 0.000 0.869 203 E CB -0.035 29.685 29.700 0.034 0.000 0.773 203 E HN 0.839 nan 8.360 nan 0.000 0.466 204 N N -0.233 118.505 118.700 0.063 0.000 2.244 204 N HA -0.110 4.625 4.740 -0.007 0.000 0.183 204 N C 1.836 177.383 175.510 0.061 0.000 1.016 204 N CA 1.351 54.429 53.050 0.047 0.000 0.866 204 N CB -0.059 38.450 38.487 0.037 0.000 0.980 204 N HN -0.093 nan 8.380 nan 0.000 0.430 205 S N 0.876 116.638 115.700 0.103 0.000 2.368 205 S HA -0.111 4.355 4.470 -0.007 0.000 0.224 205 S C 1.761 176.476 174.600 0.192 0.000 1.029 205 S CA 0.756 59.069 58.200 0.189 0.000 0.988 205 S CB -0.274 63.036 63.200 0.183 0.000 0.838 205 S HN 0.381 nan 8.310 nan 0.000 0.462 206 K N 1.612 122.049 120.400 0.062 0.000 2.097 206 K HA -0.038 4.277 4.320 -0.007 0.000 0.206 206 K C 2.180 178.851 176.600 0.118 0.000 1.049 206 K CA 1.090 57.385 56.287 0.012 0.000 0.933 206 K CB -0.341 32.081 32.500 -0.128 0.000 0.717 206 K HN 0.315 nan 8.250 nan 0.000 0.442 207 A N 0.866 123.722 122.820 0.060 0.000 2.024 207 A HA -0.125 4.191 4.320 -0.007 0.000 0.220 207 A C 1.928 179.503 177.584 -0.013 0.000 1.164 207 A CA 1.359 53.416 52.037 0.033 0.000 0.643 207 A CB -0.370 18.635 19.000 0.009 0.000 0.806 207 A HN 0.339 nan 8.150 nan 0.000 0.451 208 I N -2.991 117.527 120.570 -0.086 0.000 2.556 208 I HA -0.005 4.161 4.170 -0.007 0.000 0.251 208 I C 1.698 177.616 176.117 -0.331 0.000 1.105 208 I CA 0.839 61.937 61.300 -0.336 0.000 1.436 208 I CB -0.111 37.478 38.000 -0.685 0.000 1.139 208 I HN 0.247 nan 8.210 nan 0.000 0.438 209 F N -0.877 119.192 119.950 0.199 0.000 2.714 209 F HA 0.146 4.669 4.527 -0.007 0.000 0.294 209 F C 0.932 177.001 175.800 0.447 0.000 1.120 209 F CA -0.225 57.950 58.000 0.292 0.000 1.398 209 F CB -0.015 39.195 39.000 0.349 0.000 1.120 209 F HN -0.026 nan 8.300 nan 0.000 0.589 210 W N 1.354 122.725 121.300 0.119 0.000 2.516 210 W HA 0.458 5.113 4.660 -0.009 0.000 0.343 210 W C -0.172 176.358 176.519 0.017 0.000 1.094 210 W CA -0.995 56.389 57.345 0.066 0.000 1.250 210 W CB 1.602 31.099 29.460 0.061 0.000 1.308 210 W HN -0.415 nan 8.180 nan 0.000 0.588 211 K N 2.064 122.508 120.400 0.072 0.000 2.507 211 K HA 0.121 4.437 4.320 -0.007 0.000 0.251 211 K C -0.385 176.227 176.600 0.020 0.000 0.943 211 K CA -0.306 56.001 56.287 0.033 0.000 0.794 211 K CB 1.206 33.688 32.500 -0.028 0.000 1.188 211 K HN 0.616 nan 8.250 nan 0.000 0.428 212 E N 2.388 122.617 120.200 0.049 0.000 2.328 212 E HA -0.269 4.076 4.350 -0.007 0.000 0.233 212 E C 0.409 177.049 176.600 0.066 0.000 1.219 212 E CA 0.852 57.277 56.400 0.043 0.000 0.717 212 E CB -1.441 28.265 29.700 0.010 0.000 1.210 212 E HN 1.129 nan 8.360 nan 0.000 0.381 213 G N -0.061 108.829 108.800 0.150 0.000 2.159 213 G HA2 -0.357 3.599 3.960 -0.007 0.000 0.256 213 G HA3 -0.357 3.599 3.960 -0.007 0.000 0.256 213 G C -0.036 175.005 174.900 0.236 0.000 0.977 213 G CA 0.813 46.048 45.100 0.226 0.000 0.652 213 G HN 0.604 nan 8.290 nan 0.000 0.531 214 E N -0.405 119.793 120.200 -0.004 0.000 2.393 214 E HA 0.685 5.030 4.350 -0.007 0.000 0.273 214 E C -3.105 172.853 176.600 -1.071 0.000 0.918 214 E CA -2.725 53.451 56.400 -0.374 0.000 0.773 214 E CB 2.521 32.097 29.700 -0.207 0.000 1.275 214 E HN 0.090 nan 8.360 nan 0.000 0.451 215 P HA 0.005 nan 4.420 nan 0.000 0.269 215 P C 0.014 176.924 177.300 -0.649 0.000 1.209 215 P CA -0.101 62.026 63.100 -1.621 0.000 0.776 215 P CB 0.608 31.512 31.700 -1.326 0.000 0.876 216 L N 2.632 123.623 121.223 -0.388 0.000 2.559 216 L HA -0.022 4.314 4.340 -0.007 0.000 0.282 216 L C 1.481 178.248 176.870 -0.170 0.000 1.232 216 L CA 0.747 55.474 54.840 -0.188 0.000 0.885 216 L CB -0.372 41.639 42.059 -0.081 0.000 1.131 216 L HN 0.483 nan 8.230 nan 0.000 0.498 217 K N 3.045 123.367 120.400 -0.129 0.000 2.316 217 K HA 0.434 4.749 4.320 -0.007 0.000 0.234 217 K C -0.677 175.890 176.600 -0.054 0.000 1.054 217 K CA -1.192 55.038 56.287 -0.094 0.000 0.879 217 K CB 1.182 33.624 32.500 -0.097 0.000 1.252 217 K HN 0.203 nan 8.250 nan 0.000 0.471 218 K N -0.175 120.206 120.400 -0.031 0.000 2.504 218 K HA -0.047 4.269 4.320 -0.007 0.000 0.278 218 K C 0.593 177.184 176.600 -0.016 0.000 1.025 218 K CA 1.810 58.092 56.287 -0.009 0.000 1.093 218 K CB -0.393 32.108 32.500 0.001 0.000 0.873 218 K HN 0.882 nan 8.250 nan 0.000 0.483 219 G N 3.172 111.967 108.800 -0.008 0.000 2.234 219 G HA2 -0.214 3.742 3.960 -0.007 0.000 0.235 219 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.235 219 G C -0.217 174.663 174.900 -0.032 0.000 0.997 219 G CA 0.152 45.244 45.100 -0.013 0.000 0.623 219 G HN 0.706 nan 8.290 nan 0.000 0.514 220 D N 1.123 121.493 120.400 -0.050 0.000 2.357 220 D HA 0.499 5.135 4.640 -0.007 0.000 0.242 220 D C 0.467 176.705 176.300 -0.103 0.000 1.153 220 D CA 0.681 54.637 54.000 -0.073 0.000 0.918 220 D CB 0.767 41.515 40.800 -0.086 0.000 1.181 220 D HN 0.095 nan 8.370 nan 0.000 0.435 221 T N 1.450 115.931 114.554 -0.122 0.000 2.749 221 T HA 0.305 4.651 4.350 -0.007 0.000 0.287 221 T C -0.149 174.403 174.700 -0.246 0.000 0.970 221 T CA -0.603 61.390 62.100 -0.179 0.000 0.980 221 T CB 0.650 69.447 68.868 -0.120 0.000 0.924 221 T HN 0.078 nan 8.240 nan 0.000 0.456 222 L N 6.412 127.370 121.223 -0.443 0.000 2.259 222 L HA 0.528 4.864 4.340 -0.007 0.000 0.288 222 L C -0.725 175.912 176.870 -0.390 0.000 1.051 222 L CA -0.280 54.291 54.840 -0.447 0.000 0.824 222 L CB 0.285 41.982 42.059 -0.604 0.000 1.206 222 L HN 0.386 nan 8.230 nan 0.000 0.429 223 V N 5.610 125.391 119.914 -0.223 0.000 2.472 223 V HA 0.421 4.536 4.120 -0.007 0.000 0.290 223 V C 0.006 176.022 176.094 -0.129 0.000 1.037 223 V CA -0.477 61.737 62.300 -0.143 0.000 0.908 223 V CB 1.513 33.272 31.823 -0.108 0.000 0.985 223 V HN 0.736 nan 8.190 nan 0.000 0.454 224 Q N 2.790 122.546 119.800 -0.075 0.000 2.965 224 Q HA 0.441 4.776 4.340 -0.007 0.000 0.288 224 Q C 0.965 176.944 176.000 -0.034 0.000 0.974 224 Q CA -0.205 55.559 55.803 -0.066 0.000 0.849 224 Q CB 1.438 30.171 28.738 -0.008 0.000 1.280 224 Q HN 0.939 nan 8.270 nan 0.000 0.441 225 A N 1.486 124.279 122.820 -0.045 0.000 1.902 225 A HA -0.234 4.081 4.320 -0.007 0.000 0.217 225 A C 1.623 179.217 177.584 0.015 0.000 1.181 225 A CA 1.654 53.680 52.037 -0.019 0.000 0.623 225 A CB -0.105 18.881 19.000 -0.022 0.000 0.818 225 A HN 0.467 nan 8.150 nan 0.000 0.443 226 N N -0.338 118.366 118.700 0.006 0.000 2.142 226 N HA -0.114 4.622 4.740 -0.007 0.000 0.186 226 N C 1.535 177.078 175.510 0.056 0.000 1.023 226 N CA 1.374 54.440 53.050 0.026 0.000 0.852 226 N CB -0.552 37.940 38.487 0.008 0.000 0.998 226 N HN 0.412 nan 8.380 nan 0.000 0.424 227 L N 0.993 122.251 121.223 0.058 0.000 2.093 227 L HA 0.043 4.378 4.340 -0.007 0.000 0.208 227 L C 2.013 178.969 176.870 0.143 0.000 1.085 227 L CA 1.329 56.231 54.840 0.104 0.000 0.755 227 L CB -0.909 41.218 42.059 0.112 0.000 0.904 227 L HN 0.123 nan 8.230 nan 0.000 0.435 228 A N -0.442 122.450 122.820 0.119 0.000 1.908 228 A HA -0.285 4.030 4.320 -0.007 0.000 0.218 228 A C 2.347 180.121 177.584 0.318 0.000 1.181 228 A CA 2.050 54.200 52.037 0.189 0.000 0.627 228 A CB -0.636 18.363 19.000 -0.001 0.000 0.818 228 A HN 0.433 nan 8.150 nan 0.000 0.445 229 K N 0.433 120.950 120.400 0.195 0.000 2.009 229 K HA -0.086 4.229 4.320 -0.007 0.000 0.210 229 K C 2.185 178.861 176.600 0.126 0.000 1.049 229 K CA 2.098 58.478 56.287 0.154 0.000 0.929 229 K CB -0.668 31.887 32.500 0.091 0.000 0.714 229 K HN 0.355 nan 8.250 nan 0.000 0.440 230 S N 0.638 116.410 115.700 0.121 0.000 2.365 230 S HA -0.145 4.320 4.470 -0.007 0.000 0.225 230 S C 1.860 176.547 174.600 0.145 0.000 1.039 230 S CA 1.666 59.937 58.200 0.119 0.000 1.033 230 S CB -0.404 62.873 63.200 0.130 0.000 0.887 230 S HN 0.272 nan 8.310 nan 0.000 0.447 231 L N 0.990 122.328 121.223 0.192 0.000 2.056 231 L HA -0.017 4.319 4.340 -0.007 0.000 0.207 231 L C 1.644 178.548 176.870 0.057 0.000 1.078 231 L CA 0.751 55.701 54.840 0.183 0.000 0.749 231 L CB -0.427 41.802 42.059 0.284 0.000 0.901 231 L HN 0.381 nan 8.230 nan 0.000 0.433 235 A N 0.698 123.468 122.820 -0.084 0.000 1.940 235 A HA -0.196 4.119 4.320 -0.007 0.000 0.219 235 A C 2.080 179.610 177.584 -0.091 0.000 1.176 235 A CA 2.150 54.111 52.037 -0.126 0.000 0.631 235 A CB -0.346 18.537 19.000 -0.195 0.000 0.814 235 A HN 0.466 nan 8.150 nan 0.000 0.446 236 E N -0.289 119.863 120.200 -0.080 0.000 2.060 236 E HA -0.088 4.258 4.350 -0.007 0.000 0.189 236 E C 0.890 177.474 176.600 -0.027 0.000 0.974 236 E CA 0.909 57.272 56.400 -0.061 0.000 0.808 236 E CB -0.081 29.579 29.700 -0.066 0.000 0.768 236 E HN 0.564 nan 8.360 nan 0.000 0.453 237 N N -0.376 118.320 118.700 -0.006 0.000 2.254 237 N HA 0.114 4.850 4.740 -0.007 0.000 0.190 237 N C 0.653 176.186 175.510 0.039 0.000 1.107 237 N CA 0.829 53.889 53.050 0.017 0.000 0.869 237 N CB 1.402 39.904 38.487 0.025 0.000 0.983 237 N HN 0.202 nan 8.380 nan 0.000 0.487 238 G N 1.459 110.284 108.800 0.041 0.000 2.698 238 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.225 238 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.225 238 G C -2.032 172.945 174.900 0.128 0.000 1.345 238 G CA -0.206 44.935 45.100 0.070 0.000 0.871 238 G HN 0.022 nan 8.290 nan 0.000 0.540 239 P HA 0.026 nan 4.420 nan 0.000 0.222 239 P C 0.922 178.436 177.300 0.357 0.000 1.147 239 P CA 1.604 64.871 63.100 0.279 0.000 0.790 239 P CB -0.044 31.817 31.700 0.269 0.000 0.780 240 D N 0.187 120.734 120.400 0.245 0.000 2.265 240 D HA -0.168 4.467 4.640 -0.007 0.000 0.208 240 D C 1.918 178.327 176.300 0.181 0.000 0.977 240 D CA 0.959 55.095 54.000 0.226 0.000 0.871 240 D CB -0.388 40.495 40.800 0.138 0.000 0.925 240 D HN 0.207 nan 8.370 nan 0.000 0.485 241 E N -0.127 120.163 120.200 0.151 0.000 2.085 241 E HA -0.170 4.175 4.350 -0.007 0.000 0.194 241 E C 1.761 178.400 176.600 0.065 0.000 0.994 241 E CA 0.799 57.256 56.400 0.095 0.000 0.801 241 E CB -0.451 29.301 29.700 0.088 0.000 0.743 241 E HN 0.340 nan 8.360 nan 0.000 0.453 242 F N -1.011 118.906 119.950 -0.055 0.000 2.163 242 F HA -0.097 4.425 4.527 -0.008 0.000 0.297 242 F C 1.381 176.950 175.800 -0.385 0.000 1.094 242 F CA 1.272 59.107 58.000 -0.275 0.000 1.290 242 F CB -0.049 38.667 39.000 -0.472 0.000 1.017 242 F HN 0.071 nan 8.300 nan 0.000 0.483 243 Y N -0.526 119.921 120.300 0.244 0.000 2.510 243 Y HA 0.171 4.716 4.550 -0.008 0.000 0.273 243 Y C 1.687 177.635 175.900 0.080 0.000 1.119 243 Y CA 0.582 58.793 58.100 0.184 0.000 1.286 243 Y CB 0.073 38.673 38.460 0.235 0.000 1.061 243 Y HN -0.049 nan 8.280 nan 0.000 0.542 244 K N -1.729 118.765 120.400 0.157 0.000 2.567 244 K HA 0.247 4.562 4.320 -0.007 0.000 0.218 244 K C 1.144 177.768 176.600 0.040 0.000 1.440 244 K CA 0.365 56.711 56.287 0.098 0.000 0.995 244 K CB 0.923 33.492 32.500 0.115 0.000 1.186 244 K HN 0.163 nan 8.250 nan 0.000 0.593 245 G N 0.287 109.100 108.800 0.022 0.000 2.773 245 G HA2 0.037 3.993 3.960 -0.007 0.000 0.186 245 G HA3 0.037 3.993 3.960 -0.007 0.000 0.186 245 G C 0.839 175.718 174.900 -0.036 0.000 1.411 245 G CA -0.027 45.074 45.100 0.002 0.000 1.054 245 G HN -0.106 nan 8.290 nan 0.000 0.579 246 T N 0.473 115.008 114.554 -0.032 0.000 2.720 246 T HA -0.123 4.223 4.350 -0.007 0.000 0.268 246 T C 2.433 177.080 174.700 -0.088 0.000 1.037 246 T CA 1.367 63.440 62.100 -0.044 0.000 1.144 246 T CB -0.298 68.556 68.868 -0.024 0.000 0.864 246 T HN 0.301 nan 8.240 nan 0.000 0.444 247 I N 1.314 121.807 120.570 -0.128 0.000 2.226 247 I HA -0.177 3.989 4.170 -0.007 0.000 0.245 247 I C 2.932 178.841 176.117 -0.348 0.000 1.100 247 I CA 1.076 62.230 61.300 -0.244 0.000 1.374 247 I CB -0.541 37.264 38.000 -0.324 0.000 1.057 247 I HN 0.181 nan 8.210 nan 0.000 0.413 248 A N 0.727 123.354 122.820 -0.322 0.000 1.917 248 A HA -0.268 4.048 4.320 -0.007 0.000 0.219 248 A C 2.188 179.679 177.584 -0.155 0.000 1.182 248 A CA 2.063 53.944 52.037 -0.261 0.000 0.633 248 A CB -0.663 18.258 19.000 -0.131 0.000 0.819 248 A HN 0.490 nan 8.150 nan 0.000 0.448 249 E N -0.621 119.514 120.200 -0.108 0.000 2.106 249 E HA -0.213 4.133 4.350 -0.007 0.000 0.192 249 E C 2.286 178.841 176.600 -0.075 0.000 0.984 249 E CA 1.353 57.712 56.400 -0.069 0.000 0.806 249 E CB -0.183 29.489 29.700 -0.047 0.000 0.750 249 E HN 0.751 nan 8.360 nan 0.000 0.458 250 Q N 0.269 120.011 119.800 -0.098 0.000 2.119 250 Q HA -0.108 4.228 4.340 -0.007 0.000 0.201 250 Q C 2.220 178.168 176.000 -0.088 0.000 0.972 250 Q CA 0.967 56.720 55.803 -0.083 0.000 0.847 250 Q CB 0.017 28.703 28.738 -0.085 0.000 0.903 250 Q HN 0.330 nan 8.270 nan 0.000 0.433 251 I N 0.378 120.864 120.570 -0.141 0.000 2.163 251 I HA -0.261 3.904 4.170 -0.007 0.000 0.240 251 I C 2.425 178.506 176.117 -0.061 0.000 1.081 251 I CA 0.936 62.163 61.300 -0.121 0.000 1.353 251 I CB -0.430 37.442 38.000 -0.214 0.000 1.054 251 I HN 0.159 nan 8.210 nan 0.000 0.407 252 A N 0.179 122.960 122.820 -0.064 0.000 1.908 252 A HA -0.287 4.029 4.320 -0.007 0.000 0.218 252 A C 2.264 179.833 177.584 -0.025 0.000 1.181 252 A CA 1.792 53.811 52.037 -0.031 0.000 0.627 252 A CB -0.714 18.270 19.000 -0.027 0.000 0.818 252 A HN 0.478 nan 8.150 nan 0.000 0.445 253 Q N -0.441 119.340 119.800 -0.032 0.000 2.084 253 Q HA -0.129 4.207 4.340 -0.007 0.000 0.202 253 Q C 1.271 177.252 176.000 -0.031 0.000 0.978 253 Q CA 1.128 56.913 55.803 -0.029 0.000 0.844 253 Q CB -0.129 28.592 28.738 -0.029 0.000 0.898 253 Q HN 0.760 nan 8.270 nan 0.000 0.426 257 K N 0.716 121.063 120.400 -0.088 0.000 2.439 257 K HA 0.147 4.463 4.320 -0.007 0.000 0.197 257 K C 0.738 177.248 176.600 -0.149 0.000 1.041 257 K CA 0.911 57.141 56.287 -0.094 0.000 0.970 257 K CB 0.218 32.674 32.500 -0.074 0.000 0.773 257 K HN 0.154 nan 8.250 nan 0.000 0.479 258 N N -0.496 118.050 118.700 -0.256 0.000 2.240 258 N HA 0.058 4.794 4.740 -0.007 0.000 0.240 258 N C 0.081 175.404 175.510 -0.312 0.000 1.277 258 N CA 0.505 53.304 53.050 -0.419 0.000 0.873 258 N CB 1.864 39.717 38.487 -1.056 0.000 1.222 258 N HN 0.237 nan 8.380 nan 0.000 0.507 259 G N 0.569 109.280 108.800 -0.149 0.000 2.137 259 G HA2 -0.205 3.750 3.960 -0.007 0.000 0.237 259 G HA3 -0.205 3.750 3.960 -0.007 0.000 0.237 259 G C 0.406 175.307 174.900 0.002 0.000 1.002 259 G CA 0.070 45.139 45.100 -0.051 0.000 0.702 259 G HN 0.520 nan 8.290 nan 0.000 0.515 260 G N -1.506 107.295 108.800 0.002 0.000 2.522 260 G HA2 0.663 4.618 3.960 -0.007 0.000 0.304 260 G HA3 0.663 4.618 3.960 -0.007 0.000 0.304 260 G C 0.938 175.862 174.900 0.041 0.000 1.210 260 G CA -0.534 44.612 45.100 0.076 0.000 0.960 260 G HN 0.476 nan 8.290 nan 0.000 0.497 261 L N -0.426 120.828 121.223 0.052 0.000 2.575 261 L HA 0.326 4.662 4.340 -0.007 0.000 0.228 261 L C 0.716 177.612 176.870 0.044 0.000 1.075 261 L CA -0.030 54.831 54.840 0.036 0.000 0.867 261 L CB 0.057 42.132 42.059 0.027 0.000 1.097 261 L HN 0.298 nan 8.230 nan 0.000 0.485 262 I N 1.901 122.504 120.570 0.056 0.000 2.581 262 I HA -0.027 4.139 4.170 -0.007 0.000 0.285 262 I C 0.856 177.000 176.117 0.043 0.000 1.129 262 I CA 0.309 61.645 61.300 0.060 0.000 1.397 262 I CB 0.411 38.448 38.000 0.063 0.000 1.399 262 I HN 0.218 nan 8.210 nan 0.000 0.537 263 T N 2.152 116.736 114.554 0.050 0.000 2.922 263 T HA 0.364 4.710 4.350 -0.007 0.000 0.281 263 T C 0.911 175.638 174.700 0.045 0.000 1.005 263 T CA -0.956 61.167 62.100 0.038 0.000 0.982 263 T CB 1.725 70.615 68.868 0.038 0.000 1.158 263 T HN 0.462 nan 8.240 nan 0.000 0.566 264 K N 0.166 120.587 120.400 0.034 0.000 2.147 264 K HA -0.088 4.228 4.320 -0.007 0.000 0.205 264 K C 2.225 178.867 176.600 0.070 0.000 1.049 264 K CA 1.382 57.694 56.287 0.042 0.000 0.936 264 K CB -0.079 32.436 32.500 0.026 0.000 0.722 264 K HN 0.665 nan 8.250 nan 0.000 0.446 265 E N 0.878 121.116 120.200 0.064 0.000 2.077 265 E HA -0.187 4.159 4.350 -0.007 0.000 0.193 265 E C 1.620 178.280 176.600 0.100 0.000 0.989 265 E CA 1.100 57.543 56.400 0.072 0.000 0.800 265 E CB 0.000 29.733 29.700 0.055 0.000 0.746 265 E HN 0.263 nan 8.360 nan 0.000 0.452 266 D N 0.808 121.273 120.400 0.108 0.000 2.104 266 D HA -0.165 4.470 4.640 -0.007 0.000 0.194 266 D C 2.134 178.565 176.300 0.220 0.000 0.994 266 D CA 0.975 55.064 54.000 0.149 0.000 0.830 266 D CB -0.241 40.641 40.800 0.136 0.000 0.959 266 D HN 0.137 nan 8.370 nan 0.000 0.452 267 L N 0.670 122.023 121.223 0.216 0.000 2.056 267 L HA -0.127 4.208 4.340 -0.007 0.000 0.207 267 L C 2.528 179.628 176.870 0.383 0.000 1.078 267 L CA 1.221 56.264 54.840 0.338 0.000 0.749 267 L CB -0.329 41.850 42.059 0.201 0.000 0.901 267 L HN -0.038 nan 8.230 nan 0.000 0.433 268 A N -0.391 122.569 122.820 0.232 0.000 2.015 268 A HA -0.040 4.275 4.320 -0.007 0.000 0.219 268 A C 2.425 180.089 177.584 0.133 0.000 1.163 268 A CA 1.426 53.571 52.037 0.179 0.000 0.646 268 A CB -0.551 18.521 19.000 0.120 0.000 0.806 268 A HN 0.382 nan 8.150 nan 0.000 0.448 269 A N -1.785 121.115 122.820 0.134 0.000 2.067 269 A HA 0.140 4.455 4.320 -0.007 0.000 0.217 269 A C 0.939 178.560 177.584 0.063 0.000 1.156 269 A CA 0.026 52.113 52.037 0.084 0.000 0.683 269 A CB -0.543 18.505 19.000 0.080 0.000 0.808 269 A HN 0.534 nan 8.150 nan 0.000 0.455 270 Y N 1.537 121.858 120.300 0.035 0.000 2.805 270 Y HA 0.209 4.754 4.550 -0.008 0.000 0.331 270 Y C -0.096 175.728 175.900 -0.128 0.000 1.241 270 Y CA 0.650 58.741 58.100 -0.016 0.000 1.546 270 Y CB 0.381 38.864 38.460 0.039 0.000 1.248 270 Y HN -0.028 nan 8.280 nan 0.000 0.559 271 K N 4.934 124.902 120.400 -0.720 0.000 2.482 271 K HA 0.578 4.894 4.320 -0.007 0.000 0.251 271 K C -1.014 175.276 176.600 -0.516 0.000 0.936 271 K CA -0.655 55.377 56.287 -0.425 0.000 0.791 271 K CB 1.799 34.169 32.500 -0.216 0.000 1.213 271 K HN 0.695 nan 8.250 nan 0.000 0.428 272 A N 2.059 124.818 122.820 -0.101 0.000 2.371 272 A HA 0.509 4.825 4.320 -0.007 0.000 0.257 272 A C -0.362 177.244 177.584 0.036 0.000 1.089 272 A CA -0.386 51.702 52.037 0.086 0.000 0.794 272 A CB 0.422 19.567 19.000 0.242 0.000 1.029 272 A HN 0.321 nan 8.150 nan 0.000 0.488 273 V N 2.547 122.506 119.914 0.076 0.000 2.409 273 V HA 0.285 4.401 4.120 -0.007 0.000 0.291 273 V C 0.212 176.354 176.094 0.079 0.000 1.020 273 V CA -0.586 61.742 62.300 0.047 0.000 0.848 273 V CB 1.252 33.087 31.823 0.019 0.000 0.990 273 V HN 1.030 nan 8.190 nan 0.000 0.430 274 E N 5.044 125.286 120.200 0.070 0.000 2.338 274 E HA 0.465 4.810 4.350 -0.007 0.000 0.272 274 E C -0.387 176.231 176.600 0.030 0.000 1.029 274 E CA -0.368 56.079 56.400 0.078 0.000 0.872 274 E CB 0.780 30.540 29.700 0.100 0.000 1.015 274 E HN 0.590 nan 8.360 nan 0.000 0.417 275 R N 1.984 122.486 120.500 0.004 0.000 2.836 275 R HA 0.350 4.686 4.340 -0.007 0.000 0.269 275 R C -0.945 175.312 176.300 -0.072 0.000 1.010 275 R CA -0.926 55.145 56.100 -0.050 0.000 0.930 275 R CB 1.982 32.228 30.300 -0.090 0.000 1.218 275 R HN 0.432 nan 8.270 nan 0.000 0.473 276 T N 3.680 118.165 114.554 -0.115 0.000 2.794 276 T HA 0.216 4.561 4.350 -0.007 0.000 0.296 276 T C -2.282 172.315 174.700 -0.171 0.000 0.949 276 T CA -1.185 60.839 62.100 -0.127 0.000 1.101 276 T CB 0.895 69.670 68.868 -0.154 0.000 0.905 276 T HN 0.225 nan 8.240 nan 0.000 0.516 277 P HA 0.174 nan 4.420 nan 0.000 0.269 277 P C -0.014 177.212 177.300 -0.124 0.000 1.215 277 P CA -0.587 62.468 63.100 -0.075 0.000 0.780 277 P CB 0.440 32.178 31.700 0.064 0.000 0.898 278 I N 1.516 121.990 120.570 -0.161 0.000 2.575 278 I HA 0.136 4.302 4.170 -0.007 0.000 0.285 278 I C 0.863 176.917 176.117 -0.105 0.000 1.085 278 I CA 0.744 61.939 61.300 -0.176 0.000 1.403 278 I CB 0.465 38.365 38.000 -0.166 0.000 1.409 278 I HN 0.475 nan 8.210 nan 0.000 0.557 279 S N 4.068 119.693 115.700 -0.126 0.000 2.564 279 S HA 0.910 5.375 4.470 -0.007 0.000 0.274 279 S C -0.553 173.951 174.600 -0.161 0.000 1.124 279 S CA -0.672 57.369 58.200 -0.265 0.000 0.869 279 S CB 2.339 65.227 63.200 -0.520 0.000 1.105 279 S HN 0.877 nan 8.310 nan 0.000 0.472 280 G N 0.134 108.821 108.800 -0.188 0.000 2.672 280 G HA2 0.554 4.510 3.960 -0.007 0.000 0.292 280 G HA3 0.554 4.510 3.960 -0.007 0.000 0.292 280 G C -2.052 172.814 174.900 -0.056 0.000 1.375 280 G CA -0.597 44.459 45.100 -0.074 0.000 0.890 280 G HN 0.745 nan 8.290 nan 0.000 0.476 281 D N -0.416 119.993 120.400 0.016 0.000 2.233 281 D HA 0.374 5.010 4.640 -0.007 0.000 0.240 281 D C -1.539 174.857 176.300 0.160 0.000 1.074 281 D CA -0.333 53.706 54.000 0.065 0.000 0.838 281 D CB 1.695 42.519 40.800 0.040 0.000 1.124 281 D HN 0.206 nan 8.370 nan 0.000 0.475 282 Y N 4.507 124.841 120.300 0.058 0.000 2.363 282 Y HA 0.242 4.787 4.550 -0.007 0.000 0.325 282 Y C 0.195 176.185 175.900 0.150 0.000 0.984 282 Y CA -0.703 57.438 58.100 0.068 0.000 1.248 282 Y CB 0.493 38.969 38.460 0.027 0.000 1.116 282 Y HN 0.539 nan 8.280 nan 0.000 0.470 283 R N 3.965 124.343 120.500 -0.204 0.000 3.516 283 R HA -0.243 4.093 4.340 -0.007 0.000 0.271 283 R C 1.006 177.355 176.300 0.081 0.000 1.098 283 R CA 1.050 57.067 56.100 -0.138 0.000 0.732 283 R CB -1.955 28.170 30.300 -0.292 0.000 1.152 283 R HN 1.367 nan 8.270 nan 0.000 0.455 284 G N -1.785 107.052 108.800 0.061 0.000 2.175 284 G HA2 -0.365 3.591 3.960 -0.007 0.000 0.244 284 G HA3 -0.365 3.591 3.960 -0.007 0.000 0.244 284 G C -0.017 174.864 174.900 -0.031 0.000 0.982 284 G CA 0.399 45.496 45.100 -0.005 0.000 0.641 284 G HN 0.424 nan 8.290 nan 0.000 0.527 285 Y N 0.483 120.806 120.300 0.038 0.000 2.352 285 Y HA 0.634 5.180 4.550 -0.007 0.000 0.326 285 Y C 0.655 176.587 175.900 0.053 0.000 1.166 285 Y CA -0.759 57.383 58.100 0.069 0.000 1.182 285 Y CB 1.272 39.799 38.460 0.112 0.000 1.216 285 Y HN 0.097 nan 8.280 nan 0.000 0.474 286 Q N 1.695 121.602 119.800 0.177 0.000 2.290 286 Q HA 0.515 4.851 4.340 -0.007 0.000 0.259 286 Q C -1.247 174.747 176.000 -0.011 0.000 0.941 286 Q CA -0.528 55.285 55.803 0.018 0.000 0.912 286 Q CB 1.789 30.528 28.738 0.001 0.000 1.244 286 Q HN 0.406 nan 8.270 nan 0.000 0.441 287 V N 4.027 123.843 119.914 -0.163 0.000 2.384 287 V HA 0.417 4.532 4.120 -0.007 0.000 0.287 287 V C -1.147 174.781 176.094 -0.277 0.000 1.020 287 V CA -0.751 61.494 62.300 -0.092 0.000 0.850 287 V CB 0.476 32.271 31.823 -0.046 0.000 0.987 287 V HN 0.666 nan 8.190 nan 0.000 0.436 288 Y N 2.721 123.026 120.300 0.008 0.000 2.352 288 Y HA 0.712 5.258 4.550 -0.007 0.000 0.339 288 Y C 0.541 176.420 175.900 -0.036 0.000 0.992 288 Y CA -0.075 58.013 58.100 -0.020 0.000 1.100 288 Y CB 2.250 40.697 38.460 -0.022 0.000 1.192 288 Y HN 0.616 nan 8.280 nan 0.000 0.458 292 P HA 0.040 nan 4.420 nan 0.000 0.263 292 P C -1.752 175.467 177.300 -0.136 0.000 1.168 292 P CA -0.284 62.751 63.100 -0.109 0.000 0.759 292 P CB -0.177 31.505 31.700 -0.030 0.000 0.782 293 P HA -0.018 nan 4.420 nan 0.000 0.249 293 P C 0.196 177.533 177.300 0.061 0.000 1.241 293 P CA 0.485 63.608 63.100 0.037 0.000 0.781 293 P CB 0.260 32.050 31.700 0.149 0.000 1.088 294 S N 1.008 116.602 115.700 -0.176 0.000 2.516 294 S HA 0.135 4.601 4.470 -0.007 0.000 0.282 294 S C 1.315 175.924 174.600 0.014 0.000 1.286 294 S CA -0.160 58.001 58.200 -0.065 0.000 1.066 294 S CB 0.004 63.029 63.200 -0.291 0.000 0.884 294 S HN 0.204 nan 8.310 nan 0.000 0.491 295 S N 3.312 119.068 115.700 0.094 0.000 2.634 295 S HA 0.241 4.706 4.470 -0.007 0.000 0.221 295 S C 1.274 175.971 174.600 0.161 0.000 0.952 295 S CA 0.078 58.356 58.200 0.130 0.000 0.930 295 S CB 0.237 63.507 63.200 0.116 0.000 0.780 295 S HN 0.796 nan 8.310 nan 0.000 0.498 296 G N 1.512 110.364 108.800 0.086 0.000 2.763 296 G HA2 0.365 4.321 3.960 -0.007 0.000 0.205 296 G HA3 0.365 4.321 3.960 -0.007 0.000 0.205 296 G C 1.298 176.206 174.900 0.013 0.000 1.137 296 G CA 0.245 45.382 45.100 0.062 0.000 0.839 296 G HN 0.507 nan 8.290 nan 0.000 0.596 297 G N 1.584 110.362 108.800 -0.037 0.000 2.529 297 G HA2 -0.252 3.703 3.960 -0.007 0.000 0.219 297 G HA3 -0.252 3.703 3.960 -0.007 0.000 0.219 297 G C 1.766 176.605 174.900 -0.100 0.000 1.177 297 G CA 1.056 46.113 45.100 -0.072 0.000 0.773 297 G HN 0.393 nan 8.290 nan 0.000 0.573 298 I N 0.143 120.617 120.570 -0.159 0.000 2.194 298 I HA -0.212 3.953 4.170 -0.007 0.000 0.246 298 I C 2.492 178.423 176.117 -0.310 0.000 1.093 298 I CA 1.230 62.379 61.300 -0.253 0.000 1.355 298 I CB -0.291 37.490 38.000 -0.365 0.000 1.046 298 I HN 0.252 nan 8.210 nan 0.000 0.413 299 H N -0.047 118.994 119.070 -0.048 0.000 2.512 299 H HA 0.084 4.636 4.556 -0.007 0.000 0.279 299 H C 2.367 177.641 175.328 -0.091 0.000 0.999 299 H CA 0.902 56.900 56.048 -0.084 0.000 1.283 299 H CB 0.160 29.815 29.762 -0.179 0.000 1.421 299 H HN 0.367 nan 8.280 nan 0.000 0.554 300 I N 0.267 120.834 120.570 -0.005 0.000 2.142 300 I HA -0.228 3.938 4.170 -0.007 0.000 0.240 300 I C 2.461 178.539 176.117 -0.066 0.000 1.078 300 I CA 0.763 62.039 61.300 -0.040 0.000 1.343 300 I CB -0.244 37.729 38.000 -0.045 0.000 1.046 300 I HN -0.026 nan 8.210 nan 0.000 0.405 301 V N 0.653 120.528 119.914 -0.064 0.000 2.332 301 V HA -0.358 3.757 4.120 -0.007 0.000 0.248 301 V C 2.504 178.580 176.094 -0.031 0.000 1.055 301 V CA 2.315 64.582 62.300 -0.057 0.000 1.038 301 V CB -0.821 30.971 31.823 -0.051 0.000 0.651 301 V HN 0.553 nan 8.190 nan 0.000 0.450 302 Q N -0.177 119.611 119.800 -0.020 0.000 2.050 302 Q HA -0.215 4.120 4.340 -0.007 0.000 0.202 302 Q C 2.226 178.229 176.000 0.006 0.000 0.980 302 Q CA 2.270 58.080 55.803 0.011 0.000 0.840 302 Q CB -0.224 28.553 28.738 0.065 0.000 0.898 302 Q HN 0.646 nan 8.270 nan 0.000 0.424 303 I N 0.683 121.256 120.570 0.006 0.000 2.226 303 I HA -0.310 3.856 4.170 -0.007 0.000 0.245 303 I C 2.300 178.400 176.117 -0.029 0.000 1.100 303 I CA 0.899 62.197 61.300 -0.002 0.000 1.374 303 I CB -0.242 37.756 38.000 -0.002 0.000 1.057 303 I HN 0.255 nan 8.210 nan 0.000 0.413 304 L N 0.435 121.599 121.223 -0.098 0.000 2.012 304 L HA -0.260 4.075 4.340 -0.007 0.000 0.210 304 L C 2.373 179.296 176.870 0.088 0.000 1.073 304 L CA 1.338 56.063 54.840 -0.191 0.000 0.748 304 L CB -0.848 40.973 42.059 -0.397 0.000 0.891 304 L HN 0.317 nan 8.230 nan 0.000 0.431 305 N N 0.361 119.105 118.700 0.074 0.000 2.061 305 N HA -0.201 4.534 4.740 -0.007 0.000 0.193 305 N C 1.841 177.402 175.510 0.085 0.000 1.030 305 N CA 1.619 54.723 53.050 0.090 0.000 0.856 305 N CB -0.377 38.124 38.487 0.023 0.000 1.023 305 N HN 0.328 nan 8.380 nan 0.000 0.424 306 I N 0.920 121.524 120.570 0.057 0.000 2.142 306 I HA -0.237 3.929 4.170 -0.007 0.000 0.240 306 I C 2.038 178.311 176.117 0.259 0.000 1.078 306 I CA 0.899 62.252 61.300 0.088 0.000 1.343 306 I CB -0.337 37.687 38.000 0.039 0.000 1.046 306 I HN 0.058 nan 8.210 nan 0.000 0.405 307 L N 0.303 121.678 121.223 0.254 0.000 2.191 307 L HA -0.205 4.131 4.340 -0.007 0.000 0.212 307 L C 2.480 179.627 176.870 0.463 0.000 1.103 307 L CA 1.161 56.222 54.840 0.370 0.000 0.769 307 L CB -0.676 41.526 42.059 0.239 0.000 0.908 307 L HN 0.352 nan 8.230 nan 0.000 0.438 308 E N 0.554 120.986 120.200 0.387 0.000 2.265 308 E HA -0.194 4.151 4.350 -0.007 0.000 0.196 308 E C 1.524 178.166 176.600 0.071 0.000 0.996 308 E CA 0.654 57.163 56.400 0.182 0.000 0.832 308 E CB 0.121 29.890 29.700 0.116 0.000 0.756 308 E HN 0.545 nan 8.360 nan 0.000 0.491 309 N N -0.358 118.373 118.700 0.051 0.000 2.515 309 N HA -0.030 4.706 4.740 -0.007 0.000 0.185 309 N C -0.463 174.830 175.510 -0.360 0.000 1.109 309 N CA 0.571 53.494 53.050 -0.211 0.000 0.903 309 N CB 0.269 38.525 38.487 -0.385 0.000 0.969 309 N HN 0.024 nan 8.380 nan 0.000 0.450 310 F N 0.087 120.078 119.950 0.069 0.000 2.538 310 F HA 0.292 4.815 4.527 -0.006 0.000 0.325 310 F C 0.755 176.615 175.800 0.101 0.000 1.066 310 F CA -1.230 56.845 58.000 0.125 0.000 0.946 310 F CB 1.191 40.309 39.000 0.196 0.000 1.199 310 F HN -0.258 nan 8.300 nan 0.000 0.473 314 K N 0.516 120.829 120.400 -0.146 0.000 2.057 314 K HA -0.108 4.208 4.320 -0.007 0.000 0.207 314 K C 1.655 178.120 176.600 -0.224 0.000 1.049 314 K CA 1.835 57.972 56.287 -0.249 0.000 0.931 314 K CB -0.130 32.112 32.500 -0.431 0.000 0.714 314 K HN 0.131 nan 8.250 nan 0.000 0.440 315 Y N -0.251 120.068 120.300 0.032 0.000 2.206 315 Y HA 0.108 4.654 4.550 -0.006 0.000 0.292 315 Y C 1.418 177.327 175.900 0.016 0.000 1.123 315 Y CA 0.883 58.992 58.100 0.015 0.000 1.142 315 Y CB -0.572 37.885 38.460 -0.004 0.000 1.006 315 Y HN 0.309 nan 8.280 nan 0.000 0.518 316 G N -0.097 108.806 108.800 0.173 0.000 2.712 316 G HA2 -0.252 3.703 3.960 -0.007 0.000 0.686 316 G HA3 -0.252 3.703 3.960 -0.007 0.000 0.686 316 G C -0.646 174.333 174.900 0.132 0.000 1.321 316 G CA -0.693 44.490 45.100 0.138 0.000 0.813 316 G HN 0.273 nan 8.290 nan 0.000 0.599 317 F N 1.832 121.808 119.950 0.044 0.000 2.623 317 F HA 0.370 4.892 4.527 -0.008 0.000 0.383 317 F C 1.692 177.507 175.800 0.024 0.000 1.077 317 F CA 2.046 60.062 58.000 0.027 0.000 1.268 317 F CB 0.581 39.591 39.000 0.016 0.000 1.053 317 F HN 2.249 nan 8.300 nan 0.000 0.571 318 G N 3.413 111.689 108.800 -0.873 0.000 2.168 318 G HA2 -0.279 3.676 3.960 -0.007 0.000 0.257 318 G HA3 -0.279 3.676 3.960 -0.007 0.000 0.257 318 G C 0.082 174.871 174.900 -0.185 0.000 0.997 318 G CA 0.364 45.145 45.100 -0.532 0.000 0.708 318 G HN 1.198 nan 8.290 nan 0.000 0.520 319 S N -0.667 114.952 115.700 -0.135 0.000 2.565 319 S HA 0.755 5.221 4.470 -0.007 0.000 0.274 319 S C 1.717 176.252 174.600 -0.108 0.000 1.309 319 S CA 0.422 58.585 58.200 -0.062 0.000 1.043 319 S CB 1.944 65.153 63.200 0.015 0.000 0.939 319 S HN 1.659 nan 8.310 nan 0.000 0.504 320 A N 2.328 125.098 122.820 -0.084 0.000 1.903 320 A HA -0.220 4.095 4.320 -0.007 0.000 0.219 320 A C 1.798 179.289 177.584 -0.154 0.000 1.191 320 A CA 2.244 54.219 52.037 -0.103 0.000 0.638 320 A CB -1.240 17.717 19.000 -0.071 0.000 0.823 320 A HN 0.883 nan 8.150 nan 0.000 0.451 321 D N 0.041 120.339 120.400 -0.169 0.000 2.092 321 D HA 0.056 4.692 4.640 -0.007 0.000 0.193 321 D C 1.514 177.527 176.300 -0.479 0.000 0.994 321 D CA 1.316 55.109 54.000 -0.344 0.000 0.828 321 D CB -0.733 39.838 40.800 -0.381 0.000 0.963 321 D HN 0.539 nan 8.370 nan 0.000 0.450 328 E N 1.079 121.255 120.200 -0.039 0.000 2.077 328 E HA -0.074 4.271 4.350 -0.007 0.000 0.193 328 E C 2.221 178.932 176.600 0.183 0.000 0.989 328 E CA 1.453 57.880 56.400 0.045 0.000 0.800 328 E CB -0.490 29.243 29.700 0.056 0.000 0.746 328 E HN 0.690 nan 8.360 nan 0.000 0.452 329 A N 1.529 124.409 122.820 0.100 0.000 1.902 329 A HA -0.232 4.083 4.320 -0.007 0.000 0.217 329 A C 2.073 179.761 177.584 0.174 0.000 1.181 329 A CA 1.721 53.842 52.037 0.140 0.000 0.623 329 A CB -0.525 18.491 19.000 0.027 0.000 0.818 329 A HN 0.225 nan 8.150 nan 0.000 0.443 330 E N -0.133 120.141 120.200 0.124 0.000 2.085 330 E HA -0.206 4.140 4.350 -0.007 0.000 0.194 330 E C 2.053 178.804 176.600 0.250 0.000 0.994 330 E CA 1.456 57.974 56.400 0.196 0.000 0.801 330 E CB -0.148 29.658 29.700 0.176 0.000 0.743 330 E HN 0.600 nan 8.360 nan 0.000 0.453 331 K N 0.070 120.533 120.400 0.106 0.000 2.020 331 K HA -0.209 4.106 4.320 -0.007 0.000 0.212 331 K C 2.066 178.653 176.600 -0.021 0.000 1.050 331 K CA 1.764 58.040 56.287 -0.019 0.000 0.929 331 K CB -0.349 32.028 32.500 -0.205 0.000 0.714 331 K HN 0.182 nan 8.250 nan 0.000 0.443 332 Y N 0.648 120.984 120.300 0.059 0.000 2.128 332 Y HA -0.259 4.287 4.550 -0.006 0.000 0.284 332 Y C 2.543 178.490 175.900 0.078 0.000 1.154 332 Y CA 1.300 59.436 58.100 0.059 0.000 1.149 332 Y CB -0.588 37.882 38.460 0.016 0.000 0.976 332 Y HN 0.132 nan 8.280 nan 0.000 0.505 333 A N -0.727 122.222 122.820 0.216 0.000 1.902 333 A HA -0.223 4.092 4.320 -0.007 0.000 0.217 333 A C 1.895 179.396 177.584 -0.137 0.000 1.181 333 A CA 1.676 53.771 52.037 0.097 0.000 0.623 333 A CB -1.265 17.763 19.000 0.047 0.000 0.818 333 A HN 0.545 nan 8.150 nan 0.000 0.443 334 Y N -0.217 120.030 120.300 -0.088 0.000 2.352 334 Y HA -0.015 4.532 4.550 -0.005 0.000 0.292 334 Y C 2.815 178.646 175.900 -0.116 0.000 1.136 334 Y CA 0.801 58.810 58.100 -0.152 0.000 1.227 334 Y CB -0.271 38.125 38.460 -0.107 0.000 0.991 334 Y HN 0.348 nan 8.280 nan 0.000 0.545 335 A N -0.057 122.809 122.820 0.078 0.000 1.898 335 A HA -0.165 4.150 4.320 -0.007 0.000 0.216 335 A C 1.852 179.464 177.584 0.045 0.000 1.181 335 A CA 1.921 53.983 52.037 0.043 0.000 0.620 335 A CB -0.595 18.425 19.000 0.035 0.000 0.819 335 A HN 0.306 nan 8.150 nan 0.000 0.442 336 D N -0.640 119.840 120.400 0.134 0.000 2.097 336 D HA -0.156 4.480 4.640 -0.007 0.000 0.195 336 D C 2.039 178.436 176.300 0.161 0.000 0.989 336 D CA 1.320 55.486 54.000 0.276 0.000 0.827 336 D CB -0.392 40.709 40.800 0.501 0.000 0.966 336 D HN 0.490 nan 8.370 nan 0.000 0.456 337 R N 0.786 121.214 120.500 -0.120 0.000 2.119 337 R HA -0.190 4.146 4.340 -0.007 0.000 0.246 337 R C 2.121 178.393 176.300 -0.046 0.000 1.146 337 R CA 2.036 57.986 56.100 -0.250 0.000 0.962 337 R CB -0.233 29.642 30.300 -0.708 0.000 0.863 337 R HN 0.237 nan 8.270 nan 0.000 0.442 338 S N -0.967 114.699 115.700 -0.057 0.000 2.500 338 S HA -0.129 4.337 4.470 -0.007 0.000 0.239 338 S C 1.618 176.162 174.600 -0.093 0.000 0.989 338 S CA 1.427 59.599 58.200 -0.046 0.000 0.951 338 S CB 0.176 63.355 63.200 -0.035 0.000 0.759 338 S HN 0.496 nan 8.310 nan 0.000 0.523 339 E N -0.297 119.791 120.200 -0.186 0.000 2.332 339 E HA 0.236 4.582 4.350 -0.007 0.000 0.202 339 E C 0.583 176.981 176.600 -0.337 0.000 0.877 339 E CA 0.297 56.464 56.400 -0.389 0.000 0.979 339 E CB -0.022 29.203 29.700 -0.792 0.000 0.969 339 E HN 0.590 nan 8.360 nan 0.000 0.495 340 Y N -0.158 120.196 120.300 0.091 0.000 2.467 340 Y HA 0.370 4.916 4.550 -0.007 0.000 0.250 340 Y C 0.278 176.241 175.900 0.104 0.000 1.155 340 Y CA -0.382 57.774 58.100 0.093 0.000 1.249 340 Y CB 0.684 39.205 38.460 0.101 0.000 1.146 340 Y HN 0.011 nan 8.280 nan 0.000 0.524 341 L N -0.348 121.006 121.223 0.219 0.000 2.352 341 L HA 0.801 5.137 4.340 -0.007 0.000 0.269 341 L C 0.490 177.436 176.870 0.127 0.000 1.034 341 L CA -0.089 54.860 54.840 0.180 0.000 0.806 341 L CB 1.263 43.433 42.059 0.184 0.000 1.244 341 L HN 0.268 nan 8.230 nan 0.000 0.447 342 G N 0.456 109.326 108.800 0.116 0.000 2.451 342 G HA2 0.111 4.066 3.960 -0.007 0.000 0.292 342 G HA3 0.111 4.066 3.960 -0.007 0.000 0.292 342 G C -1.652 173.306 174.900 0.098 0.000 1.427 342 G CA -0.615 44.542 45.100 0.096 0.000 0.792 342 G HN 0.429 nan 8.290 nan 0.000 0.498 343 D N 0.887 121.341 120.400 0.090 0.000 2.434 343 D HA 0.194 4.829 4.640 -0.007 0.000 0.252 343 D C -0.837 175.580 176.300 0.195 0.000 1.185 343 D CA -1.549 52.528 54.000 0.128 0.000 0.886 343 D CB 1.774 42.629 40.800 0.091 0.000 1.148 343 D HN 0.044 nan 8.370 nan 0.000 0.483 344 P HA -0.044 nan 4.420 nan 0.000 0.233 344 P C 0.220 177.595 177.300 0.124 0.000 1.167 344 P CA 0.442 63.616 63.100 0.122 0.000 0.770 344 P CB 0.483 32.220 31.700 0.061 0.000 0.837 345 D N -1.425 119.078 120.400 0.173 0.000 2.355 345 D HA 0.028 4.664 4.640 -0.007 0.000 0.218 345 D C 1.088 177.358 176.300 -0.050 0.000 1.004 345 D CA 0.707 54.751 54.000 0.073 0.000 0.880 345 D CB -0.266 40.587 40.800 0.089 0.000 0.911 345 D HN 0.240 nan 8.370 nan 0.000 0.528 346 F N -0.493 119.477 119.950 0.033 0.000 2.667 346 F HA 0.211 4.734 4.527 -0.007 0.000 0.288 346 F C 0.637 176.461 175.800 0.041 0.000 1.086 346 F CA -0.153 57.868 58.000 0.035 0.000 1.297 346 F CB 0.972 39.994 39.000 0.037 0.000 1.059 346 F HN -0.300 nan 8.300 nan 0.000 0.624 347 V N 0.268 120.317 119.914 0.225 0.000 3.007 347 V HA 0.366 4.481 4.120 -0.007 0.000 0.311 347 V C -0.958 175.214 176.094 0.130 0.000 1.120 347 V CA -1.073 61.321 62.300 0.155 0.000 0.980 347 V CB 2.272 34.187 31.823 0.154 0.000 1.033 347 V HN -0.070 nan 8.190 nan 0.000 0.429 348 K N 3.570 124.036 120.400 0.109 0.000 2.310 348 K HA 0.478 4.794 4.320 -0.007 0.000 0.290 348 K C -1.033 175.642 176.600 0.124 0.000 1.077 348 K CA -0.277 56.074 56.287 0.107 0.000 0.922 348 K CB 1.030 33.572 32.500 0.070 0.000 1.057 348 K HN 0.543 nan 8.250 nan 0.000 0.479 349 V N 7.373 127.387 119.914 0.167 0.000 2.432 349 V HA 0.169 4.285 4.120 -0.007 0.000 0.275 349 V C -1.758 174.421 176.094 0.143 0.000 1.043 349 V CA -1.578 60.831 62.300 0.182 0.000 0.925 349 V CB 1.209 33.159 31.823 0.211 0.000 0.985 349 V HN 0.752 nan 8.190 nan 0.000 0.466 350 P HA 0.021 nan 4.420 nan 0.000 0.226 350 P C 1.088 178.301 177.300 -0.145 0.000 1.783 350 P CA -0.221 62.791 63.100 -0.146 0.000 0.980 350 P CB -0.216 31.329 31.700 -0.258 0.000 1.967 351 W N 1.460 122.716 121.300 -0.073 0.000 2.374 351 W HA -0.184 4.471 4.660 -0.008 0.000 0.288 351 W C 0.663 177.135 176.519 -0.078 0.000 1.218 351 W CA 0.613 57.909 57.345 -0.083 0.000 1.245 351 W CB -1.492 27.926 29.460 -0.070 0.000 1.126 351 W HN 0.098 nan 8.180 nan 0.000 0.545 352 Q N 1.688 120.977 119.800 -0.851 0.000 2.050 352 Q HA -0.072 4.263 4.340 -0.007 0.000 0.202 352 Q C 2.803 178.625 176.000 -0.297 0.000 0.980 352 Q CA 2.870 58.254 55.803 -0.698 0.000 0.840 352 Q CB -1.112 27.091 28.738 -0.891 0.000 0.898 352 Q HN 0.334 nan 8.270 nan 0.000 0.424 353 A N 0.482 123.128 122.820 -0.290 0.000 1.902 353 A HA -0.124 4.192 4.320 -0.007 0.000 0.217 353 A C 2.071 179.539 177.584 -0.193 0.000 1.181 353 A CA 1.145 53.049 52.037 -0.222 0.000 0.623 353 A CB -0.698 18.132 19.000 -0.283 0.000 0.818 353 A HN 0.333 nan 8.150 nan 0.000 0.443 354 L N -0.130 121.012 121.223 -0.135 0.000 2.141 354 L HA -0.110 4.226 4.340 -0.007 0.000 0.209 354 L C 2.408 179.333 176.870 0.091 0.000 1.094 354 L CA 1.638 56.492 54.840 0.023 0.000 0.763 354 L CB -0.487 41.575 42.059 0.004 0.000 0.908 354 L HN 0.616 nan 8.230 nan 0.000 0.437 355 T N -4.267 110.314 114.554 0.045 0.000 3.122 355 T HA 0.031 4.377 4.350 -0.007 0.000 0.250 355 T C 0.753 175.472 174.700 0.031 0.000 1.067 355 T CA -0.419 61.712 62.100 0.053 0.000 0.966 355 T CB -0.460 68.467 68.868 0.098 0.000 1.002 355 T HN 0.132 nan 8.240 nan 0.000 0.542 356 N N 1.812 120.519 118.700 0.012 0.000 2.497 356 N HA 0.092 4.828 4.740 -0.007 0.000 0.268 356 N C 0.745 176.237 175.510 -0.029 0.000 1.171 356 N CA -0.022 53.021 53.050 -0.011 0.000 0.948 356 N CB 1.020 39.490 38.487 -0.030 0.000 1.069 356 N HN 0.292 nan 8.380 nan 0.000 0.460 357 K N 2.674 123.063 120.400 -0.018 0.000 2.228 357 K HA -0.028 4.288 4.320 -0.007 0.000 0.202 357 K C 1.654 178.219 176.600 -0.057 0.000 1.051 357 K CA 0.875 57.144 56.287 -0.031 0.000 0.960 357 K CB 0.087 32.583 32.500 -0.006 0.000 0.743 357 K HN 0.629 nan 8.250 nan 0.000 0.458 358 A N 0.804 123.605 122.820 -0.032 0.000 1.898 358 A HA -0.203 4.113 4.320 -0.007 0.000 0.216 358 A C 2.008 179.488 177.584 -0.174 0.000 1.181 358 A CA 1.173 53.212 52.037 0.005 0.000 0.620 358 A CB -0.702 18.414 19.000 0.193 0.000 0.819 358 A HN 0.375 nan 8.150 nan 0.000 0.442 359 Y N 0.940 120.786 120.300 -0.756 0.000 2.128 359 Y HA -0.163 4.382 4.550 -0.007 0.000 0.284 359 Y C 2.655 178.310 175.900 -0.408 0.000 1.154 359 Y CA 1.186 58.666 58.100 -1.034 0.000 1.149 359 Y CB -0.854 36.905 38.460 -1.167 0.000 0.976 359 Y HN 0.302 nan 8.280 nan 0.000 0.505 360 A N 0.377 122.949 122.820 -0.413 0.000 1.940 360 A HA -0.245 4.071 4.320 -0.007 0.000 0.219 360 A C 2.384 179.810 177.584 -0.264 0.000 1.176 360 A CA 2.018 53.844 52.037 -0.352 0.000 0.631 360 A CB -0.817 18.086 19.000 -0.161 0.000 0.814 360 A HN 0.538 nan 8.150 nan 0.000 0.446 361 K N 0.341 120.628 120.400 -0.187 0.000 2.097 361 K HA -0.151 4.164 4.320 -0.007 0.000 0.205 361 K C 2.290 178.801 176.600 -0.149 0.000 1.050 361 K CA 1.750 57.953 56.287 -0.140 0.000 0.938 361 K CB -0.226 32.222 32.500 -0.088 0.000 0.718 361 K HN 0.600 nan 8.250 nan 0.000 0.442 362 S N 0.678 116.289 115.700 -0.149 0.000 2.399 362 S HA -0.151 4.314 4.470 -0.007 0.000 0.231 362 S C 1.984 176.465 174.600 -0.198 0.000 1.022 362 S CA 1.166 59.309 58.200 -0.096 0.000 0.983 362 S CB -0.511 62.715 63.200 0.042 0.000 0.803 362 S HN 0.356 nan 8.310 nan 0.000 0.480 363 I N 2.085 122.436 120.570 -0.366 0.000 2.233 363 I HA -0.059 4.107 4.170 -0.007 0.000 0.243 363 I C 3.134 179.037 176.117 -0.357 0.000 1.093 363 I CA 1.001 61.986 61.300 -0.525 0.000 1.380 363 I CB -0.753 36.856 38.000 -0.651 0.000 1.067 363 I HN 0.425 nan 8.210 nan 0.000 0.413 364 A N 0.618 123.330 122.820 -0.181 0.000 1.908 364 A HA -0.262 4.054 4.320 -0.007 0.000 0.218 364 A C 1.883 179.457 177.584 -0.017 0.000 1.181 364 A CA 2.163 54.204 52.037 0.006 0.000 0.627 364 A CB -0.663 18.283 19.000 -0.090 0.000 0.818 364 A HN 0.358 nan 8.150 nan 0.000 0.445 365 D N -0.464 119.880 120.400 -0.094 0.000 2.309 365 D HA -0.116 4.519 4.640 -0.007 0.000 0.212 365 D C 1.978 178.266 176.300 -0.021 0.000 0.968 365 D CA 1.106 55.069 54.000 -0.061 0.000 0.882 365 D CB -0.242 40.523 40.800 -0.059 0.000 0.918 365 D HN 0.678 nan 8.370 nan 0.000 0.503 366 Q N -0.324 119.447 119.800 -0.048 0.000 2.398 366 Q HA 0.137 4.473 4.340 -0.007 0.000 0.204 366 Q C 0.573 176.612 176.000 0.065 0.000 0.932 366 Q CA 0.061 55.862 55.803 -0.004 0.000 0.916 366 Q CB 0.789 29.494 28.738 -0.054 0.000 1.024 366 Q HN 0.292 nan 8.270 nan 0.000 0.504 367 I N 2.180 122.800 120.570 0.084 0.000 2.533 367 I HA -0.018 4.148 4.170 -0.007 0.000 0.284 367 I C -0.034 176.159 176.117 0.127 0.000 1.109 367 I CA -0.061 61.323 61.300 0.139 0.000 1.412 367 I CB 0.396 38.495 38.000 0.165 0.000 1.396 367 I HN -0.071 nan 8.210 nan 0.000 0.543 368 D N 6.877 127.327 120.400 0.082 0.000 2.392 368 D HA 0.168 4.804 4.640 -0.007 0.000 0.228 368 D C 0.776 177.085 176.300 0.014 0.000 1.074 368 D CA -0.330 53.703 54.000 0.055 0.000 0.838 368 D CB 1.396 42.222 40.800 0.043 0.000 1.067 368 D HN 0.517 nan 8.370 nan 0.000 0.511 369 I N 3.658 124.232 120.570 0.006 0.000 2.530 369 I HA -0.232 3.933 4.170 -0.007 0.000 0.257 369 I C 0.970 177.053 176.117 -0.056 0.000 1.179 369 I CA 1.167 62.430 61.300 -0.062 0.000 1.440 369 I CB 0.138 38.101 38.000 -0.062 0.000 1.087 369 I HN 0.355 nan 8.210 nan 0.000 0.440 370 N N -0.291 118.396 118.700 -0.021 0.000 2.236 370 N HA 0.020 4.756 4.740 -0.007 0.000 0.196 370 N C -0.276 175.224 175.510 -0.017 0.000 1.114 370 N CA -0.078 52.961 53.050 -0.018 0.000 0.859 370 N CB 0.470 38.956 38.487 -0.003 0.000 0.982 370 N HN -0.027 nan 8.380 nan 0.000 0.493 371 K N 1.252 121.644 120.400 -0.013 0.000 2.652 371 K HA 0.419 4.734 4.320 -0.007 0.000 0.249 371 K C -1.423 175.171 176.600 -0.010 0.000 0.986 371 K CA -0.402 55.880 56.287 -0.010 0.000 0.867 371 K CB 1.069 33.570 32.500 0.002 0.000 1.201 371 K HN -0.027 nan 8.250 nan 0.000 0.450 372 A N 4.368 127.174 122.820 -0.023 0.000 2.492 372 A HA 0.235 4.551 4.320 -0.007 0.000 0.254 372 A C -0.278 177.294 177.584 -0.021 0.000 1.091 372 A CA -0.100 51.920 52.037 -0.028 0.000 0.768 372 A CB 0.057 19.030 19.000 -0.045 0.000 1.028 372 A HN 0.693 nan 8.150 nan 0.000 0.498 373 K N 3.913 124.304 120.400 -0.016 0.000 2.312 373 K HA 0.299 4.615 4.320 -0.007 0.000 0.287 373 K C -2.545 174.018 176.600 -0.063 0.000 1.062 373 K CA -1.736 54.537 56.287 -0.023 0.000 0.934 373 K CB 0.406 32.909 32.500 0.005 0.000 1.027 373 K HN 0.369 nan 8.250 nan 0.000 0.478 374 P HA 0.009 nan 4.420 nan 0.000 0.266 374 P C -0.067 177.184 177.300 -0.082 0.000 1.195 374 P CA 0.039 63.103 63.100 -0.060 0.000 0.768 374 P CB 0.925 32.600 31.700 -0.041 0.000 0.838 375 S N 1.398 117.042 115.700 -0.093 0.000 2.419 375 S HA -0.151 4.314 4.470 -0.007 0.000 0.233 375 S C 1.866 176.418 174.600 -0.081 0.000 1.016 375 S CA 1.653 59.788 58.200 -0.110 0.000 0.974 375 S CB -0.777 62.362 63.200 -0.102 0.000 0.786 375 S HN 0.705 nan 8.310 nan 0.000 0.492 376 S N 1.262 116.927 115.700 -0.059 0.000 2.440 376 S HA -0.087 4.379 4.470 -0.007 0.000 0.238 376 S C 1.229 175.810 174.600 -0.031 0.000 1.010 376 S CA 1.053 59.229 58.200 -0.040 0.000 0.972 376 S CB -0.245 62.937 63.200 -0.031 0.000 0.774 376 S HN 0.406 nan 8.310 nan 0.000 0.501 377 E N 0.151 120.329 120.200 -0.037 0.000 2.476 377 E HA 0.448 4.793 4.350 -0.007 0.000 0.196 377 E C -0.436 176.150 176.600 -0.023 0.000 1.029 377 E CA -0.075 56.314 56.400 -0.018 0.000 0.896 377 E CB 0.412 30.109 29.700 -0.006 0.000 1.012 377 E HN 0.614 nan 8.360 nan 0.000 0.475 378 I N 1.734 122.262 120.570 -0.069 0.000 2.354 378 I HA 0.352 4.518 4.170 -0.007 0.000 0.292 378 I C 0.023 176.118 176.117 -0.037 0.000 0.989 378 I CA -0.814 60.426 61.300 -0.099 0.000 1.188 378 I CB 0.894 38.709 38.000 -0.308 0.000 1.342 378 I HN -0.186 nan 8.210 nan 0.000 0.457 379 R N 5.481 126.001 120.500 0.033 0.000 2.892 379 R HA 0.580 4.915 4.340 -0.007 0.000 0.265 379 R C -2.603 173.766 176.300 0.115 0.000 1.025 379 R CA -2.483 53.648 56.100 0.053 0.000 0.982 379 R CB 0.561 30.897 30.300 0.060 0.000 1.185 379 R HN 0.206 nan 8.270 nan 0.000 0.484 380 P HA 0.007 nan 4.420 nan 0.000 0.263 380 P C 0.130 177.612 177.300 0.302 0.000 1.175 380 P CA 0.293 63.496 63.100 0.173 0.000 0.761 380 P CB 0.313 31.988 31.700 -0.042 0.000 0.794 381 G N 2.741 111.813 108.800 0.452 0.000 2.569 381 G HA2 0.147 4.103 3.960 -0.007 0.000 0.249 381 G HA3 0.147 4.103 3.960 -0.007 0.000 0.249 381 G C -0.342 174.730 174.900 0.286 0.000 1.216 381 G CA -0.529 44.827 45.100 0.427 0.000 0.845 381 G HN 0.285 nan 8.290 nan 0.000 0.568 382 K N 1.547 122.078 120.400 0.218 0.000 2.310 382 K HA 0.184 4.500 4.320 -0.007 0.000 0.290 382 K C 0.967 177.578 176.600 0.019 0.000 1.077 382 K CA -0.167 56.191 56.287 0.119 0.000 0.922 382 K CB 1.396 33.962 32.500 0.109 0.000 1.057 382 K HN 0.357 nan 8.250 nan 0.000 0.479 383 L N 1.607 122.769 121.223 -0.101 0.000 2.477 383 L HA 0.016 4.351 4.340 -0.007 0.000 0.220 383 L C 2.119 178.902 176.870 -0.145 0.000 1.106 383 L CA 0.297 55.006 54.840 -0.218 0.000 0.851 383 L CB -0.202 41.589 42.059 -0.445 0.000 0.994 383 L HN 0.627 nan 8.230 nan 0.000 0.462 384 A N 1.544 124.283 122.820 -0.134 0.000 1.927 384 A HA -0.174 4.142 4.320 -0.007 0.000 0.220 384 A C -0.087 177.361 177.584 -0.227 0.000 1.185 384 A CA 1.894 53.842 52.037 -0.147 0.000 0.639 384 A CB -1.792 17.147 19.000 -0.101 0.000 0.820 384 A HN 0.313 nan 8.150 nan 0.000 0.451 385 P HA -0.068 nan 4.420 nan 0.000 0.226 385 P C 0.148 177.052 177.300 -0.661 0.000 1.153 385 P CA 0.942 63.696 63.100 -0.577 0.000 0.777 385 P CB -0.115 31.089 31.700 -0.826 0.000 0.794 386 Y N -1.202 119.017 120.300 -0.134 0.000 2.481 386 Y HA 0.239 4.785 4.550 -0.007 0.000 0.247 386 Y C 1.183 176.975 175.900 -0.181 0.000 1.151 386 Y CA -0.528 57.486 58.100 -0.144 0.000 1.238 386 Y CB -0.165 38.193 38.460 -0.170 0.000 1.179 386 Y HN -0.053 nan 8.280 nan 0.000 0.524 387 E N 0.000 120.139 120.200 -0.101 0.000 2.725 387 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 387 E CA 0.000 56.318 56.400 -0.137 0.000 0.976 387 E CB 0.000 29.612 29.700 -0.146 0.000 0.812 387 E HN 0.000 nan 8.360 nan 0.000 0.440