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 1i6v_1_B DATA FIRST_RESID 3 DATA SEQUENCE ESKLKAPVFT ATTQGDHYGE FVLEPLERGF GVTLGNPLRR ILLSSIPGTA DATA SEQUENCE VTSVYIEDVL HEFSTIPGVK EDVVEIILNL KELVVRFLDP KMASTTLILR DATA SEQUENCE AEGPKEVRAV DFTPSADVEI MNPDLHIATL EEGGKLYMEV RVDRGVGYVP DATA SEQUENCE AERHGIKDRI NAIPVDAIFS PVRRVAFQVE DTRLGQRTDL DKLTLRIWTD DATA SEQUENCE GSVTPLEALN QAVAILKEHL NYFANPEASS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.598 176.600 -0.003 0.000 1.382 3 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 3 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 4 S N -1.742 113.956 115.700 -0.002 0.000 2.322 4 S HA 0.568 5.038 4.470 -0.000 0.000 0.321 4 S C 0.189 174.789 174.600 -0.000 0.000 0.712 4 S CA 0.466 58.665 58.200 -0.002 0.000 0.793 4 S CB 0.093 63.292 63.200 -0.001 0.000 1.162 4 S HN 1.675 nan 8.310 nan 0.000 0.475 5 K N 0.180 120.578 120.400 -0.002 0.000 3.270 5 K HA 0.612 4.932 4.320 -0.000 0.000 0.236 5 K C 1.503 178.097 176.600 -0.010 0.000 2.773 5 K CA 0.946 57.232 56.287 -0.002 0.000 1.398 5 K CB -2.504 29.997 32.500 0.001 0.000 2.963 5 K HN 1.938 nan 8.250 nan 0.000 0.308 6 L N 0.935 122.151 121.223 -0.012 0.000 5.859 6 L HA -0.220 4.120 4.340 -0.000 0.000 0.053 6 L C 1.136 177.988 176.870 -0.030 0.000 1.796 6 L CA 2.999 57.828 54.840 -0.019 0.000 1.897 6 L CB -1.990 40.058 42.059 -0.017 0.000 2.475 6 L HN 0.969 nan 8.230 nan 0.000 0.914 7 K N 1.719 122.098 120.400 -0.036 0.000 3.226 7 K HA 0.622 4.942 4.320 -0.000 0.000 0.268 7 K C 0.120 176.690 176.600 -0.049 0.000 1.217 7 K CA 0.825 57.082 56.287 -0.051 0.000 1.242 7 K CB -0.250 32.220 32.500 -0.050 0.000 1.389 7 K HN 1.650 nan 8.250 nan 0.000 0.406 8 A N 2.252 125.048 122.820 -0.040 0.000 2.601 8 A HA 0.187 4.507 4.320 -0.000 0.000 0.292 8 A C -2.741 174.833 177.584 -0.018 0.000 1.284 8 A CA -1.155 50.861 52.037 -0.034 0.000 0.893 8 A CB 0.176 19.159 19.000 -0.028 0.000 1.440 8 A HN 0.116 nan 8.150 nan 0.000 0.510 9 P HA 0.307 nan 4.420 nan 0.000 0.272 9 P C -0.152 177.175 177.300 0.043 0.000 1.223 9 P CA 0.086 63.195 63.100 0.015 0.000 0.784 9 P CB 1.205 32.917 31.700 0.020 0.000 0.923 10 V N 3.724 123.672 119.914 0.057 0.000 2.368 10 V HA 0.104 4.224 4.120 -0.000 0.000 0.266 10 V C 0.316 176.486 176.094 0.128 0.000 1.045 10 V CA -0.372 61.972 62.300 0.072 0.000 0.899 10 V CB -0.387 31.457 31.823 0.035 0.000 1.006 10 V HN 0.410 nan 8.190 nan 0.000 0.470 11 F N 4.635 124.562 119.950 -0.039 0.000 2.438 11 F HA 0.417 4.943 4.527 -0.000 0.000 0.360 11 F C 0.685 176.445 175.800 -0.066 0.000 1.118 11 F CA 0.052 58.021 58.000 -0.052 0.000 1.164 11 F CB 0.629 39.581 39.000 -0.081 0.000 1.131 11 F HN 0.447 nan 8.300 nan 0.000 0.527 12 T N 6.750 121.088 114.554 -0.359 0.000 2.809 12 T HA 0.700 5.050 4.350 -0.000 0.000 0.296 12 T C 0.108 174.576 174.700 -0.388 0.000 1.015 12 T CA -0.483 61.437 62.100 -0.301 0.000 0.954 12 T CB 0.934 69.719 68.868 -0.139 0.000 0.950 12 T HN 0.723 nan 8.240 nan 0.000 0.450 13 A N 2.567 125.152 122.820 -0.392 0.000 2.257 13 A HA 0.756 5.075 4.320 -0.000 0.000 0.290 13 A C 1.019 178.575 177.584 -0.047 0.000 1.201 13 A CA -0.423 51.468 52.037 -0.244 0.000 0.863 13 A CB 0.395 19.131 19.000 -0.441 0.000 1.256 13 A HN 0.726 nan 8.150 nan 0.000 0.506 14 T N -0.351 114.242 114.554 0.065 0.000 3.080 14 T HA 0.101 4.450 4.350 -0.000 0.000 0.280 14 T C 0.253 174.914 174.700 -0.064 0.000 0.926 14 T CA 0.692 62.745 62.100 -0.078 0.000 0.883 14 T CB -0.381 68.342 68.868 -0.242 0.000 1.194 14 T HN 1.486 nan 8.240 nan 0.000 0.541 15 T N 1.799 116.383 114.554 0.050 0.000 3.107 15 T HA -0.281 4.069 4.350 -0.000 0.000 0.431 15 T C 0.910 175.611 174.700 0.001 0.000 0.773 15 T CA 0.929 63.058 62.100 0.049 0.000 2.334 15 T CB -1.273 67.614 68.868 0.031 0.000 1.592 15 T HN 0.286 nan 8.240 nan 0.000 0.542 16 Q N 1.306 121.084 119.800 -0.036 0.000 2.576 16 Q HA 0.243 4.583 4.340 -0.000 0.000 0.218 16 Q C 1.655 177.710 176.000 0.092 0.000 0.983 16 Q CA 2.132 57.936 55.803 0.002 0.000 0.920 16 Q CB -0.748 27.991 28.738 0.002 0.000 0.973 16 Q HN 1.360 nan 8.270 nan 0.000 0.528 17 G N 0.019 108.866 108.800 0.077 0.000 2.893 17 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.222 17 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.222 17 G C 0.206 175.147 174.900 0.068 0.000 1.345 17 G CA 0.015 45.154 45.100 0.064 0.000 1.129 17 G HN 0.450 nan 8.290 nan 0.000 0.560 18 D N 1.688 122.099 120.400 0.018 0.000 2.312 18 D HA 0.046 4.685 4.640 -0.000 0.000 0.211 18 D C 1.019 177.354 176.300 0.059 0.000 0.964 18 D CA 1.927 55.912 54.000 -0.026 0.000 0.877 18 D CB -0.300 40.414 40.800 -0.143 0.000 0.924 18 D HN 1.056 nan 8.370 nan 0.000 0.515 19 H N -4.004 115.102 119.070 0.060 0.000 3.054 19 H HA 0.232 4.788 4.556 -0.000 0.000 0.271 19 H C -0.719 174.628 175.328 0.032 0.000 1.551 19 H CA -1.293 54.792 56.048 0.062 0.000 1.196 19 H CB 0.327 30.156 29.762 0.110 0.000 1.867 19 H HN -0.096 nan 8.280 nan 0.000 0.637 20 Y N 0.570 120.706 120.300 -0.274 0.000 2.971 20 Y HA -0.212 4.338 4.550 -0.000 0.000 0.174 20 Y C -0.051 175.557 175.900 -0.487 0.000 1.576 20 Y CA -0.043 57.635 58.100 -0.703 0.000 0.872 20 Y CB -0.799 37.175 38.460 -0.811 0.000 1.396 20 Y HN 0.907 nan 8.280 nan 0.000 0.377 21 G N 4.366 112.952 108.800 -0.357 0.000 3.506 21 G HA2 0.115 4.075 3.960 -0.000 0.000 0.268 21 G HA3 0.115 4.075 3.960 -0.000 0.000 0.268 21 G C -0.159 174.028 174.900 -1.188 0.000 0.959 21 G CA -0.253 44.482 45.100 -0.607 0.000 1.823 21 G HN 0.665 nan 8.290 nan 0.000 0.615 22 E N 1.345 121.122 120.200 -0.705 0.000 2.498 22 E HA 0.149 4.499 4.350 -0.000 0.000 0.252 22 E C -0.478 176.045 176.600 -0.127 0.000 1.025 22 E CA 0.232 56.329 56.400 -0.505 0.000 0.938 22 E CB 0.227 29.584 29.700 -0.572 0.000 0.947 22 E HN 0.401 nan 8.360 nan 0.000 0.478 23 F N 2.654 122.480 119.950 -0.206 0.000 2.579 23 F HA 0.577 5.104 4.527 -0.000 0.000 0.324 23 F C -0.153 175.500 175.800 -0.245 0.000 1.058 23 F CA -1.428 56.381 58.000 -0.319 0.000 0.944 23 F CB 1.986 40.777 39.000 -0.347 0.000 1.245 23 F HN 0.065 nan 8.300 nan 0.000 0.477 24 V N 3.449 123.277 119.914 -0.144 0.000 2.722 24 V HA 0.113 4.233 4.120 -0.000 0.000 0.260 24 V C -0.820 175.267 176.094 -0.013 0.000 0.941 24 V CA -0.562 61.710 62.300 -0.045 0.000 0.888 24 V CB 1.170 32.969 31.823 -0.040 0.000 1.059 24 V HN 0.514 nan 8.190 nan 0.000 0.486 25 L N 1.063 122.382 121.223 0.160 0.000 2.371 25 L HA 0.720 5.060 4.340 -0.000 0.000 0.272 25 L C 0.445 177.402 176.870 0.145 0.000 1.124 25 L CA 0.739 55.747 54.840 0.279 0.000 0.816 25 L CB 0.829 43.143 42.059 0.424 0.000 1.129 25 L HN 0.576 nan 8.230 nan 0.000 0.448 26 E N 2.937 123.199 120.200 0.104 0.000 3.651 26 E HA 0.410 4.760 4.350 -0.000 0.000 0.355 26 E C -2.056 174.580 176.600 0.059 0.000 0.603 26 E CA -1.354 55.089 56.400 0.071 0.000 1.746 26 E CB 0.210 29.938 29.700 0.048 0.000 2.323 26 E HN 0.635 nan 8.360 nan 0.000 0.497 27 P HA -0.054 nan 4.420 nan 0.000 0.257 27 P C -1.193 176.120 177.300 0.022 0.000 1.162 27 P CA 1.224 64.342 63.100 0.030 0.000 0.762 27 P CB 0.090 31.799 31.700 0.016 0.000 0.753 28 L N 2.032 123.278 121.223 0.039 0.000 2.455 28 L HA 0.363 4.703 4.340 -0.000 0.000 0.264 28 L C 0.281 177.196 176.870 0.075 0.000 0.968 28 L CA -1.198 53.661 54.840 0.031 0.000 0.827 28 L CB 2.219 44.336 42.059 0.098 0.000 1.317 28 L HN 0.153 nan 8.230 nan 0.000 0.407 29 E N 2.655 122.883 120.200 0.046 0.000 2.465 29 E HA 0.004 4.354 4.350 -0.000 0.000 0.260 29 E C -0.075 176.688 176.600 0.270 0.000 0.980 29 E CA -0.120 56.361 56.400 0.134 0.000 0.927 29 E CB 0.511 30.277 29.700 0.112 0.000 0.934 29 E HN 0.406 nan 8.360 nan 0.000 0.459 30 R N 3.444 124.043 120.500 0.164 0.000 2.955 30 R HA 0.074 4.414 4.340 -0.000 0.000 0.334 30 R C 0.577 176.958 176.300 0.135 0.000 0.778 30 R CA 0.937 57.117 56.100 0.132 0.000 1.110 30 R CB -0.677 29.670 30.300 0.078 0.000 0.889 30 R HN 0.657 nan 8.270 nan 0.000 0.396 31 G N 1.948 110.811 108.800 0.105 0.000 2.245 31 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.116 31 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.116 31 G C -0.253 174.422 174.900 -0.376 0.000 1.054 31 G CA -0.194 44.850 45.100 -0.094 0.000 0.728 31 G HN 0.582 nan 8.290 nan 0.000 0.483 32 F N -0.968 119.004 119.950 0.035 0.000 2.897 32 F HA 0.269 4.796 4.527 -0.000 0.000 0.377 32 F C 2.316 178.145 175.800 0.048 0.000 0.917 32 F CA 0.724 58.742 58.000 0.030 0.000 1.079 32 F CB -0.001 39.011 39.000 0.018 0.000 1.068 32 F HN 0.209 nan 8.300 nan 0.000 0.581 33 G N 0.398 109.328 108.800 0.217 0.000 2.462 33 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.220 33 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.220 33 G C 1.450 176.466 174.900 0.193 0.000 1.121 33 G CA 1.705 46.921 45.100 0.193 0.000 0.758 33 G HN 0.214 nan 8.290 nan 0.000 0.559 34 V N 0.665 120.663 119.914 0.140 0.000 2.326 34 V HA -0.088 4.032 4.120 -0.000 0.000 0.238 34 V C 2.960 179.078 176.094 0.039 0.000 1.038 34 V CA 2.031 64.412 62.300 0.134 0.000 1.032 34 V CB -1.208 30.654 31.823 0.065 0.000 0.675 34 V HN 0.348 nan 8.190 nan 0.000 0.467 35 T N 1.133 115.661 114.554 -0.044 0.000 2.795 35 T HA -0.220 4.130 4.350 -0.000 0.000 0.266 35 T C 1.539 176.238 174.700 -0.001 0.000 1.056 35 T CA 1.903 63.951 62.100 -0.086 0.000 1.141 35 T CB -0.294 68.412 68.868 -0.270 0.000 0.840 35 T HN 0.299 nan 8.240 nan 0.000 0.493 36 L N -0.495 120.749 121.223 0.035 0.000 2.670 36 L HA 0.328 4.668 4.340 -0.000 0.000 0.177 36 L C 3.061 179.869 176.870 -0.105 0.000 1.181 36 L CA 0.641 55.486 54.840 0.008 0.000 0.856 36 L CB -1.427 40.671 42.059 0.065 0.000 1.205 36 L HN 0.266 nan 8.230 nan 0.000 0.506 37 G N 0.871 109.581 108.800 -0.151 0.000 2.728 37 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.224 37 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.224 37 G C 1.241 175.609 174.900 -0.887 0.000 1.123 37 G CA 1.900 46.691 45.100 -0.516 0.000 0.755 37 G HN 0.448 nan 8.290 nan 0.000 0.622 38 N N 0.664 119.026 118.700 -0.564 0.000 2.048 38 N HA -0.073 4.667 4.740 -0.000 0.000 0.193 38 N C -0.244 175.154 175.510 -0.187 0.000 1.061 38 N CA 1.283 54.135 53.050 -0.331 0.000 0.849 38 N CB -0.255 38.227 38.487 -0.009 0.000 1.044 38 N HN 0.150 nan 8.380 nan 0.000 0.429 39 P HA -0.186 nan 4.420 nan 0.000 0.218 39 P C 1.403 178.661 177.300 -0.069 0.000 1.154 39 P CA 1.078 64.139 63.100 -0.065 0.000 0.872 39 P CB -0.001 31.671 31.700 -0.048 0.000 0.790 40 L N -0.676 120.489 121.223 -0.096 0.000 1.976 40 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 40 L C 2.633 179.464 176.870 -0.066 0.000 1.071 40 L CA 1.962 56.764 54.840 -0.064 0.000 0.746 40 L CB -1.916 40.108 42.059 -0.057 0.000 0.890 40 L HN 0.083 nan 8.230 nan 0.000 0.432 41 R N 0.912 121.323 120.500 -0.148 0.000 2.096 41 R HA -0.214 4.126 4.340 -0.000 0.000 0.240 41 R C 2.252 178.549 176.300 -0.005 0.000 1.139 41 R CA 1.767 57.819 56.100 -0.080 0.000 0.952 41 R CB -0.546 29.661 30.300 -0.154 0.000 0.854 41 R HN 0.312 nan 8.270 nan 0.000 0.436 42 R N 0.299 120.788 120.500 -0.019 0.000 2.109 42 R HA -0.104 4.236 4.340 -0.000 0.000 0.227 42 R C 2.621 178.928 176.300 0.012 0.000 1.132 42 R CA 2.237 58.343 56.100 0.010 0.000 0.907 42 R CB -0.557 29.743 30.300 -0.000 0.000 0.825 42 R HN 0.312 nan 8.270 nan 0.000 0.432 43 I N 1.289 121.857 120.570 -0.003 0.000 2.181 43 I HA -0.352 3.818 4.170 -0.000 0.000 0.247 43 I C 2.371 178.506 176.117 0.029 0.000 1.081 43 I CA 0.898 62.201 61.300 0.005 0.000 1.340 43 I CB -0.382 37.614 38.000 -0.007 0.000 1.036 43 I HN 0.335 nan 8.210 nan 0.000 0.417 44 L N 0.419 121.660 121.223 0.030 0.000 1.997 44 L HA -0.250 4.090 4.340 -0.000 0.000 0.216 44 L C 2.439 179.348 176.870 0.065 0.000 1.074 44 L CA 2.027 56.898 54.840 0.051 0.000 0.763 44 L CB -1.136 40.952 42.059 0.048 0.000 0.890 44 L HN 0.280 nan 8.230 nan 0.000 0.434 45 L N -1.845 119.415 121.223 0.062 0.000 2.362 45 L HA -0.143 4.197 4.340 -0.000 0.000 0.219 45 L C 1.348 178.265 176.870 0.078 0.000 1.134 45 L CA 0.230 55.111 54.840 0.068 0.000 0.807 45 L CB -0.235 41.857 42.059 0.056 0.000 0.927 45 L HN 0.249 nan 8.230 nan 0.000 0.447 46 S N -1.978 113.765 115.700 0.071 0.000 3.565 46 S HA 0.229 4.699 4.470 -0.000 0.000 0.242 46 S C 0.131 174.777 174.600 0.077 0.000 1.023 46 S CA -0.624 57.625 58.200 0.082 0.000 1.300 46 S CB 0.951 64.190 63.200 0.066 0.000 1.198 46 S HN 0.117 nan 8.310 nan 0.000 0.697 47 S N 1.070 116.811 115.700 0.068 0.000 4.588 47 S HA -0.094 4.376 4.470 -0.000 0.000 0.498 47 S C -0.501 174.138 174.600 0.064 0.000 0.720 47 S CA 0.617 58.855 58.200 0.062 0.000 1.257 47 S CB -1.454 61.776 63.200 0.049 0.000 1.968 47 S HN 0.465 nan 8.310 nan 0.000 0.362 48 I N 3.869 124.476 120.570 0.061 0.000 2.748 48 I HA 0.123 4.293 4.170 -0.000 0.000 0.283 48 I C -2.478 173.662 176.117 0.039 0.000 1.653 48 I CA -1.429 59.906 61.300 0.058 0.000 1.093 48 I CB 2.235 40.277 38.000 0.070 0.000 1.545 48 I HN 0.294 nan 8.210 nan 0.000 0.429 49 P HA 0.106 nan 4.420 nan 0.000 0.267 49 P C -0.204 177.073 177.300 -0.038 0.000 1.195 49 P CA 0.475 63.562 63.100 -0.021 0.000 0.773 49 P CB 1.143 32.854 31.700 0.019 0.000 0.837 50 G N -0.244 108.483 108.800 -0.121 0.000 3.058 50 G HA2 0.628 4.588 3.960 -0.000 0.000 0.282 50 G HA3 0.628 4.588 3.960 -0.000 0.000 0.282 50 G C -1.314 173.464 174.900 -0.202 0.000 1.248 50 G CA -0.445 44.606 45.100 -0.082 0.000 0.822 50 G HN 0.655 nan 8.290 nan 0.000 0.579 51 T N -1.580 112.941 114.554 -0.056 0.000 3.706 51 T HA 0.605 4.955 4.350 -0.000 0.000 0.292 51 T C -1.068 173.664 174.700 0.052 0.000 0.693 51 T CA 0.545 62.591 62.100 -0.091 0.000 1.126 51 T CB -0.286 68.460 68.868 -0.204 0.000 1.043 51 T HN 1.713 nan 8.240 nan 0.000 0.501 52 A N 3.987 126.934 122.820 0.212 0.000 2.359 52 A HA 0.793 5.113 4.320 -0.000 0.000 0.303 52 A C 0.132 177.739 177.584 0.037 0.000 1.066 52 A CA -0.638 51.449 52.037 0.083 0.000 0.730 52 A CB 1.606 20.568 19.000 -0.064 0.000 1.211 52 A HN 0.789 nan 8.150 nan 0.000 0.439 53 V N 1.601 121.507 119.914 -0.013 0.000 2.953 53 V HA 0.146 4.266 4.120 -0.000 0.000 0.304 53 V C 1.521 177.590 176.094 -0.043 0.000 1.138 53 V CA 1.929 64.227 62.300 -0.003 0.000 1.266 53 V CB 1.353 33.176 31.823 0.001 0.000 0.923 53 V HN 1.184 nan 8.190 nan 0.000 0.505 54 T N 1.208 115.757 114.554 -0.009 0.000 3.147 54 T HA 0.186 4.536 4.350 -0.000 0.000 0.275 54 T C 0.094 174.789 174.700 -0.008 0.000 0.879 54 T CA 0.602 62.676 62.100 -0.042 0.000 0.863 54 T CB 0.100 68.966 68.868 -0.003 0.000 1.236 54 T HN 0.702 nan 8.240 nan 0.000 0.582 55 S N 0.843 116.556 115.700 0.022 0.000 2.592 55 S HA 0.674 5.144 4.470 -0.000 0.000 0.275 55 S C -1.290 173.338 174.600 0.047 0.000 1.169 55 S CA -0.422 57.797 58.200 0.033 0.000 0.958 55 S CB 1.375 64.603 63.200 0.045 0.000 1.095 55 S HN 0.287 nan 8.310 nan 0.000 0.471 56 V N 4.734 124.676 119.914 0.046 0.000 2.919 56 V HA 0.681 4.801 4.120 -0.000 0.000 0.316 56 V C -0.896 175.270 176.094 0.120 0.000 1.077 56 V CA -0.858 61.478 62.300 0.060 0.000 0.977 56 V CB 1.720 33.562 31.823 0.032 0.000 1.039 56 V HN 0.898 nan 8.190 nan 0.000 0.441 57 Y N 2.853 123.118 120.300 -0.058 0.000 2.396 57 Y HA 0.737 5.287 4.550 -0.000 0.000 0.332 57 Y C -1.315 174.529 175.900 -0.094 0.000 1.034 57 Y CA -1.141 56.922 58.100 -0.062 0.000 1.057 57 Y CB 1.819 40.252 38.460 -0.044 0.000 1.220 57 Y HN 0.609 nan 8.280 nan 0.000 0.440 58 I N 5.664 126.285 120.570 0.085 0.000 2.448 58 I HA 0.197 4.367 4.170 -0.000 0.000 0.281 58 I C -0.452 175.643 176.117 -0.038 0.000 1.027 58 I CA -0.884 60.309 61.300 -0.178 0.000 1.111 58 I CB 1.525 39.488 38.000 -0.062 0.000 1.236 58 I HN 0.628 nan 8.210 nan 0.000 0.452 59 E N 6.265 126.332 120.200 -0.221 0.000 2.696 59 E HA -0.114 4.236 4.350 -0.000 0.000 0.270 59 E C -0.139 176.547 176.600 0.143 0.000 0.958 59 E CA 1.558 58.047 56.400 0.148 0.000 0.964 59 E CB 0.381 30.167 29.700 0.143 0.000 0.948 59 E HN 0.728 nan 8.360 nan 0.000 0.472 60 D N 1.287 121.784 120.400 0.162 0.000 5.162 60 D HA -0.178 4.462 4.640 -0.000 0.000 0.135 60 D C -0.770 175.558 176.300 0.047 0.000 0.601 60 D CA 1.003 55.050 54.000 0.078 0.000 1.023 60 D CB -1.086 39.742 40.800 0.047 0.000 0.751 60 D HN 0.370 nan 8.370 nan 0.000 0.585 61 V N 3.773 123.701 119.914 0.023 0.000 2.439 61 V HA 0.154 4.274 4.120 -0.000 0.000 0.271 61 V C 1.944 177.990 176.094 -0.080 0.000 1.040 61 V CA 0.058 62.344 62.300 -0.023 0.000 1.002 61 V CB 0.140 31.955 31.823 -0.013 0.000 1.000 61 V HN 0.286 nan 8.190 nan 0.000 0.477 62 L N 4.614 125.730 121.223 -0.179 0.000 2.111 62 L HA -0.137 4.203 4.340 -0.000 0.000 0.247 62 L C 1.656 178.310 176.870 -0.359 0.000 1.075 62 L CA 1.139 55.765 54.840 -0.358 0.000 0.881 62 L CB -0.835 40.801 42.059 -0.704 0.000 0.930 62 L HN 0.696 nan 8.230 nan 0.000 0.423 63 H N 0.002 118.912 119.070 -0.265 0.000 2.619 63 H HA -0.136 4.420 4.556 -0.000 0.000 0.401 63 H C 1.182 176.187 175.328 -0.539 0.000 1.988 63 H CA 0.854 56.590 56.048 -0.520 0.000 1.444 63 H CB 0.072 29.211 29.762 -1.039 0.000 1.541 63 H HN 0.416 nan 8.280 nan 0.000 0.540 64 E N 0.489 120.398 120.200 -0.485 0.000 2.122 64 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 64 E C 0.260 176.740 176.600 -0.201 0.000 0.977 64 E CA -0.012 56.227 56.400 -0.269 0.000 0.820 64 E CB -0.002 29.617 29.700 -0.134 0.000 0.770 64 E HN 0.435 nan 8.360 nan 0.000 0.462 65 F N 1.581 121.574 119.950 0.072 0.000 2.670 65 F HA 0.343 4.870 4.527 -0.000 0.000 0.345 65 F C 0.053 175.883 175.800 0.051 0.000 1.303 65 F CA -0.401 57.628 58.000 0.048 0.000 1.172 65 F CB -0.378 38.644 39.000 0.036 0.000 1.602 65 F HN -0.172 nan 8.300 nan 0.000 0.679 66 S N 0.965 116.751 115.700 0.143 0.000 2.843 66 S HA 0.828 5.298 4.470 -0.000 0.000 0.301 66 S C -1.040 173.601 174.600 0.068 0.000 1.206 66 S CA -0.499 57.767 58.200 0.111 0.000 0.875 66 S CB 1.858 65.092 63.200 0.057 0.000 1.248 66 S HN 0.397 nan 8.310 nan 0.000 0.555 67 T N 1.428 116.013 114.554 0.052 0.000 3.295 67 T HA 0.493 4.843 4.350 -0.000 0.000 0.331 67 T C -1.696 173.021 174.700 0.029 0.000 1.142 67 T CA -0.275 61.847 62.100 0.037 0.000 1.078 67 T CB 0.847 69.738 68.868 0.038 0.000 1.150 67 T HN 0.421 nan 8.240 nan 0.000 0.465 68 I N 5.233 125.816 120.570 0.021 0.000 2.312 68 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 68 I C -2.127 174.000 176.117 0.017 0.000 1.008 68 I CA -2.339 58.972 61.300 0.018 0.000 1.226 68 I CB 0.883 38.890 38.000 0.012 0.000 1.371 68 I HN 0.342 nan 8.210 nan 0.000 0.468 69 P HA 0.133 nan 4.420 nan 0.000 0.266 69 P C 0.607 177.916 177.300 0.013 0.000 1.193 69 P CA 0.353 63.462 63.100 0.015 0.000 0.770 69 P CB 0.460 32.168 31.700 0.014 0.000 0.836 70 G N 0.415 109.223 108.800 0.014 0.000 2.272 70 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.280 70 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.280 70 G C -0.316 174.593 174.900 0.016 0.000 1.067 70 G CA -0.056 45.052 45.100 0.013 0.000 0.902 70 G HN 0.530 nan 8.290 nan 0.000 0.500 71 V N -0.200 119.726 119.914 0.020 0.000 2.663 71 V HA 0.273 4.393 4.120 -0.000 0.000 0.286 71 V C 1.214 177.328 176.094 0.034 0.000 1.085 71 V CA -0.155 62.162 62.300 0.028 0.000 0.916 71 V CB 1.449 33.286 31.823 0.023 0.000 1.039 71 V HN 0.398 nan 8.190 nan 0.000 0.453 72 K N 1.903 122.331 120.400 0.046 0.000 2.228 72 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 72 K C 0.849 177.462 176.600 0.022 0.000 1.045 72 K CA 1.722 58.034 56.287 0.041 0.000 0.931 72 K CB 0.425 32.963 32.500 0.064 0.000 0.727 72 K HN 0.733 nan 8.250 nan 0.000 0.458 73 E N 0.576 120.792 120.200 0.026 0.000 3.466 73 E HA 0.133 4.483 4.350 -0.000 0.000 0.265 73 E C -0.732 175.874 176.600 0.010 0.000 1.291 73 E CA -0.315 56.086 56.400 0.001 0.000 1.226 73 E CB 0.627 30.327 29.700 0.001 0.000 1.404 73 E HN 0.306 nan 8.360 nan 0.000 0.697 74 D N -1.007 119.398 120.400 0.007 0.000 2.977 74 D HA 0.101 4.741 4.640 -0.000 0.000 0.220 74 D C 0.764 177.073 176.300 0.015 0.000 1.267 74 D CA -0.535 53.474 54.000 0.016 0.000 0.884 74 D CB 1.157 41.970 40.800 0.020 0.000 1.667 74 D HN 0.221 nan 8.370 nan 0.000 0.536 75 V N 1.633 121.555 119.914 0.014 0.000 2.408 75 V HA -0.453 3.667 4.120 -0.000 0.000 0.232 75 V C 2.529 178.629 176.094 0.009 0.000 1.032 75 V CA 2.809 65.113 62.300 0.007 0.000 1.099 75 V CB -1.616 30.206 31.823 -0.003 0.000 0.912 75 V HN 0.646 nan 8.190 nan 0.000 0.483 76 V N -0.151 119.772 119.914 0.016 0.000 2.250 76 V HA -0.366 3.753 4.120 -0.000 0.000 0.250 76 V C 2.522 178.622 176.094 0.010 0.000 1.060 76 V CA 2.729 65.038 62.300 0.016 0.000 1.030 76 V CB -0.857 30.980 31.823 0.023 0.000 0.643 76 V HN 0.701 nan 8.190 nan 0.000 0.445 77 E N 0.166 120.368 120.200 0.003 0.000 2.049 77 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 77 E C 1.820 178.424 176.600 0.006 0.000 1.007 77 E CA 1.946 58.340 56.400 -0.010 0.000 0.809 77 E CB -0.434 29.246 29.700 -0.033 0.000 0.749 77 E HN 0.559 nan 8.360 nan 0.000 0.450 78 I N 0.451 121.032 120.570 0.018 0.000 2.076 78 I HA -0.300 3.870 4.170 -0.000 0.000 0.237 78 I C 2.299 178.438 176.117 0.037 0.000 1.059 78 I CA 1.031 62.355 61.300 0.040 0.000 1.317 78 I CB -0.447 37.571 38.000 0.029 0.000 1.037 78 I HN 0.236 nan 8.210 nan 0.000 0.398 79 I N 0.381 120.965 120.570 0.023 0.000 2.141 79 I HA -0.383 3.787 4.170 -0.000 0.000 0.243 79 I C 2.505 178.634 176.117 0.020 0.000 1.035 79 I CA 2.161 63.472 61.300 0.018 0.000 1.302 79 I CB -0.980 37.026 38.000 0.010 0.000 1.006 79 I HN 0.288 nan 8.210 nan 0.000 0.413 80 L N -0.228 121.005 121.223 0.017 0.000 2.027 80 L HA -0.214 4.126 4.340 -0.000 0.000 0.206 80 L C 2.367 179.251 176.870 0.023 0.000 1.074 80 L CA 1.228 56.078 54.840 0.016 0.000 0.745 80 L CB -0.929 41.135 42.059 0.009 0.000 0.898 80 L HN 0.336 nan 8.230 nan 0.000 0.433 81 N N 0.600 119.320 118.700 0.033 0.000 2.011 81 N HA -0.248 4.492 4.740 -0.000 0.000 0.199 81 N C 1.879 177.420 175.510 0.053 0.000 1.047 81 N CA 1.506 54.588 53.050 0.052 0.000 0.863 81 N CB -0.571 37.969 38.487 0.088 0.000 1.056 81 N HN 0.103 nan 8.380 nan 0.000 0.427 82 L N 2.168 123.433 121.223 0.070 0.000 2.054 82 L HA -0.249 4.091 4.340 -0.000 0.000 0.220 82 L C 2.102 178.985 176.870 0.023 0.000 1.081 82 L CA 1.814 56.698 54.840 0.073 0.000 0.780 82 L CB -0.639 41.469 42.059 0.082 0.000 0.893 82 L HN 0.181 nan 8.230 nan 0.000 0.438 83 K N -0.764 119.642 120.400 0.011 0.000 2.160 83 K HA -0.210 4.110 4.320 -0.000 0.000 0.206 83 K C 1.601 178.197 176.600 -0.006 0.000 1.047 83 K CA 1.813 58.095 56.287 -0.009 0.000 0.930 83 K CB -0.188 32.310 32.500 -0.003 0.000 0.720 83 K HN 0.540 nan 8.250 nan 0.000 0.450 84 E N 0.707 120.909 120.200 0.004 0.000 2.476 84 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 84 E C -0.282 176.311 176.600 -0.012 0.000 1.064 84 E CA -0.310 56.093 56.400 0.004 0.000 0.866 84 E CB 0.162 29.871 29.700 0.015 0.000 0.952 84 E HN 0.069 nan 8.360 nan 0.000 0.492 85 L N 1.513 122.717 121.223 -0.032 0.000 2.416 85 L HA 0.045 4.385 4.340 -0.000 0.000 0.272 85 L C -0.526 176.297 176.870 -0.077 0.000 1.161 85 L CA -0.021 54.770 54.840 -0.082 0.000 0.845 85 L CB 1.012 42.993 42.059 -0.130 0.000 1.119 85 L HN -0.252 nan 8.230 nan 0.000 0.464 86 V N 6.272 126.133 119.914 -0.087 0.000 2.304 86 V HA 0.427 4.547 4.120 -0.000 0.000 0.278 86 V C 0.125 176.169 176.094 -0.083 0.000 1.018 86 V CA -0.667 61.595 62.300 -0.063 0.000 0.814 86 V CB 0.936 32.736 31.823 -0.037 0.000 1.021 86 V HN 0.589 nan 8.190 nan 0.000 0.440 87 V N 4.658 124.523 119.914 -0.082 0.000 2.966 87 V HA 0.697 4.817 4.120 -0.000 0.000 0.317 87 V C 0.106 176.168 176.094 -0.053 0.000 1.070 87 V CA -0.800 61.453 62.300 -0.078 0.000 1.008 87 V CB 2.105 33.879 31.823 -0.082 0.000 1.070 87 V HN 0.933 nan 8.190 nan 0.000 0.457 88 R N 2.292 122.784 120.500 -0.014 0.000 2.535 88 R HA 0.447 4.786 4.340 -0.000 0.000 0.274 88 R C -1.520 174.882 176.300 0.169 0.000 1.090 88 R CA -0.550 55.573 56.100 0.039 0.000 0.930 88 R CB 1.748 32.086 30.300 0.062 0.000 1.223 88 R HN 0.750 nan 8.270 nan 0.000 0.441 89 F N 3.338 123.290 119.950 0.003 0.000 2.397 89 F HA 0.370 4.897 4.527 -0.000 0.000 0.331 89 F C 0.017 175.819 175.800 0.003 0.000 1.090 89 F CA -1.366 56.636 58.000 0.003 0.000 1.065 89 F CB 1.075 40.077 39.000 0.004 0.000 1.184 89 F HN 0.389 nan 8.300 nan 0.000 0.499 90 L N 1.802 123.081 121.223 0.093 0.000 1.958 90 L HA -0.010 4.330 4.340 -0.000 0.000 0.211 90 L C 0.912 177.654 176.870 -0.213 0.000 1.139 90 L CA 1.099 55.916 54.840 -0.037 0.000 0.815 90 L CB -0.304 41.750 42.059 -0.009 0.000 0.910 90 L HN 0.828 nan 8.230 nan 0.000 0.456 91 D N -1.038 119.245 120.400 -0.195 0.000 2.357 91 D HA 0.031 4.671 4.640 -0.000 0.000 0.242 91 D C -1.949 174.105 176.300 -0.411 0.000 1.153 91 D CA -1.433 52.423 54.000 -0.239 0.000 0.918 91 D CB -0.004 40.717 40.800 -0.132 0.000 1.181 91 D HN 0.085 nan 8.370 nan 0.000 0.435 92 P HA -0.108 nan 4.420 nan 0.000 0.216 92 P C 0.671 177.839 177.300 -0.220 0.000 1.150 92 P CA 2.350 65.243 63.100 -0.346 0.000 0.843 92 P CB -0.133 31.457 31.700 -0.183 0.000 0.787 93 K N -0.247 120.070 120.400 -0.138 0.000 3.216 93 K HA 0.265 4.585 4.320 -0.000 0.000 0.277 93 K C 0.264 176.850 176.600 -0.023 0.000 1.246 93 K CA 0.091 56.343 56.287 -0.058 0.000 1.227 93 K CB -1.569 30.907 32.500 -0.040 0.000 1.487 93 K HN 0.208 nan 8.250 nan 0.000 0.341 94 M N 0.593 120.195 119.600 0.004 0.000 1.987 94 M HA 0.492 4.972 4.480 -0.000 0.000 0.298 94 M C 1.013 177.430 176.300 0.195 0.000 0.892 94 M CA -0.281 55.081 55.300 0.103 0.000 0.885 94 M CB 1.523 34.208 32.600 0.141 0.000 1.469 94 M HN 0.257 nan 8.290 nan 0.000 0.389 95 A N 2.710 125.599 122.820 0.115 0.000 1.933 95 A HA 0.084 4.404 4.320 -0.000 0.000 0.218 95 A C 0.504 178.144 177.584 0.092 0.000 1.175 95 A CA 1.419 53.513 52.037 0.095 0.000 0.628 95 A CB -0.220 18.814 19.000 0.057 0.000 0.814 95 A HN 1.188 nan 8.150 nan 0.000 0.444 96 S N -2.515 113.243 115.700 0.097 0.000 2.322 96 S HA 0.211 4.680 4.470 -0.000 0.000 0.321 96 S C -0.682 173.965 174.600 0.078 0.000 0.712 96 S CA 0.080 58.330 58.200 0.083 0.000 0.793 96 S CB -0.761 62.477 63.200 0.063 0.000 1.162 96 S HN 0.767 nan 8.310 nan 0.000 0.475 97 T N 3.088 117.693 114.554 0.086 0.000 2.806 97 T HA 0.574 4.924 4.350 -0.000 0.000 0.290 97 T C 0.656 175.401 174.700 0.074 0.000 0.966 97 T CA 0.279 62.425 62.100 0.075 0.000 1.060 97 T CB 0.702 69.615 68.868 0.075 0.000 0.927 97 T HN 0.729 nan 8.240 nan 0.000 0.485 98 T N 4.948 119.545 114.554 0.071 0.000 2.734 98 T HA 0.376 4.726 4.350 -0.000 0.000 0.314 98 T C -0.093 174.658 174.700 0.086 0.000 1.057 98 T CA -0.205 61.940 62.100 0.074 0.000 1.047 98 T CB 0.105 69.012 68.868 0.065 0.000 0.991 98 T HN 0.504 nan 8.240 nan 0.000 0.540 99 L N 1.492 122.774 121.223 0.099 0.000 2.386 99 L HA 0.655 4.995 4.340 -0.000 0.000 0.271 99 L C -0.517 176.360 176.870 0.012 0.000 0.993 99 L CA -0.810 54.120 54.840 0.149 0.000 0.819 99 L CB 1.627 43.904 42.059 0.364 0.000 1.294 99 L HN 0.495 nan 8.230 nan 0.000 0.414 100 I N 2.065 122.598 120.570 -0.062 0.000 3.108 100 I HA 0.580 4.750 4.170 -0.000 0.000 0.312 100 I C -1.256 174.655 176.117 -0.344 0.000 1.095 100 I CA -0.952 60.194 61.300 -0.257 0.000 1.000 100 I CB 2.703 40.624 38.000 -0.132 0.000 1.229 100 I HN 0.293 nan 8.210 nan 0.000 0.454 101 L N 2.019 122.956 121.223 -0.478 0.000 2.376 101 L HA 0.791 5.130 4.340 -0.000 0.000 0.258 101 L C -0.399 176.402 176.870 -0.115 0.000 1.013 101 L CA -0.315 54.302 54.840 -0.371 0.000 0.822 101 L CB 1.877 43.602 42.059 -0.557 0.000 1.388 101 L HN 0.710 nan 8.230 nan 0.000 0.413 102 R N 2.318 122.775 120.500 -0.071 0.000 2.409 102 R HA 0.956 5.295 4.340 -0.000 0.000 0.313 102 R C -0.896 175.390 176.300 -0.023 0.000 0.953 102 R CA -0.067 56.039 56.100 0.009 0.000 0.849 102 R CB 1.009 31.316 30.300 0.012 0.000 1.171 102 R HN 1.047 nan 8.270 nan 0.000 0.458 103 A N 1.232 124.048 122.820 -0.006 0.000 2.317 103 A HA 0.847 5.166 4.320 -0.000 0.000 0.327 103 A C 0.414 177.992 177.584 -0.011 0.000 1.178 103 A CA 0.235 52.261 52.037 -0.019 0.000 0.817 103 A CB 0.718 19.706 19.000 -0.021 0.000 1.189 103 A HN 1.324 nan 8.150 nan 0.000 0.489 104 E N 1.111 121.303 120.200 -0.014 0.000 2.754 104 E HA 0.736 5.085 4.350 -0.000 0.000 0.224 104 E C 0.944 177.539 176.600 -0.008 0.000 0.851 104 E CA -0.308 56.086 56.400 -0.010 0.000 1.047 104 E CB -0.428 29.266 29.700 -0.010 0.000 1.584 104 E HN 1.586 nan 8.360 nan 0.000 0.429 105 G N -0.046 108.750 108.800 -0.007 0.000 2.313 105 G HA2 0.194 4.154 3.960 -0.000 0.000 0.283 105 G HA3 0.194 4.154 3.960 -0.000 0.000 0.283 105 G C -0.970 173.928 174.900 -0.003 0.000 1.476 105 G CA 0.911 46.009 45.100 -0.004 0.000 1.054 105 G HN 0.530 nan 8.290 nan 0.000 0.550 106 P HA -0.090 nan 4.420 nan 0.000 0.218 106 P C 0.434 177.732 177.300 -0.004 0.000 1.146 106 P CA 0.916 64.017 63.100 0.002 0.000 0.820 106 P CB -0.049 31.653 31.700 0.004 0.000 0.778 107 K N 1.345 121.739 120.400 -0.010 0.000 2.505 107 K HA -0.053 4.267 4.320 -0.000 0.000 0.272 107 K C 0.719 177.297 176.600 -0.037 0.000 0.963 107 K CA 0.641 56.916 56.287 -0.020 0.000 0.932 107 K CB -0.061 32.428 32.500 -0.019 0.000 0.924 107 K HN 0.330 nan 8.250 nan 0.000 0.520 108 E N 0.166 120.328 120.200 -0.063 0.000 2.349 108 E HA 0.159 4.509 4.350 -0.000 0.000 0.265 108 E C -0.510 176.027 176.600 -0.106 0.000 1.064 108 E CA -0.534 55.790 56.400 -0.127 0.000 0.886 108 E CB 1.005 30.596 29.700 -0.182 0.000 1.036 108 E HN 0.090 nan 8.360 nan 0.000 0.413 109 V N 4.471 124.308 119.914 -0.129 0.000 2.217 109 V HA 0.135 4.255 4.120 -0.000 0.000 0.264 109 V C 0.261 176.330 176.094 -0.042 0.000 1.107 109 V CA -0.525 61.734 62.300 -0.068 0.000 0.913 109 V CB -0.198 31.593 31.823 -0.054 0.000 1.153 109 V HN 0.517 nan 8.190 nan 0.000 0.469 110 R N 2.635 123.123 120.500 -0.019 0.000 2.774 110 R HA 0.351 4.690 4.340 -0.000 0.000 0.269 110 R C 1.426 177.823 176.300 0.160 0.000 1.068 110 R CA 0.212 56.328 56.100 0.028 0.000 1.180 110 R CB 0.538 30.848 30.300 0.016 0.000 1.077 110 R HN 0.551 nan 8.270 nan 0.000 0.513 111 A N 1.303 124.225 122.820 0.170 0.000 2.248 111 A HA 0.003 4.323 4.320 -0.000 0.000 0.210 111 A C 2.069 179.799 177.584 0.243 0.000 1.174 111 A CA 1.423 53.605 52.037 0.242 0.000 0.750 111 A CB -0.942 18.015 19.000 -0.072 0.000 0.780 111 A HN 0.698 nan 8.150 nan 0.000 0.478 112 V N -0.656 119.369 119.914 0.184 0.000 2.379 112 V HA -0.179 3.941 4.120 -0.000 0.000 0.243 112 V C 1.955 178.169 176.094 0.199 0.000 1.035 112 V CA 2.367 64.750 62.300 0.139 0.000 1.035 112 V CB -0.659 nan 31.823 nan 0.000 0.673 112 V HN 0.347 nan 8.190 nan 0.000 0.457 113 D N 0.338 120.835 120.400 0.163 0.000 2.218 113 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 113 D C 0.722 177.083 176.300 0.102 0.000 1.007 113 D CA 0.829 54.879 54.000 0.082 0.000 0.879 113 D CB -0.686 40.114 40.800 -0.000 0.000 0.918 113 D HN 0.526 nan 8.370 nan 0.000 0.449 114 F N 1.181 121.117 119.950 -0.023 0.000 2.413 114 F HA -0.164 4.363 4.527 -0.000 0.000 0.416 114 F C 1.346 177.138 175.800 -0.014 0.000 0.949 114 F CA 0.420 58.404 58.000 -0.027 0.000 1.162 114 F CB -0.507 38.480 39.000 -0.023 0.000 0.897 114 F HN -0.287 nan 8.300 nan 0.000 0.540 115 T N 7.027 121.640 114.554 0.098 0.000 2.474 115 T HA -0.048 4.302 4.350 -0.000 0.000 0.231 115 T C -1.834 172.926 174.700 0.101 0.000 1.125 115 T CA -0.672 61.473 62.100 0.075 0.000 1.828 115 T CB -0.679 68.221 68.868 0.053 0.000 1.108 115 T HN 0.307 nan 8.240 nan 0.000 0.479 116 P HA -0.035 nan 4.420 nan 0.000 0.165 116 P C 0.044 177.379 177.300 0.058 0.000 1.190 116 P CA 0.180 63.322 63.100 0.072 0.000 1.111 116 P CB -0.264 31.468 31.700 0.054 0.000 1.648 117 S N 1.138 116.878 115.700 0.066 0.000 2.523 117 S HA 0.489 4.959 4.470 -0.000 0.000 0.275 117 S C 0.766 175.395 174.600 0.047 0.000 1.281 117 S CA -0.510 57.723 58.200 0.056 0.000 1.050 117 S CB 0.438 63.677 63.200 0.064 0.000 0.937 117 S HN 0.416 nan 8.310 nan 0.000 0.492 118 A N 3.585 126.429 122.820 0.039 0.000 2.251 118 A HA 0.295 4.614 4.320 -0.000 0.000 0.277 118 A C 1.120 178.727 177.584 0.039 0.000 1.313 118 A CA 0.491 52.548 52.037 0.033 0.000 0.813 118 A CB -0.337 18.679 19.000 0.026 0.000 1.210 118 A HN 1.296 nan 8.150 nan 0.000 0.509 119 D N -3.358 117.062 120.400 0.034 0.000 3.061 119 D HA -0.184 4.456 4.640 -0.000 0.000 0.220 119 D C -0.274 176.069 176.300 0.071 0.000 1.184 119 D CA 1.359 55.383 54.000 0.040 0.000 0.922 119 D CB -1.964 38.854 40.800 0.030 0.000 1.119 119 D HN 0.776 nan 8.370 nan 0.000 0.400 120 V N 0.357 120.310 119.914 0.064 0.000 2.925 120 V HA 0.202 4.322 4.120 -0.000 0.000 0.252 120 V C -0.437 175.679 176.094 0.037 0.000 0.913 120 V CA -0.754 61.588 62.300 0.069 0.000 0.933 120 V CB 1.357 33.223 31.823 0.072 0.000 1.039 120 V HN 0.242 nan 8.190 nan 0.000 0.507 121 E N 3.162 123.379 120.200 0.029 0.000 2.156 121 E HA 0.547 4.897 4.350 -0.000 0.000 0.279 121 E C -0.670 175.916 176.600 -0.024 0.000 0.965 121 E CA -1.043 55.361 56.400 0.005 0.000 0.789 121 E CB 1.411 31.119 29.700 0.013 0.000 1.098 121 E HN 0.532 nan 8.360 nan 0.000 0.397 122 I N 5.669 126.200 120.570 -0.065 0.000 2.680 122 I HA -0.097 4.072 4.170 -0.000 0.000 0.286 122 I C 1.442 177.516 176.117 -0.072 0.000 1.144 122 I CA 0.553 61.783 61.300 -0.116 0.000 1.370 122 I CB 0.182 38.053 38.000 -0.214 0.000 1.420 122 I HN 0.843 nan 8.210 nan 0.000 0.540 123 M N 4.929 124.496 119.600 -0.055 0.000 2.143 123 M HA -0.228 4.252 4.480 -0.000 0.000 0.258 123 M C 0.554 176.831 176.300 -0.037 0.000 1.071 123 M CA 1.666 56.946 55.300 -0.034 0.000 1.088 123 M CB -0.374 32.210 32.600 -0.027 0.000 1.360 123 M HN 0.701 nan 8.290 nan 0.000 0.404 124 N N -0.625 118.043 118.700 -0.054 0.000 2.558 124 N HA 0.242 4.982 4.740 -0.000 0.000 0.242 124 N C -2.387 173.094 175.510 -0.049 0.000 0.979 124 N CA -1.990 51.033 53.050 -0.044 0.000 0.931 124 N CB 0.162 38.625 38.487 -0.040 0.000 1.122 124 N HN 0.087 nan 8.380 nan 0.000 0.508 125 P HA -0.192 nan 4.420 nan 0.000 0.210 125 P C 0.166 177.463 177.300 -0.005 0.000 1.185 125 P CA 1.312 64.402 63.100 -0.016 0.000 0.924 125 P CB 0.353 32.050 31.700 -0.005 0.000 0.786 126 D N 0.507 120.908 120.400 0.001 0.000 1.559 126 D HA -0.021 4.618 4.640 -0.000 0.000 0.282 126 D C 0.842 177.155 176.300 0.020 0.000 1.116 126 D CA 0.283 54.288 54.000 0.009 0.000 0.963 126 D CB -1.018 39.789 40.800 0.012 0.000 1.543 126 D HN 0.099 nan 8.370 nan 0.000 0.497 127 L N 0.379 121.624 121.223 0.036 0.000 2.706 127 L HA -0.193 4.147 4.340 -0.000 0.000 0.666 127 L C 1.024 177.955 176.870 0.101 0.000 1.021 127 L CA 0.310 55.188 54.840 0.064 0.000 1.360 127 L CB -1.602 40.480 42.059 0.038 0.000 1.957 127 L HN 0.544 nan 8.230 nan 0.000 0.920 128 H N 5.120 124.211 119.070 0.034 0.000 2.294 128 H HA -0.279 4.277 4.556 -0.000 0.000 0.282 128 H C 1.960 177.318 175.328 0.049 0.000 1.128 128 H CA 3.260 59.330 56.048 0.036 0.000 1.161 128 H CB 0.286 30.064 29.762 0.026 0.000 1.354 128 H HN 0.766 nan 8.280 nan 0.000 0.474 129 I N -2.053 118.686 120.570 0.281 0.000 4.407 129 I HA -0.407 3.763 4.170 -0.000 0.000 0.066 129 I C 0.900 177.170 176.117 0.256 0.000 0.591 129 I CA 1.661 63.092 61.300 0.219 0.000 1.050 129 I CB -1.879 36.222 38.000 0.168 0.000 0.939 129 I HN 0.660 nan 8.210 nan 0.000 0.169 130 A N -0.560 122.508 122.820 0.413 0.000 2.613 130 A HA 0.553 4.873 4.320 -0.000 0.000 0.303 130 A C -0.387 177.357 177.584 0.267 0.000 0.915 130 A CA 0.235 52.477 52.037 0.343 0.000 0.654 130 A CB 0.347 19.424 19.000 0.129 0.000 1.280 130 A HN 0.096 nan 8.150 nan 0.000 0.407 131 T N 2.304 117.062 114.554 0.340 0.000 2.856 131 T HA 0.761 5.111 4.350 -0.000 0.000 0.283 131 T C -0.326 174.425 174.700 0.085 0.000 1.008 131 T CA -0.271 61.927 62.100 0.163 0.000 0.997 131 T CB 0.868 69.871 68.868 0.224 0.000 0.992 131 T HN 1.353 nan 8.240 nan 0.000 0.454 132 L N 0.631 121.877 121.223 0.038 0.000 2.393 132 L HA 0.804 5.144 4.340 -0.000 0.000 0.260 132 L C -0.197 176.682 176.870 0.015 0.000 1.002 132 L CA -0.996 53.858 54.840 0.024 0.000 0.818 132 L CB 2.437 44.502 42.059 0.011 0.000 1.369 132 L HN 0.658 nan 8.230 nan 0.000 0.412 133 E N 0.537 120.745 120.200 0.013 0.000 3.788 133 E HA 0.099 4.449 4.350 -0.000 0.000 0.252 133 E C 0.380 176.984 176.600 0.006 0.000 1.028 133 E CA -0.385 56.020 56.400 0.010 0.000 0.965 133 E CB 0.657 30.365 29.700 0.013 0.000 2.914 133 E HN 0.847 nan 8.360 nan 0.000 0.544 134 E N -0.270 119.934 120.200 0.006 0.000 2.461 134 E HA 0.026 4.376 4.350 -0.000 0.000 0.196 134 E C -0.530 176.072 176.600 0.003 0.000 1.129 134 E CA 0.365 56.768 56.400 0.004 0.000 0.902 134 E CB -0.196 29.506 29.700 0.004 0.000 0.963 134 E HN 0.377 nan 8.360 nan 0.000 0.503 135 G N -0.100 108.702 108.800 0.004 0.000 4.876 135 G HA2 0.164 4.124 3.960 -0.000 0.000 0.219 135 G HA3 0.164 4.124 3.960 -0.000 0.000 0.219 135 G C 0.210 175.111 174.900 0.002 0.000 0.877 135 G CA -0.309 44.793 45.100 0.003 0.000 0.718 135 G HN 0.159 nan 8.290 nan 0.000 0.518 136 G N 0.597 109.397 108.800 -0.001 0.000 2.819 136 G HA2 0.219 4.179 3.960 -0.000 0.000 0.272 136 G HA3 0.219 4.179 3.960 -0.000 0.000 0.272 136 G C 0.749 175.647 174.900 -0.003 0.000 0.701 136 G CA 0.238 45.336 45.100 -0.003 0.000 2.095 136 G HN 0.533 nan 8.290 nan 0.000 0.577 137 K N 1.273 121.672 120.400 -0.000 0.000 2.315 137 K HA 0.264 4.584 4.320 -0.000 0.000 0.215 137 K C 0.941 177.549 176.600 0.012 0.000 1.047 137 K CA -0.500 55.789 56.287 0.003 0.000 1.020 137 K CB -0.099 32.403 32.500 0.004 0.000 1.211 137 K HN 0.337 nan 8.250 nan 0.000 0.462 138 L N 1.894 123.122 121.223 0.008 0.000 3.362 138 L HA -0.234 4.106 4.340 -0.000 0.000 0.551 138 L C -1.700 175.173 176.870 0.005 0.000 1.003 138 L CA 0.870 55.704 54.840 -0.010 0.000 1.186 138 L CB -0.794 41.246 42.059 -0.033 0.000 1.013 138 L HN 0.423 nan 8.230 nan 0.000 0.600 139 Y N 6.882 127.089 120.300 -0.155 0.000 2.350 139 Y HA 0.807 5.357 4.550 -0.000 0.000 0.338 139 Y C -0.331 175.386 175.900 -0.304 0.000 0.961 139 Y CA -1.116 56.858 58.100 -0.211 0.000 1.100 139 Y CB 1.298 39.639 38.460 -0.199 0.000 1.179 139 Y HN 0.588 nan 8.280 nan 0.000 0.454 140 M N 5.004 124.006 119.600 -0.997 0.000 2.572 140 M HA 0.435 4.915 4.480 -0.000 0.000 0.299 140 M C -1.236 174.495 176.300 -0.949 0.000 1.205 140 M CA -0.610 54.177 55.300 -0.854 0.000 0.876 140 M CB 2.834 35.134 32.600 -0.500 0.000 1.728 140 M HN 0.605 nan 8.290 nan 0.000 0.458 141 E N 1.644 121.472 120.200 -0.620 0.000 3.626 141 E HA 0.253 4.602 4.350 -0.000 0.000 0.245 141 E C -1.138 175.401 176.600 -0.101 0.000 1.236 141 E CA -0.284 55.917 56.400 -0.332 0.000 1.072 141 E CB 2.060 31.639 29.700 -0.203 0.000 1.309 141 E HN 0.388 nan 8.360 nan 0.000 0.400 142 V N 1.430 121.299 119.914 -0.075 0.000 2.924 142 V HA 0.236 4.356 4.120 -0.000 0.000 0.305 142 V C 0.352 176.489 176.094 0.072 0.000 1.073 142 V CA 0.018 62.337 62.300 0.033 0.000 1.098 142 V CB 1.220 33.093 31.823 0.083 0.000 1.000 142 V HN 0.510 nan 8.190 nan 0.000 0.484 143 R N 3.678 124.222 120.500 0.074 0.000 2.607 143 R HA 0.789 5.129 4.340 -0.000 0.000 0.261 143 R C -1.396 174.947 176.300 0.071 0.000 1.051 143 R CA -0.490 55.654 56.100 0.073 0.000 1.110 143 R CB 1.834 32.175 30.300 0.069 0.000 1.158 143 R HN 0.592 nan 8.270 nan 0.000 0.543 144 V N 0.399 120.354 119.914 0.068 0.000 3.182 144 V HA 0.520 4.639 4.120 -0.000 0.000 0.308 144 V C -1.226 174.913 176.094 0.075 0.000 1.240 144 V CA -0.693 61.645 62.300 0.062 0.000 1.063 144 V CB 2.319 34.164 31.823 0.037 0.000 1.076 144 V HN 0.999 nan 8.190 nan 0.000 0.446 145 D N -0.601 119.852 120.400 0.089 0.000 2.671 145 D HA 0.388 5.027 4.640 -0.000 0.000 0.273 145 D C -1.424 174.843 176.300 -0.056 0.000 1.264 145 D CA -0.663 53.377 54.000 0.067 0.000 0.788 145 D CB 1.722 42.631 40.800 0.182 0.000 1.324 145 D HN 0.434 nan 8.370 nan 0.000 0.424 146 R N 0.984 121.359 120.500 -0.209 0.000 2.294 146 R HA 0.739 5.079 4.340 -0.000 0.000 0.319 146 R C -0.582 175.272 176.300 -0.744 0.000 0.984 146 R CA -0.305 55.571 56.100 -0.374 0.000 0.861 146 R CB 0.970 31.144 30.300 -0.209 0.000 1.104 146 R HN 0.551 nan 8.270 nan 0.000 0.451 147 G N 0.817 108.968 108.800 -1.081 0.000 2.949 147 G HA2 0.426 4.386 3.960 -0.000 0.000 0.285 147 G HA3 0.426 4.386 3.960 -0.000 0.000 0.285 147 G C 0.296 174.856 174.900 -0.567 0.000 1.395 147 G CA -0.172 43.942 45.100 -1.643 0.000 0.901 147 G HN 0.372 nan 8.290 nan 0.000 0.519 148 V N -3.144 116.611 119.914 -0.265 0.000 2.743 148 V HA 0.617 4.737 4.120 -0.000 0.000 0.237 148 V C 1.358 177.537 176.094 0.141 0.000 1.113 148 V CA 1.833 64.129 62.300 -0.007 0.000 1.141 148 V CB -0.129 31.705 31.823 0.018 0.000 0.873 148 V HN 1.142 nan 8.190 nan 0.000 0.486 149 G N -1.021 107.940 108.800 0.268 0.000 2.673 149 G HA2 0.429 4.388 3.960 -0.000 0.000 0.185 149 G HA3 0.429 4.388 3.960 -0.000 0.000 0.185 149 G C -0.998 174.102 174.900 0.333 0.000 1.731 149 G CA 0.182 45.442 45.100 0.266 0.000 0.788 149 G HN 0.459 nan 8.290 nan 0.000 0.793 150 Y N 0.129 120.503 120.300 0.125 0.000 2.504 150 Y HA 0.571 5.121 4.550 -0.000 0.000 0.344 150 Y C -1.403 174.499 175.900 0.004 0.000 1.023 150 Y CA -1.047 57.055 58.100 0.003 0.000 1.020 150 Y CB 2.417 40.870 38.460 -0.012 0.000 1.282 150 Y HN 0.445 nan 8.280 nan 0.000 0.454 151 V N 6.100 125.630 119.914 -0.641 0.000 2.711 151 V HA 0.477 4.597 4.120 -0.000 0.000 0.304 151 V C -2.496 173.311 176.094 -0.478 0.000 1.097 151 V CA -1.699 60.410 62.300 -0.317 0.000 0.906 151 V CB 1.433 33.192 31.823 -0.107 0.000 1.015 151 V HN 0.681 nan 8.190 nan 0.000 0.427 152 P HA 0.142 nan 4.420 nan 0.000 0.339 152 P C 0.156 177.423 177.300 -0.056 0.000 1.413 152 P CA 0.302 63.366 63.100 -0.059 0.000 0.833 152 P CB 0.748 32.503 31.700 0.091 0.000 2.004 153 A N -0.468 122.363 122.820 0.019 0.000 3.215 153 A HA 0.238 4.558 4.320 -0.000 0.000 0.269 153 A C 0.928 178.593 177.584 0.135 0.000 1.517 153 A CA 0.156 52.227 52.037 0.056 0.000 1.221 153 A CB -1.136 17.892 19.000 0.046 0.000 1.160 153 A HN 0.393 nan 8.150 nan 0.000 0.620 154 E N -0.442 119.827 120.200 0.114 0.000 2.603 154 E HA 0.143 4.493 4.350 -0.000 0.000 0.224 154 E C 1.539 178.054 176.600 -0.141 0.000 0.896 154 E CA 0.212 56.666 56.400 0.089 0.000 1.224 154 E CB 0.236 29.953 29.700 0.029 0.000 1.206 154 E HN 0.330 nan 8.360 nan 0.000 0.576 155 R N 0.378 120.853 120.500 -0.041 0.000 2.275 155 R HA 0.163 4.503 4.340 -0.000 0.000 0.199 155 R C -0.382 175.902 176.300 -0.026 0.000 0.989 155 R CA 0.434 56.479 56.100 -0.092 0.000 1.016 155 R CB -0.769 29.533 30.300 0.004 0.000 0.918 155 R HN 0.395 nan 8.270 nan 0.000 0.473 156 H N -1.200 117.874 119.070 0.007 0.000 3.562 156 H HA -0.129 4.427 4.556 -0.000 0.000 0.267 156 H C 0.575 175.909 175.328 0.010 0.000 0.689 156 H CA -0.032 56.020 56.048 0.007 0.000 0.794 156 H CB -0.308 29.460 29.762 0.010 0.000 1.365 156 H HN 0.374 nan 8.280 nan 0.000 0.296 157 G N 4.545 113.417 108.800 0.120 0.000 3.102 157 G HA2 0.212 4.172 3.960 -0.000 0.000 0.264 157 G HA3 0.212 4.172 3.960 -0.000 0.000 0.264 157 G C 1.332 176.267 174.900 0.058 0.000 0.788 157 G CA -0.227 44.916 45.100 0.071 0.000 2.029 157 G HN 0.461 nan 8.290 nan 0.000 0.608 158 I N 0.764 121.377 120.570 0.071 0.000 2.546 158 I HA -0.271 3.899 4.170 -0.000 0.000 0.199 158 I C 2.297 178.433 176.117 0.032 0.000 0.936 158 I CA 1.333 62.664 61.300 0.052 0.000 1.276 158 I CB -1.097 36.934 38.000 0.052 0.000 0.989 158 I HN 0.315 nan 8.210 nan 0.000 0.371 159 K N 0.025 120.447 120.400 0.037 0.000 1.858 159 K HA -0.329 3.991 4.320 -0.000 0.000 0.111 159 K C 0.910 177.521 176.600 0.018 0.000 1.078 159 K CA 2.236 58.545 56.287 0.036 0.000 0.417 159 K CB -1.810 30.721 32.500 0.051 0.000 0.587 159 K HN 0.569 nan 8.250 nan 0.000 0.950 160 D N 1.800 122.207 120.400 0.011 0.000 2.895 160 D HA -0.016 4.624 4.640 -0.000 0.000 0.235 160 D C 1.389 177.632 176.300 -0.095 0.000 1.205 160 D CA 1.197 55.172 54.000 -0.043 0.000 1.047 160 D CB -0.228 40.523 40.800 -0.081 0.000 1.192 160 D HN 0.389 nan 8.370 nan 0.000 0.437 161 R N -0.419 120.052 120.500 -0.048 0.000 3.578 161 R HA -0.307 4.033 4.340 -0.000 0.000 0.449 161 R C 0.010 176.268 176.300 -0.070 0.000 0.525 161 R CA 2.273 58.346 56.100 -0.046 0.000 0.417 161 R CB -1.039 29.234 30.300 -0.044 0.000 0.599 161 R HN 0.413 nan 8.270 nan 0.000 0.268 162 I N 1.646 122.151 120.570 -0.110 0.000 2.577 162 I HA 0.210 4.380 4.170 -0.000 0.000 0.305 162 I C -0.439 175.550 176.117 -0.213 0.000 0.986 162 I CA -0.667 60.558 61.300 -0.124 0.000 1.189 162 I CB 1.524 39.461 38.000 -0.104 0.000 1.355 162 I HN 0.572 nan 8.210 nan 0.000 0.476 163 N N 3.846 122.437 118.700 -0.181 0.000 2.483 163 N HA -0.132 4.608 4.740 -0.000 0.000 0.280 163 N C -0.256 175.152 175.510 -0.170 0.000 1.315 163 N CA 0.800 53.720 53.050 -0.216 0.000 0.637 163 N CB -0.697 37.582 38.487 -0.347 0.000 0.893 163 N HN 0.898 nan 8.380 nan 0.000 0.535 164 A N 1.567 124.344 122.820 -0.072 0.000 2.010 164 A HA 0.327 4.647 4.320 -0.000 0.000 0.193 164 A C 1.145 178.731 177.584 0.003 0.000 1.659 164 A CA 0.485 52.511 52.037 -0.018 0.000 1.175 164 A CB -0.080 18.911 19.000 -0.015 0.000 1.301 164 A HN 1.204 nan 8.150 nan 0.000 0.448 165 I N -1.201 119.361 120.570 -0.014 0.000 5.200 165 I HA -0.127 4.043 4.170 -0.000 0.000 0.126 165 I C -2.207 173.907 176.117 -0.006 0.000 1.374 165 I CA 0.075 61.363 61.300 -0.020 0.000 2.633 165 I CB -1.927 36.051 38.000 -0.037 0.000 2.409 165 I HN 0.224 nan 8.210 nan 0.000 0.319 166 P HA 0.077 nan 4.420 nan 0.000 0.257 166 P C 0.835 178.129 177.300 -0.008 0.000 1.162 166 P CA 0.518 63.623 63.100 0.008 0.000 0.762 166 P CB 0.823 32.539 31.700 0.026 0.000 0.753 167 V N 1.778 121.680 119.914 -0.021 0.000 3.641 167 V HA 0.281 4.401 4.120 -0.000 0.000 0.286 167 V C 0.638 176.675 176.094 -0.095 0.000 1.027 167 V CA -0.493 61.781 62.300 -0.044 0.000 1.032 167 V CB 0.121 31.919 31.823 -0.040 0.000 1.238 167 V HN 0.366 nan 8.190 nan 0.000 0.439 168 D N 0.591 120.907 120.400 -0.139 0.000 2.264 168 D HA 0.486 5.126 4.640 -0.000 0.000 0.249 168 D C 0.057 176.077 176.300 -0.465 0.000 1.070 168 D CA 0.098 53.932 54.000 -0.277 0.000 0.912 168 D CB 1.611 42.263 40.800 -0.247 0.000 1.193 168 D HN 0.947 nan 8.370 nan 0.000 0.427 169 A N 2.185 124.595 122.820 -0.684 0.000 2.805 169 A HA 0.262 4.582 4.320 -0.000 0.000 0.301 169 A C 0.624 177.437 177.584 -1.284 0.000 1.557 169 A CA -0.443 50.930 52.037 -1.106 0.000 1.254 169 A CB -1.117 17.196 19.000 -1.145 0.000 1.114 169 A HN 0.469 nan 8.150 nan 0.000 0.553 170 I N -0.190 119.879 120.570 -0.836 0.000 3.257 170 I HA 0.344 4.514 4.170 -0.000 0.000 0.325 170 I C -0.795 175.200 176.117 -0.202 0.000 1.287 170 I CA -0.808 60.259 61.300 -0.387 0.000 1.263 170 I CB -1.179 36.776 38.000 -0.076 0.000 1.550 170 I HN 0.283 nan 8.210 nan 0.000 0.505 171 F N 0.318 120.246 119.950 -0.036 0.000 2.375 171 F HA 0.830 5.357 4.527 -0.000 0.000 0.362 171 F C 0.267 176.075 175.800 0.013 0.000 1.129 171 F CA -1.780 56.206 58.000 -0.023 0.000 1.154 171 F CB 0.032 38.997 39.000 -0.058 0.000 1.205 171 F HN 0.147 nan 8.300 nan 0.000 0.513 172 S N 3.569 119.397 115.700 0.214 0.000 2.240 172 S HA 0.169 4.639 4.470 -0.000 0.000 0.281 172 S C -2.215 172.454 174.600 0.116 0.000 0.842 172 S CA -0.721 57.571 58.200 0.154 0.000 0.942 172 S CB 1.406 64.703 63.200 0.161 0.000 1.241 172 S HN 0.265 nan 8.310 nan 0.000 0.407 173 P HA -0.140 nan 4.420 nan 0.000 0.218 173 P C 0.664 178.025 177.300 0.103 0.000 1.147 173 P CA 1.119 64.270 63.100 0.086 0.000 0.827 173 P CB -0.116 31.629 31.700 0.075 0.000 0.778 174 V N -2.959 117.019 119.914 0.107 0.000 2.546 174 V HA 0.336 4.456 4.120 -0.000 0.000 0.284 174 V C 0.683 176.847 176.094 0.117 0.000 1.050 174 V CA -0.340 62.031 62.300 0.118 0.000 0.981 174 V CB 1.271 33.158 31.823 0.107 0.000 0.990 174 V HN -0.081 nan 8.190 nan 0.000 0.474 175 R N 3.185 123.763 120.500 0.129 0.000 2.637 175 R HA 0.494 4.834 4.340 -0.000 0.000 0.446 175 R C -0.120 176.212 176.300 0.053 0.000 1.024 175 R CA -0.373 55.780 56.100 0.088 0.000 1.080 175 R CB 0.573 30.919 30.300 0.078 0.000 1.421 175 R HN 0.898 nan 8.270 nan 0.000 0.593 176 R N 0.313 120.869 120.500 0.094 0.000 6.655 176 R HA 0.037 4.376 4.340 -0.000 0.000 0.246 176 R C -2.276 174.162 176.300 0.230 0.000 0.888 176 R CA -0.241 55.896 56.100 0.062 0.000 1.698 176 R CB 0.720 30.933 30.300 -0.146 0.000 1.162 176 R HN -0.003 nan 8.270 nan 0.000 0.823 177 V N 3.200 123.225 119.914 0.185 0.000 2.488 177 V HA 0.757 4.877 4.120 -0.000 0.000 0.293 177 V C -0.238 176.010 176.094 0.257 0.000 1.027 177 V CA -0.293 62.148 62.300 0.235 0.000 0.862 177 V CB 1.368 33.286 31.823 0.158 0.000 1.008 177 V HN 0.852 nan 8.190 nan 0.000 0.428 178 A N 4.864 127.869 122.820 0.307 0.000 2.350 178 A HA 1.115 5.435 4.320 -0.000 0.000 0.318 178 A C -0.997 176.810 177.584 0.372 0.000 1.132 178 A CA -0.686 51.517 52.037 0.276 0.000 0.811 178 A CB 1.854 20.965 19.000 0.185 0.000 1.313 178 A HN 1.680 nan 8.150 nan 0.000 0.454 179 F N -0.869 119.123 119.950 0.070 0.000 2.656 179 F HA 0.540 5.067 4.527 -0.000 0.000 0.326 179 F C -1.132 174.698 175.800 0.051 0.000 1.109 179 F CA -0.770 57.266 58.000 0.060 0.000 1.086 179 F CB 0.590 39.626 39.000 0.059 0.000 1.324 179 F HN 0.734 nan 8.300 nan 0.000 0.511 180 Q N 3.401 123.183 119.800 -0.029 0.000 2.321 180 Q HA 0.659 4.998 4.340 -0.000 0.000 0.270 180 Q C -2.015 174.012 176.000 0.045 0.000 1.032 180 Q CA -1.282 54.461 55.803 -0.099 0.000 0.784 180 Q CB 2.723 31.413 28.738 -0.081 0.000 1.264 180 Q HN 0.853 nan 8.270 nan 0.000 0.448 181 V N 3.242 123.192 119.914 0.060 0.000 2.299 181 V HA 0.182 4.302 4.120 -0.000 0.000 0.255 181 V C -0.200 175.930 176.094 0.059 0.000 1.100 181 V CA -0.049 62.313 62.300 0.104 0.000 0.938 181 V CB 0.565 32.480 31.823 0.154 0.000 1.139 181 V HN 0.942 nan 8.190 nan 0.000 0.490 182 E N 4.269 124.499 120.200 0.050 0.000 2.376 182 E HA 0.247 4.597 4.350 -0.000 0.000 0.254 182 E C -0.734 175.891 176.600 0.042 0.000 1.213 182 E CA -0.685 55.736 56.400 0.035 0.000 0.945 182 E CB 0.784 30.501 29.700 0.028 0.000 1.057 182 E HN 0.743 nan 8.360 nan 0.000 0.479 183 D N 1.291 121.711 120.400 0.033 0.000 2.163 183 D HA 0.274 4.914 4.640 -0.000 0.000 0.248 183 D C -0.584 175.734 176.300 0.030 0.000 1.035 183 D CA -0.355 53.666 54.000 0.035 0.000 0.872 183 D CB 1.663 42.481 40.800 0.030 0.000 1.183 183 D HN 0.458 nan 8.370 nan 0.000 0.445 184 T N -3.414 111.159 114.554 0.032 0.000 2.903 184 T HA 0.749 5.099 4.350 -0.000 0.000 0.299 184 T C 0.037 174.751 174.700 0.024 0.000 1.093 184 T CA -1.109 61.007 62.100 0.026 0.000 1.002 184 T CB 1.507 70.391 68.868 0.027 0.000 1.127 184 T HN 0.443 nan 8.240 nan 0.000 0.488 185 R N 1.567 122.078 120.500 0.019 0.000 2.989 185 R HA 0.607 4.947 4.340 -0.000 0.000 0.340 185 R C 1.192 177.500 176.300 0.013 0.000 1.205 185 R CA -0.416 55.694 56.100 0.016 0.000 1.235 185 R CB -1.326 28.982 30.300 0.014 0.000 1.394 185 R HN 0.835 nan 8.270 nan 0.000 0.598 186 L N 0.067 121.298 121.223 0.013 0.000 1.970 186 L HA -0.011 4.328 4.340 -0.000 0.000 0.212 186 L C 1.864 178.739 176.870 0.008 0.000 1.071 186 L CA 1.687 56.533 54.840 0.010 0.000 0.751 186 L CB -0.277 41.788 42.059 0.010 0.000 0.889 186 L HN 0.642 nan 8.230 nan 0.000 0.432 187 G N -0.727 108.078 108.800 0.009 0.000 2.365 187 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.249 187 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.249 187 G C 0.676 175.581 174.900 0.008 0.000 1.288 187 G CA -0.275 44.830 45.100 0.007 0.000 0.887 187 G HN 0.227 nan 8.290 nan 0.000 0.524 188 Q N 1.858 121.662 119.800 0.007 0.000 2.105 188 Q HA -0.275 4.065 4.340 -0.000 0.000 0.217 188 Q C 1.522 177.527 176.000 0.009 0.000 1.029 188 Q CA 1.579 57.387 55.803 0.007 0.000 0.899 188 Q CB -0.247 28.495 28.738 0.006 0.000 1.000 188 Q HN 0.714 nan 8.270 nan 0.000 0.414 189 R N 0.537 121.044 120.500 0.011 0.000 2.587 189 R HA -0.093 4.247 4.340 -0.000 0.000 0.268 189 R C 0.786 177.095 176.300 0.015 0.000 0.978 189 R CA 1.283 57.391 56.100 0.013 0.000 1.097 189 R CB 0.317 30.626 30.300 0.016 0.000 0.917 189 R HN 0.386 nan 8.270 nan 0.000 0.414 190 T N -1.145 113.418 114.554 0.016 0.000 3.092 190 T HA 0.054 4.404 4.350 -0.000 0.000 0.258 190 T C 0.060 174.772 174.700 0.020 0.000 1.031 190 T CA -0.078 62.032 62.100 0.016 0.000 0.925 190 T CB 0.095 68.971 68.868 0.013 0.000 1.036 190 T HN 0.735 nan 8.240 nan 0.000 0.544 191 D N 1.453 121.867 120.400 0.024 0.000 2.772 191 D HA 0.249 4.889 4.640 -0.000 0.000 0.272 191 D C 0.174 176.498 176.300 0.039 0.000 1.314 191 D CA -0.456 53.561 54.000 0.029 0.000 0.835 191 D CB 0.142 40.958 40.800 0.027 0.000 1.080 191 D HN 0.375 nan 8.370 nan 0.000 0.482 192 L N 0.231 121.478 121.223 0.040 0.000 2.421 192 L HA 0.301 4.641 4.340 -0.000 0.000 0.263 192 L C 0.266 177.172 176.870 0.059 0.000 1.122 192 L CA -0.585 54.285 54.840 0.050 0.000 0.804 192 L CB 0.705 42.788 42.059 0.040 0.000 1.150 192 L HN -0.204 nan 8.230 nan 0.000 0.457 193 D N 0.485 120.933 120.400 0.079 0.000 2.225 193 D HA 0.310 4.950 4.640 -0.000 0.000 0.249 193 D C -0.252 176.100 176.300 0.088 0.000 1.052 193 D CA -0.104 53.952 54.000 0.092 0.000 0.909 193 D CB 1.254 42.132 40.800 0.130 0.000 1.186 193 D HN 0.233 nan 8.370 nan 0.000 0.431 194 K N 3.307 123.761 120.400 0.090 0.000 2.920 194 K HA 0.152 4.472 4.320 -0.000 0.000 0.175 194 K C 0.711 177.377 176.600 0.111 0.000 1.099 194 K CA -0.375 55.964 56.287 0.087 0.000 0.939 194 K CB 0.132 32.670 32.500 0.063 0.000 1.148 194 K HN 0.292 nan 8.250 nan 0.000 0.613 195 L N 1.177 122.485 121.223 0.142 0.000 2.059 195 L HA -0.250 4.090 4.340 -0.000 0.000 0.242 195 L C -0.322 176.666 176.870 0.196 0.000 1.107 195 L CA 2.812 57.764 54.840 0.187 0.000 0.836 195 L CB -0.935 41.233 42.059 0.182 0.000 0.933 195 L HN 0.885 nan 8.230 nan 0.000 0.446 196 T N 0.160 114.809 114.554 0.159 0.000 0.587 196 T HA -0.175 4.175 4.350 -0.000 0.000 0.768 196 T C -0.484 174.326 174.700 0.182 0.000 0.992 196 T CA 0.417 62.597 62.100 0.134 0.000 4.050 196 T CB -0.515 68.412 68.868 0.099 0.000 2.287 196 T HN 0.315 nan 8.240 nan 0.000 0.395 197 L N 3.028 124.330 121.223 0.131 0.000 2.256 197 L HA 0.886 5.226 4.340 -0.000 0.000 0.261 197 L C 0.217 177.071 176.870 -0.027 0.000 1.022 197 L CA -0.485 54.422 54.840 0.112 0.000 0.828 197 L CB 1.766 43.872 42.059 0.079 0.000 1.374 197 L HN 0.819 nan 8.230 nan 0.000 0.436 198 R N 1.109 121.578 120.500 -0.050 0.000 3.130 198 R HA 0.417 4.756 4.340 -0.000 0.000 0.261 198 R C -1.713 174.468 176.300 -0.199 0.000 1.683 198 R CA -0.501 55.503 56.100 -0.160 0.000 1.095 198 R CB -0.111 30.219 30.300 0.050 0.000 1.421 198 R HN 0.303 nan 8.270 nan 0.000 0.454 199 I N 2.993 123.362 120.570 -0.335 0.000 2.291 199 I HA 0.238 4.408 4.170 -0.000 0.000 0.292 199 I C -0.623 175.394 176.117 -0.168 0.000 1.064 199 I CA -0.183 61.016 61.300 -0.169 0.000 1.269 199 I CB 0.229 38.128 38.000 -0.169 0.000 1.418 199 I HN 0.474 nan 8.210 nan 0.000 0.485 200 W N 6.468 127.742 121.300 -0.043 0.000 2.342 200 W HA 0.529 5.189 4.660 -0.000 0.000 0.310 200 W C 0.447 176.976 176.519 0.017 0.000 1.128 200 W CA -0.568 56.745 57.345 -0.053 0.000 1.322 200 W CB 0.710 30.086 29.460 -0.140 0.000 1.251 200 W HN 0.453 nan 8.180 nan 0.000 0.439 201 T N -0.376 114.323 114.554 0.242 0.000 2.933 201 T HA 0.407 4.757 4.350 -0.000 0.000 0.305 201 T C -0.568 174.257 174.700 0.208 0.000 1.092 201 T CA -0.693 61.524 62.100 0.195 0.000 1.008 201 T CB 2.485 71.435 68.868 0.138 0.000 1.102 201 T HN 0.392 nan 8.240 nan 0.000 0.469 202 D N 0.894 121.386 120.400 0.154 0.000 2.520 202 D HA 0.112 4.752 4.640 -0.000 0.000 0.386 202 D C 1.601 177.941 176.300 0.067 0.000 1.267 202 D CA 0.391 54.453 54.000 0.104 0.000 0.958 202 D CB 0.236 41.105 40.800 0.115 0.000 1.462 202 D HN 0.842 nan 8.370 nan 0.000 0.438 203 G N 0.824 109.669 108.800 0.075 0.000 2.959 203 G HA2 0.143 4.103 3.960 -0.000 0.000 0.203 203 G HA3 0.143 4.103 3.960 -0.000 0.000 0.203 203 G C 0.914 175.835 174.900 0.035 0.000 1.176 203 G CA 1.595 46.727 45.100 0.054 0.000 0.860 203 G HN 0.511 nan 8.290 nan 0.000 0.507 204 S N -3.410 112.311 115.700 0.035 0.000 7.420 204 S HA -0.207 4.263 4.470 -0.000 0.000 0.038 204 S C 0.400 175.024 174.600 0.041 0.000 1.543 204 S CA 0.048 58.263 58.200 0.025 0.000 0.921 204 S CB -0.721 62.484 63.200 0.009 0.000 0.716 204 S HN 0.647 nan 8.310 nan 0.000 0.538 205 V N 4.966 124.911 119.914 0.052 0.000 3.032 205 V HA 0.449 4.569 4.120 -0.000 0.000 0.307 205 V C 1.664 177.804 176.094 0.076 0.000 1.097 205 V CA 0.520 62.860 62.300 0.066 0.000 1.191 205 V CB 0.622 32.488 31.823 0.072 0.000 0.964 205 V HN 1.070 nan 8.190 nan 0.000 0.494 206 T N 2.359 116.962 114.554 0.081 0.000 2.788 206 T HA 0.252 4.602 4.350 -0.000 0.000 0.287 206 T C -1.768 173.004 174.700 0.119 0.000 1.007 206 T CA -1.262 60.895 62.100 0.095 0.000 1.005 206 T CB 1.309 70.232 68.868 0.092 0.000 1.012 206 T HN 0.456 nan 8.240 nan 0.000 0.530 207 P HA -0.017 nan 4.420 nan 0.000 0.208 207 P C 1.860 179.316 177.300 0.261 0.000 1.200 207 P CA 0.138 63.320 63.100 0.136 0.000 0.924 207 P CB -0.204 31.533 31.700 0.062 0.000 0.774 208 L N 0.140 121.633 121.223 0.451 0.000 2.151 208 L HA -0.253 4.087 4.340 -0.000 0.000 0.215 208 L C 2.010 179.028 176.870 0.246 0.000 1.084 208 L CA 1.912 57.030 54.840 0.463 0.000 0.764 208 L CB -1.346 40.837 42.059 0.206 0.000 0.891 208 L HN 0.017 nan 8.230 nan 0.000 0.435 209 E N -0.921 119.386 120.200 0.178 0.000 2.017 209 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 209 E C 2.163 178.840 176.600 0.128 0.000 0.997 209 E CA 1.106 57.580 56.400 0.123 0.000 0.804 209 E CB -0.350 29.410 29.700 0.100 0.000 0.757 209 E HN 0.658 nan 8.360 nan 0.000 0.448 210 A N 1.758 124.659 122.820 0.136 0.000 1.848 210 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 210 A C 2.220 179.885 177.584 0.134 0.000 1.220 210 A CA 1.887 53.996 52.037 0.120 0.000 0.645 210 A CB -1.171 17.896 19.000 0.112 0.000 0.842 210 A HN 0.286 nan 8.150 nan 0.000 0.451 211 L N 0.597 121.934 121.223 0.191 0.000 1.987 211 L HA -0.335 4.005 4.340 -0.000 0.000 0.230 211 L C 2.030 178.988 176.870 0.145 0.000 1.089 211 L CA 2.946 57.914 54.840 0.213 0.000 0.802 211 L CB -1.190 41.122 42.059 0.422 0.000 0.905 211 L HN 0.521 nan 8.230 nan 0.000 0.441 212 N N -0.472 118.311 118.700 0.139 0.000 2.021 212 N HA -0.315 4.425 4.740 -0.000 0.000 0.198 212 N C 1.867 177.407 175.510 0.049 0.000 1.041 212 N CA 2.127 55.215 53.050 0.064 0.000 0.862 212 N CB -0.477 38.039 38.487 0.049 0.000 1.048 212 N HN 0.624 nan 8.380 nan 0.000 0.427 213 Q N 0.447 120.285 119.800 0.064 0.000 2.096 213 Q HA -0.161 4.179 4.340 -0.000 0.000 0.208 213 Q C 1.965 177.997 176.000 0.053 0.000 0.993 213 Q CA 2.152 57.989 55.803 0.056 0.000 0.862 213 Q CB -0.134 28.643 28.738 0.066 0.000 0.915 213 Q HN 0.433 nan 8.270 nan 0.000 0.416 214 A N -0.367 122.490 122.820 0.060 0.000 1.933 214 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 214 A C 2.167 179.772 177.584 0.036 0.000 1.175 214 A CA 1.445 53.512 52.037 0.051 0.000 0.628 214 A CB -0.626 18.406 19.000 0.053 0.000 0.814 214 A HN 0.322 nan 8.150 nan 0.000 0.444 215 V N -0.222 119.711 119.914 0.031 0.000 2.568 215 V HA -0.261 3.859 4.120 -0.000 0.000 0.253 215 V C 2.843 178.937 176.094 0.001 0.000 1.072 215 V CA 1.885 64.189 62.300 0.006 0.000 1.084 215 V CB -1.242 30.572 31.823 -0.015 0.000 0.676 215 V HN 0.623 nan 8.190 nan 0.000 0.469 216 A N 0.090 122.917 122.820 0.013 0.000 1.878 216 A HA 0.001 4.321 4.320 -0.000 0.000 0.213 216 A C 2.125 179.729 177.584 0.033 0.000 1.192 216 A CA 1.123 53.167 52.037 0.012 0.000 0.619 216 A CB -0.393 18.617 19.000 0.016 0.000 0.837 216 A HN 0.452 nan 8.150 nan 0.000 0.446 217 I N -0.414 120.189 120.570 0.055 0.000 2.185 217 I HA -0.292 3.878 4.170 -0.000 0.000 0.246 217 I C 2.472 178.669 176.117 0.134 0.000 1.088 217 I CA 1.614 62.976 61.300 0.104 0.000 1.347 217 I CB -0.385 37.664 38.000 0.082 0.000 1.041 217 I HN 0.416 nan 8.210 nan 0.000 0.415 218 L N 0.734 121.989 121.223 0.055 0.000 2.023 218 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 218 L C 2.435 179.328 176.870 0.038 0.000 1.073 218 L CA 1.779 56.640 54.840 0.034 0.000 0.745 218 L CB -0.627 41.432 42.059 0.001 0.000 0.900 218 L HN 0.007 nan 8.230 nan 0.000 0.435 219 K N -0.236 120.168 120.400 0.007 0.000 2.015 219 K HA -0.334 3.986 4.320 -0.000 0.000 0.220 219 K C 2.116 178.682 176.600 -0.058 0.000 1.055 219 K CA 2.425 58.700 56.287 -0.021 0.000 0.951 219 K CB -0.378 32.107 32.500 -0.026 0.000 0.725 219 K HN 0.558 nan 8.250 nan 0.000 0.449 220 E N 0.018 120.175 120.200 -0.072 0.000 2.070 220 E HA -0.281 4.069 4.350 -0.000 0.000 0.197 220 E C 1.980 178.273 176.600 -0.512 0.000 1.004 220 E CA 1.478 57.761 56.400 -0.194 0.000 0.805 220 E CB -0.106 29.514 29.700 -0.133 0.000 0.744 220 E HN 0.453 nan 8.360 nan 0.000 0.451 221 H N 0.244 119.031 119.070 -0.471 0.000 2.352 221 H HA -0.130 4.426 4.556 -0.000 0.000 0.299 221 H C 2.480 177.523 175.328 -0.475 0.000 1.097 221 H CA 1.514 57.130 56.048 -0.720 0.000 1.311 221 H CB -0.100 29.602 29.762 -0.100 0.000 1.377 221 H HN 0.257 nan 8.280 nan 0.000 0.504 222 L N 0.779 121.987 121.223 -0.024 0.000 2.013 222 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 222 L C 2.199 179.168 176.870 0.164 0.000 1.073 222 L CA 1.386 56.304 54.840 0.129 0.000 0.753 222 L CB -0.549 41.521 42.059 0.018 0.000 0.890 222 L HN 0.372 nan 8.230 nan 0.000 0.432 223 N N -0.981 117.677 118.700 -0.069 0.000 2.103 223 N HA -0.346 4.394 4.740 -0.000 0.000 0.200 223 N C 1.760 177.345 175.510 0.125 0.000 1.016 223 N CA 2.193 55.229 53.050 -0.022 0.000 0.890 223 N CB -0.563 37.851 38.487 -0.123 0.000 1.075 223 N HN 0.348 nan 8.380 nan 0.000 0.506 224 Y N -0.155 120.184 120.300 0.066 0.000 2.248 224 Y HA -0.261 4.289 4.550 -0.000 0.000 0.274 224 Y C 0.771 176.601 175.900 -0.116 0.000 1.277 224 Y CA 0.282 58.337 58.100 -0.075 0.000 1.140 224 Y CB -0.738 37.610 38.460 -0.186 0.000 0.934 224 Y HN 0.082 nan 8.280 nan 0.000 0.529 225 F N -0.042 120.001 119.950 0.156 0.000 2.651 225 F HA 0.271 4.798 4.527 -0.000 0.000 0.369 225 F C 0.843 176.681 175.800 0.063 0.000 1.187 225 F CA 0.077 58.133 58.000 0.093 0.000 1.335 225 F CB -0.513 38.527 39.000 0.067 0.000 1.707 225 F HN 0.014 nan 8.300 nan 0.000 0.637 226 A N 0.253 123.171 122.820 0.162 0.000 1.949 226 A HA 0.263 4.583 4.320 -0.000 0.000 0.200 226 A C 0.672 178.300 177.584 0.073 0.000 2.254 226 A CA -0.322 51.782 52.037 0.111 0.000 1.206 226 A CB 0.167 19.221 19.000 0.091 0.000 1.110 226 A HN 0.224 nan 8.150 nan 0.000 0.628 227 N N 1.996 120.725 118.700 0.049 0.000 2.419 227 N HA 0.497 5.237 4.740 -0.000 0.000 0.264 227 N C -2.465 173.054 175.510 0.015 0.000 1.031 227 N CA -0.546 52.522 53.050 0.029 0.000 0.951 227 N CB 0.946 39.444 38.487 0.018 0.000 1.101 227 N HN 0.462 nan 8.380 nan 0.000 0.488 228 P HA 0.440 nan 4.420 nan 0.000 0.288 228 P C -1.248 176.053 177.300 0.002 0.000 1.300 228 P CA -0.490 62.615 63.100 0.009 0.000 0.910 228 P CB 2.028 33.744 31.700 0.026 0.000 1.256 229 E N 0.096 120.294 120.200 -0.003 0.000 2.580 229 E HA 0.558 4.908 4.350 -0.000 0.000 0.248 229 E C -1.117 175.483 176.600 -0.001 0.000 1.018 229 E CA -0.553 55.844 56.400 -0.004 0.000 0.775 229 E CB 0.755 30.448 29.700 -0.013 0.000 1.378 229 E HN 0.596 nan 8.360 nan 0.000 0.401 230 A N 2.291 125.114 122.820 0.005 0.000 2.263 230 A HA 0.837 5.157 4.320 -0.000 0.000 0.318 230 A C -0.454 177.134 177.584 0.006 0.000 1.111 230 A CA -0.581 51.461 52.037 0.008 0.000 0.901 230 A CB 1.530 20.538 19.000 0.014 0.000 1.280 230 A HN 0.449 nan 8.150 nan 0.000 0.503 231 S N -0.156 115.549 115.700 0.008 0.000 2.538 231 S HA 0.572 5.042 4.470 -0.000 0.000 0.288 231 S C 0.130 174.735 174.600 0.008 0.000 1.108 231 S CA -0.297 57.907 58.200 0.006 0.000 0.971 231 S CB 1.636 64.839 63.200 0.005 0.000 1.041 231 S HN 1.130 nan 8.310 nan 0.000 0.483 232 S N 0.000 115.704 115.700 0.007 0.000 2.498 232 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 232 S CA 0.000 58.205 58.200 0.008 0.000 1.107 232 S CB 0.000 63.204 63.200 0.007 0.000 0.593 232 S HN 0.000 nan 8.310 nan 0.000 0.517