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 3p2e_1_A DATA FIRST_RESID 2 DATA SEQUENCE LILKGTKTVD LSKDELTEII GQFDRVHIDL GTGDGRNIYK LAINDQNTFY DATA SEQUENCE IGIDPVKENL FDISKKIIKK PSKGGLSNVV FVIAAAESLP FELKNIADSI DATA SEQUENCE SILFPWGTLL EYVIKPNRDI LSNVADLAKK EAHFEFVTTY SDXXXXXXXX DATA SEQUENCE XXXXXXLSKA YFLSEQYKAE LSNSGFRIDD VKELDNEYVK QFNSLWAKRL DATA SEQUENCE AFGRKRSFFR VSGHV 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.921 176.870 0.085 0.000 1.165 2 L CA 0.000 54.882 54.840 0.069 0.000 0.813 2 L CB 0.000 42.103 42.059 0.073 0.000 0.961 3 I N -0.189 120.438 120.570 0.095 0.000 3.145 3 I HA 0.663 4.903 4.170 0.116 0.000 0.313 3 I C -1.324 174.879 176.117 0.142 0.000 1.122 3 I CA -1.062 60.313 61.300 0.126 0.000 0.987 3 I CB 2.393 40.462 38.000 0.114 0.000 1.236 3 I HN 0.393 nan 8.210 nan 0.000 0.453 4 L N 2.661 124.000 121.223 0.193 0.000 2.295 4 L HA 0.496 4.906 4.340 0.116 0.000 0.285 4 L C -0.245 176.728 176.870 0.171 0.000 1.035 4 L CA -0.511 54.447 54.840 0.198 0.000 0.806 4 L CB 1.532 43.755 42.059 0.273 0.000 1.214 4 L HN 0.633 nan 8.230 nan 0.000 0.426 5 K N 3.160 123.627 120.400 0.112 0.000 2.530 5 K HA 0.493 4.883 4.320 0.116 0.000 0.230 5 K C 0.383 177.013 176.600 0.050 0.000 1.002 5 K CA 0.256 56.594 56.287 0.085 0.000 1.014 5 K CB 0.753 33.289 32.500 0.059 0.000 1.286 5 K HN 0.795 nan 8.250 nan 0.000 0.480 6 G N 1.686 110.529 108.800 0.072 0.000 2.536 6 G HA2 -0.402 3.628 3.960 0.116 0.000 0.280 6 G HA3 -0.402 3.628 3.960 0.116 0.000 0.280 6 G C 0.621 175.471 174.900 -0.083 0.000 1.152 6 G CA 0.446 45.553 45.100 0.010 0.000 0.970 6 G HN 0.640 nan 8.290 nan 0.000 0.549 7 T N -1.084 113.303 114.554 -0.278 0.000 3.086 7 T HA 0.441 4.860 4.350 0.116 0.000 0.250 7 T C 0.747 175.189 174.700 -0.430 0.000 1.074 7 T CA 1.416 63.071 62.100 -0.741 0.000 0.988 7 T CB 0.241 68.513 68.868 -0.993 0.000 0.988 7 T HN 0.664 nan 8.240 nan 0.000 0.530 8 K N 1.620 121.924 120.400 -0.160 0.000 2.159 8 K HA 0.401 4.791 4.320 0.116 0.000 0.266 8 K C -0.939 175.678 176.600 0.027 0.000 0.975 8 K CA -0.442 55.812 56.287 -0.055 0.000 0.865 8 K CB 1.124 33.603 32.500 -0.035 0.000 1.087 8 K HN -0.004 nan 8.250 nan 0.000 0.446 9 T N 3.251 117.838 114.554 0.055 0.000 2.806 9 T HA 0.345 4.764 4.350 0.116 0.000 0.290 9 T C -0.514 174.224 174.700 0.062 0.000 0.966 9 T CA -0.665 61.484 62.100 0.081 0.000 1.060 9 T CB 0.827 69.750 68.868 0.092 0.000 0.927 9 T HN 0.467 nan 8.240 nan 0.000 0.485 10 V N 0.420 120.375 119.914 0.068 0.000 3.130 10 V HA 0.718 4.908 4.120 0.116 0.000 0.310 10 V C -0.940 175.189 176.094 0.059 0.000 1.158 10 V CA -1.405 60.929 62.300 0.056 0.000 1.029 10 V CB 2.256 34.110 31.823 0.051 0.000 1.057 10 V HN 0.683 nan 8.190 nan 0.000 0.436 11 D N 1.298 121.728 120.400 0.051 0.000 2.225 11 D HA 0.562 5.271 4.640 0.116 0.000 0.248 11 D C -0.928 175.398 176.300 0.042 0.000 1.096 11 D CA -0.109 53.920 54.000 0.049 0.000 0.863 11 D CB 1.641 42.470 40.800 0.049 0.000 1.156 11 D HN 0.779 nan 8.370 nan 0.000 0.450 12 L N 3.749 124.994 121.223 0.036 0.000 2.325 12 L HA 0.453 4.863 4.340 0.116 0.000 0.281 12 L C -0.212 176.660 176.870 0.003 0.000 1.004 12 L CA -0.388 54.467 54.840 0.025 0.000 0.823 12 L CB 1.260 43.338 42.059 0.032 0.000 1.236 12 L HN 0.540 nan 8.230 nan 0.000 0.415 13 S N 3.026 118.729 115.700 0.006 0.000 2.645 13 S HA 0.288 4.828 4.470 0.116 0.000 0.266 13 S C 1.051 175.630 174.600 -0.036 0.000 1.258 13 S CA -0.225 57.976 58.200 0.001 0.000 0.990 13 S CB 1.240 64.457 63.200 0.027 0.000 0.967 13 S HN 0.656 nan 8.310 nan 0.000 0.556 14 K N 0.744 121.116 120.400 -0.046 0.000 2.057 14 K HA -0.117 4.272 4.320 0.116 0.000 0.207 14 K C 1.333 177.914 176.600 -0.031 0.000 1.049 14 K CA 2.039 58.283 56.287 -0.072 0.000 0.931 14 K CB -0.794 31.685 32.500 -0.035 0.000 0.714 14 K HN 0.689 nan 8.250 nan 0.000 0.440 15 D N 0.529 120.928 120.400 -0.003 0.000 2.144 15 D HA -0.131 4.579 4.640 0.116 0.000 0.199 15 D C 1.655 177.944 176.300 -0.019 0.000 0.984 15 D CA 1.077 55.074 54.000 -0.004 0.000 0.834 15 D CB 0.030 40.836 40.800 0.009 0.000 0.955 15 D HN 0.467 nan 8.370 nan 0.000 0.465 16 E N 0.191 120.381 120.200 -0.017 0.000 2.072 16 E HA -0.135 4.284 4.350 0.116 0.000 0.191 16 E C 2.111 178.683 176.600 -0.047 0.000 0.985 16 E CA 0.225 56.612 56.400 -0.021 0.000 0.801 16 E CB -0.026 29.670 29.700 -0.005 0.000 0.750 16 E HN 0.098 nan 8.360 nan 0.000 0.452 17 L N 1.104 122.294 121.223 -0.055 0.000 2.046 17 L HA -0.148 4.262 4.340 0.116 0.000 0.208 17 L C 2.211 179.007 176.870 -0.124 0.000 1.077 17 L CA 1.910 56.697 54.840 -0.088 0.000 0.747 17 L CB -0.730 41.290 42.059 -0.066 0.000 0.896 17 L HN 0.012 nan 8.230 nan 0.000 0.432 18 T N -0.496 114.010 114.554 -0.081 0.000 2.759 18 T HA -0.202 4.217 4.350 0.116 0.000 0.269 18 T C 1.782 176.433 174.700 -0.081 0.000 1.042 18 T CA 1.477 63.534 62.100 -0.072 0.000 1.140 18 T CB -0.271 68.573 68.868 -0.040 0.000 0.864 18 T HN 0.418 nan 8.240 nan 0.000 0.455 19 E N 0.882 121.038 120.200 -0.073 0.000 2.077 19 E HA -0.122 4.298 4.350 0.116 0.000 0.193 19 E C 2.211 178.753 176.600 -0.096 0.000 0.989 19 E CA 0.897 57.257 56.400 -0.068 0.000 0.800 19 E CB -0.135 29.537 29.700 -0.047 0.000 0.746 19 E HN 0.332 nan 8.360 nan 0.000 0.452 20 I N 1.756 122.240 120.570 -0.142 0.000 2.179 20 I HA -0.267 3.972 4.170 0.116 0.000 0.242 20 I C 2.491 178.458 176.117 -0.250 0.000 1.088 20 I CA 0.751 61.926 61.300 -0.208 0.000 1.357 20 I CB -1.137 36.653 38.000 -0.350 0.000 1.051 20 I HN 0.152 nan 8.210 nan 0.000 0.409 21 I N 1.247 121.621 120.570 -0.326 0.000 2.423 21 I HA -0.181 4.058 4.170 0.116 0.000 0.254 21 I C 2.697 178.816 176.117 0.003 0.000 1.151 21 I CA 1.297 62.486 61.300 -0.185 0.000 1.421 21 I CB -2.032 35.883 38.000 -0.141 0.000 1.079 21 I HN 0.200 nan 8.210 nan 0.000 0.431 22 G N 0.632 109.396 108.800 -0.059 0.000 2.503 22 G HA2 -0.266 3.764 3.960 0.116 0.000 0.221 22 G HA3 -0.266 3.764 3.960 0.116 0.000 0.221 22 G C 1.429 176.257 174.900 -0.120 0.000 1.131 22 G CA 0.342 45.402 45.100 -0.067 0.000 0.756 22 G HN 0.497 nan 8.290 nan 0.000 0.572 23 Q N -0.603 119.050 119.800 -0.245 0.000 2.322 23 Q HA 0.247 4.656 4.340 0.116 0.000 0.203 23 Q C -0.752 174.763 176.000 -0.807 0.000 0.923 23 Q CA -0.074 55.422 55.803 -0.512 0.000 0.949 23 Q CB 0.219 28.571 28.738 -0.644 0.000 1.039 23 Q HN 0.478 nan 8.270 nan 0.000 0.496 24 F N -1.158 118.776 119.950 -0.026 0.000 2.576 24 F HA 0.253 4.853 4.527 0.122 0.000 0.313 24 F C 0.672 176.471 175.800 -0.002 0.000 1.078 24 F CA -1.117 56.887 58.000 0.007 0.000 0.921 24 F CB 1.531 40.562 39.000 0.052 0.000 1.232 24 F HN -0.216 nan 8.300 nan 0.000 0.459 25 D N 0.624 121.132 120.400 0.181 0.000 2.333 25 D HA 0.101 4.810 4.640 0.116 0.000 0.208 25 D C 0.385 176.742 176.300 0.095 0.000 0.984 25 D CA 0.903 54.963 54.000 0.100 0.000 0.873 25 D CB 0.388 41.227 40.800 0.066 0.000 0.935 25 D HN 0.444 nan 8.370 nan 0.000 0.521 26 R N -0.577 119.991 120.500 0.113 0.000 2.808 26 R HA 0.665 5.075 4.340 0.116 0.000 0.272 26 R C -1.190 175.129 176.300 0.032 0.000 0.995 26 R CA -0.819 55.317 56.100 0.060 0.000 0.917 26 R CB 2.862 33.181 30.300 0.030 0.000 1.217 26 R HN -0.277 nan 8.270 nan 0.000 0.471 27 V N 1.243 121.166 119.914 0.015 0.000 2.577 27 V HA 0.280 4.469 4.120 0.116 0.000 0.303 27 V C -1.208 174.870 176.094 -0.026 0.000 1.042 27 V CA -0.788 61.510 62.300 -0.003 0.000 0.872 27 V CB 1.622 33.484 31.823 0.064 0.000 0.998 27 V HN 0.718 nan 8.190 nan 0.000 0.423 28 H N 4.470 123.395 119.070 -0.242 0.000 2.529 28 H HA 0.721 5.372 4.556 0.159 0.000 0.348 28 H C -1.089 174.217 175.328 -0.036 0.000 1.079 28 H CA -0.492 55.472 56.048 -0.140 0.000 1.198 28 H CB 1.458 31.076 29.762 -0.239 0.000 1.521 28 H HN 0.590 nan 8.280 nan 0.000 0.514 29 I N 4.015 124.286 120.570 -0.498 0.000 2.404 29 I HA 0.168 4.407 4.170 0.116 0.000 0.293 29 I C -0.725 175.227 176.117 -0.275 0.000 0.992 29 I CA -0.649 60.508 61.300 -0.239 0.000 1.149 29 I CB 1.629 39.576 38.000 -0.089 0.000 1.315 29 I HN 0.651 nan 8.210 nan 0.000 0.446 30 D N 6.539 126.943 120.400 0.006 0.000 2.453 30 D HA 0.339 5.049 4.640 0.116 0.000 0.238 30 D C -1.095 175.278 176.300 0.123 0.000 1.088 30 D CA -0.462 53.617 54.000 0.133 0.000 0.854 30 D CB 1.224 42.191 40.800 0.278 0.000 1.076 30 D HN 0.182 nan 8.370 nan 0.000 0.533 31 L N 3.734 125.020 121.223 0.105 0.000 2.305 31 L HA 0.598 5.007 4.340 0.116 0.000 0.281 31 L C 1.073 177.999 176.870 0.092 0.000 1.085 31 L CA 0.602 55.497 54.840 0.093 0.000 0.813 31 L CB 0.868 42.975 42.059 0.080 0.000 1.157 31 L HN 0.668 nan 8.230 nan 0.000 0.436 32 G N 2.648 111.499 108.800 0.084 0.000 2.256 32 G HA2 -0.320 3.709 3.960 0.116 0.000 0.272 32 G HA3 -0.320 3.709 3.960 0.116 0.000 0.272 32 G C 0.773 175.724 174.900 0.085 0.000 1.076 32 G CA 0.586 45.729 45.100 0.071 0.000 0.882 32 G HN 0.892 nan 8.290 nan 0.000 0.497 33 T N -0.812 113.803 114.554 0.101 0.000 2.929 33 T HA 0.302 4.722 4.350 0.116 0.000 0.271 33 T C 2.416 177.165 174.700 0.081 0.000 1.085 33 T CA 2.705 64.883 62.100 0.129 0.000 1.125 33 T CB -0.508 68.474 68.868 0.190 0.000 0.874 33 T HN 2.420 nan 8.240 nan 0.000 0.494 34 G N 1.419 110.226 108.800 0.011 0.000 2.514 34 G HA2 -0.359 3.670 3.960 0.116 0.000 0.265 34 G HA3 -0.359 3.670 3.960 0.116 0.000 0.265 34 G C 0.325 175.165 174.900 -0.100 0.000 1.150 34 G CA 0.517 45.589 45.100 -0.047 0.000 0.959 34 G HN 0.585 nan 8.290 nan 0.000 0.556 35 D N 1.462 121.814 120.400 -0.080 0.000 2.363 35 D HA 0.372 5.082 4.640 0.116 0.000 0.226 35 D C 1.917 178.133 176.300 -0.141 0.000 1.020 35 D CA 1.456 55.382 54.000 -0.122 0.000 0.892 35 D CB -0.492 40.262 40.800 -0.077 0.000 0.900 35 D HN 2.240 nan 8.370 nan 0.000 0.531 36 G N 0.637 109.390 108.800 -0.079 0.000 2.184 36 G HA2 -0.433 3.596 3.960 0.116 0.000 0.264 36 G HA3 -0.433 3.596 3.960 0.116 0.000 0.264 36 G C 1.311 176.339 174.900 0.213 0.000 0.975 36 G CA 0.390 45.521 45.100 0.051 0.000 0.642 36 G HN 0.444 nan 8.290 nan 0.000 0.536 37 R N -0.064 120.508 120.500 0.120 0.000 2.115 37 R HA 0.002 4.411 4.340 0.116 0.000 0.226 37 R C 2.300 178.708 176.300 0.179 0.000 1.100 37 R CA 1.258 57.433 56.100 0.126 0.000 0.980 37 R CB -0.287 30.043 30.300 0.050 0.000 0.875 37 R HN 0.407 nan 8.270 nan 0.000 0.445 38 N N 1.063 119.878 118.700 0.192 0.000 2.142 38 N HA -0.150 4.659 4.740 0.116 0.000 0.186 38 N C 1.720 177.320 175.510 0.150 0.000 1.023 38 N CA 0.990 54.173 53.050 0.221 0.000 0.852 38 N CB -0.171 38.501 38.487 0.309 0.000 0.998 38 N HN 0.098 nan 8.380 nan 0.000 0.424 39 I N 0.313 120.985 120.570 0.170 0.000 2.394 39 I HA -0.205 4.034 4.170 0.116 0.000 0.251 39 I C 2.030 178.103 176.117 -0.074 0.000 1.136 39 I CA 0.814 62.148 61.300 0.056 0.000 1.425 39 I CB -0.342 37.777 38.000 0.198 0.000 1.079 39 I HN 0.098 nan 8.210 nan 0.000 0.425 40 Y N 1.246 121.540 120.300 -0.011 0.000 2.181 40 Y HA -0.305 4.314 4.550 0.114 0.000 0.288 40 Y C 2.587 178.419 175.900 -0.114 0.000 1.146 40 Y CA 2.327 60.403 58.100 -0.040 0.000 1.164 40 Y CB -0.199 38.289 38.460 0.047 0.000 0.982 40 Y HN 0.123 nan 8.280 nan 0.000 0.515 41 K N 0.064 120.509 120.400 0.075 0.000 2.057 41 K HA -0.143 4.246 4.320 0.116 0.000 0.206 41 K C 1.964 178.440 176.600 -0.206 0.000 1.050 41 K CA 1.513 57.785 56.287 -0.026 0.000 0.935 41 K CB -0.279 32.222 32.500 0.002 0.000 0.715 41 K HN 0.404 nan 8.250 nan 0.000 0.439 42 L N 0.475 121.508 121.223 -0.317 0.000 2.046 42 L HA -0.164 4.246 4.340 0.116 0.000 0.208 42 L C 2.656 179.090 176.870 -0.727 0.000 1.077 42 L CA 1.318 55.849 54.840 -0.517 0.000 0.747 42 L CB -0.594 41.035 42.059 -0.717 0.000 0.896 42 L HN 0.294 nan 8.230 nan 0.000 0.432 43 A N -0.102 122.175 122.820 -0.904 0.000 1.902 43 A HA -0.205 4.185 4.320 0.116 0.000 0.217 43 A C 2.267 179.658 177.584 -0.321 0.000 1.181 43 A CA 1.324 52.985 52.037 -0.627 0.000 0.623 43 A CB -0.639 18.049 19.000 -0.519 0.000 0.818 43 A HN 0.358 nan 8.150 nan 0.000 0.443 44 I N 0.359 120.702 120.570 -0.379 0.000 2.493 44 I HA -0.182 4.057 4.170 0.116 0.000 0.254 44 I C 0.884 176.923 176.117 -0.131 0.000 1.160 44 I CA 1.665 62.809 61.300 -0.261 0.000 1.445 44 I CB -0.869 36.971 38.000 -0.266 0.000 1.086 44 I HN 0.372 nan 8.210 nan 0.000 0.433 45 N N 0.422 119.043 118.700 -0.131 0.000 2.336 45 N HA -0.029 4.781 4.740 0.116 0.000 0.189 45 N C -0.630 174.869 175.510 -0.018 0.000 1.113 45 N CA 0.079 53.087 53.050 -0.069 0.000 0.858 45 N CB 0.375 38.814 38.487 -0.080 0.000 0.970 45 N HN 0.217 nan 8.380 nan 0.000 0.471 46 D N -0.166 120.244 120.400 0.017 0.000 2.319 46 D HA 0.097 4.807 4.640 0.116 0.000 0.237 46 D C -0.256 176.149 176.300 0.174 0.000 1.353 46 D CA -0.321 53.743 54.000 0.107 0.000 0.992 46 D CB 0.532 41.430 40.800 0.163 0.000 1.368 46 D HN -0.208 nan 8.370 nan 0.000 0.564 47 Q N 1.705 121.597 119.800 0.153 0.000 2.322 47 Q HA 0.123 4.532 4.340 0.116 0.000 0.203 47 Q C 0.467 176.680 176.000 0.354 0.000 0.923 47 Q CA 0.222 56.165 55.803 0.234 0.000 0.949 47 Q CB -0.028 28.808 28.738 0.163 0.000 1.039 47 Q HN 0.594 nan 8.270 nan 0.000 0.496 48 N N -0.118 118.754 118.700 0.285 0.000 2.204 48 N HA 0.043 4.852 4.740 0.116 0.000 0.219 48 N C -0.729 174.978 175.510 0.327 0.000 1.151 48 N CA 0.074 53.309 53.050 0.308 0.000 0.867 48 N CB 0.725 39.302 38.487 0.149 0.000 1.043 48 N HN -0.107 nan 8.380 nan 0.000 0.516 49 T N 0.282 114.968 114.554 0.219 0.000 2.861 49 T HA 0.274 4.693 4.350 0.116 0.000 0.287 49 T C -1.347 173.096 174.700 -0.429 0.000 1.003 49 T CA -0.410 61.631 62.100 -0.097 0.000 0.977 49 T CB 1.485 70.170 68.868 -0.304 0.000 0.996 49 T HN 0.026 nan 8.240 nan 0.000 0.448 50 F N 3.766 123.300 119.950 -0.693 0.000 2.405 50 F HA 0.545 5.136 4.527 0.107 0.000 0.355 50 F C -1.137 174.308 175.800 -0.592 0.000 1.121 50 F CA -1.311 56.183 58.000 -0.844 0.000 1.112 50 F CB 0.362 38.951 39.000 -0.686 0.000 1.126 50 F HN 0.505 nan 8.300 nan 0.000 0.481 51 Y N 6.673 126.469 120.300 -0.840 0.000 2.326 51 Y HA 0.503 5.122 4.550 0.114 0.000 0.337 51 Y C -0.078 175.424 175.900 -0.663 0.000 1.023 51 Y CA -0.582 57.208 58.100 -0.517 0.000 1.143 51 Y CB 1.025 39.283 38.460 -0.336 0.000 1.183 51 Y HN 0.339 nan 8.280 nan 0.000 0.485 52 I N 3.417 123.863 120.570 -0.207 0.000 2.382 52 I HA 0.422 4.662 4.170 0.116 0.000 0.285 52 I C 0.330 176.462 176.117 0.024 0.000 1.007 52 I CA -0.582 60.633 61.300 -0.142 0.000 1.142 52 I CB 1.482 39.457 38.000 -0.043 0.000 1.289 52 I HN 0.767 nan 8.210 nan 0.000 0.453 53 G N 7.511 116.362 108.800 0.085 0.000 2.335 53 G HA2 0.724 4.754 3.960 0.116 0.000 0.314 53 G HA3 0.724 4.754 3.960 0.116 0.000 0.314 53 G C -0.634 174.428 174.900 0.270 0.000 1.129 53 G CA -0.383 44.877 45.100 0.267 0.000 0.912 53 G HN 0.490 nan 8.290 nan 0.000 0.443 54 I N 2.166 122.843 120.570 0.178 0.000 2.404 54 I HA 0.459 4.699 4.170 0.116 0.000 0.293 54 I C -0.853 175.326 176.117 0.103 0.000 0.992 54 I CA -0.615 60.766 61.300 0.134 0.000 1.149 54 I CB 2.194 40.252 38.000 0.097 0.000 1.315 54 I HN 0.297 nan 8.210 nan 0.000 0.446 55 D N 7.444 127.890 120.400 0.077 0.000 2.836 55 D HA 0.195 4.905 4.640 0.116 0.000 0.215 55 D C -2.385 173.927 176.300 0.021 0.000 1.255 55 D CA -1.123 52.898 54.000 0.034 0.000 0.822 55 D CB 3.548 44.344 40.800 -0.006 0.000 1.656 55 D HN 0.151 nan 8.370 nan 0.000 0.511 56 P HA 0.025 nan 4.420 nan 0.000 0.236 56 P C 0.505 177.793 177.300 -0.020 0.000 1.177 56 P CA 0.210 63.316 63.100 0.009 0.000 0.773 56 P CB 0.629 32.339 31.700 0.017 0.000 0.878 57 V N 3.159 123.041 119.914 -0.054 0.000 2.304 57 V HA 0.088 4.278 4.120 0.116 0.000 0.262 57 V C 1.931 177.929 176.094 -0.159 0.000 1.061 57 V CA -0.289 61.949 62.300 -0.104 0.000 0.872 57 V CB 0.468 32.218 31.823 -0.122 0.000 1.077 57 V HN 0.135 nan 8.190 nan 0.000 0.480 58 K N 2.584 122.892 120.400 -0.153 0.000 2.155 58 K HA -0.120 4.270 4.320 0.116 0.000 0.203 58 K C 1.292 177.525 176.600 -0.613 0.000 1.052 58 K CA 1.254 57.428 56.287 -0.187 0.000 0.948 58 K CB 0.193 32.702 32.500 0.015 0.000 0.728 58 K HN 0.486 nan 8.250 nan 0.000 0.448 59 E N 1.408 121.157 120.200 -0.752 0.000 2.118 59 E HA -0.136 4.284 4.350 0.116 0.000 0.195 59 E C 1.416 177.503 176.600 -0.855 0.000 0.992 59 E CA 1.280 56.956 56.400 -1.206 0.000 0.804 59 E CB -0.153 29.200 29.700 -0.579 0.000 0.741 59 E HN 0.378 nan 8.360 nan 0.000 0.458 60 N N -0.320 118.093 118.700 -0.479 0.000 2.515 60 N HA 0.000 4.810 4.740 0.116 0.000 0.185 60 N C 0.930 176.272 175.510 -0.279 0.000 1.109 60 N CA 0.486 53.349 53.050 -0.311 0.000 0.903 60 N CB 0.237 38.586 38.487 -0.230 0.000 0.969 60 N HN 0.200 nan 8.380 nan 0.000 0.450 61 L N -0.798 120.225 121.223 -0.332 0.000 2.616 61 L HA 0.175 4.584 4.340 0.116 0.000 0.229 61 L C 1.152 177.992 176.870 -0.050 0.000 1.110 61 L CA -0.150 54.506 54.840 -0.307 0.000 0.884 61 L CB -0.038 41.752 42.059 -0.449 0.000 1.115 61 L HN -0.085 nan 8.230 nan 0.000 0.481 62 F N 1.124 121.005 119.950 -0.116 0.000 2.091 62 F HA -0.273 4.323 4.527 0.115 0.000 0.299 62 F C 2.127 177.903 175.800 -0.040 0.000 1.103 62 F CA 1.330 59.296 58.000 -0.056 0.000 1.228 62 F CB -0.914 38.063 39.000 -0.037 0.000 0.984 62 F HN 0.180 nan 8.300 nan 0.000 0.477 63 D N 0.033 120.519 120.400 0.144 0.000 2.084 63 D HA -0.152 4.557 4.640 0.116 0.000 0.194 63 D C 2.428 178.754 176.300 0.043 0.000 0.990 63 D CA 1.072 55.110 54.000 0.063 0.000 0.826 63 D CB -0.211 40.598 40.800 0.015 0.000 0.971 63 D HN 0.026 nan 8.370 nan 0.000 0.453 64 I N 0.212 120.794 120.570 0.020 0.000 2.439 64 I HA -0.137 4.103 4.170 0.116 0.000 0.251 64 I C 2.319 178.587 176.117 0.252 0.000 1.139 64 I CA 0.840 62.187 61.300 0.077 0.000 1.438 64 I CB -1.055 36.989 38.000 0.073 0.000 1.085 64 I HN -0.020 nan 8.210 nan 0.000 0.427 65 S N 0.812 116.649 115.700 0.228 0.000 2.382 65 S HA -0.175 4.364 4.470 0.116 0.000 0.228 65 S C 1.985 176.719 174.600 0.223 0.000 1.027 65 S CA 1.319 59.733 58.200 0.356 0.000 0.991 65 S CB 0.001 63.379 63.200 0.296 0.000 0.823 65 S HN 0.389 nan 8.310 nan 0.000 0.469 66 K N 0.651 121.134 120.400 0.139 0.000 2.155 66 K HA -0.007 4.382 4.320 0.116 0.000 0.203 66 K C 2.276 178.931 176.600 0.093 0.000 1.052 66 K CA 1.029 57.366 56.287 0.083 0.000 0.948 66 K CB -0.088 32.437 32.500 0.041 0.000 0.728 66 K HN 0.319 nan 8.250 nan 0.000 0.448 67 K N 1.685 122.149 120.400 0.107 0.000 2.062 67 K HA -0.094 4.295 4.320 0.116 0.000 0.205 67 K C 2.036 178.742 176.600 0.176 0.000 1.051 67 K CA 1.185 57.534 56.287 0.104 0.000 0.941 67 K CB -0.061 32.458 32.500 0.031 0.000 0.719 67 K HN 0.218 nan 8.250 nan 0.000 0.440 68 I N -1.293 119.420 120.570 0.237 0.000 2.756 68 I HA -0.074 4.166 4.170 0.116 0.000 0.262 68 I C 1.885 178.085 176.117 0.138 0.000 1.225 68 I CA 0.963 62.394 61.300 0.218 0.000 1.472 68 I CB -0.158 37.958 38.000 0.193 0.000 1.094 68 I HN 0.099 nan 8.210 nan 0.000 0.454 69 I N 0.805 121.449 120.570 0.124 0.000 3.578 69 I HA 0.081 4.321 4.170 0.116 0.000 0.295 69 I C 1.086 177.249 176.117 0.076 0.000 1.280 69 I CA 0.014 61.369 61.300 0.092 0.000 1.347 69 I CB -0.051 37.998 38.000 0.082 0.000 1.051 69 I HN 0.174 nan 8.210 nan 0.000 0.460 70 K N 1.751 122.201 120.400 0.082 0.000 2.118 70 K HA 0.135 4.524 4.320 0.116 0.000 0.240 70 K C 0.136 176.776 176.600 0.066 0.000 1.035 70 K CA -0.528 55.799 56.287 0.067 0.000 0.899 70 K CB 0.512 33.052 32.500 0.067 0.000 1.085 70 K HN 0.082 nan 8.250 nan 0.000 0.498 71 K N 0.385 120.818 120.400 0.054 0.000 2.295 71 K HA 0.074 4.464 4.320 0.116 0.000 0.270 71 K C -2.309 174.326 176.600 0.057 0.000 1.011 71 K CA -1.264 55.053 56.287 0.050 0.000 0.953 71 K CB 0.461 32.985 32.500 0.039 0.000 0.956 71 K HN 0.094 nan 8.250 nan 0.000 0.477 72 P HA -0.302 nan 4.420 nan 0.000 0.217 72 P C 1.273 178.605 177.300 0.053 0.000 1.158 72 P CA 2.079 65.211 63.100 0.054 0.000 0.887 72 P CB -0.009 31.718 31.700 0.044 0.000 0.792 73 S N -1.875 113.851 115.700 0.044 0.000 2.469 73 S HA -0.081 4.458 4.470 0.116 0.000 0.238 73 S C 1.495 176.122 174.600 0.045 0.000 0.998 73 S CA 1.021 59.244 58.200 0.039 0.000 0.957 73 S CB -0.677 62.541 63.200 0.030 0.000 0.764 73 S HN 0.047 nan 8.310 nan 0.000 0.514 74 K N 0.524 120.956 120.400 0.052 0.000 2.399 74 K HA 0.336 4.725 4.320 0.116 0.000 0.204 74 K C 1.153 177.799 176.600 0.077 0.000 1.023 74 K CA 0.497 56.816 56.287 0.054 0.000 1.127 74 K CB 0.390 32.917 32.500 0.045 0.000 0.856 74 K HN 0.548 nan 8.250 nan 0.000 0.514 75 G N 0.514 109.378 108.800 0.105 0.000 2.184 75 G HA2 -0.204 3.826 3.960 0.116 0.000 0.206 75 G HA3 -0.204 3.826 3.960 0.116 0.000 0.206 75 G C 0.523 175.558 174.900 0.224 0.000 0.995 75 G CA -0.242 44.967 45.100 0.182 0.000 0.651 75 G HN 0.458 nan 8.290 nan 0.000 0.511 76 G N -0.255 108.630 108.800 0.141 0.000 2.544 76 G HA2 0.557 4.587 3.960 0.116 0.000 0.242 76 G HA3 0.557 4.587 3.960 0.116 0.000 0.242 76 G C -0.076 174.878 174.900 0.090 0.000 1.247 76 G CA 0.000 45.176 45.100 0.127 0.000 0.840 76 G HN 0.767 nan 8.290 nan 0.000 0.578 77 L N 0.263 121.526 121.223 0.067 0.000 2.388 77 L HA 0.355 4.764 4.340 0.116 0.000 0.264 77 L C 0.566 177.466 176.870 0.051 0.000 0.998 77 L CA -0.793 54.050 54.840 0.005 0.000 0.817 77 L CB 2.541 44.524 42.059 -0.126 0.000 1.338 77 L HN 0.558 nan 8.230 nan 0.000 0.414 78 S N -0.172 115.587 115.700 0.100 0.000 2.539 78 S HA 0.045 4.585 4.470 0.116 0.000 0.221 78 S C 0.647 175.422 174.600 0.292 0.000 0.987 78 S CA -0.268 58.048 58.200 0.193 0.000 0.929 78 S CB -0.110 63.224 63.200 0.224 0.000 0.832 78 S HN 0.765 nan 8.310 nan 0.000 0.492 79 N N 1.049 119.816 118.700 0.113 0.000 2.401 79 N HA 0.177 4.987 4.740 0.116 0.000 0.264 79 N C -0.664 174.562 175.510 -0.473 0.000 1.238 79 N CA -0.080 52.889 53.050 -0.134 0.000 0.889 79 N CB 0.394 38.757 38.487 -0.208 0.000 1.196 79 N HN 0.037 nan 8.380 nan 0.000 0.511 80 V N -0.072 119.589 119.914 -0.422 0.000 2.808 80 V HA 0.569 4.758 4.120 0.116 0.000 0.308 80 V C -0.952 174.803 176.094 -0.565 0.000 1.099 80 V CA -0.984 60.947 62.300 -0.615 0.000 0.920 80 V CB 2.175 33.704 31.823 -0.490 0.000 1.014 80 V HN 0.001 nan 8.190 nan 0.000 0.425 81 V N 4.794 124.309 119.914 -0.666 0.000 2.808 81 V HA 0.698 4.887 4.120 0.116 0.000 0.308 81 V C -1.881 173.978 176.094 -0.393 0.000 1.099 81 V CA -0.406 61.682 62.300 -0.353 0.000 0.920 81 V CB 2.105 33.931 31.823 0.004 0.000 1.014 81 V HN 0.655 nan 8.190 nan 0.000 0.425 82 F N 5.260 125.237 119.950 0.045 0.000 2.388 82 F HA 0.633 5.225 4.527 0.108 0.000 0.358 82 F C 0.192 176.029 175.800 0.061 0.000 1.122 82 F CA -0.762 57.270 58.000 0.053 0.000 1.056 82 F CB 1.886 40.929 39.000 0.072 0.000 1.155 82 F HN 0.227 nan 8.300 nan 0.000 0.461 83 V N 5.371 125.430 119.914 0.242 0.000 2.427 83 V HA 0.353 4.542 4.120 0.116 0.000 0.286 83 V C 0.039 176.215 176.094 0.136 0.000 1.034 83 V CA -0.695 61.696 62.300 0.153 0.000 0.893 83 V CB 1.611 33.498 31.823 0.106 0.000 0.982 83 V HN 0.351 nan 8.190 nan 0.000 0.452 84 I N 4.985 125.621 120.570 0.111 0.000 2.287 84 I HA 0.724 4.964 4.170 0.116 0.000 0.290 84 I C 0.416 176.575 176.117 0.070 0.000 1.069 84 I CA 0.215 61.566 61.300 0.085 0.000 1.237 84 I CB 0.236 38.286 38.000 0.083 0.000 1.418 84 I HN 0.785 nan 8.210 nan 0.000 0.481 85 A N 4.850 127.708 122.820 0.064 0.000 2.586 85 A HA 0.936 5.325 4.320 0.116 0.000 0.290 85 A C -1.366 176.252 177.584 0.057 0.000 1.086 85 A CA -0.464 51.608 52.037 0.059 0.000 0.665 85 A CB 1.466 20.502 19.000 0.060 0.000 1.279 85 A HN 0.650 nan 8.150 nan 0.000 0.423 86 A N -0.558 122.297 122.820 0.058 0.000 2.350 86 A HA 0.798 5.187 4.320 0.116 0.000 0.318 86 A C 1.053 178.679 177.584 0.071 0.000 1.132 86 A CA 0.172 52.249 52.037 0.067 0.000 0.811 86 A CB 0.913 19.954 19.000 0.069 0.000 1.313 86 A HN 2.373 nan 8.150 nan 0.000 0.454 87 A N -0.027 122.849 122.820 0.093 0.000 2.024 87 A HA -0.083 4.307 4.320 0.116 0.000 0.220 87 A C 1.415 179.008 177.584 0.015 0.000 1.164 87 A CA 2.199 54.279 52.037 0.071 0.000 0.643 87 A CB -0.509 18.566 19.000 0.124 0.000 0.806 87 A HN 0.848 nan 8.150 nan 0.000 0.451 88 E N 0.163 120.380 120.200 0.030 0.000 2.358 88 E HA -0.000 4.419 4.350 0.116 0.000 0.195 88 E C 0.567 177.169 176.600 0.003 0.000 1.010 88 E CA 0.875 57.265 56.400 -0.017 0.000 0.856 88 E CB 0.078 29.789 29.700 0.018 0.000 0.795 88 E HN 0.615 nan 8.360 nan 0.000 0.504 89 S N 0.068 115.785 115.700 0.028 0.000 2.359 89 S HA 0.338 4.878 4.470 0.116 0.000 0.148 89 S C -0.325 174.305 174.600 0.050 0.000 1.610 89 S CA -0.729 57.493 58.200 0.038 0.000 1.274 89 S CB -0.378 62.847 63.200 0.042 0.000 1.380 89 S HN -0.018 nan 8.310 nan 0.000 0.380 90 L N 1.712 122.963 121.223 0.047 0.000 2.439 90 L HA 0.432 4.842 4.340 0.116 0.000 0.269 90 L C -2.196 174.715 176.870 0.068 0.000 1.179 90 L CA -1.981 52.891 54.840 0.053 0.000 0.828 90 L CB 0.071 42.158 42.059 0.046 0.000 1.106 90 L HN 0.234 nan 8.230 nan 0.000 0.467 91 P HA -0.022 nan 4.420 nan 0.000 0.271 91 P C 0.303 177.615 177.300 0.019 0.000 1.220 91 P CA -0.228 62.893 63.100 0.034 0.000 0.768 91 P CB 0.337 32.016 31.700 -0.036 0.000 0.848 92 F N 1.837 121.801 119.950 0.023 0.000 2.333 92 F HA -0.100 4.497 4.527 0.117 0.000 0.300 92 F C 1.273 177.086 175.800 0.020 0.000 1.083 92 F CA 1.049 59.059 58.000 0.017 0.000 1.395 92 F CB -0.950 38.058 39.000 0.012 0.000 1.056 92 F HN 0.194 nan 8.300 nan 0.000 0.529 93 E N 1.219 120.888 120.200 -0.885 0.000 2.338 93 E HA -0.026 4.393 4.350 0.116 0.000 0.197 93 E C 1.764 178.228 176.600 -0.228 0.000 1.007 93 E CA 0.871 56.885 56.400 -0.643 0.000 0.849 93 E CB -0.271 29.054 29.700 -0.626 0.000 0.774 93 E HN 0.546 nan 8.360 nan 0.000 0.506 94 L N 0.202 121.345 121.223 -0.134 0.000 2.592 94 L HA 0.130 4.539 4.340 0.116 0.000 0.227 94 L C 0.103 176.970 176.870 -0.006 0.000 1.127 94 L CA -0.221 54.594 54.840 -0.042 0.000 0.884 94 L CB 0.095 42.146 42.059 -0.014 0.000 1.065 94 L HN -0.121 nan 8.230 nan 0.000 0.457 95 K N 1.017 121.421 120.400 0.007 0.000 2.451 95 K HA -0.025 4.364 4.320 0.116 0.000 0.280 95 K C 0.621 177.235 176.600 0.023 0.000 1.020 95 K CA 0.258 56.563 56.287 0.031 0.000 1.008 95 K CB -0.129 32.409 32.500 0.065 0.000 0.917 95 K HN -0.013 nan 8.250 nan 0.000 0.478 96 N N 2.074 120.785 118.700 0.018 0.000 2.725 96 N HA -0.231 4.579 4.740 0.116 0.000 0.251 96 N C -0.222 175.300 175.510 0.019 0.000 1.031 96 N CA 0.805 53.864 53.050 0.016 0.000 0.720 96 N CB -1.073 37.424 38.487 0.016 0.000 0.930 96 N HN 0.760 nan 8.380 nan 0.000 0.543 97 I N -1.870 118.713 120.570 0.021 0.000 4.312 97 I HA 0.348 4.588 4.170 0.116 0.000 0.324 97 I C 0.536 176.673 176.117 0.033 0.000 1.298 97 I CA 0.268 61.582 61.300 0.024 0.000 1.231 97 I CB 0.153 38.164 38.000 0.019 0.000 1.152 97 I HN 0.346 nan 8.210 nan 0.000 0.421 98 A N 0.580 123.420 122.820 0.034 0.000 2.309 98 A HA 0.257 4.646 4.320 0.116 0.000 0.298 98 A C 0.360 177.979 177.584 0.059 0.000 1.165 98 A CA -0.395 51.664 52.037 0.037 0.000 0.821 98 A CB 0.358 19.368 19.000 0.017 0.000 1.102 98 A HN 0.305 nan 8.150 nan 0.000 0.500 99 D N 0.424 120.866 120.400 0.069 0.000 2.289 99 D HA 0.030 4.739 4.640 0.116 0.000 0.207 99 D C 0.276 176.667 176.300 0.151 0.000 0.966 99 D CA 1.566 55.625 54.000 0.097 0.000 0.868 99 D CB 0.275 41.126 40.800 0.085 0.000 0.943 99 D HN 0.628 nan 8.370 nan 0.000 0.514 100 S N -0.066 115.726 115.700 0.153 0.000 2.537 100 S HA 0.608 5.147 4.470 0.116 0.000 0.271 100 S C -1.088 173.534 174.600 0.036 0.000 1.148 100 S CA -0.897 57.437 58.200 0.224 0.000 0.868 100 S CB 1.954 65.415 63.200 0.435 0.000 1.115 100 S HN -0.079 nan 8.310 nan 0.000 0.461 101 I N 2.043 122.666 120.570 0.088 0.000 2.582 101 I HA 0.708 4.947 4.170 0.116 0.000 0.292 101 I C -0.262 175.941 176.117 0.143 0.000 1.066 101 I CA -0.160 61.153 61.300 0.022 0.000 1.053 101 I CB 2.431 40.539 38.000 0.179 0.000 1.241 101 I HN 0.966 nan 8.210 nan 0.000 0.421 102 S N 5.797 121.574 115.700 0.128 0.000 2.570 102 S HA 0.871 5.411 4.470 0.116 0.000 0.286 102 S C -0.867 173.878 174.600 0.241 0.000 1.099 102 S CA -0.713 57.644 58.200 0.263 0.000 0.913 102 S CB 1.749 65.165 63.200 0.360 0.000 1.085 102 S HN 0.424 nan 8.310 nan 0.000 0.480 103 I N 2.274 123.004 120.570 0.266 0.000 2.503 103 I HA 0.329 4.569 4.170 0.116 0.000 0.282 103 I C -1.347 174.800 176.117 0.050 0.000 1.059 103 I CA -0.550 60.827 61.300 0.129 0.000 1.081 103 I CB 1.451 39.437 38.000 -0.022 0.000 1.210 103 I HN 0.507 nan 8.210 nan 0.000 0.450 104 L N 6.547 127.762 121.223 -0.014 0.000 2.313 104 L HA 0.520 4.930 4.340 0.116 0.000 0.283 104 L C -0.442 176.357 176.870 -0.118 0.000 1.013 104 L CA -0.871 53.793 54.840 -0.293 0.000 0.816 104 L CB 0.870 42.733 42.059 -0.328 0.000 1.236 104 L HN 0.477 nan 8.230 nan 0.000 0.419 105 F N 1.803 121.837 119.950 0.140 0.000 2.907 105 F HA -0.182 4.419 4.527 0.123 0.000 0.244 105 F C -1.766 174.295 175.800 0.435 0.000 1.007 105 F CA -0.609 57.565 58.000 0.291 0.000 0.872 105 F CB -2.054 37.080 39.000 0.223 0.000 0.767 105 F HN 0.358 nan 8.300 nan 0.000 0.837 106 P HA 0.145 nan 4.420 nan 0.000 0.271 106 P C -0.115 177.460 177.300 0.459 0.000 1.233 106 P CA 0.146 63.430 63.100 0.306 0.000 0.789 106 P CB 1.151 32.938 31.700 0.145 0.000 0.951 107 W N -0.231 121.104 121.300 0.058 0.000 3.042 107 W HA 0.470 5.196 4.660 0.110 0.000 0.342 107 W C 0.358 176.842 176.519 -0.057 0.000 1.240 107 W CA 1.184 58.543 57.345 0.024 0.000 1.166 107 W CB 1.619 31.003 29.460 -0.127 0.000 1.469 107 W HN 0.934 nan 8.180 nan 0.000 0.579 108 G N 0.634 109.232 108.800 -0.338 0.000 2.552 108 G HA2 -0.350 3.680 3.960 0.116 0.000 0.265 108 G HA3 -0.350 3.680 3.960 0.116 0.000 0.265 108 G C 0.929 175.649 174.900 -0.300 0.000 1.234 108 G CA 1.681 46.587 45.100 -0.324 0.000 0.944 108 G HN 1.345 nan 8.290 nan 0.000 0.568 109 T N -1.282 113.082 114.554 -0.316 0.000 2.788 109 T HA -0.029 4.390 4.350 0.116 0.000 0.268 109 T C 2.503 176.715 174.700 -0.813 0.000 1.044 109 T CA 2.365 64.124 62.100 -0.569 0.000 1.139 109 T CB -0.158 68.403 68.868 -0.511 0.000 0.867 109 T HN 1.218 nan 8.240 nan 0.000 0.454 110 L N 0.676 121.664 121.223 -0.392 0.000 2.083 110 L HA 0.166 4.576 4.340 0.116 0.000 0.209 110 L C 2.297 179.082 176.870 -0.142 0.000 1.083 110 L CA 1.387 56.115 54.840 -0.188 0.000 0.752 110 L CB -1.135 40.915 42.059 -0.015 0.000 0.899 110 L HN 0.339 nan 8.230 nan 0.000 0.433 111 L N 0.224 121.384 121.223 -0.106 0.000 2.017 111 L HA -0.221 4.189 4.340 0.116 0.000 0.208 111 L C 2.564 179.395 176.870 -0.065 0.000 1.073 111 L CA 2.324 57.152 54.840 -0.019 0.000 0.745 111 L CB -0.938 41.150 42.059 0.049 0.000 0.894 111 L HN 0.656 nan 8.230 nan 0.000 0.432 112 E N -1.853 118.236 120.200 -0.184 0.000 2.110 112 E HA -0.283 4.137 4.350 0.116 0.000 0.193 112 E C 2.013 178.612 176.600 -0.002 0.000 0.988 112 E CA 1.496 57.810 56.400 -0.143 0.000 0.804 112 E CB -0.800 28.768 29.700 -0.220 0.000 0.745 112 E HN 0.526 nan 8.360 nan 0.000 0.458 113 Y N 0.980 121.262 120.300 -0.030 0.000 2.274 113 Y HA -0.101 4.517 4.550 0.113 0.000 0.290 113 Y C 2.398 178.272 175.900 -0.044 0.000 1.145 113 Y CA 0.426 58.504 58.100 -0.037 0.000 1.203 113 Y CB -0.568 37.856 38.460 -0.059 0.000 0.984 113 Y HN -0.007 nan 8.280 nan 0.000 0.533 114 V N -0.639 119.322 119.914 0.079 0.000 2.446 114 V HA -0.187 4.003 4.120 0.116 0.000 0.244 114 V C 2.176 178.436 176.094 0.276 0.000 1.039 114 V CA 1.093 63.398 62.300 0.009 0.000 1.045 114 V CB -0.363 31.368 31.823 -0.154 0.000 0.681 114 V HN 0.216 nan 8.190 nan 0.000 0.459 115 I N 0.127 120.852 120.570 0.259 0.000 2.406 115 I HA -0.104 4.135 4.170 0.116 0.000 0.249 115 I C 2.305 178.639 176.117 0.362 0.000 1.122 115 I CA 1.256 62.766 61.300 0.351 0.000 1.431 115 I CB -1.165 36.912 38.000 0.129 0.000 1.087 115 I HN 0.340 nan 8.210 nan 0.000 0.424 116 K N 1.309 121.843 120.400 0.224 0.000 1.987 116 K HA -0.114 4.275 4.320 0.116 0.000 0.216 116 K C -1.352 175.422 176.600 0.291 0.000 1.051 116 K CA 1.276 57.677 56.287 0.190 0.000 0.942 116 K CB -0.892 31.681 32.500 0.123 0.000 0.722 116 K HN 0.268 nan 8.250 nan 0.000 0.444 117 P HA 0.096 nan 4.420 nan 0.000 0.286 117 P C -1.497 175.870 177.300 0.112 0.000 1.292 117 P CA -0.540 62.675 63.100 0.191 0.000 0.842 117 P CB 0.781 32.560 31.700 0.131 0.000 1.207 118 N N 1.023 119.787 118.700 0.107 0.000 2.500 118 N HA 0.097 4.907 4.740 0.116 0.000 0.236 118 N C 1.105 176.604 175.510 -0.018 0.000 1.022 118 N CA -0.144 52.933 53.050 0.044 0.000 0.935 118 N CB 0.364 38.869 38.487 0.030 0.000 1.147 118 N HN 0.254 nan 8.380 nan 0.000 0.512 119 R N 2.014 122.503 120.500 -0.018 0.000 2.091 119 R HA -0.170 4.240 4.340 0.116 0.000 0.238 119 R C 0.935 177.207 176.300 -0.046 0.000 1.136 119 R CA 1.675 57.759 56.100 -0.027 0.000 0.959 119 R CB -0.080 30.202 30.300 -0.029 0.000 0.856 119 R HN 0.567 nan 8.270 nan 0.000 0.437 120 D N 0.612 120.971 120.400 -0.068 0.000 2.097 120 D HA -0.139 4.571 4.640 0.116 0.000 0.195 120 D C 1.790 178.022 176.300 -0.112 0.000 0.989 120 D CA 1.066 55.016 54.000 -0.083 0.000 0.827 120 D CB 0.092 40.841 40.800 -0.086 0.000 0.966 120 D HN -0.006 nan 8.370 nan 0.000 0.456 121 I N 0.569 121.024 120.570 -0.191 0.000 2.226 121 I HA -0.196 4.043 4.170 0.116 0.000 0.245 121 I C 2.467 178.520 176.117 -0.107 0.000 1.100 121 I CA 0.822 61.968 61.300 -0.257 0.000 1.374 121 I CB -1.093 36.527 38.000 -0.633 0.000 1.057 121 I HN 0.240 nan 8.210 nan 0.000 0.413 122 L N 0.100 121.300 121.223 -0.038 0.000 2.131 122 L HA -0.188 4.221 4.340 0.116 0.000 0.210 122 L C 2.609 179.577 176.870 0.163 0.000 1.092 122 L CA 0.997 55.918 54.840 0.135 0.000 0.759 122 L CB -0.537 41.630 42.059 0.181 0.000 0.903 122 L HN 0.201 nan 8.230 nan 0.000 0.435 123 S N 0.041 115.750 115.700 0.016 0.000 2.382 123 S HA -0.134 4.406 4.470 0.116 0.000 0.228 123 S C 1.690 176.261 174.600 -0.048 0.000 1.027 123 S CA 1.180 59.346 58.200 -0.057 0.000 0.991 123 S CB -0.284 62.876 63.200 -0.067 0.000 0.823 123 S HN 0.488 nan 8.310 nan 0.000 0.469 124 N N 1.361 120.046 118.700 -0.025 0.000 2.120 124 N HA -0.052 4.758 4.740 0.116 0.000 0.188 124 N C 1.734 177.258 175.510 0.023 0.000 1.024 124 N CA 0.954 53.996 53.050 -0.013 0.000 0.852 124 N CB -0.691 37.782 38.487 -0.024 0.000 1.003 124 N HN 0.233 nan 8.380 nan 0.000 0.424 125 V N 1.573 121.533 119.914 0.077 0.000 2.427 125 V HA -0.126 4.064 4.120 0.116 0.000 0.248 125 V C 2.424 178.618 176.094 0.166 0.000 1.051 125 V CA 1.623 64.019 62.300 0.161 0.000 1.048 125 V CB -0.952 31.024 31.823 0.255 0.000 0.666 125 V HN 0.279 nan 8.190 nan 0.000 0.456 126 A N -0.249 122.588 122.820 0.028 0.000 1.972 126 A HA -0.226 4.163 4.320 0.116 0.000 0.219 126 A C 1.889 179.382 177.584 -0.151 0.000 1.169 126 A CA 1.752 53.607 52.037 -0.305 0.000 0.635 126 A CB -0.540 17.999 19.000 -0.769 0.000 0.810 126 A HN 0.515 nan 8.150 nan 0.000 0.446 127 D N -0.028 120.324 120.400 -0.081 0.000 2.351 127 D HA -0.060 4.650 4.640 0.116 0.000 0.216 127 D C 1.548 177.842 176.300 -0.009 0.000 0.968 127 D CA 0.659 54.632 54.000 -0.045 0.000 0.899 127 D CB -0.143 40.644 40.800 -0.023 0.000 0.907 127 D HN 0.504 nan 8.370 nan 0.000 0.514 128 L N -0.139 121.091 121.223 0.012 0.000 2.492 128 L HA 0.156 4.565 4.340 0.116 0.000 0.223 128 L C 1.126 178.013 176.870 0.028 0.000 1.132 128 L CA -0.143 54.714 54.840 0.029 0.000 0.850 128 L CB -0.144 41.944 42.059 0.048 0.000 0.966 128 L HN -0.115 nan 8.230 nan 0.000 0.454 129 A N 0.455 123.285 122.820 0.018 0.000 2.304 129 A HA 0.425 4.815 4.320 0.116 0.000 0.301 129 A C 0.152 177.747 177.584 0.017 0.000 1.132 129 A CA -0.487 51.566 52.037 0.028 0.000 0.819 129 A CB 0.571 19.590 19.000 0.031 0.000 1.094 129 A HN 0.095 nan 8.150 nan 0.000 0.492 130 K N 0.416 120.837 120.400 0.034 0.000 2.118 130 K HA 0.132 4.522 4.320 0.116 0.000 0.240 130 K C 1.169 177.786 176.600 0.028 0.000 1.035 130 K CA -0.309 55.995 56.287 0.029 0.000 0.899 130 K CB 0.583 33.107 32.500 0.039 0.000 1.085 130 K HN 0.761 nan 8.250 nan 0.000 0.498 131 K N 1.416 121.830 120.400 0.024 0.000 2.089 131 K HA -0.247 4.142 4.320 0.116 0.000 0.210 131 K C 0.947 177.575 176.600 0.046 0.000 1.048 131 K CA 1.958 58.260 56.287 0.024 0.000 0.926 131 K CB 0.050 32.562 32.500 0.021 0.000 0.714 131 K HN 0.643 nan 8.250 nan 0.000 0.448 132 E N -0.453 119.781 120.200 0.055 0.000 4.213 132 E HA 0.334 4.753 4.350 0.116 0.000 0.562 132 E C -0.470 176.197 176.600 0.112 0.000 0.538 132 E CA -0.247 56.200 56.400 0.079 0.000 3.571 132 E CB 0.017 29.757 29.700 0.066 0.000 2.299 132 E HN 0.237 nan 8.360 nan 0.000 0.416 133 A N 0.270 123.175 122.820 0.140 0.000 2.435 133 A HA -0.027 4.363 4.320 0.116 0.000 0.686 133 A C -1.089 176.660 177.584 0.275 0.000 0.138 133 A CA 0.212 52.359 52.037 0.183 0.000 0.025 133 A CB -1.791 nan 19.000 nan 0.000 3.974 133 A HN 0.795 nan 8.150 nan 0.000 0.548 134 H N 1.704 120.884 119.070 0.183 0.000 2.533 134 H HA 0.895 5.525 4.556 0.124 0.000 0.343 134 H C -0.401 175.070 175.328 0.239 0.000 1.160 134 H CA -0.171 55.983 56.048 0.176 0.000 1.218 134 H CB 0.915 30.731 29.762 0.090 0.000 1.566 134 H HN 1.521 nan 8.280 nan 0.000 0.522 135 F N 1.041 120.539 119.950 -0.753 0.000 2.613 135 F HA 0.557 5.155 4.527 0.118 0.000 0.314 135 F C -1.497 173.815 175.800 -0.815 0.000 1.075 135 F CA -0.994 56.666 58.000 -0.567 0.000 0.945 135 F CB 1.804 40.569 39.000 -0.393 0.000 1.310 135 F HN 0.638 nan 8.300 nan 0.000 0.467 136 E N 2.823 122.763 120.200 -0.433 0.000 2.287 136 E HA 0.415 4.835 4.350 0.116 0.000 0.274 136 E C -2.466 174.142 176.600 0.013 0.000 0.896 136 E CA -0.638 55.555 56.400 -0.345 0.000 0.788 136 E CB 1.458 31.128 29.700 -0.051 0.000 1.244 136 E HN 0.550 nan 8.360 nan 0.000 0.408 137 F N 3.277 123.207 119.950 -0.034 0.000 2.427 137 F HA 0.391 4.959 4.527 0.068 0.000 0.348 137 F C -0.302 175.424 175.800 -0.123 0.000 1.125 137 F CA -1.168 56.803 58.000 -0.049 0.000 0.989 137 F CB 1.810 40.800 39.000 -0.016 0.000 1.165 137 F HN 0.160 nan 8.300 nan 0.000 0.442 138 V N 3.193 123.110 119.914 0.005 0.000 2.357 138 V HA 0.624 4.813 4.120 0.116 0.000 0.284 138 V C -0.019 176.024 176.094 -0.086 0.000 1.018 138 V CA -0.561 61.659 62.300 -0.133 0.000 0.841 138 V CB 1.529 33.107 31.823 -0.409 0.000 0.991 138 V HN 0.856 nan 8.190 nan 0.000 0.437 139 T N 0.676 115.292 114.554 0.103 0.000 2.916 139 T HA 0.835 5.254 4.350 0.116 0.000 0.292 139 T C -0.444 174.490 174.700 0.389 0.000 1.064 139 T CA -0.813 61.444 62.100 0.261 0.000 1.011 139 T CB 2.289 71.321 68.868 0.274 0.000 1.152 139 T HN 0.633 nan 8.240 nan 0.000 0.510 140 T N 0.034 114.826 114.554 0.396 0.000 3.047 140 T HA 0.507 4.927 4.350 0.116 0.000 0.340 140 T C -1.473 173.441 174.700 0.357 0.000 1.421 140 T CA -0.453 61.801 62.100 0.256 0.000 1.090 140 T CB 1.771 70.595 68.868 -0.073 0.000 1.292 140 T HN 0.766 nan 8.240 nan 0.000 0.480 141 Y N 2.719 123.102 120.300 0.138 0.000 3.154 141 Y HA 0.609 5.228 4.550 0.115 0.000 0.179 141 Y C 0.917 176.871 175.900 0.090 0.000 0.900 141 Y CA 0.198 58.382 58.100 0.140 0.000 1.743 141 Y CB 0.320 38.840 38.460 0.100 0.000 1.362 141 Y HN 0.596 nan 8.280 nan 0.000 0.414 142 S N 1.383 117.116 115.700 0.054 0.000 2.610 142 S HA 0.473 5.013 4.470 0.116 0.000 0.273 142 S C -0.212 174.353 174.600 -0.057 0.000 1.274 142 S CA -0.075 58.084 58.200 -0.068 0.000 1.023 142 S CB 0.716 63.931 63.200 0.024 0.000 0.962 142 S HN 0.513 nan 8.310 nan 0.000 0.523 159 S N -1.902 113.392 115.700 -0.676 0.000 2.588 159 S HA 0.423 4.962 4.470 0.116 0.000 0.269 159 S C 0.294 174.458 174.600 -0.728 0.000 1.157 159 S CA 0.433 58.284 58.200 -0.582 0.000 0.824 159 S CB 1.624 64.705 63.200 -0.198 0.000 1.126 159 S HN 0.919 nan 8.310 nan 0.000 0.464 160 K N 0.494 120.705 120.400 -0.315 0.000 2.147 160 K HA -0.024 4.366 4.320 0.116 0.000 0.205 160 K C 2.085 178.670 176.600 -0.026 0.000 1.049 160 K CA 1.484 57.764 56.287 -0.012 0.000 0.936 160 K CB -0.744 31.897 32.500 0.235 0.000 0.722 160 K HN 0.726 nan 8.250 nan 0.000 0.446 161 A N 0.494 123.282 122.820 -0.052 0.000 1.902 161 A HA -0.210 4.180 4.320 0.116 0.000 0.217 161 A C 2.027 179.557 177.584 -0.091 0.000 1.181 161 A CA 1.456 53.469 52.037 -0.039 0.000 0.623 161 A CB -0.888 18.099 19.000 -0.022 0.000 0.818 161 A HN 0.573 nan 8.150 nan 0.000 0.443 162 Y N -0.258 119.837 120.300 -0.341 0.000 2.097 162 Y HA -0.224 4.395 4.550 0.114 0.000 0.282 162 Y C 1.829 177.431 175.900 -0.497 0.000 1.152 162 Y CA 1.873 59.685 58.100 -0.479 0.000 1.136 162 Y CB -0.653 37.342 38.460 -0.774 0.000 0.975 162 Y HN 0.268 nan 8.280 nan 0.000 0.498 163 F N -0.268 119.392 119.950 -0.483 0.000 2.451 163 F HA -0.098 4.500 4.527 0.118 0.000 0.299 163 F C 1.946 177.636 175.800 -0.183 0.000 1.101 163 F CA 0.931 58.596 58.000 -0.557 0.000 1.436 163 F CB -0.582 38.208 39.000 -0.350 0.000 1.074 163 F HN 0.083 nan 8.300 nan 0.000 0.553 164 L N -0.691 120.539 121.223 0.011 0.000 2.567 164 L HA 0.090 4.500 4.340 0.116 0.000 0.225 164 L C 1.230 178.112 176.870 0.020 0.000 1.119 164 L CA -0.171 54.700 54.840 0.052 0.000 0.871 164 L CB -0.443 41.645 42.059 0.049 0.000 1.036 164 L HN 0.024 nan 8.230 nan 0.000 0.459 165 S N -0.777 114.896 115.700 -0.046 0.000 2.568 165 S HA 0.017 4.556 4.470 0.116 0.000 0.282 165 S C 1.119 175.725 174.600 0.010 0.000 1.338 165 S CA -0.620 57.560 58.200 -0.033 0.000 1.045 165 S CB 1.023 64.172 63.200 -0.085 0.000 0.873 165 S HN 0.113 nan 8.310 nan 0.000 0.516 166 E N 1.982 122.189 120.200 0.012 0.000 2.110 166 E HA -0.170 4.250 4.350 0.116 0.000 0.193 166 E C 2.092 178.700 176.600 0.013 0.000 0.988 166 E CA 1.457 57.867 56.400 0.018 0.000 0.804 166 E CB -0.454 29.254 29.700 0.014 0.000 0.745 166 E HN 0.826 nan 8.360 nan 0.000 0.458 167 Q N -0.387 119.418 119.800 0.009 0.000 2.050 167 Q HA -0.186 4.223 4.340 0.116 0.000 0.202 167 Q C 2.113 178.116 176.000 0.005 0.000 0.980 167 Q CA 1.455 57.264 55.803 0.010 0.000 0.840 167 Q CB -0.331 28.421 28.738 0.024 0.000 0.898 167 Q HN 0.303 nan 8.270 nan 0.000 0.424 168 Y N 1.584 121.793 120.300 -0.151 0.000 2.200 168 Y HA -0.220 4.400 4.550 0.116 0.000 0.290 168 Y C 2.346 178.216 175.900 -0.050 0.000 1.137 168 Y CA 1.651 59.648 58.100 -0.171 0.000 1.163 168 Y CB 0.021 38.241 38.460 -0.401 0.000 0.988 168 Y HN -0.095 nan 8.280 nan 0.000 0.518 169 K N -0.158 120.253 120.400 0.018 0.000 2.057 169 K HA -0.178 4.211 4.320 0.116 0.000 0.207 169 K C 2.205 178.768 176.600 -0.062 0.000 1.049 169 K CA 1.213 57.496 56.287 -0.006 0.000 0.931 169 K CB -0.353 32.180 32.500 0.054 0.000 0.714 169 K HN 0.375 nan 8.250 nan 0.000 0.440 170 A N 1.105 123.895 122.820 -0.050 0.000 1.898 170 A HA -0.169 4.220 4.320 0.116 0.000 0.216 170 A C 1.817 179.355 177.584 -0.077 0.000 1.181 170 A CA 1.586 53.594 52.037 -0.048 0.000 0.620 170 A CB -0.413 18.571 19.000 -0.027 0.000 0.819 170 A HN 0.437 nan 8.150 nan 0.000 0.442 171 E N -0.608 119.525 120.200 -0.112 0.000 2.077 171 E HA -0.172 4.248 4.350 0.116 0.000 0.193 171 E C 1.841 178.354 176.600 -0.145 0.000 0.989 171 E CA 1.175 57.501 56.400 -0.123 0.000 0.800 171 E CB -0.229 29.390 29.700 -0.135 0.000 0.746 171 E HN 0.429 nan 8.360 nan 0.000 0.452 172 L N 0.554 121.637 121.223 -0.232 0.000 2.056 172 L HA -0.162 4.247 4.340 0.116 0.000 0.207 172 L C 2.455 179.289 176.870 -0.060 0.000 1.078 172 L CA 1.473 56.229 54.840 -0.140 0.000 0.749 172 L CB -0.694 41.242 42.059 -0.205 0.000 0.901 172 L HN 0.046 nan 8.230 nan 0.000 0.433 173 S N -0.452 115.200 115.700 -0.079 0.000 2.383 173 S HA -0.206 4.333 4.470 0.116 0.000 0.229 173 S C 1.901 176.448 174.600 -0.088 0.000 1.030 173 S CA 1.524 59.678 58.200 -0.077 0.000 1.002 173 S CB -0.315 62.852 63.200 -0.054 0.000 0.829 173 S HN 0.522 nan 8.310 nan 0.000 0.467 174 N N 0.996 119.651 118.700 -0.075 0.000 2.289 174 N HA 0.013 4.822 4.740 0.116 0.000 0.184 174 N C 1.453 176.910 175.510 -0.087 0.000 1.016 174 N CA 1.097 54.105 53.050 -0.071 0.000 0.872 174 N CB -0.418 38.036 38.487 -0.056 0.000 0.973 174 N HN 0.356 nan 8.380 nan 0.000 0.433 175 S N -1.017 114.630 115.700 -0.088 0.000 2.575 175 S HA 0.250 4.790 4.470 0.116 0.000 0.215 175 S C 1.396 175.824 174.600 -0.286 0.000 0.966 175 S CA 0.489 58.625 58.200 -0.107 0.000 0.911 175 S CB 0.653 63.866 63.200 0.021 0.000 0.780 175 S HN 0.582 nan 8.310 nan 0.000 0.514 176 G N 0.851 109.464 108.800 -0.312 0.000 2.184 176 G HA2 -0.197 3.832 3.960 0.116 0.000 0.206 176 G HA3 -0.197 3.832 3.960 0.116 0.000 0.206 176 G C -0.183 174.334 174.900 -0.638 0.000 0.995 176 G CA -0.665 44.156 45.100 -0.466 0.000 0.651 176 G HN 0.386 nan 8.290 nan 0.000 0.511 177 F N 2.291 122.056 119.950 -0.307 0.000 2.385 177 F HA 0.641 5.180 4.527 0.020 0.000 0.360 177 F C 0.771 176.388 175.800 -0.305 0.000 1.122 177 F CA -0.963 56.726 58.000 -0.518 0.000 1.090 177 F CB 1.193 39.647 39.000 -0.910 0.000 1.150 177 F HN -0.185 nan 8.300 nan 0.000 0.472 178 R N 4.890 125.349 120.500 -0.068 0.000 2.215 178 R HA 0.388 4.797 4.340 0.116 0.000 0.337 178 R C -0.371 176.003 176.300 0.125 0.000 1.010 178 R CA -0.487 55.547 56.100 -0.109 0.000 0.871 178 R CB 0.930 30.902 30.300 -0.546 0.000 1.134 178 R HN 0.683 nan 8.270 nan 0.000 0.477 179 I N 3.310 123.992 120.570 0.186 0.000 2.587 179 I HA -0.095 4.145 4.170 0.116 0.000 0.284 179 I C 0.822 177.010 176.117 0.118 0.000 1.134 179 I CA 0.608 62.027 61.300 0.198 0.000 1.410 179 I CB 0.531 38.646 38.000 0.192 0.000 1.392 179 I HN 0.403 nan 8.210 nan 0.000 0.545 180 D N 3.700 124.143 120.400 0.072 0.000 2.423 180 D HA 0.100 4.809 4.640 0.116 0.000 0.212 180 D C -0.083 176.244 176.300 0.045 0.000 1.060 180 D CA 0.595 54.649 54.000 0.089 0.000 0.872 180 D CB 0.629 41.506 40.800 0.127 0.000 1.012 180 D HN 0.585 nan 8.370 nan 0.000 0.503 181 D N -0.641 119.763 120.400 0.007 0.000 2.717 181 D HA 0.293 5.003 4.640 0.116 0.000 0.223 181 D C -1.738 174.563 176.300 0.002 0.000 1.240 181 D CA -0.496 53.509 54.000 0.008 0.000 0.801 181 D CB 2.278 43.074 40.800 -0.006 0.000 1.556 181 D HN -0.353 nan 8.370 nan 0.000 0.462 182 V N 3.108 123.044 119.914 0.037 0.000 2.482 182 V HA 0.521 4.710 4.120 0.116 0.000 0.295 182 V C -0.553 175.587 176.094 0.078 0.000 1.026 182 V CA -0.712 61.625 62.300 0.061 0.000 0.856 182 V CB 1.634 33.526 31.823 0.116 0.000 1.001 182 V HN 0.516 nan 8.190 nan 0.000 0.424 183 K N 3.232 123.673 120.400 0.068 0.000 2.427 183 K HA 0.547 4.937 4.320 0.116 0.000 0.252 183 K C -0.755 175.905 176.600 0.100 0.000 0.931 183 K CA -0.635 55.688 56.287 0.060 0.000 0.793 183 K CB 2.437 34.922 32.500 -0.025 0.000 1.211 183 K HN 0.785 nan 8.250 nan 0.000 0.426 184 E N 4.976 125.242 120.200 0.110 0.000 2.167 184 E HA 0.242 4.662 4.350 0.116 0.000 0.284 184 E C -1.003 175.565 176.600 -0.053 0.000 1.016 184 E CA -0.486 55.932 56.400 0.029 0.000 0.817 184 E CB 0.685 30.448 29.700 0.105 0.000 1.080 184 E HN 0.433 nan 8.360 nan 0.000 0.397 185 L N 3.410 124.584 121.223 -0.081 0.000 2.332 185 L HA 0.465 4.874 4.340 0.116 0.000 0.269 185 L C -0.072 176.879 176.870 0.135 0.000 1.016 185 L CA -1.034 53.783 54.840 -0.039 0.000 0.809 185 L CB 1.332 43.292 42.059 -0.165 0.000 1.280 185 L HN 0.645 nan 8.230 nan 0.000 0.447 186 D N -1.696 118.798 120.400 0.156 0.000 2.506 186 D HA 0.200 4.910 4.640 0.116 0.000 0.254 186 D C 0.289 176.707 176.300 0.197 0.000 1.089 186 D CA -0.738 53.396 54.000 0.223 0.000 1.050 186 D CB 0.472 41.351 40.800 0.132 0.000 1.221 186 D HN 0.342 nan 8.370 nan 0.000 0.589 187 N N -0.226 118.611 118.700 0.228 0.000 2.104 187 N HA -0.214 4.595 4.740 0.116 0.000 0.190 187 N C 1.357 176.871 175.510 0.005 0.000 1.024 187 N CA 1.033 54.155 53.050 0.121 0.000 0.853 187 N CB 0.008 38.588 38.487 0.155 0.000 1.008 187 N HN 0.616 nan 8.380 nan 0.000 0.424 188 E N 0.499 120.734 120.200 0.058 0.000 2.097 188 E HA -0.248 4.171 4.350 0.116 0.000 0.196 188 E C 1.882 178.485 176.600 0.004 0.000 1.000 188 E CA 1.083 57.507 56.400 0.040 0.000 0.804 188 E CB -0.154 29.582 29.700 0.060 0.000 0.740 188 E HN 0.397 nan 8.360 nan 0.000 0.454 189 Y N 0.537 120.802 120.300 -0.057 0.000 2.224 189 Y HA -0.194 4.424 4.550 0.112 0.000 0.289 189 Y C 1.949 177.822 175.900 -0.045 0.000 1.146 189 Y CA 1.420 59.489 58.100 -0.052 0.000 1.182 189 Y CB -0.081 38.364 38.460 -0.026 0.000 0.983 189 Y HN -0.089 nan 8.280 nan 0.000 0.524 190 V N 0.542 120.339 119.914 -0.194 0.000 2.970 190 V HA -0.210 3.979 4.120 0.116 0.000 0.260 190 V C 1.924 177.886 176.094 -0.220 0.000 1.100 190 V CA 1.595 63.764 62.300 -0.218 0.000 1.122 190 V CB -0.534 30.857 31.823 -0.719 0.000 0.721 190 V HN 0.311 nan 8.190 nan 0.000 0.483 191 K N 0.943 121.191 120.400 -0.255 0.000 2.442 191 K HA -0.201 4.189 4.320 0.116 0.000 0.198 191 K C 2.112 178.570 176.600 -0.236 0.000 1.044 191 K CA 1.205 57.344 56.287 -0.246 0.000 0.948 191 K CB -0.095 32.358 32.500 -0.078 0.000 0.762 191 K HN 0.745 nan 8.250 nan 0.000 0.472 192 Q N -0.119 119.475 119.800 -0.344 0.000 2.389 192 Q HA 0.005 4.414 4.340 0.116 0.000 0.204 192 Q C -0.078 175.627 176.000 -0.491 0.000 0.944 192 Q CA 0.312 55.849 55.803 -0.443 0.000 0.908 192 Q CB 0.031 28.389 28.738 -0.634 0.000 1.002 192 Q HN 0.040 nan 8.270 nan 0.000 0.493 193 F N 1.733 121.538 119.950 -0.242 0.000 2.389 193 F HA 0.256 4.852 4.527 0.115 0.000 0.337 193 F C 1.112 176.817 175.800 -0.158 0.000 1.112 193 F CA -0.452 57.455 58.000 -0.156 0.000 1.192 193 F CB 0.859 39.791 39.000 -0.114 0.000 1.185 193 F HN 0.003 nan 8.300 nan 0.000 0.552 194 N N -0.221 118.531 118.700 0.087 0.000 2.325 194 N HA -0.035 4.774 4.740 0.116 0.000 0.182 194 N C 0.137 175.662 175.510 0.025 0.000 1.088 194 N CA -0.089 52.976 53.050 0.025 0.000 0.879 194 N CB 0.233 38.737 38.487 0.029 0.000 0.983 194 N HN 0.562 nan 8.380 nan 0.000 0.471 195 S N 0.566 116.306 115.700 0.065 0.000 2.568 195 S HA 0.071 4.610 4.470 0.116 0.000 0.282 195 S C 1.420 176.020 174.600 -0.000 0.000 1.338 195 S CA -0.524 57.707 58.200 0.052 0.000 1.045 195 S CB 0.737 64.005 63.200 0.113 0.000 0.873 195 S HN 0.137 nan 8.310 nan 0.000 0.516 196 L N 1.633 122.865 121.223 0.015 0.000 2.083 196 L HA -0.092 4.317 4.340 0.116 0.000 0.209 196 L C 2.374 179.256 176.870 0.019 0.000 1.083 196 L CA 1.652 56.493 54.840 0.002 0.000 0.752 196 L CB -0.644 41.422 42.059 0.011 0.000 0.899 196 L HN 0.870 nan 8.230 nan 0.000 0.433 197 W N 1.586 122.782 121.300 -0.172 0.000 2.355 197 W HA -0.235 4.492 4.660 0.112 0.000 0.309 197 W C 2.427 178.763 176.519 -0.305 0.000 1.206 197 W CA 1.380 58.592 57.345 -0.221 0.000 1.284 197 W CB 0.029 29.371 29.460 -0.196 0.000 1.145 197 W HN 0.160 nan 8.180 nan 0.000 0.502 198 A N 1.139 123.742 122.820 -0.361 0.000 1.933 198 A HA -0.207 4.183 4.320 0.116 0.000 0.218 198 A C 1.975 179.167 177.584 -0.655 0.000 1.175 198 A CA 1.687 53.271 52.037 -0.754 0.000 0.628 198 A CB -0.738 17.921 19.000 -0.568 0.000 0.814 198 A HN 0.151 nan 8.150 nan 0.000 0.444 199 K N -0.149 119.958 120.400 -0.489 0.000 2.057 199 K HA -0.089 4.301 4.320 0.116 0.000 0.207 199 K C 2.127 178.362 176.600 -0.610 0.000 1.049 199 K CA 1.377 57.250 56.287 -0.690 0.000 0.931 199 K CB -0.373 31.864 32.500 -0.438 0.000 0.714 199 K HN 0.494 nan 8.250 nan 0.000 0.440 200 R N 0.588 120.878 120.500 -0.349 0.000 2.081 200 R HA -0.030 4.380 4.340 0.116 0.000 0.235 200 R C 2.508 178.623 176.300 -0.309 0.000 1.131 200 R CA 1.084 57.048 56.100 -0.227 0.000 0.960 200 R CB -0.362 29.842 30.300 -0.161 0.000 0.856 200 R HN 0.113 nan 8.270 nan 0.000 0.436 201 L N -0.249 120.662 121.223 -0.521 0.000 2.093 201 L HA -0.128 4.282 4.340 0.116 0.000 0.208 201 L C 2.601 179.364 176.870 -0.179 0.000 1.085 201 L CA 1.167 55.756 54.840 -0.418 0.000 0.755 201 L CB -0.487 41.212 42.059 -0.600 0.000 0.904 201 L HN 0.260 nan 8.230 nan 0.000 0.435 202 A N -0.378 122.228 122.820 -0.357 0.000 1.929 202 A HA -0.120 4.270 4.320 0.116 0.000 0.216 202 A C 1.854 179.409 177.584 -0.048 0.000 1.176 202 A CA 1.172 53.042 52.037 -0.278 0.000 0.628 202 A CB -0.470 18.213 19.000 -0.528 0.000 0.816 202 A HN 0.315 nan 8.150 nan 0.000 0.444 203 F N 0.225 120.120 119.950 -0.092 0.000 2.743 203 F HA 0.218 4.817 4.527 0.119 0.000 0.297 203 F C 1.914 177.682 175.800 -0.053 0.000 1.131 203 F CA -0.400 57.561 58.000 -0.065 0.000 1.426 203 F CB -1.133 37.825 39.000 -0.069 0.000 1.116 203 F HN 0.207 nan 8.300 nan 0.000 0.583 204 G N 0.190 109.052 108.800 0.104 0.000 2.735 204 G HA2 0.176 4.205 3.960 0.116 0.000 0.192 204 G HA3 0.176 4.205 3.960 0.116 0.000 0.192 204 G C 0.302 175.222 174.900 0.033 0.000 1.547 204 G CA -0.671 44.454 45.100 0.042 0.000 1.080 204 G HN -0.001 nan 8.290 nan 0.000 0.569 205 R N 0.037 120.539 120.500 0.003 0.000 2.784 205 R HA 0.151 4.560 4.340 0.116 0.000 0.266 205 R C 0.432 176.736 176.300 0.007 0.000 1.044 205 R CA -0.282 55.819 56.100 0.001 0.000 1.151 205 R CB 0.412 30.703 30.300 -0.016 0.000 1.037 205 R HN 0.466 nan 8.270 nan 0.000 0.478 206 K N 2.229 122.636 120.400 0.012 0.000 2.451 206 K HA -0.004 4.386 4.320 0.116 0.000 0.280 206 K C -0.544 176.041 176.600 -0.026 0.000 1.020 206 K CA 0.609 56.909 56.287 0.022 0.000 1.008 206 K CB 0.515 33.028 32.500 0.022 0.000 0.917 206 K HN 0.438 nan 8.250 nan 0.000 0.478 207 R N 2.185 122.655 120.500 -0.050 0.000 2.771 207 R HA 0.264 4.674 4.340 0.116 0.000 0.274 207 R C -1.090 174.990 176.300 -0.367 0.000 0.987 207 R CA -0.909 55.040 56.100 -0.252 0.000 0.908 207 R CB 2.275 32.301 30.300 -0.456 0.000 1.213 207 R HN 0.491 nan 8.270 nan 0.000 0.468 208 S N 1.702 117.149 115.700 -0.423 0.000 2.499 208 S HA 0.518 5.058 4.470 0.116 0.000 0.279 208 S C -0.980 173.133 174.600 -0.810 0.000 1.219 208 S CA -0.371 57.546 58.200 -0.471 0.000 1.062 208 S CB 0.339 63.346 63.200 -0.321 0.000 0.978 208 S HN 0.256 nan 8.310 nan 0.000 0.489 209 F N 2.091 121.744 119.950 -0.495 0.000 2.508 209 F HA 0.642 5.236 4.527 0.113 0.000 0.325 209 F C -0.558 174.854 175.800 -0.648 0.000 1.090 209 F CA -0.931 56.870 58.000 -0.332 0.000 0.945 209 F CB 1.250 40.241 39.000 -0.014 0.000 1.156 209 F HN 0.392 nan 8.300 nan 0.000 0.463 210 F N 1.374 121.450 119.950 0.210 0.000 2.529 210 F HA 0.538 5.133 4.527 0.113 0.000 0.320 210 F C -0.201 175.541 175.800 -0.096 0.000 1.118 210 F CA -0.928 57.100 58.000 0.047 0.000 0.915 210 F CB 2.020 41.048 39.000 0.048 0.000 1.161 210 F HN 0.296 nan 8.300 nan 0.000 0.445 211 R N 2.833 123.361 120.500 0.046 0.000 2.310 211 R HA 0.736 5.146 4.340 0.116 0.000 0.324 211 R C -1.960 174.284 176.300 -0.093 0.000 0.955 211 R CA -0.460 55.610 56.100 -0.050 0.000 0.830 211 R CB 1.353 31.612 30.300 -0.069 0.000 1.154 211 R HN 0.580 nan 8.270 nan 0.000 0.458 212 V N 4.617 124.447 119.914 -0.140 0.000 2.347 212 V HA 0.378 4.567 4.120 0.116 0.000 0.280 212 V C -0.301 175.598 176.094 -0.326 0.000 1.021 212 V CA -0.311 61.916 62.300 -0.122 0.000 0.847 212 V CB 1.307 33.138 31.823 0.013 0.000 0.990 212 V HN 0.976 nan 8.190 nan 0.000 0.444 213 S N 3.295 118.723 115.700 -0.454 0.000 2.632 213 S HA 1.040 5.580 4.470 0.116 0.000 0.289 213 S C -0.175 173.845 174.600 -0.966 0.000 1.115 213 S CA -0.082 57.555 58.200 -0.939 0.000 0.889 213 S CB 2.572 65.531 63.200 -0.402 0.000 1.116 213 S HN 1.344 nan 8.310 nan 0.000 0.486 214 G N 0.446 108.454 108.800 -1.320 0.000 2.399 214 G HA2 0.418 4.448 3.960 0.116 0.000 0.256 214 G HA3 0.418 4.448 3.960 0.116 0.000 0.256 214 G C -1.600 173.275 174.900 -0.042 0.000 1.236 214 G CA -0.401 44.459 45.100 -0.400 0.000 0.914 214 G HN 1.364 nan 8.290 nan 0.000 0.482 215 H N -0.963 118.261 119.070 0.258 0.000 2.731 215 H HA 0.835 5.461 4.556 0.116 0.000 0.368 215 H C -0.489 175.040 175.328 0.334 0.000 1.168 215 H CA -0.814 55.411 56.048 0.294 0.000 1.181 215 H CB 1.262 31.128 29.762 0.174 0.000 1.743 215 H HN 0.478 nan 8.280 nan 0.000 0.547 216 V N 0.000 120.054 119.914 0.233 0.000 2.409 216 V HA 0.000 4.190 4.120 0.116 0.000 0.244 216 V CA 0.000 62.280 62.300 -0.033 0.000 1.235 216 V CB 0.000 31.779 31.823 -0.074 0.000 1.184 216 V HN 0.000 nan 8.190 nan 0.000 0.556