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 1o0w_1_B DATA FIRST_RESID -1 DATA SEQUENCE HHMNESERKI VEEFQKETGI NFKNEELLFR ALCHSSYANE QNQAGRKDVE DATA SEQUENCE SNEKLEFLGD AVLELFVCEI LYKKYPEAEV GDLARVKSAA ASEEVLAMVS DATA SEQUENCE RKMNLGKFLF LGKGEEKTGG RDRDSILADA FEALLAAIYL DQGYEKIKEL DATA SEQUENCE FEQEFEFYIE KIMKGEMLFD YKTALQEIVQ SEHKVPPEYI LVRTEKNDGD DATA SEQUENCE RIFVVEVRVN GKTIATGKGR TKKEAEKEAA RIAYEKLLK 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.280 175.328 -0.080 0.000 0.993 -1 H CA 0.000 56.011 56.048 -0.061 0.000 1.023 -1 H CB 0.000 29.699 29.762 -0.105 0.000 1.292 0 H N 7.035 125.890 119.070 -0.358 0.000 2.562 0 H HA 0.228 4.786 4.556 0.003 0.000 0.314 0 H C -0.587 174.322 175.328 -0.698 0.000 1.079 0 H CA -0.397 55.392 56.048 -0.431 0.000 1.349 0 H CB 0.879 30.530 29.762 -0.184 0.000 1.432 0 H HN 0.610 nan 8.280 nan 0.000 0.479 1 M N 5.144 124.139 119.600 -1.008 0.000 2.188 1 M HA 0.002 4.484 4.480 0.003 0.000 0.354 1 M C 0.478 176.516 176.300 -0.436 0.000 1.342 1 M CA -0.444 54.400 55.300 -0.760 0.000 1.117 1 M CB 0.384 32.603 32.600 -0.635 0.000 1.670 1 M HN 0.692 nan 8.290 nan 0.000 0.466 2 N N 2.315 120.959 118.700 -0.093 0.000 2.327 2 N HA 0.080 4.821 4.740 0.003 0.000 0.257 2 N C 0.278 175.809 175.510 0.035 0.000 1.281 2 N CA -0.296 52.797 53.050 0.072 0.000 0.942 2 N CB 0.364 38.929 38.487 0.131 0.000 1.199 2 N HN 0.583 nan 8.380 nan 0.000 0.532 3 E N -0.800 119.445 120.200 0.076 0.000 2.070 3 E HA -0.244 4.107 4.350 0.003 0.000 0.197 3 E C 1.651 178.312 176.600 0.102 0.000 1.004 3 E CA 2.098 58.541 56.400 0.071 0.000 0.805 3 E CB -0.228 29.515 29.700 0.073 0.000 0.744 3 E HN 0.784 nan 8.360 nan 0.000 0.451 4 S N 0.675 116.460 115.700 0.142 0.000 2.406 4 S HA -0.134 4.337 4.470 0.003 0.000 0.228 4 S C 1.776 176.550 174.600 0.290 0.000 1.020 4 S CA 0.882 59.199 58.200 0.194 0.000 0.965 4 S CB -0.133 63.195 63.200 0.214 0.000 0.798 4 S HN 0.224 nan 8.310 nan 0.000 0.488 5 E N 0.990 121.356 120.200 0.278 0.000 2.107 5 E HA -0.015 4.337 4.350 0.003 0.000 0.191 5 E C 2.268 179.035 176.600 0.278 0.000 0.982 5 E CA 0.704 57.322 56.400 0.363 0.000 0.809 5 E CB -0.111 29.606 29.700 0.028 0.000 0.756 5 E HN 0.393 nan 8.360 nan 0.000 0.459 6 R N 1.646 122.208 120.500 0.103 0.000 2.073 6 R HA -0.102 4.239 4.340 0.003 0.000 0.234 6 R C 1.899 178.268 176.300 0.115 0.000 1.134 6 R CA 1.523 57.654 56.100 0.051 0.000 0.952 6 R CB 0.050 30.340 30.300 -0.017 0.000 0.850 6 R HN -0.039 nan 8.270 nan 0.000 0.433 7 K N -0.208 120.273 120.400 0.135 0.000 2.097 7 K HA -0.083 4.239 4.320 0.003 0.000 0.206 7 K C 1.908 178.618 176.600 0.183 0.000 1.049 7 K CA 1.208 57.577 56.287 0.136 0.000 0.933 7 K CB -0.110 32.461 32.500 0.118 0.000 0.717 7 K HN 0.159 nan 8.250 nan 0.000 0.442 8 I N 0.822 121.537 120.570 0.242 0.000 2.179 8 I HA -0.218 3.954 4.170 0.003 0.000 0.242 8 I C 2.325 178.620 176.117 0.297 0.000 1.088 8 I CA 1.257 62.722 61.300 0.275 0.000 1.357 8 I CB -0.912 37.200 38.000 0.187 0.000 1.051 8 I HN -0.067 nan 8.210 nan 0.000 0.409 9 V N 1.044 121.123 119.914 0.275 0.000 2.343 9 V HA -0.251 3.871 4.120 0.003 0.000 0.247 9 V C 2.462 178.641 176.094 0.141 0.000 1.051 9 V CA 1.677 64.082 62.300 0.173 0.000 1.036 9 V CB -0.639 31.273 31.823 0.147 0.000 0.654 9 V HN 0.436 nan 8.190 nan 0.000 0.451 10 E N -0.116 120.163 120.200 0.133 0.000 2.051 10 E HA -0.238 4.114 4.350 0.003 0.000 0.192 10 E C 2.224 178.894 176.600 0.117 0.000 0.991 10 E CA 1.476 57.941 56.400 0.108 0.000 0.799 10 E CB -0.177 29.575 29.700 0.087 0.000 0.748 10 E HN 0.698 nan 8.360 nan 0.000 0.449 11 E N 0.424 120.720 120.200 0.159 0.000 2.077 11 E HA -0.201 4.151 4.350 0.003 0.000 0.193 11 E C 1.936 178.579 176.600 0.071 0.000 0.989 11 E CA 0.953 57.468 56.400 0.192 0.000 0.800 11 E CB -0.267 29.639 29.700 0.343 0.000 0.746 11 E HN 0.187 nan 8.360 nan 0.000 0.452 12 F N 2.264 122.031 119.950 -0.305 0.000 2.095 12 F HA -0.263 4.265 4.527 0.003 0.000 0.298 12 F C 2.215 177.776 175.800 -0.399 0.000 1.104 12 F CA 1.846 59.272 58.000 -0.956 0.000 1.232 12 F CB -0.181 38.266 39.000 -0.922 0.000 0.987 12 F HN -0.071 nan 8.300 nan 0.000 0.475 13 Q N 0.194 120.072 119.800 0.131 0.000 2.084 13 Q HA -0.199 4.143 4.340 0.003 0.000 0.202 13 Q C 2.212 178.196 176.000 -0.026 0.000 0.978 13 Q CA 1.933 57.814 55.803 0.130 0.000 0.844 13 Q CB -0.204 28.656 28.738 0.204 0.000 0.898 13 Q HN 0.465 nan 8.270 nan 0.000 0.426 14 K N 0.541 120.932 120.400 -0.015 0.000 2.025 14 K HA -0.165 4.157 4.320 0.003 0.000 0.207 14 K C 2.019 178.585 176.600 -0.057 0.000 1.049 14 K CA 1.268 57.546 56.287 -0.016 0.000 0.933 14 K CB -0.013 32.500 32.500 0.021 0.000 0.714 14 K HN 0.075 nan 8.250 nan 0.000 0.438 15 E N 0.064 120.213 120.200 -0.085 0.000 2.051 15 E HA -0.147 4.205 4.350 0.003 0.000 0.192 15 E C 2.046 178.550 176.600 -0.161 0.000 0.991 15 E CA 2.061 58.416 56.400 -0.075 0.000 0.799 15 E CB -0.085 29.641 29.700 0.044 0.000 0.748 15 E HN 0.451 nan 8.360 nan 0.000 0.449 16 T N -4.062 110.283 114.554 -0.349 0.000 3.067 16 T HA 0.187 4.539 4.350 0.003 0.000 0.257 16 T C 1.674 176.253 174.700 -0.201 0.000 1.105 16 T CA 0.643 62.541 62.100 -0.337 0.000 1.104 16 T CB 0.308 68.786 68.868 -0.650 0.000 0.925 16 T HN 0.301 nan 8.240 nan 0.000 0.498 17 G N 1.635 110.343 108.800 -0.153 0.000 2.179 17 G HA2 -0.222 3.740 3.960 0.003 0.000 0.260 17 G HA3 -0.222 3.740 3.960 0.003 0.000 0.260 17 G C 0.106 174.975 174.900 -0.051 0.000 0.977 17 G CA 0.139 45.190 45.100 -0.082 0.000 0.641 17 G HN 0.672 nan 8.290 nan 0.000 0.533 18 I N 1.898 122.452 120.570 -0.028 0.000 2.278 18 I HA 0.218 4.390 4.170 0.003 0.000 0.296 18 I C 0.165 176.398 176.117 0.194 0.000 1.121 18 I CA -0.424 60.917 61.300 0.067 0.000 1.267 18 I CB 0.214 38.340 38.000 0.211 0.000 1.447 18 I HN 0.090 nan 8.210 nan 0.000 0.509 19 N N 5.709 124.456 118.700 0.080 0.000 2.455 19 N HA 0.429 5.170 4.740 0.003 0.000 0.280 19 N C -0.873 174.684 175.510 0.079 0.000 1.055 19 N CA -0.296 52.834 53.050 0.133 0.000 0.961 19 N CB 0.999 39.521 38.487 0.058 0.000 1.121 19 N HN 0.299 nan 8.380 nan 0.000 0.476 20 F N 1.236 121.210 119.950 0.040 0.000 2.399 20 F HA 0.315 4.844 4.527 0.003 0.000 0.334 20 F C 1.575 177.379 175.800 0.008 0.000 1.097 20 F CA -0.521 57.492 58.000 0.020 0.000 1.076 20 F CB 1.565 40.574 39.000 0.013 0.000 1.162 20 F HN 0.423 nan 8.300 nan 0.000 0.495 21 K N 0.596 121.064 120.400 0.114 0.000 2.076 21 K HA -0.061 4.260 4.320 0.003 0.000 0.204 21 K C 0.396 177.065 176.600 0.115 0.000 1.051 21 K CA 0.762 57.094 56.287 0.074 0.000 0.949 21 K CB -0.021 32.491 32.500 0.019 0.000 0.726 21 K HN 0.273 nan 8.250 nan 0.000 0.443 22 N N 1.814 120.622 118.700 0.180 0.000 2.699 22 N HA 0.029 4.770 4.740 0.003 0.000 0.232 22 N C -0.190 175.422 175.510 0.170 0.000 1.027 22 N CA 0.009 53.149 53.050 0.149 0.000 0.920 22 N CB 0.790 39.353 38.487 0.127 0.000 1.148 22 N HN 0.078 nan 8.380 nan 0.000 0.509 23 E N 0.949 121.198 120.200 0.082 0.000 2.333 23 E HA -0.221 4.131 4.350 0.003 0.000 0.198 23 E C 0.695 177.259 176.600 -0.060 0.000 1.007 23 E CA 0.689 57.077 56.400 -0.021 0.000 0.845 23 E CB 0.327 30.015 29.700 -0.020 0.000 0.766 23 E HN 0.604 nan 8.360 nan 0.000 0.507 24 E N 1.381 121.579 120.200 -0.003 0.000 2.153 24 E HA -0.150 4.201 4.350 0.003 0.000 0.194 24 E C 1.804 178.447 176.600 0.070 0.000 0.988 24 E CA 0.862 57.296 56.400 0.057 0.000 0.811 24 E CB -0.188 29.545 29.700 0.054 0.000 0.746 24 E HN 0.266 nan 8.360 nan 0.000 0.466 25 L N -0.208 121.020 121.223 0.008 0.000 2.056 25 L HA -0.130 4.212 4.340 0.003 0.000 0.207 25 L C 2.397 179.127 176.870 -0.234 0.000 1.078 25 L CA 0.910 55.743 54.840 -0.012 0.000 0.749 25 L CB -0.521 41.625 42.059 0.145 0.000 0.901 25 L HN 0.274 nan 8.230 nan 0.000 0.433 26 L N -0.535 120.312 121.223 -0.627 0.000 2.046 26 L HA -0.231 4.111 4.340 0.003 0.000 0.208 26 L C 2.335 178.965 176.870 -0.401 0.000 1.077 26 L CA 1.706 55.990 54.840 -0.926 0.000 0.747 26 L CB -0.779 40.479 42.059 -1.335 0.000 0.896 26 L HN 0.128 nan 8.230 nan 0.000 0.432 27 F N 0.568 120.353 119.950 -0.275 0.000 2.069 27 F HA -0.237 4.292 4.527 0.003 0.000 0.298 27 F C 2.755 178.520 175.800 -0.057 0.000 1.113 27 F CA 2.103 60.047 58.000 -0.093 0.000 1.214 27 F CB -0.378 38.582 39.000 -0.066 0.000 0.978 27 F HN 0.083 nan 8.300 nan 0.000 0.474 28 R N 0.452 120.906 120.500 -0.077 0.000 2.091 28 R HA -0.137 4.205 4.340 0.003 0.000 0.238 28 R C 2.362 178.552 176.300 -0.184 0.000 1.136 28 R CA 1.491 57.510 56.100 -0.136 0.000 0.959 28 R CB -0.822 29.495 30.300 0.029 0.000 0.856 28 R HN 0.395 nan 8.270 nan 0.000 0.437 29 A N 0.233 122.954 122.820 -0.164 0.000 1.933 29 A HA -0.111 4.211 4.320 0.003 0.000 0.218 29 A C 2.020 179.531 177.584 -0.121 0.000 1.175 29 A CA 1.280 53.239 52.037 -0.130 0.000 0.628 29 A CB -0.452 18.456 19.000 -0.153 0.000 0.814 29 A HN 0.357 nan 8.150 nan 0.000 0.444 30 L N -0.765 120.355 121.223 -0.171 0.000 2.554 30 L HA -0.004 4.338 4.340 0.003 0.000 0.226 30 L C 0.165 177.022 176.870 -0.021 0.000 1.137 30 L CA -0.397 54.393 54.840 -0.084 0.000 0.863 30 L CB -0.268 41.755 42.059 -0.060 0.000 0.985 30 L HN 0.273 nan 8.230 nan 0.000 0.451 31 C N 0.674 119.876 119.300 -0.164 0.000 2.322 31 C HA 0.170 4.632 4.460 0.003 0.000 0.343 31 C C 0.809 175.819 174.990 0.034 0.000 1.190 31 C CA -0.887 58.060 59.018 -0.118 0.000 1.704 31 C CB -1.159 26.385 27.740 -0.327 0.000 2.293 31 C HN 0.291 nan 8.230 nan 0.000 0.523 32 H N 2.403 121.495 119.070 0.036 0.000 2.690 32 H HA 0.049 4.606 4.556 0.003 0.000 0.365 32 H C 1.419 176.797 175.328 0.084 0.000 1.142 32 H CA 0.965 57.045 56.048 0.053 0.000 1.417 32 H CB 1.336 31.135 29.762 0.062 0.000 1.446 32 H HN 0.784 nan 8.280 nan 0.000 0.599 33 S N 2.161 117.551 115.700 -0.517 0.000 2.387 33 S HA -0.264 4.207 4.470 0.003 0.000 0.230 33 S C 2.269 176.805 174.600 -0.107 0.000 1.035 33 S CA 1.529 59.554 58.200 -0.292 0.000 1.014 33 S CB -0.628 62.361 63.200 -0.352 0.000 0.836 33 S HN 0.711 nan 8.310 nan 0.000 0.466 34 S N 0.585 116.285 115.700 -0.001 0.000 2.382 34 S HA -0.182 4.290 4.470 0.003 0.000 0.228 34 S C 1.747 176.460 174.600 0.187 0.000 1.027 34 S CA 1.028 59.336 58.200 0.179 0.000 0.991 34 S CB -1.035 62.378 63.200 0.355 0.000 0.823 34 S HN 0.641 nan 8.310 nan 0.000 0.469 35 Y N 2.509 122.879 120.300 0.118 0.000 2.184 35 Y HA 0.189 4.741 4.550 0.003 0.000 0.290 35 Y C 2.715 178.638 175.900 0.038 0.000 1.129 35 Y CA 0.820 58.980 58.100 0.100 0.000 1.144 35 Y CB -0.998 37.553 38.460 0.152 0.000 0.995 35 Y HN 0.315 nan 8.280 nan 0.000 0.513 36 A N 0.766 123.643 122.820 0.096 0.000 1.883 36 A HA -0.261 4.060 4.320 0.003 0.000 0.217 36 A C 2.035 179.564 177.584 -0.091 0.000 1.186 36 A CA 2.142 54.161 52.037 -0.029 0.000 0.624 36 A CB -0.872 18.123 19.000 -0.008 0.000 0.822 36 A HN 0.602 nan 8.150 nan 0.000 0.444 37 N N -0.350 118.315 118.700 -0.058 0.000 2.120 37 N HA -0.160 4.582 4.740 0.003 0.000 0.188 37 N C 1.738 177.203 175.510 -0.076 0.000 1.024 37 N CA 1.508 54.523 53.050 -0.057 0.000 0.852 37 N CB -0.480 37.988 38.487 -0.032 0.000 1.003 37 N HN 0.804 nan 8.380 nan 0.000 0.424 38 E N 0.685 120.831 120.200 -0.091 0.000 2.031 38 E HA -0.202 4.150 4.350 0.003 0.000 0.193 38 E C 1.475 177.975 176.600 -0.168 0.000 0.994 38 E CA 1.045 57.380 56.400 -0.109 0.000 0.800 38 E CB 0.150 29.788 29.700 -0.105 0.000 0.752 38 E HN 0.193 nan 8.360 nan 0.000 0.447 39 Q N 0.556 120.185 119.800 -0.285 0.000 2.079 39 Q HA -0.125 4.217 4.340 0.003 0.000 0.200 39 Q C 1.823 177.734 176.000 -0.149 0.000 0.974 39 Q CA 1.583 57.226 55.803 -0.266 0.000 0.840 39 Q CB -0.570 27.933 28.738 -0.392 0.000 0.898 39 Q HN 0.460 nan 8.270 nan 0.000 0.430 40 N N 0.635 119.261 118.700 -0.124 0.000 2.084 40 N HA -0.189 4.553 4.740 0.003 0.000 0.190 40 N C 1.785 177.257 175.510 -0.063 0.000 1.030 40 N CA 0.941 53.942 53.050 -0.081 0.000 0.849 40 N CB -0.105 38.341 38.487 -0.067 0.000 1.012 40 N HN 0.292 nan 8.380 nan 0.000 0.423 41 Q N -0.005 119.757 119.800 -0.062 0.000 2.291 41 Q HA -0.002 4.340 4.340 0.003 0.000 0.206 41 Q C 1.178 177.152 176.000 -0.044 0.000 0.976 41 Q CA 1.009 56.785 55.803 -0.046 0.000 0.875 41 Q CB 0.111 28.825 28.738 -0.041 0.000 0.927 41 Q HN 0.395 nan 8.270 nan 0.000 0.450 42 A N -0.802 121.984 122.820 -0.056 0.000 2.379 42 A HA 0.451 4.773 4.320 0.003 0.000 0.236 42 A C 1.260 178.819 177.584 -0.042 0.000 1.272 42 A CA 0.504 52.514 52.037 -0.046 0.000 0.886 42 A CB -0.031 18.937 19.000 -0.054 0.000 0.962 42 A HN 0.382 nan 8.150 nan 0.000 0.504 43 G N -0.259 108.516 108.800 -0.042 0.000 2.195 43 G HA2 -0.240 3.722 3.960 0.003 0.000 0.246 43 G HA3 -0.240 3.722 3.960 0.003 0.000 0.246 43 G C 0.349 175.228 174.900 -0.035 0.000 0.984 43 G CA 0.045 45.124 45.100 -0.035 0.000 0.633 43 G HN 0.538 nan 8.290 nan 0.000 0.525 44 R N 0.594 121.066 120.500 -0.047 0.000 2.565 44 R HA 0.331 4.673 4.340 0.003 0.000 0.286 44 R C 0.910 177.177 176.300 -0.056 0.000 1.256 44 R CA -0.637 55.439 56.100 -0.040 0.000 1.238 44 R CB 0.516 30.790 30.300 -0.043 0.000 1.153 44 R HN -0.038 nan 8.270 nan 0.000 0.553 45 K N 0.805 121.182 120.400 -0.038 0.000 2.365 45 K HA -0.061 4.260 4.320 0.003 0.000 0.199 45 K C 0.525 177.101 176.600 -0.040 0.000 1.045 45 K CA 0.951 57.215 56.287 -0.039 0.000 0.962 45 K CB 0.289 32.773 32.500 -0.026 0.000 0.759 45 K HN 0.406 nan 8.250 nan 0.000 0.469 46 D N 0.573 120.953 120.400 -0.033 0.000 2.340 46 D HA -0.008 4.633 4.640 0.003 0.000 0.220 46 D C -0.160 176.058 176.300 -0.137 0.000 1.039 46 D CA 0.100 54.084 54.000 -0.027 0.000 0.866 46 D CB 0.417 41.248 40.800 0.051 0.000 0.913 46 D HN -0.170 nan 8.370 nan 0.000 0.523 47 V N 1.708 121.493 119.914 -0.214 0.000 2.427 47 V HA 0.077 4.199 4.120 0.003 0.000 0.268 47 V C 0.508 176.549 176.094 -0.088 0.000 1.046 47 V CA -0.055 62.077 62.300 -0.280 0.000 0.970 47 V CB 1.231 32.933 31.823 -0.202 0.000 1.001 47 V HN -0.007 nan 8.190 nan 0.000 0.476 48 E N 3.206 123.393 120.200 -0.022 0.000 2.227 48 E HA 0.520 4.872 4.350 0.003 0.000 0.268 48 E C 0.008 176.598 176.600 -0.018 0.000 0.907 48 E CA -0.513 55.880 56.400 -0.011 0.000 0.786 48 E CB 1.951 31.653 29.700 0.004 0.000 1.191 48 E HN 0.763 nan 8.360 nan 0.000 0.411 49 S N 2.014 117.694 115.700 -0.033 0.000 2.634 49 S HA 0.038 4.509 4.470 0.003 0.000 0.261 49 S C 0.778 175.351 174.600 -0.045 0.000 1.271 49 S CA -0.177 57.993 58.200 -0.050 0.000 0.985 49 S CB 0.564 63.720 63.200 -0.073 0.000 0.968 49 S HN 0.684 nan 8.310 nan 0.000 0.568 50 N N -0.292 118.381 118.700 -0.045 0.000 2.383 50 N HA 0.027 4.768 4.740 0.003 0.000 0.192 50 N C 0.785 176.299 175.510 0.006 0.000 1.141 50 N CA 0.250 53.287 53.050 -0.022 0.000 0.851 50 N CB -0.542 37.935 38.487 -0.016 0.000 0.976 50 N HN 0.794 nan 8.380 nan 0.000 0.465 51 E N 0.915 121.111 120.200 -0.005 0.000 2.085 51 E HA -0.144 4.207 4.350 0.003 0.000 0.194 51 E C 1.335 177.968 176.600 0.054 0.000 0.994 51 E CA 1.183 57.592 56.400 0.015 0.000 0.801 51 E CB -0.006 29.684 29.700 -0.017 0.000 0.743 51 E HN 0.462 nan 8.360 nan 0.000 0.453 52 K N 0.459 120.883 120.400 0.039 0.000 2.103 52 K HA -0.053 4.268 4.320 0.003 0.000 0.204 52 K C 2.147 178.845 176.600 0.163 0.000 1.052 52 K CA 0.694 57.027 56.287 0.076 0.000 0.945 52 K CB -0.007 32.508 32.500 0.025 0.000 0.722 52 K HN 0.071 nan 8.250 nan 0.000 0.443 53 L N 1.015 122.300 121.223 0.102 0.000 2.093 53 L HA -0.161 4.181 4.340 0.003 0.000 0.208 53 L C 2.622 179.543 176.870 0.085 0.000 1.085 53 L CA 1.108 56.005 54.840 0.094 0.000 0.755 53 L CB -0.259 41.830 42.059 0.051 0.000 0.904 53 L HN 0.294 nan 8.230 nan 0.000 0.435 54 E N 0.207 120.458 120.200 0.084 0.000 2.106 54 E HA -0.268 4.084 4.350 0.003 0.000 0.192 54 E C 2.158 178.815 176.600 0.095 0.000 0.984 54 E CA 1.232 57.675 56.400 0.071 0.000 0.806 54 E CB -0.056 29.688 29.700 0.074 0.000 0.750 54 E HN 0.454 nan 8.360 nan 0.000 0.458 55 F N 1.180 121.128 119.950 -0.003 0.000 2.134 55 F HA -0.222 4.306 4.527 0.003 0.000 0.299 55 F C 2.086 177.878 175.800 -0.013 0.000 1.097 55 F CA 1.284 59.281 58.000 -0.004 0.000 1.264 55 F CB -0.267 38.731 39.000 -0.002 0.000 1.001 55 F HN 0.109 nan 8.300 nan 0.000 0.479 56 L N 0.994 122.216 121.223 -0.001 0.000 2.072 56 L HA 0.171 4.512 4.340 0.003 0.000 0.205 56 L C 2.447 179.200 176.870 -0.195 0.000 1.079 56 L CA 2.110 56.848 54.840 -0.169 0.000 0.752 56 L CB -1.589 40.504 42.059 0.056 0.000 0.906 56 L HN 0.210 nan 8.230 nan 0.000 0.436 57 G N -0.936 107.805 108.800 -0.099 0.000 2.442 57 G HA2 -0.384 3.578 3.960 0.003 0.000 0.219 57 G HA3 -0.384 3.578 3.960 0.003 0.000 0.219 57 G C 1.308 176.126 174.900 -0.136 0.000 1.141 57 G CA 1.007 46.036 45.100 -0.118 0.000 0.763 57 G HN 0.524 nan 8.290 nan 0.000 0.554 58 D N 0.544 120.868 120.400 -0.126 0.000 2.144 58 D HA 0.033 4.674 4.640 0.003 0.000 0.199 58 D C 2.649 178.864 176.300 -0.142 0.000 0.984 58 D CA 1.428 55.366 54.000 -0.104 0.000 0.834 58 D CB -0.269 40.478 40.800 -0.089 0.000 0.955 58 D HN 0.248 nan 8.370 nan 0.000 0.465 59 A N -0.342 122.340 122.820 -0.230 0.000 1.968 59 A HA -0.036 4.285 4.320 0.003 0.000 0.217 59 A C 2.434 179.900 177.584 -0.195 0.000 1.169 59 A CA 1.136 53.039 52.037 -0.224 0.000 0.638 59 A CB -0.611 18.206 19.000 -0.305 0.000 0.812 59 A HN 0.211 nan 8.150 nan 0.000 0.446 60 V N -0.173 119.596 119.914 -0.242 0.000 2.295 60 V HA -0.235 3.887 4.120 0.003 0.000 0.246 60 V C 2.493 178.545 176.094 -0.069 0.000 1.049 60 V CA 1.981 64.136 62.300 -0.242 0.000 1.024 60 V CB -0.765 30.859 31.823 -0.332 0.000 0.648 60 V HN 0.610 nan 8.190 nan 0.000 0.447 61 L N 0.350 121.523 121.223 -0.084 0.000 2.012 61 L HA -0.162 4.180 4.340 0.003 0.000 0.210 61 L C 2.533 179.447 176.870 0.074 0.000 1.073 61 L CA 1.971 56.803 54.840 -0.014 0.000 0.748 61 L CB -0.806 41.245 42.059 -0.013 0.000 0.891 61 L HN 0.303 nan 8.230 nan 0.000 0.431 62 E N -0.386 119.827 120.200 0.021 0.000 2.077 62 E HA -0.235 4.117 4.350 0.003 0.000 0.193 62 E C 2.186 178.816 176.600 0.049 0.000 0.989 62 E CA 1.489 57.907 56.400 0.029 0.000 0.800 62 E CB -0.680 29.012 29.700 -0.014 0.000 0.746 62 E HN 0.461 nan 8.360 nan 0.000 0.452 63 L N 0.311 121.560 121.223 0.044 0.000 2.109 63 L HA -0.045 4.296 4.340 0.003 0.000 0.207 63 L C 2.216 179.204 176.870 0.197 0.000 1.086 63 L CA 1.293 56.169 54.840 0.059 0.000 0.760 63 L CB -0.716 41.324 42.059 -0.032 0.000 0.910 63 L HN 0.055 nan 8.230 nan 0.000 0.437 64 F N -0.870 119.142 119.950 0.104 0.000 2.102 64 F HA -0.217 4.312 4.527 0.003 0.000 0.298 64 F C 2.080 177.913 175.800 0.055 0.000 1.105 64 F CA 2.116 60.185 58.000 0.116 0.000 1.239 64 F CB -0.245 38.734 39.000 -0.034 0.000 0.991 64 F HN -0.084 nan 8.300 nan 0.000 0.474 65 V N -0.493 119.426 119.914 0.008 0.000 2.358 65 V HA -0.315 3.807 4.120 0.003 0.000 0.246 65 V C 2.572 178.666 176.094 0.001 0.000 1.047 65 V CA 1.770 64.035 62.300 -0.059 0.000 1.035 65 V CB -0.921 30.952 31.823 0.083 0.000 0.658 65 V HN 0.598 nan 8.190 nan 0.000 0.452 66 C N -0.176 119.152 119.300 0.046 0.000 2.425 66 C HA -0.161 4.301 4.460 0.003 0.000 0.277 66 C C 2.768 177.817 174.990 0.098 0.000 1.280 66 C CA 1.395 60.456 59.018 0.072 0.000 1.744 66 C CB -0.838 26.935 27.740 0.056 0.000 1.989 66 C HN 0.708 nan 8.230 nan 0.000 0.491 67 E N 0.690 120.933 120.200 0.071 0.000 2.072 67 E HA -0.161 4.191 4.350 0.003 0.000 0.191 67 E C 1.927 178.584 176.600 0.096 0.000 0.985 67 E CA 1.136 57.593 56.400 0.095 0.000 0.801 67 E CB -0.126 29.647 29.700 0.121 0.000 0.750 67 E HN 0.621 nan 8.360 nan 0.000 0.452 68 I N 0.743 121.308 120.570 -0.009 0.000 2.226 68 I HA -0.286 3.886 4.170 0.003 0.000 0.245 68 I C 2.355 178.538 176.117 0.110 0.000 1.100 68 I CA 0.868 62.160 61.300 -0.013 0.000 1.374 68 I CB -0.173 37.755 38.000 -0.120 0.000 1.057 68 I HN 0.215 nan 8.210 nan 0.000 0.413 69 L N -0.647 120.670 121.223 0.158 0.000 2.083 69 L HA -0.264 4.077 4.340 0.003 0.000 0.209 69 L C 2.655 179.664 176.870 0.232 0.000 1.083 69 L CA 1.569 56.562 54.840 0.254 0.000 0.752 69 L CB -0.693 41.461 42.059 0.158 0.000 0.899 69 L HN 0.271 nan 8.230 nan 0.000 0.433 70 Y N 0.862 121.212 120.300 0.084 0.000 2.163 70 Y HA -0.222 4.329 4.550 0.002 0.000 0.288 70 Y C 2.543 178.466 175.900 0.038 0.000 1.136 70 Y CA 1.586 59.722 58.100 0.059 0.000 1.147 70 Y CB 0.054 38.536 38.460 0.036 0.000 0.987 70 Y HN -0.029 nan 8.280 nan 0.000 0.509 71 K N -0.190 120.318 120.400 0.180 0.000 2.155 71 K HA -0.073 4.249 4.320 0.003 0.000 0.203 71 K C 1.798 178.349 176.600 -0.082 0.000 1.052 71 K CA 1.198 57.526 56.287 0.068 0.000 0.948 71 K CB 0.019 32.584 32.500 0.109 0.000 0.728 71 K HN 0.253 nan 8.250 nan 0.000 0.448 72 K N -0.195 120.120 120.400 -0.142 0.000 2.323 72 K HA 0.029 4.351 4.320 0.003 0.000 0.197 72 K C 0.044 176.219 176.600 -0.708 0.000 1.043 72 K CA 0.617 56.649 56.287 -0.425 0.000 0.997 72 K CB 0.524 32.699 32.500 -0.543 0.000 0.807 72 K HN 0.142 nan 8.250 nan 0.000 0.497 73 Y N 1.311 121.574 120.300 -0.063 0.000 2.495 73 Y HA 0.192 4.744 4.550 0.002 0.000 0.362 73 Y C -1.763 174.068 175.900 -0.115 0.000 0.956 73 Y CA -2.102 55.957 58.100 -0.068 0.000 1.127 73 Y CB 0.758 39.192 38.460 -0.044 0.000 1.173 73 Y HN -0.022 nan 8.280 nan 0.000 0.639 74 P HA -0.167 nan 4.420 nan 0.000 0.219 74 P C 0.591 177.847 177.300 -0.073 0.000 1.146 74 P CA 1.522 64.535 63.100 -0.145 0.000 0.808 74 P CB 0.628 32.236 31.700 -0.152 0.000 0.779 75 E N -0.209 119.982 120.200 -0.015 0.000 2.447 75 E HA 0.163 4.514 4.350 0.003 0.000 0.195 75 E C 1.153 177.763 176.600 0.015 0.000 1.028 75 E CA -0.067 56.332 56.400 -0.001 0.000 0.876 75 E CB -0.458 29.247 29.700 0.009 0.000 0.885 75 E HN 0.193 nan 8.360 nan 0.000 0.500 76 A N 1.847 124.691 122.820 0.041 0.000 2.498 76 A HA 0.022 4.344 4.320 0.003 0.000 0.239 76 A C 0.310 177.896 177.584 0.003 0.000 1.068 76 A CA -0.072 51.979 52.037 0.024 0.000 0.766 76 A CB 0.103 19.119 19.000 0.026 0.000 1.003 76 A HN -0.002 nan 8.150 nan 0.000 0.497 77 E N 1.127 121.325 120.200 -0.004 0.000 2.398 77 E HA 0.133 4.485 4.350 0.003 0.000 0.263 77 E C 0.982 177.581 176.600 -0.000 0.000 1.046 77 E CA -0.352 56.047 56.400 -0.002 0.000 0.908 77 E CB 0.848 30.545 29.700 -0.004 0.000 0.963 77 E HN 0.432 nan 8.360 nan 0.000 0.431 78 V N 2.865 122.784 119.914 0.008 0.000 2.568 78 V HA -0.230 3.891 4.120 0.003 0.000 0.253 78 V C 1.986 178.086 176.094 0.010 0.000 1.072 78 V CA 2.247 64.557 62.300 0.017 0.000 1.084 78 V CB -0.746 31.093 31.823 0.026 0.000 0.676 78 V HN 0.952 nan 8.190 nan 0.000 0.469 79 G N -0.388 108.414 108.800 0.003 0.000 2.408 79 G HA2 -0.214 3.748 3.960 0.003 0.000 0.217 79 G HA3 -0.214 3.748 3.960 0.003 0.000 0.217 79 G C 1.242 176.136 174.900 -0.011 0.000 1.150 79 G CA 0.885 45.984 45.100 -0.001 0.000 0.776 79 G HN 0.508 nan 8.290 nan 0.000 0.542 80 D N 0.577 120.964 120.400 -0.020 0.000 2.123 80 D HA -0.031 4.610 4.640 0.003 0.000 0.200 80 D C 2.718 178.988 176.300 -0.050 0.000 0.976 80 D CA 0.343 54.317 54.000 -0.043 0.000 0.831 80 D CB -0.179 40.585 40.800 -0.061 0.000 0.974 80 D HN 0.287 nan 8.370 nan 0.000 0.469 81 L N 0.918 122.124 121.223 -0.029 0.000 2.012 81 L HA -0.172 4.170 4.340 0.003 0.000 0.210 81 L C 2.614 179.485 176.870 0.002 0.000 1.073 81 L CA 1.296 56.130 54.840 -0.011 0.000 0.748 81 L CB -0.580 41.496 42.059 0.029 0.000 0.891 81 L HN -0.023 nan 8.230 nan 0.000 0.431 82 A N 0.133 122.957 122.820 0.007 0.000 1.933 82 A HA -0.230 4.092 4.320 0.003 0.000 0.218 82 A C 2.467 180.053 177.584 0.005 0.000 1.175 82 A CA 1.735 53.779 52.037 0.011 0.000 0.628 82 A CB -0.570 18.437 19.000 0.012 0.000 0.814 82 A HN 0.398 nan 8.150 nan 0.000 0.444 83 R N -0.327 120.169 120.500 -0.007 0.000 2.066 83 R HA -0.073 4.268 4.340 0.003 0.000 0.232 83 R C 1.806 178.098 176.300 -0.013 0.000 1.131 83 R CA 1.822 57.916 56.100 -0.011 0.000 0.955 83 R CB -0.427 29.861 30.300 -0.020 0.000 0.851 83 R HN 0.256 nan 8.270 nan 0.000 0.432 84 V N 1.963 121.859 119.914 -0.029 0.000 2.427 84 V HA -0.213 3.909 4.120 0.003 0.000 0.248 84 V C 2.527 178.628 176.094 0.012 0.000 1.051 84 V CA 2.009 64.290 62.300 -0.032 0.000 1.048 84 V CB -0.595 31.174 31.823 -0.090 0.000 0.666 84 V HN 0.420 nan 8.190 nan 0.000 0.456 85 K N 0.364 120.777 120.400 0.021 0.000 2.009 85 K HA -0.202 4.120 4.320 0.003 0.000 0.210 85 K C 2.363 178.994 176.600 0.052 0.000 1.049 85 K CA 2.060 58.375 56.287 0.048 0.000 0.929 85 K CB -0.257 32.268 32.500 0.042 0.000 0.714 85 K HN 0.461 nan 8.250 nan 0.000 0.440 86 S N 0.633 116.353 115.700 0.033 0.000 2.370 86 S HA -0.165 4.306 4.470 0.003 0.000 0.226 86 S C 2.045 176.665 174.600 0.034 0.000 1.033 86 S CA 1.298 59.516 58.200 0.031 0.000 1.011 86 S CB -0.306 62.905 63.200 0.018 0.000 0.852 86 S HN 0.542 nan 8.310 nan 0.000 0.457 87 A N 1.569 124.405 122.820 0.026 0.000 1.873 87 A HA 0.195 4.517 4.320 0.003 0.000 0.215 87 A C 2.378 179.987 177.584 0.041 0.000 1.186 87 A CA 1.578 53.627 52.037 0.019 0.000 0.616 87 A CB -1.122 17.881 19.000 0.005 0.000 0.823 87 A HN 0.515 nan 8.150 nan 0.000 0.442 88 A N -0.415 122.454 122.820 0.083 0.000 1.972 88 A HA 0.214 4.536 4.320 0.003 0.000 0.219 88 A C 2.169 179.892 177.584 0.232 0.000 1.169 88 A CA 1.863 54.003 52.037 0.171 0.000 0.635 88 A CB -0.648 18.493 19.000 0.236 0.000 0.810 88 A HN 1.117 nan 8.150 nan 0.000 0.446 89 A N 0.114 123.033 122.820 0.166 0.000 2.345 89 A HA 0.424 4.745 4.320 0.003 0.000 0.225 89 A C 1.234 178.879 177.584 0.101 0.000 1.243 89 A CA 0.595 52.729 52.037 0.162 0.000 0.875 89 A CB -0.710 18.360 19.000 0.116 0.000 0.929 89 A HN 0.722 nan 8.150 nan 0.000 0.502 90 S N -0.614 115.124 115.700 0.063 0.000 2.584 90 S HA 0.097 4.569 4.470 0.003 0.000 0.270 90 S C 0.900 175.506 174.600 0.010 0.000 1.346 90 S CA 0.315 58.531 58.200 0.026 0.000 1.018 90 S CB 1.010 64.211 63.200 0.002 0.000 0.899 90 S HN 0.495 nan 8.310 nan 0.000 0.542 91 E N 1.102 121.306 120.200 0.006 0.000 2.097 91 E HA -0.243 4.108 4.350 0.003 0.000 0.196 91 E C 1.762 178.337 176.600 -0.042 0.000 1.000 91 E CA 1.646 58.043 56.400 -0.004 0.000 0.804 91 E CB -0.191 29.510 29.700 0.001 0.000 0.740 91 E HN 0.845 nan 8.360 nan 0.000 0.454 92 E N -0.112 120.056 120.200 -0.054 0.000 2.049 92 E HA -0.212 4.140 4.350 0.003 0.000 0.198 92 E C 2.247 178.760 176.600 -0.145 0.000 1.007 92 E CA 1.680 58.028 56.400 -0.087 0.000 0.809 92 E CB -0.060 29.592 29.700 -0.079 0.000 0.749 92 E HN 0.191 nan 8.360 nan 0.000 0.450 93 V N 1.699 121.514 119.914 -0.164 0.000 2.295 93 V HA -0.262 3.860 4.120 0.003 0.000 0.246 93 V C 2.431 178.342 176.094 -0.305 0.000 1.049 93 V CA 1.490 63.617 62.300 -0.289 0.000 1.024 93 V CB -0.482 31.193 31.823 -0.247 0.000 0.648 93 V HN 0.277 nan 8.190 nan 0.000 0.447 94 L N 0.073 121.190 121.223 -0.176 0.000 2.079 94 L HA -0.187 4.155 4.340 0.003 0.000 0.210 94 L C 2.685 179.400 176.870 -0.258 0.000 1.081 94 L CA 1.625 56.332 54.840 -0.223 0.000 0.752 94 L CB -0.872 41.171 42.059 -0.027 0.000 0.896 94 L HN 0.390 nan 8.230 nan 0.000 0.433 95 A N -0.324 122.400 122.820 -0.160 0.000 1.929 95 A HA -0.226 4.096 4.320 0.003 0.000 0.216 95 A C 2.350 179.836 177.584 -0.163 0.000 1.176 95 A CA 1.511 53.474 52.037 -0.124 0.000 0.628 95 A CB -0.428 18.523 19.000 -0.082 0.000 0.816 95 A HN 0.399 nan 8.150 nan 0.000 0.444 96 M N -0.169 119.301 119.600 -0.217 0.000 2.080 96 M HA -0.144 4.338 4.480 0.003 0.000 0.260 96 M C 1.911 178.070 176.300 -0.235 0.000 1.068 96 M CA 2.049 57.208 55.300 -0.234 0.000 1.109 96 M CB -0.234 32.170 32.600 -0.327 0.000 1.342 96 M HN 0.216 nan 8.290 nan 0.000 0.405 97 V N -0.015 119.697 119.914 -0.338 0.000 2.295 97 V HA -0.252 3.870 4.120 0.003 0.000 0.246 97 V C 2.358 178.314 176.094 -0.229 0.000 1.049 97 V CA 2.132 64.236 62.300 -0.326 0.000 1.024 97 V CB -0.914 30.535 31.823 -0.624 0.000 0.648 97 V HN 0.532 nan 8.190 nan 0.000 0.447 98 S N -0.453 115.093 115.700 -0.258 0.000 2.359 98 S HA -0.213 4.259 4.470 0.003 0.000 0.224 98 S C 2.102 176.718 174.600 0.028 0.000 1.035 98 S CA 1.576 59.764 58.200 -0.021 0.000 1.018 98 S CB -0.342 62.872 63.200 0.023 0.000 0.876 98 S HN 0.527 nan 8.310 nan 0.000 0.448 99 R N 1.061 121.542 120.500 -0.032 0.000 2.120 99 R HA -0.004 4.338 4.340 0.003 0.000 0.234 99 R C 2.277 178.574 176.300 -0.005 0.000 1.123 99 R CA 1.057 57.145 56.100 -0.020 0.000 0.975 99 R CB -0.185 30.085 30.300 -0.051 0.000 0.866 99 R HN 0.367 nan 8.270 nan 0.000 0.446 100 K N 0.145 120.538 120.400 -0.011 0.000 2.147 100 K HA -0.072 4.250 4.320 0.003 0.000 0.205 100 K C 1.732 178.363 176.600 0.053 0.000 1.049 100 K CA 1.228 57.522 56.287 0.010 0.000 0.936 100 K CB 0.020 32.530 32.500 0.016 0.000 0.722 100 K HN 0.169 nan 8.250 nan 0.000 0.446 101 M N 0.974 120.637 119.600 0.104 0.000 2.563 101 M HA 0.040 4.522 4.480 0.003 0.000 0.231 101 M C -0.477 175.925 176.300 0.170 0.000 1.136 101 M CA 0.113 55.506 55.300 0.154 0.000 1.026 101 M CB 0.144 32.902 32.600 0.263 0.000 1.597 101 M HN 0.091 nan 8.290 nan 0.000 0.495 102 N N 0.961 119.726 118.700 0.108 0.000 2.716 102 N HA -0.218 4.523 4.740 0.003 0.000 0.250 102 N C 0.555 176.148 175.510 0.139 0.000 1.033 102 N CA 0.468 53.559 53.050 0.069 0.000 0.727 102 N CB -1.478 37.029 38.487 0.034 0.000 0.950 102 N HN 0.480 nan 8.380 nan 0.000 0.541 103 L N -0.236 121.116 121.223 0.216 0.000 2.083 103 L HA -0.125 4.217 4.340 0.003 0.000 0.209 103 L C 2.470 179.429 176.870 0.149 0.000 1.083 103 L CA 1.864 56.905 54.840 0.334 0.000 0.752 103 L CB -0.573 41.672 42.059 0.309 0.000 0.899 103 L HN 0.464 nan 8.230 nan 0.000 0.433 104 G N 0.705 109.519 108.800 0.022 0.000 2.507 104 G HA2 -0.340 3.621 3.960 0.003 0.000 0.221 104 G HA3 -0.340 3.621 3.960 0.003 0.000 0.221 104 G C 1.529 176.327 174.900 -0.169 0.000 1.119 104 G CA 1.211 46.273 45.100 -0.062 0.000 0.751 104 G HN 0.568 nan 8.290 nan 0.000 0.574 105 K N -0.723 119.489 120.400 -0.313 0.000 2.366 105 K HA 0.168 4.490 4.320 0.003 0.000 0.198 105 K C 1.443 177.652 176.600 -0.651 0.000 1.044 105 K CA 0.677 56.653 56.287 -0.518 0.000 0.973 105 K CB -0.215 31.869 32.500 -0.693 0.000 0.767 105 K HN 0.289 nan 8.250 nan 0.000 0.475 106 F N 1.737 121.634 119.950 -0.089 0.000 2.727 106 F HA 0.311 4.839 4.527 0.003 0.000 0.302 106 F C 0.489 176.042 175.800 -0.412 0.000 1.097 106 F CA -0.590 57.308 58.000 -0.170 0.000 1.330 106 F CB -0.008 39.046 39.000 0.091 0.000 1.084 106 F HN -0.174 nan 8.300 nan 0.000 0.578 107 L N 0.209 121.304 121.223 -0.213 0.000 2.439 107 L HA 0.117 4.459 4.340 0.003 0.000 0.269 107 L C -0.656 175.911 176.870 -0.505 0.000 1.179 107 L CA -0.136 54.543 54.840 -0.268 0.000 0.828 107 L CB 0.244 42.231 42.059 -0.121 0.000 1.106 107 L HN -0.114 nan 8.230 nan 0.000 0.467 108 F N 3.252 123.051 119.950 -0.252 0.000 2.385 108 F HA 0.533 5.061 4.527 0.003 0.000 0.360 108 F C 0.093 175.752 175.800 -0.234 0.000 1.122 108 F CA -0.259 57.439 58.000 -0.503 0.000 1.090 108 F CB 0.929 39.325 39.000 -1.008 0.000 1.150 108 F HN 0.155 nan 8.300 nan 0.000 0.472 109 L N 2.244 123.506 121.223 0.065 0.000 2.354 109 L HA 0.700 5.042 4.340 0.003 0.000 0.264 109 L C 0.520 177.599 176.870 0.349 0.000 1.008 109 L CA -1.245 53.717 54.840 0.204 0.000 0.819 109 L CB 2.007 44.094 42.059 0.046 0.000 1.339 109 L HN 0.666 nan 8.230 nan 0.000 0.420 110 G N 0.431 109.419 108.800 0.313 0.000 2.527 110 G HA2 0.132 4.094 3.960 0.003 0.000 0.248 110 G HA3 0.132 4.094 3.960 0.003 0.000 0.248 110 G C 0.624 175.618 174.900 0.157 0.000 1.231 110 G CA -0.384 44.857 45.100 0.235 0.000 0.838 110 G HN 0.603 nan 8.290 nan 0.000 0.570 111 K N 1.666 122.141 120.400 0.124 0.000 2.074 111 K HA -0.112 4.210 4.320 0.003 0.000 0.209 111 K C 2.655 179.291 176.600 0.061 0.000 1.048 111 K CA 1.565 57.904 56.287 0.086 0.000 0.926 111 K CB -0.858 31.684 32.500 0.070 0.000 0.713 111 K HN 0.551 nan 8.250 nan 0.000 0.444 112 G N 1.181 110.015 108.800 0.058 0.000 2.418 112 G HA2 -0.294 3.668 3.960 0.003 0.000 0.217 112 G HA3 -0.294 3.668 3.960 0.003 0.000 0.217 112 G C 1.623 176.547 174.900 0.040 0.000 1.158 112 G CA 1.034 46.159 45.100 0.043 0.000 0.771 112 G HN 0.370 nan 8.290 nan 0.000 0.545 113 E N 0.716 120.949 120.200 0.055 0.000 2.077 113 E HA -0.126 4.226 4.350 0.003 0.000 0.193 113 E C 2.238 178.837 176.600 -0.002 0.000 0.989 113 E CA 1.621 58.041 56.400 0.032 0.000 0.800 113 E CB -0.362 29.375 29.700 0.061 0.000 0.746 113 E HN 0.602 nan 8.360 nan 0.000 0.452 114 E N 0.096 120.305 120.200 0.015 0.000 2.077 114 E HA -0.216 4.135 4.350 0.003 0.000 0.193 114 E C 1.937 178.534 176.600 -0.004 0.000 0.989 114 E CA 1.166 57.565 56.400 -0.002 0.000 0.800 114 E CB -0.085 29.627 29.700 0.019 0.000 0.746 114 E HN 0.132 nan 8.360 nan 0.000 0.452 115 K N -0.060 120.346 120.400 0.009 0.000 2.211 115 K HA -0.087 4.235 4.320 0.003 0.000 0.203 115 K C 1.462 178.062 176.600 -0.001 0.000 1.050 115 K CA 1.580 57.870 56.287 0.005 0.000 0.945 115 K CB 0.009 32.517 32.500 0.013 0.000 0.732 115 K HN 0.176 nan 8.250 nan 0.000 0.451 116 T N -2.881 111.672 114.554 -0.003 0.000 3.278 116 T HA 0.233 4.584 4.350 0.003 0.000 0.251 116 T C 0.887 175.576 174.700 -0.018 0.000 1.039 116 T CA 0.183 62.279 62.100 -0.007 0.000 0.935 116 T CB 0.373 69.240 68.868 -0.000 0.000 1.034 116 T HN 0.312 nan 8.240 nan 0.000 0.575 117 G N 0.287 109.073 108.800 -0.025 0.000 2.136 117 G HA2 -0.201 3.761 3.960 0.003 0.000 0.242 117 G HA3 -0.201 3.761 3.960 0.003 0.000 0.242 117 G C 1.057 175.926 174.900 -0.052 0.000 0.989 117 G CA -0.049 45.030 45.100 -0.035 0.000 0.682 117 G HN 0.884 nan 8.290 nan 0.000 0.522 118 G N -0.120 108.639 108.800 -0.068 0.000 2.450 118 G HA2 -0.174 3.788 3.960 0.003 0.000 0.220 118 G HA3 -0.174 3.788 3.960 0.003 0.000 0.220 118 G C 1.470 176.296 174.900 -0.122 0.000 1.130 118 G CA 1.430 46.460 45.100 -0.116 0.000 0.760 118 G HN 0.645 nan 8.290 nan 0.000 0.557 119 R N 0.205 120.648 120.500 -0.096 0.000 2.237 119 R HA -0.032 4.310 4.340 0.003 0.000 0.219 119 R C 0.840 177.096 176.300 -0.074 0.000 1.080 119 R CA 1.262 57.308 56.100 -0.091 0.000 0.995 119 R CB 0.097 30.344 30.300 -0.087 0.000 0.875 119 R HN 0.236 nan 8.270 nan 0.000 0.462 120 D N -0.622 119.740 120.400 -0.064 0.000 2.398 120 D HA -0.012 4.629 4.640 0.003 0.000 0.210 120 D C -0.098 176.174 176.300 -0.048 0.000 1.094 120 D CA -0.064 53.905 54.000 -0.052 0.000 0.839 120 D CB 0.260 41.033 40.800 -0.046 0.000 0.963 120 D HN 0.069 nan 8.370 nan 0.000 0.506 121 R N 1.703 122.170 120.500 -0.054 0.000 2.351 121 R HA 0.003 4.345 4.340 0.003 0.000 0.318 121 R C 0.502 176.783 176.300 -0.033 0.000 1.055 121 R CA -0.140 55.933 56.100 -0.045 0.000 0.968 121 R CB 0.588 30.855 30.300 -0.055 0.000 0.974 121 R HN -0.262 nan 8.270 nan 0.000 0.439 122 D N 1.550 121.934 120.400 -0.027 0.000 2.133 122 D HA -0.247 4.394 4.640 0.003 0.000 0.192 122 D C 1.783 178.080 176.300 -0.004 0.000 1.001 122 D CA 2.408 56.394 54.000 -0.023 0.000 0.844 122 D CB 0.016 40.799 40.800 -0.028 0.000 0.944 122 D HN 0.681 nan 8.370 nan 0.000 0.447 123 S N -0.030 115.673 115.700 0.005 0.000 2.368 123 S HA -0.124 4.348 4.470 0.003 0.000 0.225 123 S C 2.260 176.889 174.600 0.048 0.000 1.030 123 S CA 0.686 58.903 58.200 0.029 0.000 0.999 123 S CB -0.682 62.539 63.200 0.035 0.000 0.844 123 S HN 0.294 nan 8.310 nan 0.000 0.459 124 I N 1.496 122.082 120.570 0.027 0.000 2.226 124 I HA -0.143 4.028 4.170 0.003 0.000 0.245 124 I C 2.488 178.635 176.117 0.050 0.000 1.100 124 I CA 1.177 62.497 61.300 0.034 0.000 1.374 124 I CB -0.437 37.499 38.000 -0.107 0.000 1.057 124 I HN 0.269 nan 8.210 nan 0.000 0.413 125 L N 0.440 121.680 121.223 0.028 0.000 2.046 125 L HA -0.194 4.148 4.340 0.003 0.000 0.208 125 L C 2.850 179.779 176.870 0.099 0.000 1.077 125 L CA 1.407 56.279 54.840 0.053 0.000 0.747 125 L CB -0.714 41.355 42.059 0.016 0.000 0.896 125 L HN 0.233 nan 8.230 nan 0.000 0.432 126 A N -0.256 122.609 122.820 0.075 0.000 1.898 126 A HA -0.221 4.100 4.320 0.003 0.000 0.216 126 A C 1.932 179.611 177.584 0.158 0.000 1.181 126 A CA 1.907 54.007 52.037 0.105 0.000 0.620 126 A CB -0.518 18.517 19.000 0.058 0.000 0.819 126 A HN 0.340 nan 8.150 nan 0.000 0.442 127 D N 0.175 120.647 120.400 0.121 0.000 2.104 127 D HA -0.081 4.561 4.640 0.003 0.000 0.194 127 D C 2.223 178.592 176.300 0.116 0.000 0.994 127 D CA 1.669 55.738 54.000 0.114 0.000 0.830 127 D CB -0.466 40.401 40.800 0.112 0.000 0.959 127 D HN 0.414 nan 8.370 nan 0.000 0.452 128 A N 0.053 122.950 122.820 0.127 0.000 1.972 128 A HA -0.148 4.173 4.320 0.003 0.000 0.219 128 A C 2.074 179.728 177.584 0.117 0.000 1.169 128 A CA 0.862 52.961 52.037 0.105 0.000 0.635 128 A CB -0.871 18.192 19.000 0.105 0.000 0.810 128 A HN 0.263 nan 8.150 nan 0.000 0.446 129 F N 0.944 120.919 119.950 0.041 0.000 2.146 129 F HA -0.102 4.427 4.527 0.003 0.000 0.298 129 F C 2.174 177.970 175.800 -0.006 0.000 1.096 129 F CA 2.010 60.028 58.000 0.030 0.000 1.275 129 F CB -0.195 38.816 39.000 0.020 0.000 1.008 129 F HN 0.342 nan 8.300 nan 0.000 0.480 130 E N 0.254 120.491 120.200 0.063 0.000 2.077 130 E HA -0.198 4.154 4.350 0.003 0.000 0.193 130 E C 2.375 178.910 176.600 -0.109 0.000 0.989 130 E CA 0.979 57.347 56.400 -0.054 0.000 0.800 130 E CB -0.432 29.296 29.700 0.047 0.000 0.746 130 E HN 0.502 nan 8.360 nan 0.000 0.452 131 A N 1.381 124.175 122.820 -0.042 0.000 1.902 131 A HA -0.171 4.150 4.320 0.003 0.000 0.217 131 A C 2.180 179.726 177.584 -0.063 0.000 1.181 131 A CA 1.038 53.058 52.037 -0.029 0.000 0.623 131 A CB -0.506 18.491 19.000 -0.004 0.000 0.818 131 A HN 0.223 nan 8.150 nan 0.000 0.443 132 L N -0.135 121.018 121.223 -0.116 0.000 2.046 132 L HA -0.104 4.238 4.340 0.003 0.000 0.208 132 L C 2.257 179.069 176.870 -0.097 0.000 1.077 132 L CA 1.628 56.410 54.840 -0.096 0.000 0.747 132 L CB -0.511 41.491 42.059 -0.095 0.000 0.896 132 L HN 0.408 nan 8.230 nan 0.000 0.432 133 L N -0.576 120.460 121.223 -0.312 0.000 2.042 133 L HA -0.232 4.110 4.340 0.003 0.000 0.210 133 L C 2.699 179.543 176.870 -0.044 0.000 1.076 133 L CA 1.308 55.992 54.840 -0.259 0.000 0.749 133 L CB -1.048 40.752 42.059 -0.431 0.000 0.893 133 L HN 0.406 nan 8.230 nan 0.000 0.432 134 A N 0.044 122.847 122.820 -0.028 0.000 1.877 134 A HA -0.196 4.126 4.320 0.003 0.000 0.216 134 A C 2.558 180.247 177.584 0.176 0.000 1.186 134 A CA 1.840 53.926 52.037 0.081 0.000 0.620 134 A CB -0.769 18.262 19.000 0.053 0.000 0.822 134 A HN 0.412 nan 8.150 nan 0.000 0.443 135 A N -0.051 122.862 122.820 0.154 0.000 1.883 135 A HA -0.128 4.194 4.320 0.003 0.000 0.217 135 A C 2.134 179.921 177.584 0.339 0.000 1.186 135 A CA 1.668 53.864 52.037 0.264 0.000 0.624 135 A CB -0.648 18.487 19.000 0.226 0.000 0.822 135 A HN 0.515 nan 8.150 nan 0.000 0.444 136 I N -2.109 118.611 120.570 0.250 0.000 2.315 136 I HA -0.233 3.939 4.170 0.003 0.000 0.248 136 I C 2.462 178.591 176.117 0.021 0.000 1.117 136 I CA 1.582 62.891 61.300 0.015 0.000 1.404 136 I CB -0.404 37.618 38.000 0.037 0.000 1.071 136 I HN 0.544 nan 8.210 nan 0.000 0.419 137 Y N 1.752 122.051 120.300 -0.002 0.000 2.145 137 Y HA -0.229 4.323 4.550 0.003 0.000 0.286 137 Y C 2.245 178.159 175.900 0.023 0.000 1.145 137 Y CA 1.669 59.781 58.100 0.020 0.000 1.148 137 Y CB -0.289 38.194 38.460 0.038 0.000 0.981 137 Y HN 0.006 nan 8.280 nan 0.000 0.507 138 L N -0.308 120.921 121.223 0.010 0.000 2.072 138 L HA -0.145 4.197 4.340 0.003 0.000 0.205 138 L C 2.103 178.929 176.870 -0.074 0.000 1.079 138 L CA 1.807 56.607 54.840 -0.066 0.000 0.752 138 L CB -0.506 41.604 42.059 0.085 0.000 0.906 138 L HN 0.205 nan 8.230 nan 0.000 0.436 139 D N -0.849 119.533 120.400 -0.030 0.000 2.137 139 D HA -0.151 4.491 4.640 0.003 0.000 0.202 139 D C 2.036 178.241 176.300 -0.158 0.000 0.970 139 D CA 1.151 55.108 54.000 -0.072 0.000 0.837 139 D CB 0.342 41.076 40.800 -0.111 0.000 0.981 139 D HN 0.252 nan 8.370 nan 0.000 0.475 140 Q N -1.226 118.454 119.800 -0.200 0.000 2.179 140 Q HA 0.343 4.684 4.340 0.003 0.000 0.244 140 Q C 0.308 176.224 176.000 -0.141 0.000 0.808 140 Q CA 0.249 55.944 55.803 -0.180 0.000 0.955 140 Q CB 2.317 30.919 28.738 -0.226 0.000 1.141 140 Q HN 0.224 nan 8.270 nan 0.000 0.485 141 G N 0.444 109.148 108.800 -0.160 0.000 2.612 141 G HA2 -0.310 3.652 3.960 0.003 0.000 0.686 141 G HA3 -0.310 3.652 3.960 0.003 0.000 0.686 141 G C -0.488 174.446 174.900 0.057 0.000 1.274 141 G CA -0.305 44.716 45.100 -0.131 0.000 0.849 141 G HN 0.130 nan 8.290 nan 0.000 0.595 142 Y N 0.583 120.915 120.300 0.053 0.000 2.224 142 Y HA -0.074 4.478 4.550 0.003 0.000 0.289 142 Y C 2.792 178.756 175.900 0.107 0.000 1.146 142 Y CA 2.723 60.941 58.100 0.196 0.000 1.182 142 Y CB 0.146 38.761 38.460 0.258 0.000 0.983 142 Y HN 0.591 nan 8.280 nan 0.000 0.524 143 E N 0.160 120.414 120.200 0.090 0.000 2.153 143 E HA -0.214 4.138 4.350 0.003 0.000 0.194 143 E C 2.042 178.602 176.600 -0.067 0.000 0.988 143 E CA 1.233 57.632 56.400 -0.002 0.000 0.811 143 E CB -0.192 29.529 29.700 0.035 0.000 0.746 143 E HN 0.287 nan 8.360 nan 0.000 0.466 144 K N 1.050 121.409 120.400 -0.069 0.000 2.097 144 K HA -0.045 4.277 4.320 0.003 0.000 0.205 144 K C 1.933 178.446 176.600 -0.144 0.000 1.050 144 K CA 0.566 56.788 56.287 -0.107 0.000 0.938 144 K CB -0.253 32.176 32.500 -0.118 0.000 0.718 144 K HN 0.004 nan 8.250 nan 0.000 0.442 145 I N 1.316 121.801 120.570 -0.142 0.000 2.226 145 I HA -0.274 3.897 4.170 0.003 0.000 0.245 145 I C 1.889 177.896 176.117 -0.183 0.000 1.100 145 I CA 1.497 62.696 61.300 -0.168 0.000 1.374 145 I CB -0.711 37.124 38.000 -0.274 0.000 1.057 145 I HN 0.270 nan 8.210 nan 0.000 0.413 146 K N 0.455 120.761 120.400 -0.157 0.000 2.026 146 K HA -0.222 4.100 4.320 0.003 0.000 0.208 146 K C 1.977 178.602 176.600 0.041 0.000 1.048 146 K CA 1.314 57.651 56.287 0.083 0.000 0.929 146 K CB -0.280 32.230 32.500 0.017 0.000 0.713 146 K HN 0.357 nan 8.250 nan 0.000 0.439 147 E N 1.362 121.531 120.200 -0.051 0.000 2.097 147 E HA -0.214 4.138 4.350 0.003 0.000 0.196 147 E C 2.004 178.522 176.600 -0.136 0.000 1.000 147 E CA 1.112 57.470 56.400 -0.071 0.000 0.804 147 E CB 0.001 29.647 29.700 -0.089 0.000 0.740 147 E HN 0.239 nan 8.360 nan 0.000 0.454 148 L N -0.978 120.079 121.223 -0.278 0.000 2.131 148 L HA -0.050 4.291 4.340 0.003 0.000 0.206 148 L C 1.564 178.080 176.870 -0.589 0.000 1.087 148 L CA 0.727 55.220 54.840 -0.578 0.000 0.767 148 L CB -0.009 41.416 42.059 -1.057 0.000 0.917 148 L HN 0.153 nan 8.230 nan 0.000 0.441 149 F N -1.830 118.192 119.950 0.120 0.000 2.767 149 F HA 0.137 4.665 4.527 0.003 0.000 0.323 149 F C 2.133 178.286 175.800 0.589 0.000 1.091 149 F CA -0.439 57.757 58.000 0.327 0.000 1.192 149 F CB -0.119 39.027 39.000 0.243 0.000 1.056 149 F HN -0.068 nan 8.300 nan 0.000 0.571 150 E N 1.010 121.590 120.200 0.632 0.000 2.038 150 E HA -0.301 4.051 4.350 0.003 0.000 0.195 150 E C 2.156 178.933 176.600 0.295 0.000 1.000 150 E CA 1.833 58.528 56.400 0.491 0.000 0.803 150 E CB -0.060 29.796 29.700 0.258 0.000 0.750 150 E HN 0.502 nan 8.360 nan 0.000 0.448 151 Q N 0.389 120.304 119.800 0.192 0.000 2.030 151 Q HA -0.284 4.058 4.340 0.003 0.000 0.204 151 Q C 2.185 178.231 176.000 0.077 0.000 0.986 151 Q CA 2.125 57.989 55.803 0.101 0.000 0.843 151 Q CB -0.139 28.623 28.738 0.039 0.000 0.904 151 Q HN 0.356 nan 8.270 nan 0.000 0.420 152 E N -0.690 119.557 120.200 0.078 0.000 2.038 152 E HA -0.216 4.135 4.350 0.003 0.000 0.195 152 E C 1.676 178.031 176.600 -0.408 0.000 1.000 152 E CA 1.472 57.780 56.400 -0.154 0.000 0.803 152 E CB -0.226 29.478 29.700 0.007 0.000 0.750 152 E HN 0.390 nan 8.360 nan 0.000 0.448 153 F N 1.213 121.154 119.950 -0.014 0.000 2.234 153 F HA -0.039 4.490 4.527 0.003 0.000 0.299 153 F C 2.270 178.083 175.800 0.021 0.000 1.087 153 F CA 1.248 59.292 58.000 0.072 0.000 1.340 153 F CB -0.035 39.164 39.000 0.333 0.000 1.031 153 F HN 0.090 nan 8.300 nan 0.000 0.500 154 E N -0.562 119.741 120.200 0.170 0.000 2.153 154 E HA -0.244 4.108 4.350 0.003 0.000 0.194 154 E C 2.001 178.670 176.600 0.115 0.000 0.988 154 E CA 1.228 57.705 56.400 0.128 0.000 0.811 154 E CB -0.329 29.427 29.700 0.094 0.000 0.746 154 E HN 0.454 nan 8.360 nan 0.000 0.466 155 F N 0.213 120.100 119.950 -0.105 0.000 2.084 155 F HA -0.262 4.267 4.527 0.003 0.000 0.296 155 F C 1.814 177.601 175.800 -0.022 0.000 1.111 155 F CA 1.316 59.248 58.000 -0.113 0.000 1.224 155 F CB -0.114 38.739 39.000 -0.243 0.000 0.991 155 F HN -0.012 nan 8.300 nan 0.000 0.471 156 Y N 0.679 120.978 120.300 -0.001 0.000 2.128 156 Y HA -0.228 4.324 4.550 0.003 0.000 0.284 156 Y C 2.458 178.294 175.900 -0.107 0.000 1.154 156 Y CA 1.251 59.276 58.100 -0.125 0.000 1.149 156 Y CB -1.410 36.970 38.460 -0.133 0.000 0.976 156 Y HN 0.107 nan 8.280 nan 0.000 0.505 157 I N -0.091 120.568 120.570 0.148 0.000 2.208 157 I HA -0.303 3.869 4.170 0.003 0.000 0.245 157 I C 2.485 178.610 176.117 0.013 0.000 1.097 157 I CA 1.805 63.166 61.300 0.101 0.000 1.363 157 I CB -0.255 37.850 38.000 0.175 0.000 1.051 157 I HN 0.153 nan 8.210 nan 0.000 0.413 158 E N 1.221 121.441 120.200 0.034 0.000 2.051 158 E HA -0.229 4.122 4.350 0.003 0.000 0.192 158 E C 2.123 178.666 176.600 -0.096 0.000 0.991 158 E CA 1.456 57.871 56.400 0.025 0.000 0.799 158 E CB 0.070 29.777 29.700 0.012 0.000 0.748 158 E HN 0.156 nan 8.360 nan 0.000 0.449 159 K N 0.290 120.575 120.400 -0.191 0.000 2.009 159 K HA -0.132 4.190 4.320 0.003 0.000 0.210 159 K C 2.350 178.905 176.600 -0.076 0.000 1.049 159 K CA 1.530 57.722 56.287 -0.157 0.000 0.929 159 K CB -0.621 31.776 32.500 -0.171 0.000 0.714 159 K HN 0.320 nan 8.250 nan 0.000 0.440 160 I N 0.794 121.328 120.570 -0.061 0.000 2.179 160 I HA -0.283 3.889 4.170 0.003 0.000 0.242 160 I C 2.593 178.659 176.117 -0.086 0.000 1.088 160 I CA 1.038 62.309 61.300 -0.049 0.000 1.357 160 I CB -0.263 37.719 38.000 -0.030 0.000 1.051 160 I HN 0.075 nan 8.210 nan 0.000 0.409 161 M N 1.194 120.706 119.600 -0.148 0.000 2.149 161 M HA -0.204 4.277 4.480 0.003 0.000 0.261 161 M C 1.845 178.062 176.300 -0.138 0.000 1.064 161 M CA 1.895 57.056 55.300 -0.232 0.000 1.102 161 M CB -0.435 31.857 32.600 -0.513 0.000 1.369 161 M HN -0.032 nan 8.290 nan 0.000 0.408 162 K N -0.679 119.668 120.400 -0.088 0.000 2.487 162 K HA 0.268 4.590 4.320 0.003 0.000 0.192 162 K C 0.929 177.511 176.600 -0.031 0.000 1.027 162 K CA 0.560 56.819 56.287 -0.046 0.000 1.054 162 K CB -0.243 32.237 32.500 -0.032 0.000 0.824 162 K HN 0.620 nan 8.250 nan 0.000 0.510 163 G N 2.297 111.077 108.800 -0.034 0.000 2.153 163 G HA2 -0.287 3.674 3.960 0.003 0.000 0.252 163 G HA3 -0.287 3.674 3.960 0.003 0.000 0.252 163 G C -0.583 174.325 174.900 0.013 0.000 0.994 163 G CA 0.072 45.166 45.100 -0.011 0.000 0.698 163 G HN 0.438 nan 8.290 nan 0.000 0.521 164 E N 0.184 120.390 120.200 0.010 0.000 2.227 164 E HA 0.526 4.877 4.350 0.003 0.000 0.282 164 E C 0.939 177.594 176.600 0.091 0.000 1.015 164 E CA -0.684 55.741 56.400 0.043 0.000 0.823 164 E CB 0.873 30.574 29.700 0.003 0.000 1.081 164 E HN 0.407 nan 8.360 nan 0.000 0.396 165 M N 2.508 122.210 119.600 0.171 0.000 2.250 165 M HA -0.001 4.481 4.480 0.003 0.000 0.337 165 M C -0.363 176.114 176.300 0.294 0.000 1.161 165 M CA 0.111 55.564 55.300 0.254 0.000 1.088 165 M CB 0.174 32.993 32.600 0.366 0.000 1.639 165 M HN 0.355 nan 8.290 nan 0.000 0.447 166 L N 5.648 126.991 121.223 0.201 0.000 2.333 166 L HA 0.769 5.110 4.340 0.003 0.000 0.280 166 L C -1.096 175.751 176.870 -0.038 0.000 1.004 166 L CA -0.171 54.652 54.840 -0.029 0.000 0.820 166 L CB 0.910 42.917 42.059 -0.087 0.000 1.247 166 L HN 0.643 nan 8.230 nan 0.000 0.416 167 F N 0.954 120.542 119.950 -0.604 0.000 3.122 167 F HA 0.370 4.898 4.527 0.003 0.000 0.325 167 F C -0.829 174.524 175.800 -0.745 0.000 1.162 167 F CA -1.288 56.391 58.000 -0.534 0.000 0.876 167 F CB 0.390 39.181 39.000 -0.347 0.000 1.429 167 F HN 0.342 nan 8.300 nan 0.000 0.484 168 D N 0.964 121.218 120.400 -0.244 0.000 2.416 168 D HA 0.116 4.757 4.640 0.003 0.000 0.240 168 D C 0.564 176.748 176.300 -0.193 0.000 1.250 168 D CA 0.275 54.123 54.000 -0.253 0.000 0.967 168 D CB -0.185 40.564 40.800 -0.086 0.000 1.059 168 D HN 0.489 nan 8.370 nan 0.000 0.512 169 Y N 2.803 122.945 120.300 -0.264 0.000 2.097 169 Y HA -0.207 4.345 4.550 0.003 0.000 0.282 169 Y C 2.356 178.248 175.900 -0.015 0.000 1.152 169 Y CA 1.087 59.019 58.100 -0.281 0.000 1.136 169 Y CB -0.382 37.908 38.460 -0.285 0.000 0.975 169 Y HN 0.302 nan 8.280 nan 0.000 0.498 170 K N -0.554 119.945 120.400 0.164 0.000 2.044 170 K HA -0.173 4.149 4.320 0.003 0.000 0.210 170 K C 2.068 178.765 176.600 0.162 0.000 1.049 170 K CA 2.127 58.511 56.287 0.162 0.000 0.927 170 K CB -0.635 31.872 32.500 0.012 0.000 0.713 170 K HN 0.251 nan 8.250 nan 0.000 0.443 171 T N 0.901 115.513 114.554 0.097 0.000 2.788 171 T HA -0.122 4.230 4.350 0.003 0.000 0.268 171 T C 1.945 176.722 174.700 0.128 0.000 1.044 171 T CA 1.320 63.474 62.100 0.091 0.000 1.139 171 T CB -0.191 68.703 68.868 0.043 0.000 0.867 171 T HN 0.355 nan 8.240 nan 0.000 0.454 172 A N 0.974 123.885 122.820 0.151 0.000 1.929 172 A HA 0.081 4.403 4.320 0.003 0.000 0.216 172 A C 2.192 179.986 177.584 0.349 0.000 1.176 172 A CA 0.968 53.107 52.037 0.170 0.000 0.628 172 A CB -0.634 18.386 19.000 0.034 0.000 0.816 172 A HN 0.403 nan 8.150 nan 0.000 0.444 173 L N -0.200 121.254 121.223 0.384 0.000 2.056 173 L HA -0.143 4.199 4.340 0.003 0.000 0.207 173 L C 2.528 179.558 176.870 0.267 0.000 1.078 173 L CA 2.646 57.745 54.840 0.432 0.000 0.749 173 L CB -0.773 41.513 42.059 0.378 0.000 0.901 173 L HN 0.531 nan 8.230 nan 0.000 0.433 174 Q N 0.190 120.123 119.800 0.222 0.000 2.077 174 Q HA -0.280 4.062 4.340 0.003 0.000 0.206 174 Q C 2.020 178.102 176.000 0.137 0.000 0.989 174 Q CA 2.521 58.421 55.803 0.163 0.000 0.853 174 Q CB -0.375 28.449 28.738 0.143 0.000 0.907 174 Q HN 0.659 nan 8.270 nan 0.000 0.418 175 E N -0.389 119.898 120.200 0.144 0.000 2.077 175 E HA -0.151 4.201 4.350 0.003 0.000 0.193 175 E C 1.922 178.591 176.600 0.115 0.000 0.989 175 E CA 1.047 57.517 56.400 0.117 0.000 0.800 175 E CB -0.200 29.568 29.700 0.113 0.000 0.746 175 E HN 0.429 nan 8.360 nan 0.000 0.452 176 I N 0.764 121.427 120.570 0.155 0.000 2.353 176 I HA -0.160 4.012 4.170 0.003 0.000 0.248 176 I C 2.108 178.279 176.117 0.090 0.000 1.119 176 I CA 0.951 62.314 61.300 0.106 0.000 1.417 176 I CB -0.173 37.883 38.000 0.094 0.000 1.078 176 I HN -0.030 nan 8.210 nan 0.000 0.421 177 V N 0.845 120.836 119.914 0.128 0.000 2.323 177 V HA -0.266 3.856 4.120 0.003 0.000 0.244 177 V C 2.487 178.670 176.094 0.148 0.000 1.041 177 V CA 1.811 64.213 62.300 0.169 0.000 1.025 177 V CB -0.667 31.235 31.823 0.132 0.000 0.656 177 V HN 0.397 nan 8.190 nan 0.000 0.451 178 Q N 0.428 120.291 119.800 0.104 0.000 2.096 178 Q HA -0.192 4.150 4.340 0.003 0.000 0.204 178 Q C 2.342 178.375 176.000 0.054 0.000 0.982 178 Q CA 2.472 58.323 55.803 0.080 0.000 0.850 178 Q CB -0.483 28.295 28.738 0.066 0.000 0.901 178 Q HN 0.584 nan 8.270 nan 0.000 0.422 179 S N 0.205 115.929 115.700 0.039 0.000 2.368 179 S HA -0.161 4.311 4.470 0.003 0.000 0.225 179 S C 1.645 176.219 174.600 -0.042 0.000 1.030 179 S CA 1.541 59.744 58.200 0.005 0.000 0.999 179 S CB -0.240 62.963 63.200 0.006 0.000 0.844 179 S HN 0.499 nan 8.310 nan 0.000 0.459 180 E N -0.474 119.675 120.200 -0.085 0.000 2.216 180 E HA -0.026 4.326 4.350 0.003 0.000 0.192 180 E C 1.285 177.621 176.600 -0.439 0.000 0.988 180 E CA 0.736 56.974 56.400 -0.271 0.000 0.834 180 E CB 0.036 29.516 29.700 -0.367 0.000 0.772 180 E HN 0.576 nan 8.360 nan 0.000 0.479 181 H N -0.728 118.342 119.070 -0.000 0.000 3.046 181 H HA 0.231 4.789 4.556 0.003 0.000 0.262 181 H C 0.292 175.620 175.328 0.000 0.000 1.044 181 H CA 0.217 56.263 56.048 -0.002 0.000 1.209 181 H CB 1.021 30.779 29.762 -0.006 0.000 1.507 181 H HN -0.091 nan 8.280 nan 0.000 0.507 182 K N 0.116 120.570 120.400 0.089 0.000 3.407 182 K HA -0.142 4.180 4.320 0.003 0.000 0.312 182 K C -0.240 176.397 176.600 0.062 0.000 1.302 182 K CA 0.925 57.246 56.287 0.058 0.000 0.931 182 K CB -1.887 30.636 32.500 0.039 0.000 1.257 182 K HN 0.311 nan 8.250 nan 0.000 0.454 183 V N -4.017 115.946 119.914 0.081 0.000 3.078 183 V HA 0.898 5.019 4.120 0.003 0.000 0.311 183 V C -2.614 173.511 176.094 0.050 0.000 1.138 183 V CA -2.220 60.111 62.300 0.051 0.000 1.007 183 V CB 2.797 34.637 31.823 0.029 0.000 1.045 183 V HN -0.083 nan 8.190 nan 0.000 0.432 184 P HA 0.499 nan 4.420 nan 0.000 0.282 184 P C -2.900 174.396 177.300 -0.005 0.000 1.259 184 P CA -2.040 61.082 63.100 0.036 0.000 0.826 184 P CB 1.073 32.802 31.700 0.048 0.000 1.064 185 P HA 0.219 nan 4.420 nan 0.000 0.274 185 P C -0.520 176.658 177.300 -0.204 0.000 1.237 185 P CA 0.177 63.191 63.100 -0.143 0.000 0.793 185 P CB 0.835 32.428 31.700 -0.177 0.000 0.977 186 E N 1.177 121.203 120.200 -0.290 0.000 2.238 186 E HA 0.345 4.697 4.350 0.003 0.000 0.267 186 E C -0.919 175.447 176.600 -0.390 0.000 0.887 186 E CA -0.571 55.700 56.400 -0.215 0.000 0.769 186 E CB 1.275 30.920 29.700 -0.091 0.000 1.187 186 E HN 0.401 nan 8.360 nan 0.000 0.416 187 Y N 1.549 121.855 120.300 0.009 0.000 2.328 187 Y HA 0.358 4.910 4.550 0.003 0.000 0.337 187 Y C 0.099 176.005 175.900 0.010 0.000 0.966 187 Y CA -0.807 57.298 58.100 0.009 0.000 1.136 187 Y CB 1.166 39.630 38.460 0.007 0.000 1.170 187 Y HN 0.251 nan 8.280 nan 0.000 0.470 188 I N 5.297 125.931 120.570 0.106 0.000 2.410 188 I HA 0.160 4.332 4.170 0.003 0.000 0.286 188 I C -0.642 175.527 176.117 0.087 0.000 1.009 188 I CA -1.024 60.322 61.300 0.076 0.000 1.111 188 I CB 1.447 39.465 38.000 0.031 0.000 1.262 188 I HN 0.459 nan 8.210 nan 0.000 0.443 189 L N 8.740 130.020 121.223 0.094 0.000 2.407 189 L HA 0.156 4.498 4.340 0.003 0.000 0.282 189 L C 1.023 177.935 176.870 0.069 0.000 1.110 189 L CA 0.381 55.285 54.840 0.106 0.000 0.863 189 L CB 0.737 42.880 42.059 0.138 0.000 1.207 189 L HN 0.525 nan 8.230 nan 0.000 0.454 190 V N 2.469 122.416 119.914 0.056 0.000 3.506 190 V HA 0.387 4.509 4.120 0.003 0.000 0.263 190 V C 0.774 176.877 176.094 0.014 0.000 1.203 190 V CA 0.323 62.641 62.300 0.029 0.000 1.133 190 V CB -0.761 31.075 31.823 0.022 0.000 0.802 190 V HN 0.880 nan 8.190 nan 0.000 0.459 191 R N 0.104 120.611 120.500 0.012 0.000 2.739 191 R HA 0.502 4.843 4.340 0.003 0.000 0.266 191 R C -1.361 174.891 176.300 -0.080 0.000 1.044 191 R CA 0.363 56.446 56.100 -0.028 0.000 0.885 191 R CB 1.725 32.012 30.300 -0.021 0.000 1.260 191 R HN 0.420 nan 8.270 nan 0.000 0.477 192 T N -0.303 114.156 114.554 -0.158 0.000 2.906 192 T HA 0.708 5.060 4.350 0.003 0.000 0.295 192 T C -1.067 173.499 174.700 -0.223 0.000 1.061 192 T CA -0.789 61.115 62.100 -0.328 0.000 1.000 192 T CB 1.935 70.487 68.868 -0.527 0.000 1.103 192 T HN 0.664 nan 8.240 nan 0.000 0.486 193 E N 0.656 120.721 120.200 -0.225 0.000 2.388 193 E HA 0.393 4.744 4.350 0.003 0.000 0.280 193 E C -1.643 174.889 176.600 -0.113 0.000 1.019 193 E CA -1.372 54.948 56.400 -0.133 0.000 0.806 193 E CB 1.556 31.207 29.700 -0.081 0.000 1.246 193 E HN 0.799 nan 8.360 nan 0.000 0.443 194 K N 1.845 122.199 120.400 -0.077 0.000 2.300 194 K HA 0.404 4.726 4.320 0.003 0.000 0.264 194 K C -0.773 175.809 176.600 -0.031 0.000 1.083 194 K CA -0.666 55.590 56.287 -0.051 0.000 0.958 194 K CB 0.539 33.012 32.500 -0.044 0.000 1.318 194 K HN 0.283 nan 8.250 nan 0.000 0.448 195 N N 4.108 122.797 118.700 -0.020 0.000 2.699 195 N HA 0.040 4.782 4.740 0.003 0.000 0.232 195 N C -0.994 174.514 175.510 -0.004 0.000 1.027 195 N CA -0.169 52.875 53.050 -0.010 0.000 0.920 195 N CB 0.856 39.339 38.487 -0.006 0.000 1.148 195 N HN 0.608 nan 8.380 nan 0.000 0.509 196 D N 1.795 122.191 120.400 -0.006 0.000 2.779 196 D HA -0.199 4.443 4.640 0.003 0.000 0.223 196 D C 1.054 177.353 176.300 -0.001 0.000 1.227 196 D CA 1.367 55.364 54.000 -0.004 0.000 0.653 196 D CB -0.570 40.227 40.800 -0.004 0.000 0.973 196 D HN 0.836 nan 8.370 nan 0.000 0.402 197 G N -1.032 107.769 108.800 0.001 0.000 4.359 197 G HA2 -0.003 3.959 3.960 0.003 0.000 0.184 197 G HA3 -0.003 3.959 3.960 0.003 0.000 0.184 197 G C -0.106 174.800 174.900 0.010 0.000 1.095 197 G CA 0.372 45.476 45.100 0.006 0.000 0.970 197 G HN 0.303 nan 8.290 nan 0.000 0.317 198 D N -1.137 119.271 120.400 0.014 0.000 4.052 198 D HA 0.285 4.927 4.640 0.003 0.000 0.347 198 D C -0.854 175.453 176.300 0.010 0.000 1.574 198 D CA -0.624 53.388 54.000 0.019 0.000 0.972 198 D CB 0.951 41.775 40.800 0.040 0.000 1.472 198 D HN 0.224 nan 8.370 nan 0.000 0.623 199 R N 0.787 121.300 120.500 0.023 0.000 2.486 199 R HA 0.666 5.008 4.340 0.003 0.000 0.286 199 R C -0.563 175.757 176.300 0.033 0.000 0.999 199 R CA -0.441 55.637 56.100 -0.036 0.000 0.993 199 R CB 0.798 31.036 30.300 -0.102 0.000 1.084 199 R HN 0.426 nan 8.270 nan 0.000 0.487 200 I N 0.466 121.006 120.570 -0.049 0.000 2.499 200 I HA 0.419 4.591 4.170 0.003 0.000 0.288 200 I C -1.186 174.922 176.117 -0.014 0.000 1.048 200 I CA -1.001 60.351 61.300 0.086 0.000 1.062 200 I CB 1.560 39.601 38.000 0.069 0.000 1.238 200 I HN 0.322 nan 8.210 nan 0.000 0.426 201 F N 4.826 124.772 119.950 -0.008 0.000 2.384 201 F HA 0.549 5.078 4.527 0.003 0.000 0.338 201 F C 0.333 176.133 175.800 0.001 0.000 1.103 201 F CA -0.825 57.170 58.000 -0.007 0.000 1.157 201 F CB 1.695 40.685 39.000 -0.016 0.000 1.167 201 F HN 0.165 nan 8.300 nan 0.000 0.529 202 V N 4.237 124.239 119.914 0.148 0.000 2.378 202 V HA 0.467 4.588 4.120 0.003 0.000 0.288 202 V C -0.421 175.737 176.094 0.106 0.000 1.016 202 V CA -0.734 61.625 62.300 0.099 0.000 0.840 202 V CB 1.435 33.287 31.823 0.048 0.000 0.994 202 V HN 0.526 nan 8.190 nan 0.000 0.431 203 V N 4.613 124.592 119.914 0.108 0.000 2.513 203 V HA 0.482 4.604 4.120 0.003 0.000 0.299 203 V C -0.086 176.064 176.094 0.094 0.000 1.035 203 V CA -0.618 61.751 62.300 0.114 0.000 0.889 203 V CB 2.088 33.995 31.823 0.140 0.000 0.988 203 V HN 0.905 nan 8.190 nan 0.000 0.440 204 E N 2.267 122.511 120.200 0.073 0.000 2.183 204 E HA 0.535 4.886 4.350 0.003 0.000 0.271 204 E C -1.251 175.344 176.600 -0.008 0.000 0.919 204 E CA -0.580 55.838 56.400 0.030 0.000 0.781 204 E CB 2.760 32.464 29.700 0.006 0.000 1.140 204 E HN 0.423 nan 8.360 nan 0.000 0.402 205 V N 4.115 123.991 119.914 -0.062 0.000 2.427 205 V HA 0.470 4.592 4.120 0.003 0.000 0.286 205 V C -0.827 175.151 176.094 -0.194 0.000 1.034 205 V CA -0.290 61.858 62.300 -0.252 0.000 0.893 205 V CB 0.881 32.531 31.823 -0.288 0.000 0.982 205 V HN 0.627 nan 8.190 nan 0.000 0.452 206 R N 4.080 124.444 120.500 -0.228 0.000 2.837 206 R HA 0.826 5.168 4.340 0.003 0.000 0.271 206 R C -1.753 174.442 176.300 -0.175 0.000 0.993 206 R CA -0.851 55.153 56.100 -0.159 0.000 0.931 206 R CB 2.567 32.799 30.300 -0.113 0.000 1.206 206 R HN 0.493 nan 8.270 nan 0.000 0.474 207 V N 2.246 122.059 119.914 -0.169 0.000 2.531 207 V HA 0.211 4.332 4.120 0.003 0.000 0.301 207 V C -0.171 175.817 176.094 -0.176 0.000 1.034 207 V CA -1.009 61.170 62.300 -0.201 0.000 0.865 207 V CB 1.645 33.268 31.823 -0.332 0.000 0.995 207 V HN 0.846 nan 8.190 nan 0.000 0.424 208 N N 3.719 122.342 118.700 -0.128 0.000 2.721 208 N HA -0.232 4.510 4.740 0.003 0.000 0.249 208 N C 1.231 176.698 175.510 -0.072 0.000 1.072 208 N CA 1.566 54.564 53.050 -0.087 0.000 0.710 208 N CB -0.923 37.510 38.487 -0.090 0.000 0.993 208 N HN 1.589 nan 8.380 nan 0.000 0.547 209 G N -1.612 107.146 108.800 -0.071 0.000 2.179 209 G HA2 -0.349 3.613 3.960 0.003 0.000 0.260 209 G HA3 -0.349 3.613 3.960 0.003 0.000 0.260 209 G C -0.031 174.834 174.900 -0.059 0.000 0.977 209 G CA 0.829 45.895 45.100 -0.056 0.000 0.641 209 G HN 0.385 nan 8.290 nan 0.000 0.533 210 K N 1.444 121.798 120.400 -0.077 0.000 2.183 210 K HA 0.480 4.801 4.320 0.003 0.000 0.274 210 K C 0.077 176.632 176.600 -0.076 0.000 1.009 210 K CA -0.313 55.932 56.287 -0.070 0.000 0.888 210 K CB 1.336 33.789 32.500 -0.078 0.000 1.078 210 K HN 0.110 nan 8.250 nan 0.000 0.459 211 T N 3.739 118.259 114.554 -0.056 0.000 2.834 211 T HA 0.181 4.533 4.350 0.003 0.000 0.298 211 T C 1.774 176.443 174.700 -0.051 0.000 0.966 211 T CA -0.027 62.041 62.100 -0.053 0.000 1.141 211 T CB 0.313 69.161 68.868 -0.033 0.000 0.905 211 T HN 0.403 nan 8.240 nan 0.000 0.535 212 I N 1.607 122.142 120.570 -0.059 0.000 2.628 212 I HA 0.312 4.484 4.170 0.003 0.000 0.255 212 I C 1.187 177.291 176.117 -0.021 0.000 1.119 212 I CA 0.252 61.526 61.300 -0.044 0.000 1.448 212 I CB 0.134 38.102 38.000 -0.052 0.000 1.133 212 I HN 0.634 nan 8.210 nan 0.000 0.438 213 A N -0.288 122.521 122.820 -0.018 0.000 2.601 213 A HA 0.673 4.995 4.320 0.003 0.000 0.291 213 A C -0.845 176.745 177.584 0.010 0.000 1.075 213 A CA -0.386 51.652 52.037 0.001 0.000 0.671 213 A CB 1.143 20.151 19.000 0.013 0.000 1.277 213 A HN -0.036 nan 8.150 nan 0.000 0.417 214 T N 0.271 114.836 114.554 0.019 0.000 2.863 214 T HA 0.749 5.101 4.350 0.003 0.000 0.285 214 T C 0.059 174.784 174.700 0.040 0.000 1.009 214 T CA 0.052 62.170 62.100 0.031 0.000 0.989 214 T CB 1.839 70.721 68.868 0.024 0.000 1.004 214 T HN 1.502 nan 8.240 nan 0.000 0.455 215 G N 1.639 110.474 108.800 0.058 0.000 2.571 215 G HA2 0.706 4.668 3.960 0.003 0.000 0.304 215 G HA3 0.706 4.668 3.960 0.003 0.000 0.304 215 G C -1.490 173.453 174.900 0.071 0.000 1.314 215 G CA -0.827 44.309 45.100 0.060 0.000 0.975 215 G HN 0.555 nan 8.290 nan 0.000 0.485 216 K N -0.141 120.304 120.400 0.075 0.000 2.318 216 K HA 0.797 5.119 4.320 0.003 0.000 0.249 216 K C -0.208 176.451 176.600 0.099 0.000 0.942 216 K CA -0.713 55.628 56.287 0.090 0.000 0.808 216 K CB 2.749 35.295 32.500 0.076 0.000 1.189 216 K HN 0.802 nan 8.250 nan 0.000 0.428 217 G N 0.441 109.308 108.800 0.112 0.000 2.608 217 G HA2 0.208 4.170 3.960 0.003 0.000 0.291 217 G HA3 0.208 4.170 3.960 0.003 0.000 0.291 217 G C -0.500 174.477 174.900 0.129 0.000 1.425 217 G CA -0.767 44.379 45.100 0.076 0.000 0.787 217 G HN 0.529 nan 8.290 nan 0.000 0.484 218 R N -0.964 119.576 120.500 0.066 0.000 2.276 218 R HA 0.181 4.523 4.340 0.003 0.000 0.203 218 R C 1.078 177.409 176.300 0.052 0.000 1.017 218 R CA 1.259 57.424 56.100 0.109 0.000 1.010 218 R CB 0.116 30.451 30.300 0.058 0.000 0.900 218 R HN 0.662 nan 8.270 nan 0.000 0.469 219 T N -4.075 110.334 114.554 -0.241 0.000 2.841 219 T HA 0.222 4.574 4.350 0.003 0.000 0.296 219 T C 0.529 174.634 174.700 -0.992 0.000 1.166 219 T CA -1.077 60.562 62.100 -0.768 0.000 1.007 219 T CB 2.406 70.993 68.868 -0.469 0.000 1.253 219 T HN -0.120 nan 8.240 nan 0.000 0.511 220 K N 0.658 120.273 120.400 -1.309 0.000 2.026 220 K HA -0.070 4.251 4.320 0.003 0.000 0.208 220 K C 1.952 178.335 176.600 -0.362 0.000 1.048 220 K CA 1.334 57.222 56.287 -0.665 0.000 0.929 220 K CB -0.232 32.024 32.500 -0.408 0.000 0.713 220 K HN 0.611 nan 8.250 nan 0.000 0.439 221 K N 0.628 120.812 120.400 -0.360 0.000 2.103 221 K HA -0.199 4.123 4.320 0.003 0.000 0.207 221 K C 2.153 178.557 176.600 -0.326 0.000 1.048 221 K CA 1.766 57.875 56.287 -0.297 0.000 0.930 221 K CB -0.048 32.294 32.500 -0.264 0.000 0.716 221 K HN 0.317 nan 8.250 nan 0.000 0.444 222 E N 0.412 120.381 120.200 -0.384 0.000 2.047 222 E HA -0.181 4.171 4.350 0.003 0.000 0.191 222 E C 1.959 178.380 176.600 -0.298 0.000 0.987 222 E CA 0.992 57.097 56.400 -0.491 0.000 0.799 222 E CB -0.027 29.390 29.700 -0.473 0.000 0.752 222 E HN 0.326 nan 8.360 nan 0.000 0.449 223 A N 1.126 123.845 122.820 -0.169 0.000 1.908 223 A HA -0.258 4.063 4.320 0.003 0.000 0.218 223 A C 1.912 179.481 177.584 -0.025 0.000 1.181 223 A CA 1.833 53.849 52.037 -0.035 0.000 0.627 223 A CB -0.593 18.434 19.000 0.044 0.000 0.818 223 A HN 0.326 nan 8.150 nan 0.000 0.445 224 E N -0.189 119.958 120.200 -0.089 0.000 2.085 224 E HA -0.204 4.147 4.350 0.003 0.000 0.194 224 E C 2.069 178.608 176.600 -0.102 0.000 0.994 224 E CA 1.450 57.783 56.400 -0.112 0.000 0.801 224 E CB -0.157 29.325 29.700 -0.364 0.000 0.743 224 E HN 0.604 nan 8.360 nan 0.000 0.453 225 K N 0.568 120.895 120.400 -0.121 0.000 2.057 225 K HA -0.133 4.189 4.320 0.003 0.000 0.206 225 K C 2.141 178.761 176.600 0.033 0.000 1.050 225 K CA 0.816 57.116 56.287 0.021 0.000 0.935 225 K CB 0.030 32.554 32.500 0.041 0.000 0.715 225 K HN 0.022 nan 8.250 nan 0.000 0.439 226 E N 0.786 121.005 120.200 0.033 0.000 2.051 226 E HA -0.145 4.206 4.350 0.003 0.000 0.192 226 E C 2.058 178.643 176.600 -0.024 0.000 0.991 226 E CA 1.195 57.610 56.400 0.024 0.000 0.799 226 E CB -0.166 29.595 29.700 0.102 0.000 0.748 226 E HN 0.283 nan 8.360 nan 0.000 0.449 227 A N 1.265 124.116 122.820 0.051 0.000 1.908 227 A HA -0.135 4.187 4.320 0.003 0.000 0.218 227 A C 2.388 180.038 177.584 0.109 0.000 1.181 227 A CA 2.199 54.291 52.037 0.092 0.000 0.627 227 A CB -0.540 18.563 19.000 0.172 0.000 0.818 227 A HN 0.279 nan 8.150 nan 0.000 0.445 228 A N -0.392 122.529 122.820 0.168 0.000 1.898 228 A HA -0.123 4.198 4.320 0.003 0.000 0.216 228 A C 2.240 179.859 177.584 0.057 0.000 1.181 228 A CA 1.618 53.780 52.037 0.209 0.000 0.620 228 A CB -0.495 18.682 19.000 0.296 0.000 0.819 228 A HN 0.573 nan 8.150 nan 0.000 0.442 229 R N -0.098 120.238 120.500 -0.273 0.000 2.083 229 R HA -0.121 4.221 4.340 0.003 0.000 0.237 229 R C 1.936 178.154 176.300 -0.136 0.000 1.137 229 R CA 1.970 57.721 56.100 -0.581 0.000 0.951 229 R CB -0.440 29.122 30.300 -1.230 0.000 0.851 229 R HN 0.531 nan 8.270 nan 0.000 0.434 230 I N 0.830 121.344 120.570 -0.094 0.000 2.179 230 I HA -0.251 3.921 4.170 0.003 0.000 0.242 230 I C 2.663 178.807 176.117 0.045 0.000 1.088 230 I CA 1.352 62.645 61.300 -0.012 0.000 1.357 230 I CB -0.462 37.532 38.000 -0.011 0.000 1.051 230 I HN 0.331 nan 8.210 nan 0.000 0.409 231 A N 0.122 122.980 122.820 0.063 0.000 1.883 231 A HA -0.295 4.027 4.320 0.003 0.000 0.217 231 A C 2.310 179.958 177.584 0.107 0.000 1.186 231 A CA 1.683 53.764 52.037 0.072 0.000 0.624 231 A CB -1.135 17.910 19.000 0.073 0.000 0.822 231 A HN 0.501 nan 8.150 nan 0.000 0.444 232 Y N 0.786 121.133 120.300 0.078 0.000 2.128 232 Y HA -0.225 4.326 4.550 0.003 0.000 0.284 232 Y C 2.397 178.368 175.900 0.118 0.000 1.154 232 Y CA 2.349 60.529 58.100 0.134 0.000 1.149 232 Y CB -0.236 38.370 38.460 0.242 0.000 0.976 232 Y HN 0.483 nan 8.280 nan 0.000 0.505 233 E N 0.012 120.373 120.200 0.268 0.000 2.110 233 E HA -0.264 4.088 4.350 0.003 0.000 0.193 233 E C 2.162 178.791 176.600 0.047 0.000 0.988 233 E CA 1.390 57.893 56.400 0.172 0.000 0.804 233 E CB -0.195 29.593 29.700 0.147 0.000 0.745 233 E HN 0.433 nan 8.360 nan 0.000 0.458 234 K N 1.365 121.784 120.400 0.031 0.000 2.002 234 K HA -0.118 4.204 4.320 0.003 0.000 0.209 234 K C 1.326 177.908 176.600 -0.030 0.000 1.048 234 K CA 0.945 57.234 56.287 0.004 0.000 0.930 234 K CB -0.139 32.366 32.500 0.008 0.000 0.714 234 K HN 0.065 nan 8.250 nan 0.000 0.438 235 L N 2.519 123.703 121.223 -0.065 0.000 3.168 235 L HA 0.020 4.361 4.340 0.003 0.000 0.253 235 L C 0.028 176.803 176.870 -0.159 0.000 1.384 235 L CA 0.282 55.059 54.840 -0.105 0.000 1.131 235 L CB -0.345 41.642 42.059 -0.120 0.000 1.552 235 L HN 0.319 nan 8.230 nan 0.000 0.431 236 L N 0.643 121.805 121.223 -0.102 0.000 3.088 236 L HA 0.156 4.498 4.340 0.003 0.000 0.337 236 L C 0.432 177.278 176.870 -0.039 0.000 1.293 236 L CA -0.302 54.487 54.840 -0.085 0.000 0.784 236 L CB 0.277 42.291 42.059 -0.074 0.000 1.215 236 L HN 0.318 nan 8.230 nan 0.000 0.581 237 K N 0.000 120.379 120.400 -0.036 0.000 2.780 237 K HA 0.000 4.322 4.320 0.003 0.000 0.191 237 K CA 0.000 56.275 56.287 -0.019 0.000 0.838 237 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 237 K HN 0.000 nan 8.250 nan 0.000 0.543