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 2fc1_1_A DATA FIRST_RESID -3 DATA SEQUENCE GSHMEILWNE AKAFIAECYQ ELGKEEEVKD RLDSIKSEID RTGSYVHTKE DATA SEQUENCE ELEHGAKMAW RNSNRCIGRL FWNSLNVIDR RDVRTKEDVR DALFHHIETA DATA SEQUENCE TNNGKIRPSI TIFPPEEKGE KQVEIWNHQL IRYAGYEXXG ERIGDPASRS DATA SEQUENCE LTAACEQLGW RGERTDFDLL PLIFRMRGDE QPVWYELPRS LVIEVPITHP DATA SEQUENCE DIEAFSDLEL KWYGVPIISD MKLEVGGIHY NAAPFNGWYM GTEIGARNLA DATA SEQUENCE DEKRYDKLKK VASVIGISTN YNTDLWKDQA LVELNKAVLY SYKKQGVSIV DATA SEQUENCE DHHTAASQFK RFEEQEEEAG RKLTGDWTWL IPPISPAATH IFHRSYDNSI DATA SEQUENCE VKPNYFYQDK PYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 -3 G C 0.000 174.899 174.900 -0.002 0.000 0.946 -3 G CA 0.000 45.108 45.100 0.013 0.000 0.502 -2 S N -0.287 115.377 115.700 -0.059 0.000 2.436 -2 S HA 0.040 4.517 4.470 0.013 0.000 0.228 -2 S C 1.974 176.508 174.600 -0.109 0.000 1.014 -2 S CA 1.296 59.430 58.200 -0.109 0.000 0.950 -2 S CB -0.405 62.679 63.200 -0.192 0.000 0.784 -2 S HN 0.440 nan 8.310 nan 0.000 0.504 -1 H N 0.464 119.542 119.070 0.013 0.000 2.389 -1 H HA -0.017 4.547 4.556 0.013 0.000 0.299 -1 H C 2.522 177.874 175.328 0.040 0.000 1.081 -1 H CA 1.835 57.891 56.048 0.013 0.000 1.345 -1 H CB -0.656 29.099 29.762 -0.010 0.000 1.393 -1 H HN 0.628 nan 8.280 nan 0.000 0.520 0 M N 0.999 120.690 119.600 0.152 0.000 2.460 0 M HA 0.002 4.490 4.480 0.013 0.000 0.263 0 M C 2.279 178.661 176.300 0.135 0.000 1.071 0 M CA 2.194 57.564 55.300 0.117 0.000 1.096 0 M CB -1.565 31.073 32.600 0.063 0.000 1.408 0 M HN 0.590 nan 8.290 nan 0.000 0.463 1 E N 0.426 120.697 120.200 0.118 0.000 2.042 1 E HA 0.018 4.375 4.350 0.013 0.000 0.189 1 E C 1.845 178.545 176.600 0.166 0.000 0.974 1 E CA 1.233 57.719 56.400 0.144 0.000 0.806 1 E CB -0.420 29.330 29.700 0.083 0.000 0.769 1 E HN 0.717 nan 8.360 nan 0.000 0.451 2 I N 0.654 121.294 120.570 0.117 0.000 2.208 2 I HA -0.193 3.985 4.170 0.013 0.000 0.245 2 I C 2.682 178.888 176.117 0.148 0.000 1.097 2 I CA 1.195 62.560 61.300 0.108 0.000 1.363 2 I CB -1.011 37.045 38.000 0.093 0.000 1.051 2 I HN 0.322 nan 8.210 nan 0.000 0.413 3 L N 0.723 122.062 121.223 0.193 0.000 1.989 3 L HA -0.240 4.108 4.340 0.013 0.000 0.211 3 L C 2.544 179.581 176.870 0.279 0.000 1.071 3 L CA 1.961 56.944 54.840 0.237 0.000 0.749 3 L CB -0.948 41.255 42.059 0.240 0.000 0.890 3 L HN 0.428 nan 8.230 nan 0.000 0.431 4 W N 0.227 121.559 121.300 0.054 0.000 2.338 4 W HA -0.281 4.386 4.660 0.012 0.000 0.304 4 W C 2.149 178.675 176.519 0.012 0.000 1.212 4 W CA 1.475 58.823 57.345 0.005 0.000 1.264 4 W CB -0.166 29.291 29.460 -0.006 0.000 1.142 4 W HN 0.334 nan 8.180 nan 0.000 0.512 5 N N 0.723 119.390 118.700 -0.056 0.000 2.084 5 N HA -0.197 4.551 4.740 0.013 0.000 0.190 5 N C 1.459 176.885 175.510 -0.140 0.000 1.030 5 N CA 1.790 54.724 53.050 -0.193 0.000 0.849 5 N CB -0.914 37.544 38.487 -0.049 0.000 1.012 5 N HN 0.258 nan 8.380 nan 0.000 0.423 6 E N 1.019 121.214 120.200 -0.007 0.000 2.153 6 E HA -0.055 4.302 4.350 0.013 0.000 0.194 6 E C 1.873 178.529 176.600 0.093 0.000 0.988 6 E CA 0.659 57.091 56.400 0.053 0.000 0.811 6 E CB -0.209 29.550 29.700 0.100 0.000 0.746 6 E HN 0.337 nan 8.360 nan 0.000 0.466 7 A N 1.794 124.650 122.820 0.060 0.000 1.873 7 A HA -0.184 4.143 4.320 0.013 0.000 0.215 7 A C 2.097 179.621 177.584 -0.100 0.000 1.186 7 A CA 1.411 53.489 52.037 0.068 0.000 0.616 7 A CB -0.288 18.646 19.000 -0.109 0.000 0.823 7 A HN 0.099 nan 8.150 nan 0.000 0.442 8 K N -0.239 119.926 120.400 -0.392 0.000 2.032 8 K HA -0.102 4.226 4.320 0.013 0.000 0.209 8 K C 2.342 178.809 176.600 -0.222 0.000 1.048 8 K CA 1.202 57.216 56.287 -0.454 0.000 0.927 8 K CB -0.360 31.728 32.500 -0.687 0.000 0.712 8 K HN 0.437 nan 8.250 nan 0.000 0.441 9 A N 1.239 123.980 122.820 -0.132 0.000 1.877 9 A HA -0.189 4.139 4.320 0.013 0.000 0.216 9 A C 2.025 179.625 177.584 0.027 0.000 1.186 9 A CA 1.360 53.370 52.037 -0.045 0.000 0.620 9 A CB -0.687 18.309 19.000 -0.006 0.000 0.822 9 A HN 0.386 nan 8.150 nan 0.000 0.443 10 F N 0.812 120.752 119.950 -0.016 0.000 2.113 10 F HA -0.123 4.411 4.527 0.012 0.000 0.297 10 F C 1.919 177.759 175.800 0.067 0.000 1.103 10 F CA 1.327 59.356 58.000 0.050 0.000 1.248 10 F CB -0.158 38.913 39.000 0.118 0.000 0.999 10 F HN 0.127 nan 8.300 nan 0.000 0.475 11 I N 1.240 121.632 120.570 -0.295 0.000 2.163 11 I HA -0.284 3.894 4.170 0.013 0.000 0.243 11 I C 2.798 178.705 176.117 -0.351 0.000 1.085 11 I CA 1.477 62.518 61.300 -0.431 0.000 1.347 11 I CB -2.223 35.551 38.000 -0.378 0.000 1.044 11 I HN 0.293 nan 8.210 nan 0.000 0.408 12 A N 0.539 123.211 122.820 -0.247 0.000 1.851 12 A HA -0.282 4.046 4.320 0.013 0.000 0.216 12 A C 2.405 179.931 177.584 -0.097 0.000 1.195 12 A CA 2.144 54.090 52.037 -0.153 0.000 0.622 12 A CB -0.900 18.025 19.000 -0.125 0.000 0.831 12 A HN 0.523 nan 8.150 nan 0.000 0.444 13 E N -0.929 119.205 120.200 -0.110 0.000 2.077 13 E HA -0.225 4.133 4.350 0.013 0.000 0.193 13 E C 2.092 178.651 176.600 -0.068 0.000 0.989 13 E CA 1.387 57.746 56.400 -0.067 0.000 0.800 13 E CB -0.324 29.356 29.700 -0.033 0.000 0.746 13 E HN 0.622 nan 8.360 nan 0.000 0.452 14 C N 0.020 119.199 119.300 -0.201 0.000 2.473 14 C HA -0.142 4.326 4.460 0.013 0.000 0.279 14 C C 2.449 177.436 174.990 -0.005 0.000 1.250 14 C CA 0.858 59.787 59.018 -0.148 0.000 1.713 14 C CB -1.306 26.113 27.740 -0.534 0.000 2.066 14 C HN 0.581 nan 8.230 nan 0.000 0.474 15 Y N 1.398 121.574 120.300 -0.207 0.000 2.384 15 Y HA -0.126 4.432 4.550 0.014 0.000 0.289 15 Y C 2.917 178.758 175.900 -0.099 0.000 1.152 15 Y CA 1.863 59.884 58.100 -0.131 0.000 1.258 15 Y CB -1.314 37.084 38.460 -0.104 0.000 0.979 15 Y HN 0.651 nan 8.280 nan 0.000 0.549 16 Q N 0.629 120.462 119.800 0.056 0.000 2.083 16 Q HA -0.169 4.179 4.340 0.013 0.000 0.198 16 Q C 1.956 177.954 176.000 -0.004 0.000 0.969 16 Q CA 1.741 57.555 55.803 0.017 0.000 0.838 16 Q CB -0.760 27.980 28.738 0.005 0.000 0.900 16 Q HN 0.677 nan 8.270 nan 0.000 0.436 17 E N -0.001 120.195 120.200 -0.006 0.000 2.216 17 E HA 0.072 4.430 4.350 0.013 0.000 0.192 17 E C 1.880 178.427 176.600 -0.089 0.000 0.988 17 E CA 0.701 57.102 56.400 0.002 0.000 0.834 17 E CB 0.100 29.865 29.700 0.109 0.000 0.772 17 E HN 0.570 nan 8.360 nan 0.000 0.479 18 L N -0.398 120.724 121.223 -0.169 0.000 2.558 18 L HA 0.141 4.488 4.340 0.013 0.000 0.225 18 L C 1.334 178.113 176.870 -0.151 0.000 1.128 18 L CA 0.351 55.050 54.840 -0.235 0.000 0.868 18 L CB 0.009 41.853 42.059 -0.359 0.000 1.006 18 L HN 0.265 nan 8.230 nan 0.000 0.454 19 G N 0.890 109.637 108.800 -0.088 0.000 2.143 19 G HA2 -0.307 3.660 3.960 0.013 0.000 0.248 19 G HA3 -0.307 3.660 3.960 0.013 0.000 0.248 19 G C 0.464 175.336 174.900 -0.046 0.000 0.991 19 G CA 0.130 45.198 45.100 -0.053 0.000 0.689 19 G HN 0.430 nan 8.290 nan 0.000 0.522 20 K N -0.061 120.306 120.400 -0.054 0.000 3.109 20 K HA 0.510 4.838 4.320 0.013 0.000 0.214 20 K C 1.640 178.321 176.600 0.135 0.000 1.196 20 K CA 0.502 56.785 56.287 -0.008 0.000 1.115 20 K CB 0.269 32.673 32.500 -0.159 0.000 1.103 20 K HN 0.442 nan 8.250 nan 0.000 0.467 21 E N 1.493 121.742 120.200 0.082 0.000 2.153 21 E HA -0.217 4.140 4.350 0.013 0.000 0.194 21 E C 1.476 178.118 176.600 0.069 0.000 0.988 21 E CA 1.619 58.066 56.400 0.079 0.000 0.811 21 E CB -0.483 29.237 29.700 0.034 0.000 0.746 21 E HN 0.513 nan 8.360 nan 0.000 0.466 22 E N 0.738 120.975 120.200 0.063 0.000 2.152 22 E HA -0.059 4.298 4.350 0.013 0.000 0.192 22 E C 1.781 178.419 176.600 0.064 0.000 0.983 22 E CA 1.163 57.592 56.400 0.048 0.000 0.818 22 E CB -0.088 29.634 29.700 0.036 0.000 0.758 22 E HN 0.736 nan 8.360 nan 0.000 0.467 23 E N 0.813 121.086 120.200 0.122 0.000 2.478 23 E HA -0.046 4.312 4.350 0.013 0.000 0.198 23 E C 1.594 178.241 176.600 0.078 0.000 1.046 23 E CA 0.319 56.812 56.400 0.155 0.000 0.870 23 E CB 0.092 29.952 29.700 0.266 0.000 0.818 23 E HN 0.104 nan 8.360 nan 0.000 0.527 24 V N 1.924 121.833 119.914 -0.007 0.000 2.295 24 V HA -0.337 3.791 4.120 0.013 0.000 0.246 24 V C 2.718 178.733 176.094 -0.132 0.000 1.049 24 V CA 2.547 64.723 62.300 -0.207 0.000 1.024 24 V CB -0.997 30.728 31.823 -0.163 0.000 0.648 24 V HN 0.399 nan 8.190 nan 0.000 0.447 25 K N 0.107 120.476 120.400 -0.051 0.000 2.001 25 K HA -0.316 4.012 4.320 0.013 0.000 0.214 25 K C 1.879 178.477 176.600 -0.003 0.000 1.050 25 K CA 2.235 58.510 56.287 -0.019 0.000 0.934 25 K CB -1.305 31.195 32.500 -0.000 0.000 0.718 25 K HN 0.579 nan 8.250 nan 0.000 0.443 26 D N -0.572 119.833 120.400 0.008 0.000 2.178 26 D HA -0.121 4.527 4.640 0.013 0.000 0.201 26 D C 2.139 178.453 176.300 0.023 0.000 0.980 26 D CA 1.372 55.386 54.000 0.023 0.000 0.842 26 D CB -0.078 40.744 40.800 0.037 0.000 0.948 26 D HN 0.366 nan 8.370 nan 0.000 0.472 27 R N 0.734 121.233 120.500 -0.003 0.000 2.115 27 R HA 0.043 4.390 4.340 0.013 0.000 0.226 27 R C 2.202 178.494 176.300 -0.014 0.000 1.100 27 R CA 0.697 56.791 56.100 -0.011 0.000 0.980 27 R CB -0.660 29.574 30.300 -0.109 0.000 0.875 27 R HN 0.181 nan 8.270 nan 0.000 0.445 28 L N 0.069 121.282 121.223 -0.018 0.000 2.217 28 L HA -0.086 4.262 4.340 0.013 0.000 0.211 28 L C 1.574 178.539 176.870 0.159 0.000 1.107 28 L CA 1.098 55.992 54.840 0.090 0.000 0.783 28 L CB -0.368 41.742 42.059 0.086 0.000 0.919 28 L HN 0.235 nan 8.230 nan 0.000 0.442 29 D N -0.378 120.067 120.400 0.075 0.000 2.117 29 D HA -0.127 4.521 4.640 0.013 0.000 0.198 29 D C 2.286 178.586 176.300 -0.001 0.000 0.982 29 D CA 1.347 55.363 54.000 0.028 0.000 0.828 29 D CB 0.183 40.993 40.800 0.018 0.000 0.967 29 D HN 0.189 nan 8.370 nan 0.000 0.464 30 S N 0.755 116.468 115.700 0.022 0.000 2.368 30 S HA -0.099 4.378 4.470 0.013 0.000 0.225 30 S C 2.225 176.837 174.600 0.019 0.000 1.030 30 S CA 0.564 58.780 58.200 0.027 0.000 0.999 30 S CB -0.095 63.139 63.200 0.056 0.000 0.844 30 S HN 0.274 nan 8.310 nan 0.000 0.459 31 I N 1.152 121.734 120.570 0.019 0.000 2.252 31 I HA -0.157 4.021 4.170 0.013 0.000 0.245 31 I C 2.495 178.567 176.117 -0.074 0.000 1.102 31 I CA 1.052 62.338 61.300 -0.023 0.000 1.385 31 I CB -0.255 37.669 38.000 -0.127 0.000 1.064 31 I HN 0.181 nan 8.210 nan 0.000 0.414 32 K N 1.318 121.613 120.400 -0.175 0.000 2.032 32 K HA -0.144 4.184 4.320 0.013 0.000 0.209 32 K C 2.128 178.554 176.600 -0.290 0.000 1.048 32 K CA 2.007 57.989 56.287 -0.508 0.000 0.927 32 K CB -0.419 31.689 32.500 -0.654 0.000 0.712 32 K HN 0.062 nan 8.250 nan 0.000 0.441 33 S N 0.370 115.972 115.700 -0.163 0.000 2.402 33 S HA -0.088 4.390 4.470 0.013 0.000 0.229 33 S C 1.777 176.342 174.600 -0.058 0.000 1.021 33 S CA 1.118 59.258 58.200 -0.101 0.000 0.974 33 S CB -0.231 62.933 63.200 -0.060 0.000 0.800 33 S HN 0.430 nan 8.310 nan 0.000 0.484 34 E N 0.711 120.896 120.200 -0.025 0.000 2.106 34 E HA -0.075 4.283 4.350 0.013 0.000 0.192 34 E C 1.811 178.427 176.600 0.027 0.000 0.984 34 E CA 0.853 57.269 56.400 0.026 0.000 0.806 34 E CB -0.082 29.671 29.700 0.088 0.000 0.750 34 E HN 0.483 nan 8.360 nan 0.000 0.458 35 I N 1.267 121.841 120.570 0.006 0.000 2.315 35 I HA -0.233 3.944 4.170 0.013 0.000 0.248 35 I C 1.730 177.832 176.117 -0.026 0.000 1.117 35 I CA 0.793 62.102 61.300 0.015 0.000 1.404 35 I CB -0.197 37.805 38.000 0.004 0.000 1.071 35 I HN 0.067 nan 8.210 nan 0.000 0.419 36 D N 0.589 120.948 120.400 -0.070 0.000 2.103 36 D HA -0.136 4.512 4.640 0.013 0.000 0.199 36 D C 2.217 178.495 176.300 -0.037 0.000 0.978 36 D CA 0.861 54.820 54.000 -0.068 0.000 0.829 36 D CB -0.292 40.449 40.800 -0.098 0.000 0.981 36 D HN 0.202 nan 8.370 nan 0.000 0.464 37 R N 0.375 120.857 120.500 -0.029 0.000 2.070 37 R HA -0.127 4.221 4.340 0.013 0.000 0.233 37 R C 2.181 178.478 176.300 -0.005 0.000 1.137 37 R CA 2.166 58.257 56.100 -0.015 0.000 0.945 37 R CB -0.171 30.125 30.300 -0.008 0.000 0.845 37 R HN 0.352 nan 8.270 nan 0.000 0.430 38 T N -5.070 109.486 114.554 0.003 0.000 3.044 38 T HA 0.253 4.611 4.350 0.013 0.000 0.237 38 T C 1.268 175.971 174.700 0.006 0.000 1.001 38 T CA 0.742 62.846 62.100 0.007 0.000 1.160 38 T CB 0.694 69.571 68.868 0.014 0.000 0.889 38 T HN 0.364 nan 8.240 nan 0.000 0.442 39 G N -0.021 108.788 108.800 0.016 0.000 2.174 39 G HA2 0.228 4.196 3.960 0.013 0.000 0.140 39 G HA3 0.228 4.196 3.960 0.013 0.000 0.140 39 G C -0.027 174.896 174.900 0.038 0.000 1.031 39 G CA 0.285 45.397 45.100 0.020 0.000 0.728 39 G HN 1.047 nan 8.290 nan 0.000 0.496 40 S N -1.391 114.346 115.700 0.062 0.000 2.663 40 S HA 0.732 5.210 4.470 0.013 0.000 0.264 40 S C -1.621 173.078 174.600 0.164 0.000 1.112 40 S CA 0.094 58.350 58.200 0.093 0.000 0.823 40 S CB 0.854 64.049 63.200 -0.009 0.000 1.111 40 S HN 1.805 nan 8.310 nan 0.000 0.476 41 Y N -0.618 119.660 120.300 -0.037 0.000 2.581 41 Y HA 0.857 5.415 4.550 0.013 0.000 0.345 41 Y C -1.464 174.387 175.900 -0.082 0.000 1.036 41 Y CA -1.163 56.917 58.100 -0.033 0.000 1.042 41 Y CB 0.902 39.366 38.460 0.007 0.000 1.289 41 Y HN 0.372 nan 8.280 nan 0.000 0.471 42 V N 4.217 124.127 119.914 -0.006 0.000 2.347 42 V HA 0.260 4.388 4.120 0.013 0.000 0.280 42 V C -0.077 176.064 176.094 0.079 0.000 1.021 42 V CA -0.668 61.597 62.300 -0.058 0.000 0.847 42 V CB 0.335 32.188 31.823 0.048 0.000 0.990 42 V HN 0.808 nan 8.190 nan 0.000 0.444 43 H N 2.548 121.667 119.070 0.081 0.000 2.836 43 H HA 0.204 4.767 4.556 0.012 0.000 0.368 43 H C 0.738 176.190 175.328 0.205 0.000 1.164 43 H CA 0.338 56.516 56.048 0.215 0.000 1.425 43 H CB 1.097 30.980 29.762 0.201 0.000 1.414 43 H HN 0.775 nan 8.280 nan 0.000 0.614 44 T N -1.146 113.641 114.554 0.389 0.000 2.902 44 T HA 0.204 4.562 4.350 0.013 0.000 0.280 44 T C 1.372 176.189 174.700 0.195 0.000 0.992 44 T CA -1.003 61.246 62.100 0.249 0.000 1.015 44 T CB 1.436 70.442 68.868 0.230 0.000 1.044 44 T HN 0.443 nan 8.240 nan 0.000 0.520 45 K N 0.257 120.735 120.400 0.130 0.000 2.074 45 K HA -0.190 4.137 4.320 0.013 0.000 0.209 45 K C 2.266 178.918 176.600 0.085 0.000 1.048 45 K CA 1.872 58.214 56.287 0.091 0.000 0.926 45 K CB -0.140 32.397 32.500 0.062 0.000 0.713 45 K HN 0.849 nan 8.250 nan 0.000 0.444 46 E N 1.158 121.408 120.200 0.083 0.000 2.072 46 E HA -0.216 4.142 4.350 0.013 0.000 0.191 46 E C 1.633 178.303 176.600 0.117 0.000 0.985 46 E CA 1.240 57.678 56.400 0.063 0.000 0.801 46 E CB 0.177 29.874 29.700 -0.004 0.000 0.750 46 E HN 0.308 nan 8.360 nan 0.000 0.452 47 E N 0.790 121.094 120.200 0.174 0.000 2.031 47 E HA -0.199 4.158 4.350 0.013 0.000 0.193 47 E C 2.422 179.125 176.600 0.170 0.000 0.994 47 E CA 1.573 58.138 56.400 0.276 0.000 0.800 47 E CB -0.319 29.637 29.700 0.427 0.000 0.752 47 E HN 0.431 nan 8.360 nan 0.000 0.447 48 L N -0.172 121.056 121.223 0.010 0.000 2.156 48 L HA -0.012 4.336 4.340 0.013 0.000 0.208 48 L C 2.366 179.213 176.870 -0.039 0.000 1.095 48 L CA 1.486 56.247 54.840 -0.132 0.000 0.770 48 L CB -0.306 41.666 42.059 -0.145 0.000 0.914 48 L HN 0.044 nan 8.230 nan 0.000 0.439 49 E N 0.022 120.249 120.200 0.046 0.000 2.077 49 E HA -0.332 4.025 4.350 0.013 0.000 0.193 49 E C 2.061 178.749 176.600 0.146 0.000 0.989 49 E CA 1.681 58.127 56.400 0.076 0.000 0.800 49 E CB -0.158 29.593 29.700 0.085 0.000 0.746 49 E HN 0.714 nan 8.360 nan 0.000 0.452 50 H N -1.118 118.014 119.070 0.103 0.000 2.497 50 H HA 0.166 4.730 4.556 0.012 0.000 0.282 50 H C 1.735 177.186 175.328 0.205 0.000 1.003 50 H CA 1.310 57.457 56.048 0.165 0.000 1.307 50 H CB 0.023 29.871 29.762 0.143 0.000 1.437 50 H HN 0.240 nan 8.280 nan 0.000 0.544 51 G N -0.268 108.654 108.800 0.202 0.000 2.422 51 G HA2 -0.196 3.771 3.960 0.013 0.000 0.218 51 G HA3 -0.196 3.771 3.960 0.013 0.000 0.218 51 G C 1.797 176.664 174.900 -0.055 0.000 1.140 51 G CA 0.586 45.749 45.100 0.105 0.000 0.775 51 G HN 0.507 nan 8.290 nan 0.000 0.545 52 A N 0.666 123.458 122.820 -0.047 0.000 1.968 52 A HA 0.100 4.428 4.320 0.013 0.000 0.217 52 A C 2.284 179.941 177.584 0.122 0.000 1.169 52 A CA 1.703 53.727 52.037 -0.022 0.000 0.638 52 A CB -0.199 18.803 19.000 0.004 0.000 0.812 52 A HN 0.379 nan 8.150 nan 0.000 0.446 53 K N -0.728 119.752 120.400 0.134 0.000 2.076 53 K HA 0.050 4.378 4.320 0.013 0.000 0.204 53 K C 2.059 178.779 176.600 0.200 0.000 1.051 53 K CA 1.386 57.849 56.287 0.294 0.000 0.949 53 K CB -0.272 32.392 32.500 0.274 0.000 0.726 53 K HN 0.445 nan 8.250 nan 0.000 0.443 54 M N 0.715 120.291 119.600 -0.041 0.000 2.108 54 M HA -0.171 4.317 4.480 0.013 0.000 0.261 54 M C 2.500 178.745 176.300 -0.092 0.000 1.066 54 M CA 1.667 56.876 55.300 -0.153 0.000 1.107 54 M CB -0.521 32.035 32.600 -0.073 0.000 1.356 54 M HN 0.217 nan 8.290 nan 0.000 0.406 55 A N -0.086 122.692 122.820 -0.070 0.000 1.908 55 A HA -0.220 4.107 4.320 0.013 0.000 0.218 55 A C 1.897 179.544 177.584 0.104 0.000 1.181 55 A CA 1.515 53.458 52.037 -0.156 0.000 0.627 55 A CB -1.168 17.499 19.000 -0.554 0.000 0.818 55 A HN 0.763 nan 8.150 nan 0.000 0.445 56 W N 0.928 122.266 121.300 0.062 0.000 2.358 56 W HA -0.123 4.544 4.660 0.011 0.000 0.303 56 W C 2.295 178.765 176.519 -0.081 0.000 1.208 56 W CA 1.505 58.868 57.345 0.031 0.000 1.274 56 W CB -0.660 28.813 29.460 0.021 0.000 1.138 56 W HN 0.380 nan 8.180 nan 0.000 0.515 57 R N 0.331 120.817 120.500 -0.023 0.000 2.152 57 R HA -0.149 4.199 4.340 0.013 0.000 0.232 57 R C 1.210 177.451 176.300 -0.099 0.000 1.117 57 R CA 1.634 57.566 56.100 -0.281 0.000 0.981 57 R CB -0.435 29.453 30.300 -0.687 0.000 0.870 57 R HN 0.065 nan 8.270 nan 0.000 0.451 58 N N -0.095 118.567 118.700 -0.064 0.000 2.270 58 N HA 0.021 4.769 4.740 0.013 0.000 0.198 58 N C -0.616 174.863 175.510 -0.052 0.000 1.117 58 N CA 0.234 53.253 53.050 -0.051 0.000 0.845 58 N CB 1.032 39.471 38.487 -0.080 0.000 0.980 58 N HN -0.051 nan 8.380 nan 0.000 0.486 59 S N 1.996 117.689 115.700 -0.013 0.000 3.065 59 S HA 0.122 4.599 4.470 0.013 0.000 0.311 59 S C 1.097 175.653 174.600 -0.074 0.000 1.204 59 S CA -0.532 57.635 58.200 -0.055 0.000 1.040 59 S CB 0.038 63.240 63.200 0.004 0.000 1.436 59 S HN 0.192 nan 8.310 nan 0.000 0.532 60 N N 3.215 121.855 118.700 -0.099 0.000 2.182 60 N HA -0.184 4.564 4.740 0.013 0.000 0.192 60 N C 1.410 176.837 175.510 -0.138 0.000 1.007 60 N CA 1.396 54.398 53.050 -0.080 0.000 0.873 60 N CB -0.076 38.357 38.487 -0.090 0.000 0.998 60 N HN 0.543 nan 8.380 nan 0.000 0.436 61 R N -1.125 119.252 120.500 -0.205 0.000 2.297 61 R HA 0.177 4.525 4.340 0.013 0.000 0.197 61 R C 0.104 176.353 176.300 -0.086 0.000 0.943 61 R CA -0.104 55.887 56.100 -0.182 0.000 1.038 61 R CB 0.098 30.120 30.300 -0.462 0.000 0.957 61 R HN 0.092 nan 8.270 nan 0.000 0.484 62 C N 0.719 119.951 119.300 -0.113 0.000 2.347 62 C HA 0.286 4.754 4.460 0.013 0.000 0.353 62 C C 1.825 176.670 174.990 -0.242 0.000 1.273 62 C CA -0.732 58.236 59.018 -0.084 0.000 1.861 62 C CB -0.296 27.471 27.740 0.045 0.000 2.420 62 C HN 0.518 nan 8.230 nan 0.000 0.542 63 I N 3.955 124.362 120.570 -0.271 0.000 3.030 63 I HA 0.178 4.355 4.170 0.013 0.000 0.270 63 I C 1.842 177.883 176.117 -0.127 0.000 1.211 63 I CA 0.918 61.930 61.300 -0.480 0.000 1.479 63 I CB 0.061 37.861 38.000 -0.334 0.000 1.105 63 I HN 0.901 nan 8.210 nan 0.000 0.447 64 G N 0.315 109.129 108.800 0.023 0.000 3.440 64 G HA2 0.061 4.029 3.960 0.013 0.000 0.263 64 G HA3 0.061 4.029 3.960 0.013 0.000 0.263 64 G C 1.144 176.084 174.900 0.068 0.000 1.236 64 G CA -0.382 44.825 45.100 0.179 0.000 0.927 64 G HN 0.253 nan 8.290 nan 0.000 0.530 65 R N -0.499 119.843 120.500 -0.263 0.000 2.285 65 R HA 0.003 4.350 4.340 0.013 0.000 0.213 65 R C 2.136 177.893 176.300 -0.905 0.000 1.068 65 R CA 0.161 55.736 56.100 -0.876 0.000 1.004 65 R CB -0.092 29.460 30.300 -1.247 0.000 0.873 65 R HN 0.407 nan 8.270 nan 0.000 0.467 66 L N 0.014 120.888 121.223 -0.582 0.000 2.265 66 L HA -0.104 4.244 4.340 0.013 0.000 0.215 66 L C 0.741 177.240 176.870 -0.617 0.000 1.117 66 L CA 1.688 56.276 54.840 -0.420 0.000 0.782 66 L CB -0.052 41.628 42.059 -0.632 0.000 0.914 66 L HN -0.003 nan 8.230 nan 0.000 0.441 67 F N -0.891 118.885 119.950 -0.290 0.000 2.668 67 F HA 0.088 4.623 4.527 0.014 0.000 0.297 67 F C 1.602 176.952 175.800 -0.751 0.000 1.124 67 F CA -0.553 57.248 58.000 -0.331 0.000 1.353 67 F CB -0.933 38.060 39.000 -0.011 0.000 0.992 67 F HN 0.283 nan 8.300 nan 0.000 0.524 68 W N 0.472 121.176 121.300 -0.993 0.000 2.321 68 W HA -0.267 4.401 4.660 0.014 0.000 0.306 68 W C 1.150 177.532 176.519 -0.228 0.000 1.217 68 W CA 1.547 58.283 57.345 -1.015 0.000 1.257 68 W CB -1.059 27.941 29.460 -0.767 0.000 1.145 68 W HN 0.161 nan 8.180 nan 0.000 0.509 69 N N 1.247 119.284 118.700 -1.105 0.000 2.521 69 N HA -0.100 4.648 4.740 0.013 0.000 0.188 69 N C 1.442 176.789 175.510 -0.272 0.000 1.146 69 N CA 1.331 53.889 53.050 -0.821 0.000 0.893 69 N CB -0.296 37.428 38.487 -1.272 0.000 0.975 69 N HN 0.230 nan 8.380 nan 0.000 0.451 70 S N -1.086 114.553 115.700 -0.102 0.000 2.539 70 S HA 0.155 4.633 4.470 0.013 0.000 0.221 70 S C 0.381 175.081 174.600 0.167 0.000 0.987 70 S CA -0.643 57.589 58.200 0.053 0.000 0.929 70 S CB -0.236 63.032 63.200 0.112 0.000 0.832 70 S HN 0.177 nan 8.310 nan 0.000 0.492 71 L N 3.691 125.077 121.223 0.272 0.000 2.559 71 L HA 0.288 4.635 4.340 0.013 0.000 0.274 71 L C 0.034 176.986 176.870 0.137 0.000 1.205 71 L CA 0.279 55.292 54.840 0.289 0.000 0.907 71 L CB -0.142 42.148 42.059 0.386 0.000 1.153 71 L HN 0.266 nan 8.230 nan 0.000 0.490 72 N N 4.383 123.131 118.700 0.080 0.000 2.415 72 N HA 0.166 4.914 4.740 0.013 0.000 0.250 72 N C -1.203 174.312 175.510 0.009 0.000 1.127 72 N CA -0.338 52.730 53.050 0.030 0.000 0.945 72 N CB 0.399 38.884 38.487 -0.004 0.000 1.196 72 N HN 0.394 nan 8.380 nan 0.000 0.499 73 V N 5.308 125.235 119.914 0.022 0.000 2.432 73 V HA 0.315 4.443 4.120 0.013 0.000 0.271 73 V C 0.612 176.697 176.094 -0.016 0.000 1.046 73 V CA -0.505 61.799 62.300 0.007 0.000 0.945 73 V CB 0.490 32.325 31.823 0.020 0.000 0.992 73 V HN 0.495 nan 8.190 nan 0.000 0.471 74 I N 3.873 124.420 120.570 -0.040 0.000 2.354 74 I HA 0.305 4.483 4.170 0.013 0.000 0.286 74 I C -0.277 175.786 176.117 -0.090 0.000 1.007 74 I CA -0.394 60.875 61.300 -0.052 0.000 1.167 74 I CB 1.483 39.457 38.000 -0.044 0.000 1.320 74 I HN 0.509 nan 8.210 nan 0.000 0.458 75 D N 6.901 127.259 120.400 -0.070 0.000 2.352 75 D HA 0.159 4.807 4.640 0.013 0.000 0.245 75 D C 0.177 176.422 176.300 -0.093 0.000 1.224 75 D CA -0.063 53.893 54.000 -0.073 0.000 0.879 75 D CB 0.712 41.498 40.800 -0.024 0.000 1.057 75 D HN 0.284 nan 8.370 nan 0.000 0.491 76 R N 3.902 124.313 120.500 -0.149 0.000 2.816 76 R HA 0.192 4.540 4.340 0.013 0.000 0.382 76 R C 0.738 177.028 176.300 -0.016 0.000 1.140 76 R CA -0.199 55.817 56.100 -0.139 0.000 1.050 76 R CB 0.280 30.384 30.300 -0.327 0.000 1.396 76 R HN 0.401 nan 8.270 nan 0.000 0.583 77 R N 0.708 121.228 120.500 0.033 0.000 2.313 77 R HA -0.036 4.311 4.340 0.013 0.000 0.199 77 R C 0.604 176.958 176.300 0.090 0.000 0.958 77 R CA 0.827 56.990 56.100 0.104 0.000 1.047 77 R CB 0.255 30.629 30.300 0.123 0.000 0.955 77 R HN 0.238 nan 8.270 nan 0.000 0.481 78 D N 0.194 120.632 120.400 0.062 0.000 2.349 78 D HA -0.047 4.600 4.640 0.013 0.000 0.214 78 D C 0.735 177.070 176.300 0.059 0.000 1.063 78 D CA -0.091 53.940 54.000 0.051 0.000 0.847 78 D CB -0.122 40.696 40.800 0.029 0.000 0.933 78 D HN 0.009 nan 8.370 nan 0.000 0.513 79 V N -0.998 118.971 119.914 0.092 0.000 2.637 79 V HA 0.348 4.476 4.120 0.013 0.000 0.296 79 V C 0.813 176.954 176.094 0.079 0.000 1.046 79 V CA -0.450 61.910 62.300 0.099 0.000 1.066 79 V CB 1.596 33.526 31.823 0.178 0.000 0.968 79 V HN -0.106 nan 8.190 nan 0.000 0.483 80 R N 2.281 122.814 120.500 0.055 0.000 2.383 80 R HA 0.216 4.564 4.340 0.013 0.000 0.205 80 R C 0.913 177.239 176.300 0.044 0.000 0.875 80 R CA 0.918 57.045 56.100 0.046 0.000 1.039 80 R CB 0.039 30.360 30.300 0.035 0.000 1.267 80 R HN 0.912 nan 8.270 nan 0.000 0.635 81 T N -0.964 113.617 114.554 0.044 0.000 2.952 81 T HA 0.295 4.653 4.350 0.013 0.000 0.286 81 T C 1.011 175.762 174.700 0.086 0.000 1.024 81 T CA -0.792 61.340 62.100 0.054 0.000 1.029 81 T CB 2.402 71.293 68.868 0.038 0.000 1.094 81 T HN 0.106 nan 8.240 nan 0.000 0.515 82 K N 0.242 120.725 120.400 0.139 0.000 2.283 82 K HA -0.060 4.267 4.320 0.013 0.000 0.202 82 K C 1.418 178.147 176.600 0.215 0.000 1.048 82 K CA 1.237 57.708 56.287 0.306 0.000 0.948 82 K CB -0.130 32.518 32.500 0.246 0.000 0.742 82 K HN 0.581 nan 8.250 nan 0.000 0.458 83 E N 1.302 121.540 120.200 0.064 0.000 2.112 83 E HA -0.102 4.255 4.350 0.013 0.000 0.190 83 E C 1.434 177.984 176.600 -0.083 0.000 0.979 83 E CA 1.165 57.531 56.400 -0.056 0.000 0.814 83 E CB 0.019 29.698 29.700 -0.035 0.000 0.762 83 E HN 0.331 nan 8.360 nan 0.000 0.460 84 D N -0.172 120.213 120.400 -0.026 0.000 2.117 84 D HA -0.116 4.532 4.640 0.013 0.000 0.197 84 D C 1.957 178.239 176.300 -0.030 0.000 0.987 84 D CA 0.852 54.842 54.000 -0.017 0.000 0.829 84 D CB -0.228 40.586 40.800 0.023 0.000 0.961 84 D HN 0.034 nan 8.370 nan 0.000 0.460 85 V N 1.066 120.925 119.914 -0.092 0.000 2.307 85 V HA -0.202 3.926 4.120 0.013 0.000 0.245 85 V C 2.588 178.450 176.094 -0.387 0.000 1.045 85 V CA 1.519 63.641 62.300 -0.296 0.000 1.024 85 V CB -0.463 30.871 31.823 -0.815 0.000 0.651 85 V HN 0.144 nan 8.190 nan 0.000 0.449 86 R N 0.172 120.447 120.500 -0.374 0.000 2.083 86 R HA -0.219 4.129 4.340 0.013 0.000 0.237 86 R C 2.004 177.899 176.300 -0.674 0.000 1.137 86 R CA 2.276 58.034 56.100 -0.569 0.000 0.951 86 R CB -0.430 29.384 30.300 -0.811 0.000 0.851 86 R HN 0.511 nan 8.270 nan 0.000 0.434 87 D N 0.115 120.292 120.400 -0.372 0.000 2.144 87 D HA -0.091 4.557 4.640 0.013 0.000 0.200 87 D C 1.715 178.023 176.300 0.015 0.000 0.978 87 D CA 1.353 55.264 54.000 -0.150 0.000 0.833 87 D CB -0.210 40.553 40.800 -0.062 0.000 0.961 87 D HN 0.389 nan 8.370 nan 0.000 0.470 88 A N 0.766 123.595 122.820 0.016 0.000 1.898 88 A HA -0.101 4.227 4.320 0.013 0.000 0.216 88 A C 2.365 180.064 177.584 0.192 0.000 1.181 88 A CA 0.839 52.942 52.037 0.111 0.000 0.620 88 A CB -0.714 18.378 19.000 0.154 0.000 0.819 88 A HN 0.193 nan 8.150 nan 0.000 0.442 89 L N -1.712 119.585 121.223 0.122 0.000 2.093 89 L HA -0.133 4.215 4.340 0.013 0.000 0.208 89 L C 2.473 179.505 176.870 0.270 0.000 1.085 89 L CA 0.975 55.901 54.840 0.142 0.000 0.755 89 L CB -0.647 41.407 42.059 -0.008 0.000 0.904 89 L HN 0.283 nan 8.230 nan 0.000 0.435 90 F N -0.325 119.673 119.950 0.079 0.000 2.134 90 F HA -0.214 4.317 4.527 0.008 0.000 0.299 90 F C 2.724 178.576 175.800 0.088 0.000 1.097 90 F CA 1.266 59.305 58.000 0.064 0.000 1.264 90 F CB -1.209 37.816 39.000 0.042 0.000 1.001 90 F HN 0.237 nan 8.300 nan 0.000 0.479 91 H N -0.998 118.209 119.070 0.228 0.000 2.353 91 H HA -0.193 4.363 4.556 -0.000 0.000 0.300 91 H C 2.454 177.842 175.328 0.100 0.000 1.090 91 H CA 1.924 58.045 56.048 0.121 0.000 1.327 91 H CB -0.411 29.389 29.762 0.064 0.000 1.383 91 H HN 0.179 nan 8.280 nan 0.000 0.508 92 H N 1.142 120.234 119.070 0.036 0.000 2.319 92 H HA -0.116 4.449 4.556 0.016 0.000 0.299 92 H C 2.577 177.864 175.328 -0.069 0.000 1.092 92 H CA 1.840 57.864 56.048 -0.039 0.000 1.302 92 H CB -0.258 29.513 29.762 0.014 0.000 1.373 92 H HN 0.402 nan 8.280 nan 0.000 0.497 93 I N 0.524 121.217 120.570 0.205 0.000 2.226 93 I HA -0.247 3.930 4.170 0.013 0.000 0.245 93 I C 2.753 178.880 176.117 0.016 0.000 1.100 93 I CA 1.574 62.945 61.300 0.118 0.000 1.374 93 I CB -0.349 37.704 38.000 0.089 0.000 1.057 93 I HN 0.350 nan 8.210 nan 0.000 0.413 94 E N 0.366 120.545 120.200 -0.036 0.000 2.031 94 E HA -0.256 4.101 4.350 0.013 0.000 0.193 94 E C 2.208 178.726 176.600 -0.136 0.000 0.994 94 E CA 1.907 58.257 56.400 -0.083 0.000 0.800 94 E CB -0.027 29.625 29.700 -0.080 0.000 0.752 94 E HN 0.281 nan 8.360 nan 0.000 0.447 95 T N -0.675 113.716 114.554 -0.273 0.000 2.867 95 T HA -0.046 4.311 4.350 0.013 0.000 0.268 95 T C 1.630 176.228 174.700 -0.171 0.000 1.057 95 T CA 1.315 63.250 62.100 -0.275 0.000 1.136 95 T CB -0.205 68.377 68.868 -0.477 0.000 0.874 95 T HN 0.315 nan 8.240 nan 0.000 0.466 96 A N 0.430 123.158 122.820 -0.154 0.000 1.872 96 A HA -0.002 4.325 4.320 0.013 0.000 0.214 96 A C 2.565 180.153 177.584 0.007 0.000 1.187 96 A CA 2.146 54.144 52.037 -0.066 0.000 0.614 96 A CB -1.227 17.779 19.000 0.010 0.000 0.826 96 A HN 0.526 nan 8.150 nan 0.000 0.442 97 T N -0.073 114.488 114.554 0.011 0.000 2.652 97 T HA -0.180 4.178 4.350 0.013 0.000 0.267 97 T C 1.103 175.808 174.700 0.009 0.000 1.039 97 T CA 1.635 63.751 62.100 0.028 0.000 1.153 97 T CB -0.501 68.375 68.868 0.013 0.000 0.863 97 T HN 0.693 nan 8.240 nan 0.000 0.428 98 N N 1.445 120.133 118.700 -0.020 0.000 2.725 98 N HA -0.242 4.506 4.740 0.013 0.000 0.251 98 N C -0.516 174.982 175.510 -0.021 0.000 1.031 98 N CA 0.924 53.959 53.050 -0.025 0.000 0.720 98 N CB -2.211 36.265 38.487 -0.019 0.000 0.930 98 N HN 0.628 nan 8.380 nan 0.000 0.543 99 N N -1.742 116.945 118.700 -0.022 0.000 2.708 99 N HA -0.220 4.528 4.740 0.013 0.000 0.249 99 N C 1.107 176.601 175.510 -0.027 0.000 1.097 99 N CA 1.484 54.519 53.050 -0.025 0.000 0.710 99 N CB -1.184 37.287 38.487 -0.027 0.000 1.032 99 N HN 0.979 nan 8.380 nan 0.000 0.551 100 G N -0.465 108.325 108.800 -0.016 0.000 2.397 100 G HA2 -0.333 3.635 3.960 0.013 0.000 0.211 100 G HA3 -0.333 3.635 3.960 0.013 0.000 0.211 100 G C 0.043 174.938 174.900 -0.009 0.000 1.077 100 G CA 0.119 45.209 45.100 -0.016 0.000 0.649 100 G HN 0.343 nan 8.290 nan 0.000 0.511 101 K N 1.953 122.339 120.400 -0.025 0.000 2.199 101 K HA 0.386 4.714 4.320 0.013 0.000 0.226 101 K C 0.684 177.284 176.600 -0.000 0.000 1.237 101 K CA -0.244 56.019 56.287 -0.041 0.000 1.170 101 K CB -0.210 32.260 32.500 -0.050 0.000 1.418 101 K HN 0.476 nan 8.250 nan 0.000 0.255 102 I N 2.231 122.829 120.570 0.048 0.000 2.906 102 I HA -0.185 3.993 4.170 0.013 0.000 0.302 102 I C 0.710 176.935 176.117 0.181 0.000 1.220 102 I CA 0.846 62.230 61.300 0.141 0.000 1.441 102 I CB 0.039 38.200 38.000 0.269 0.000 1.336 102 I HN 0.267 nan 8.210 nan 0.000 0.565 103 R N 7.342 127.918 120.500 0.126 0.000 2.288 103 R HA 0.341 4.688 4.340 0.013 0.000 0.326 103 R C -2.456 173.898 176.300 0.089 0.000 0.959 103 R CA -1.823 54.345 56.100 0.113 0.000 0.834 103 R CB 1.240 31.559 30.300 0.032 0.000 1.157 103 R HN 0.261 nan 8.270 nan 0.000 0.470 104 P HA -0.021 nan 4.420 nan 0.000 0.261 104 P C -0.963 176.322 177.300 -0.026 0.000 1.203 104 P CA 0.699 63.790 63.100 -0.015 0.000 0.767 104 P CB 0.810 32.525 31.700 0.025 0.000 0.785 105 S N 2.939 118.606 115.700 -0.055 0.000 2.697 105 S HA 0.761 5.238 4.470 0.013 0.000 0.289 105 S C -0.796 173.848 174.600 0.073 0.000 1.149 105 S CA -0.738 57.421 58.200 -0.068 0.000 0.850 105 S CB 1.676 64.705 63.200 -0.284 0.000 1.151 105 S HN 0.398 nan 8.310 nan 0.000 0.491 106 I N 1.003 121.622 120.570 0.081 0.000 2.680 106 I HA 0.402 4.580 4.170 0.013 0.000 0.291 106 I C -1.599 174.586 176.117 0.113 0.000 1.244 106 I CA -0.059 61.366 61.300 0.210 0.000 1.042 106 I CB 2.035 40.114 38.000 0.132 0.000 1.277 106 I HN 0.602 nan 8.210 nan 0.000 0.423 107 T N 7.833 122.485 114.554 0.164 0.000 2.756 107 T HA 0.500 4.858 4.350 0.013 0.000 0.290 107 T C -0.100 174.451 174.700 -0.248 0.000 0.985 107 T CA -0.354 61.698 62.100 -0.080 0.000 0.955 107 T CB 0.681 69.477 68.868 -0.120 0.000 0.930 107 T HN 0.215 nan 8.240 nan 0.000 0.451 108 I N 4.574 124.990 120.570 -0.256 0.000 2.352 108 I HA 0.357 4.534 4.170 0.013 0.000 0.290 108 I C -0.111 175.870 176.117 -0.227 0.000 1.036 108 I CA -0.403 60.780 61.300 -0.196 0.000 1.336 108 I CB -0.050 37.829 38.000 -0.201 0.000 1.407 108 I HN 0.486 nan 8.210 nan 0.000 0.497 109 F N 6.735 126.748 119.950 0.106 0.000 2.518 109 F HA 0.514 5.049 4.527 0.014 0.000 0.338 109 F C -1.877 174.040 175.800 0.195 0.000 1.065 109 F CA -2.421 55.643 58.000 0.107 0.000 1.012 109 F CB 0.378 39.417 39.000 0.066 0.000 1.297 109 F HN 0.258 nan 8.300 nan 0.000 0.489 110 P HA 0.046 nan 4.420 nan 0.000 0.265 110 P C -2.443 174.968 177.300 0.185 0.000 1.193 110 P CA -0.439 62.798 63.100 0.228 0.000 0.765 110 P CB 0.007 31.795 31.700 0.147 0.000 0.823 111 P HA 0.205 nan 4.420 nan 0.000 0.284 111 P C -0.541 176.694 177.300 -0.108 0.000 1.292 111 P CA -0.469 62.523 63.100 -0.179 0.000 0.800 111 P CB 0.916 32.145 31.700 -0.786 0.000 1.188 112 E N -0.062 120.076 120.200 -0.103 0.000 2.392 112 E HA 0.007 4.365 4.350 0.013 0.000 0.264 112 E C 0.899 177.432 176.600 -0.112 0.000 1.024 112 E CA 0.093 56.445 56.400 -0.080 0.000 0.903 112 E CB 0.704 30.355 29.700 -0.083 0.000 0.963 112 E HN 0.399 nan 8.360 nan 0.000 0.432 113 E N 1.900 122.047 120.200 -0.088 0.000 2.046 113 E HA -0.015 4.343 4.350 0.013 0.000 0.199 113 E C 0.423 176.962 176.600 -0.102 0.000 0.948 113 E CA 0.334 56.682 56.400 -0.086 0.000 0.876 113 E CB 0.163 29.830 29.700 -0.055 0.000 0.901 113 E HN 0.028 nan 8.360 nan 0.000 0.479 114 K N -0.212 120.130 120.400 -0.097 0.000 3.101 114 K HA 0.201 4.529 4.320 0.013 0.000 0.229 114 K C 0.001 176.500 176.600 -0.168 0.000 1.232 114 K CA 0.479 56.693 56.287 -0.123 0.000 1.210 114 K CB 0.367 32.817 32.500 -0.084 0.000 1.284 114 K HN 0.496 nan 8.250 nan 0.000 0.448 115 G N 0.466 109.147 108.800 -0.198 0.000 2.225 115 G HA2 -0.334 3.634 3.960 0.013 0.000 0.254 115 G HA3 -0.334 3.634 3.960 0.013 0.000 0.254 115 G C -0.132 174.689 174.900 -0.132 0.000 0.988 115 G CA 0.488 45.457 45.100 -0.218 0.000 0.625 115 G HN 0.525 nan 8.290 nan 0.000 0.527 116 E N 1.040 121.185 120.200 -0.092 0.000 2.249 116 E HA 0.638 4.996 4.350 0.013 0.000 0.280 116 E C -0.055 176.528 176.600 -0.029 0.000 1.016 116 E CA -0.861 55.511 56.400 -0.048 0.000 0.830 116 E CB 1.191 30.872 29.700 -0.033 0.000 1.081 116 E HN 0.332 nan 8.360 nan 0.000 0.395 117 K N 1.910 122.310 120.400 -0.000 0.000 2.237 117 K HA 0.053 4.381 4.320 0.013 0.000 0.270 117 K C 0.807 177.425 176.600 0.030 0.000 1.015 117 K CA -0.456 55.845 56.287 0.024 0.000 0.949 117 K CB 0.892 33.424 32.500 0.053 0.000 0.976 117 K HN 0.517 nan 8.250 nan 0.000 0.472 118 Q N 0.284 120.105 119.800 0.034 0.000 2.324 118 Q HA 0.096 4.444 4.340 0.013 0.000 0.207 118 Q C 0.106 176.128 176.000 0.036 0.000 0.928 118 Q CA 0.674 56.498 55.803 0.035 0.000 0.890 118 Q CB 0.666 29.428 28.738 0.041 0.000 1.001 118 Q HN 0.332 nan 8.270 nan 0.000 0.517 119 V N 1.515 121.444 119.914 0.025 0.000 2.577 119 V HA 0.319 4.447 4.120 0.013 0.000 0.303 119 V C -0.790 175.321 176.094 0.028 0.000 1.042 119 V CA -0.834 61.450 62.300 -0.026 0.000 0.872 119 V CB 2.243 33.926 31.823 -0.233 0.000 0.998 119 V HN 0.113 nan 8.190 nan 0.000 0.423 120 E N 4.920 125.188 120.200 0.113 0.000 2.182 120 E HA 0.523 4.881 4.350 0.013 0.000 0.258 120 E C -1.215 175.574 176.600 0.314 0.000 0.879 120 E CA -0.572 55.952 56.400 0.207 0.000 0.754 120 E CB 1.269 31.136 29.700 0.279 0.000 1.162 120 E HN 0.679 nan 8.360 nan 0.000 0.419 121 I N 4.942 125.651 120.570 0.232 0.000 2.371 121 I HA 0.079 4.257 4.170 0.013 0.000 0.290 121 I C 0.210 176.573 176.117 0.410 0.000 1.028 121 I CA -0.485 60.974 61.300 0.265 0.000 1.345 121 I CB 0.578 38.637 38.000 0.098 0.000 1.407 121 I HN 0.746 nan 8.210 nan 0.000 0.501 122 W N 3.619 124.986 121.300 0.111 0.000 2.576 122 W HA 0.083 4.750 4.660 0.012 0.000 0.275 122 W C 1.038 177.610 176.519 0.088 0.000 1.241 122 W CA -0.239 57.183 57.345 0.128 0.000 1.328 122 W CB -0.373 29.107 29.460 0.033 0.000 1.092 122 W HN 0.370 nan 8.180 nan 0.000 0.586 123 N N 1.117 119.959 118.700 0.238 0.000 2.454 123 N HA -0.116 4.631 4.740 0.013 0.000 0.254 123 N C 1.121 176.699 175.510 0.114 0.000 1.228 123 N CA 0.496 53.606 53.050 0.099 0.000 0.900 123 N CB 0.567 39.068 38.487 0.023 0.000 1.089 123 N HN 0.233 nan 8.380 nan 0.000 0.449 124 H N 2.006 121.094 119.070 0.030 0.000 2.307 124 H HA 0.017 4.581 4.556 0.014 0.000 0.303 124 H C -0.180 175.123 175.328 -0.041 0.000 1.073 124 H CA 1.120 57.187 56.048 0.031 0.000 1.338 124 H CB 0.747 30.541 29.762 0.054 0.000 1.389 124 H HN 0.573 nan 8.280 nan 0.000 0.503 125 Q N 0.322 119.974 119.800 -0.247 0.000 2.375 125 Q HA 0.230 4.578 4.340 0.013 0.000 0.271 125 Q C 1.186 177.042 176.000 -0.241 0.000 1.074 125 Q CA -0.521 55.082 55.803 -0.333 0.000 0.808 125 Q CB 2.967 31.540 28.738 -0.274 0.000 1.327 125 Q HN 0.292 nan 8.270 nan 0.000 0.441 126 L N 1.280 122.356 121.223 -0.245 0.000 2.043 126 L HA -0.121 4.226 4.340 0.013 0.000 0.212 126 L C 0.612 177.349 176.870 -0.221 0.000 1.075 126 L CA 1.471 56.203 54.840 -0.180 0.000 0.752 126 L CB -0.220 41.745 42.059 -0.157 0.000 0.891 126 L HN 0.552 nan 8.230 nan 0.000 0.432 127 I N -0.463 119.885 120.570 -0.371 0.000 2.362 127 I HA 0.400 4.578 4.170 0.013 0.000 0.289 127 I C -0.207 175.344 176.117 -0.942 0.000 0.994 127 I CA -0.482 60.465 61.300 -0.587 0.000 1.158 127 I CB 1.665 39.271 38.000 -0.657 0.000 1.315 127 I HN 0.021 nan 8.210 nan 0.000 0.451 128 R N 4.874 124.927 120.500 -0.746 0.000 2.664 128 R HA 0.417 4.765 4.340 0.013 0.000 0.260 128 R C -1.971 174.119 176.300 -0.350 0.000 1.062 128 R CA -0.757 54.975 56.100 -0.612 0.000 0.902 128 R CB 1.013 31.170 30.300 -0.238 0.000 1.258 128 R HN 0.286 nan 8.270 nan 0.000 0.465 129 Y N 1.418 121.694 120.300 -0.040 0.000 2.301 129 Y HA 0.645 5.203 4.550 0.013 0.000 0.325 129 Y C 1.001 176.916 175.900 0.025 0.000 1.203 129 Y CA -0.227 57.906 58.100 0.054 0.000 1.255 129 Y CB 1.140 39.715 38.460 0.192 0.000 1.232 129 Y HN 0.737 nan 8.280 nan 0.000 0.501 130 A N 1.206 124.131 122.820 0.175 0.000 2.296 130 A HA 0.740 5.068 4.320 0.013 0.000 0.264 130 A C 0.401 177.829 177.584 -0.260 0.000 1.097 130 A CA 0.205 52.190 52.037 -0.088 0.000 0.811 130 A CB -0.049 18.923 19.000 -0.046 0.000 1.072 130 A HN 0.913 nan 8.150 nan 0.000 0.495 131 G N -1.100 107.367 108.800 -0.554 0.000 2.638 131 G HA2 0.615 4.583 3.960 0.013 0.000 0.302 131 G HA3 0.615 4.583 3.960 0.013 0.000 0.302 131 G C -1.396 173.100 174.900 -0.673 0.000 1.365 131 G CA -0.325 44.491 45.100 -0.473 0.000 0.987 131 G HN 0.565 nan 8.290 nan 0.000 0.495 132 Y N -0.282 120.009 120.300 -0.016 0.000 2.705 132 Y HA 0.784 5.341 4.550 0.012 0.000 0.332 132 Y C 0.335 176.217 175.900 -0.029 0.000 1.157 132 Y CA -0.965 57.127 58.100 -0.013 0.000 1.091 132 Y CB 2.286 40.736 38.460 -0.016 0.000 1.301 132 Y HN 0.599 nan 8.280 nan 0.000 0.488 137 E N -0.353 119.845 120.200 -0.003 0.000 2.412 137 E HA 0.609 4.967 4.350 0.013 0.000 0.279 137 E C -0.108 176.487 176.600 -0.008 0.000 0.984 137 E CA -0.537 55.858 56.400 -0.009 0.000 0.788 137 E CB 1.252 30.943 29.700 -0.014 0.000 1.277 137 E HN 0.495 nan 8.360 nan 0.000 0.455 138 R N 2.373 122.861 120.500 -0.020 0.000 2.484 138 R HA 0.394 4.742 4.340 0.013 0.000 0.293 138 R C -0.227 176.047 176.300 -0.045 0.000 1.023 138 R CA 0.696 56.773 56.100 -0.038 0.000 1.037 138 R CB -0.599 29.662 30.300 -0.065 0.000 0.951 138 R HN 0.425 nan 8.270 nan 0.000 0.418 139 I N 2.454 123.013 120.570 -0.018 0.000 2.512 139 I HA 0.590 4.768 4.170 0.013 0.000 0.287 139 I C 0.900 177.018 176.117 0.002 0.000 1.069 139 I CA 0.001 61.306 61.300 0.008 0.000 1.056 139 I CB 1.995 40.052 38.000 0.095 0.000 1.229 139 I HN 1.168 nan 8.210 nan 0.000 0.429 140 G N 5.552 114.260 108.800 -0.154 0.000 2.527 140 G HA2 -0.205 3.763 3.960 0.013 0.000 0.227 140 G HA3 -0.205 3.763 3.960 0.013 0.000 0.227 140 G C -0.828 173.763 174.900 -0.516 0.000 1.291 140 G CA -0.437 44.534 45.100 -0.215 0.000 0.904 140 G HN 0.635 nan 8.290 nan 0.000 0.577 141 D N 1.211 121.474 120.400 -0.228 0.000 2.373 141 D HA 0.563 5.211 4.640 0.013 0.000 0.227 141 D C -0.991 175.255 176.300 -0.091 0.000 1.091 141 D CA -1.974 51.945 54.000 -0.135 0.000 0.840 141 D CB 1.514 42.538 40.800 0.375 0.000 1.060 141 D HN -0.019 nan 8.370 nan 0.000 0.502 142 P HA -0.126 nan 4.420 nan 0.000 0.217 142 P C 0.915 178.203 177.300 -0.019 0.000 1.148 142 P CA 1.195 64.255 63.100 -0.067 0.000 0.828 142 P CB 0.258 31.924 31.700 -0.058 0.000 0.783 143 A N -1.012 121.824 122.820 0.027 0.000 2.125 143 A HA -0.096 4.232 4.320 0.013 0.000 0.219 143 A C 2.037 179.639 177.584 0.031 0.000 1.156 143 A CA 1.609 53.668 52.037 0.036 0.000 0.671 143 A CB -1.104 17.941 19.000 0.074 0.000 0.794 143 A HN 0.143 nan 8.150 nan 0.000 0.459 144 S N -1.055 114.657 115.700 0.019 0.000 2.556 144 S HA 0.088 4.565 4.470 0.013 0.000 0.216 144 S C 1.660 176.218 174.600 -0.071 0.000 0.970 144 S CA -0.178 58.012 58.200 -0.016 0.000 0.912 144 S CB -0.031 63.159 63.200 -0.018 0.000 0.790 144 S HN 0.603 nan 8.310 nan 0.000 0.504 145 R N 2.124 122.587 120.500 -0.062 0.000 2.097 145 R HA -0.146 4.201 4.340 0.013 0.000 0.236 145 R C 2.663 178.953 176.300 -0.015 0.000 1.135 145 R CA 2.041 58.104 56.100 -0.062 0.000 0.934 145 R CB -0.818 29.463 30.300 -0.032 0.000 0.846 145 R HN 0.544 nan 8.270 nan 0.000 0.431 146 S N 1.058 116.784 115.700 0.043 0.000 2.383 146 S HA -0.167 4.310 4.470 0.013 0.000 0.229 146 S C 1.980 176.627 174.600 0.080 0.000 1.030 146 S CA 1.291 59.560 58.200 0.115 0.000 1.002 146 S CB -0.371 62.944 63.200 0.192 0.000 0.829 146 S HN 0.241 nan 8.310 nan 0.000 0.467 147 L N 2.030 123.213 121.223 -0.067 0.000 2.109 147 L HA 0.085 4.433 4.340 0.013 0.000 0.207 147 L C 2.395 179.123 176.870 -0.237 0.000 1.086 147 L CA 1.897 56.488 54.840 -0.414 0.000 0.760 147 L CB -1.361 40.391 42.059 -0.512 0.000 0.910 147 L HN 0.297 nan 8.230 nan 0.000 0.437 148 T N -0.122 114.338 114.554 -0.156 0.000 2.788 148 T HA -0.132 4.226 4.350 0.013 0.000 0.268 148 T C 1.912 176.629 174.700 0.028 0.000 1.044 148 T CA 1.274 63.312 62.100 -0.103 0.000 1.139 148 T CB -0.435 68.322 68.868 -0.186 0.000 0.867 148 T HN 0.505 nan 8.240 nan 0.000 0.454 149 A N 1.416 124.252 122.820 0.027 0.000 1.902 149 A HA 0.176 4.504 4.320 0.013 0.000 0.217 149 A C 2.640 180.266 177.584 0.070 0.000 1.181 149 A CA 1.780 53.860 52.037 0.073 0.000 0.623 149 A CB -1.075 17.966 19.000 0.070 0.000 0.818 149 A HN 0.500 nan 8.150 nan 0.000 0.443 150 A N -0.945 121.905 122.820 0.050 0.000 1.902 150 A HA -0.174 4.153 4.320 0.013 0.000 0.217 150 A C 2.309 179.914 177.584 0.035 0.000 1.181 150 A CA 1.684 53.782 52.037 0.103 0.000 0.623 150 A CB -1.305 17.803 19.000 0.181 0.000 0.818 150 A HN 0.595 nan 8.150 nan 0.000 0.443 151 C N -0.626 118.635 119.300 -0.065 0.000 2.429 151 C HA -0.088 4.380 4.460 0.013 0.000 0.277 151 C C 2.576 177.545 174.990 -0.036 0.000 1.262 151 C CA 1.199 60.106 59.018 -0.184 0.000 1.733 151 C CB -1.290 26.196 27.740 -0.424 0.000 2.010 151 C HN 0.660 nan 8.230 nan 0.000 0.483 152 E N -0.123 120.148 120.200 0.118 0.000 2.274 152 E HA -0.203 4.154 4.350 0.013 0.000 0.194 152 E C 1.942 178.574 176.600 0.053 0.000 0.996 152 E CA 0.594 57.066 56.400 0.122 0.000 0.840 152 E CB -0.141 29.647 29.700 0.146 0.000 0.772 152 E HN 0.516 nan 8.360 nan 0.000 0.491 153 Q N 0.082 119.913 119.800 0.051 0.000 2.444 153 Q HA -0.012 4.336 4.340 0.013 0.000 0.206 153 Q C 0.878 176.905 176.000 0.046 0.000 0.948 153 Q CA 0.466 56.300 55.803 0.052 0.000 0.946 153 Q CB 0.340 29.120 28.738 0.071 0.000 1.027 153 Q HN 0.109 nan 8.270 nan 0.000 0.513 154 L N -1.862 119.381 121.223 0.032 0.000 2.766 154 L HA 0.417 4.765 4.340 0.013 0.000 0.242 154 L C 1.044 178.040 176.870 0.209 0.000 1.136 154 L CA 0.887 55.775 54.840 0.081 0.000 0.933 154 L CB 0.893 42.979 42.059 0.044 0.000 1.241 154 L HN 0.254 nan 8.230 nan 0.000 0.522 155 G N -1.829 107.046 108.800 0.126 0.000 2.201 155 G HA2 -0.302 3.666 3.960 0.013 0.000 0.212 155 G HA3 -0.302 3.666 3.960 0.013 0.000 0.212 155 G C 0.004 174.966 174.900 0.104 0.000 0.994 155 G CA -0.075 45.138 45.100 0.187 0.000 0.644 155 G HN 0.201 nan 8.290 nan 0.000 0.508 156 W N 1.748 122.781 121.300 -0.445 0.000 2.251 156 W HA 0.794 5.461 4.660 0.012 0.000 0.329 156 W C 0.270 176.585 176.519 -0.342 0.000 1.234 156 W CA -0.805 56.073 57.345 -0.778 0.000 1.228 156 W CB 0.837 29.441 29.460 -1.427 0.000 1.135 156 W HN 0.248 nan 8.180 nan 0.000 0.576 157 R N 4.000 123.741 120.500 -1.265 0.000 2.538 157 R HA 0.575 4.923 4.340 0.013 0.000 0.292 157 R C -0.388 174.999 176.300 -1.522 0.000 1.008 157 R CA -0.554 54.913 56.100 -1.055 0.000 0.896 157 R CB 1.246 31.240 30.300 -0.511 0.000 1.187 157 R HN 0.646 nan 8.270 nan 0.000 0.440 158 G N 1.607 109.662 108.800 -1.241 0.000 2.425 158 G HA2 0.208 4.176 3.960 0.013 0.000 0.302 158 G HA3 0.208 4.176 3.960 0.013 0.000 0.302 158 G C -0.308 174.366 174.900 -0.376 0.000 1.159 158 G CA -0.566 44.121 45.100 -0.687 0.000 0.865 158 G HN 0.802 nan 8.290 nan 0.000 0.515 159 E N 0.075 120.158 120.200 -0.195 0.000 2.478 159 E HA -0.008 4.349 4.350 0.013 0.000 0.198 159 E C 0.814 177.299 176.600 -0.193 0.000 1.046 159 E CA 0.026 56.328 56.400 -0.162 0.000 0.870 159 E CB -0.044 29.617 29.700 -0.065 0.000 0.818 159 E HN 0.555 nan 8.360 nan 0.000 0.527 160 R N 0.396 120.737 120.500 -0.266 0.000 3.532 160 R HA -0.147 4.200 4.340 0.013 0.000 0.284 160 R C 0.047 176.277 176.300 -0.118 0.000 1.140 160 R CA 0.805 56.675 56.100 -0.383 0.000 0.768 160 R CB -2.713 27.267 30.300 -0.532 0.000 1.252 160 R HN 0.332 nan 8.270 nan 0.000 0.454 161 T N -4.062 110.491 114.554 -0.002 0.000 2.849 161 T HA 0.247 4.605 4.350 0.013 0.000 0.276 161 T C 0.888 175.564 174.700 -0.040 0.000 0.971 161 T CA -0.699 61.395 62.100 -0.010 0.000 0.949 161 T CB 1.196 70.084 68.868 0.033 0.000 1.093 161 T HN -0.028 nan 8.240 nan 0.000 0.545 162 D N -0.568 119.689 120.400 -0.239 0.000 2.347 162 D HA 0.109 4.757 4.640 0.013 0.000 0.215 162 D C -0.213 175.619 176.300 -0.781 0.000 0.976 162 D CA 0.780 54.471 54.000 -0.516 0.000 0.884 162 D CB -0.077 40.257 40.800 -0.777 0.000 0.915 162 D HN 0.522 nan 8.370 nan 0.000 0.526 163 F N 1.063 120.955 119.950 -0.096 0.000 2.679 163 F HA 0.237 4.772 4.527 0.013 0.000 0.354 163 F C -0.184 175.551 175.800 -0.109 0.000 1.423 163 F CA -1.098 56.610 58.000 -0.487 0.000 1.141 163 F CB 0.379 38.969 39.000 -0.683 0.000 1.168 163 F HN -0.407 nan 8.300 nan 0.000 0.530 164 D N 1.757 122.299 120.400 0.236 0.000 2.308 164 D HA 0.283 4.930 4.640 0.013 0.000 0.251 164 D C 0.219 176.775 176.300 0.427 0.000 1.127 164 D CA 0.008 54.214 54.000 0.344 0.000 0.876 164 D CB 1.718 42.772 40.800 0.423 0.000 1.176 164 D HN 0.216 nan 8.370 nan 0.000 0.446 165 L N 2.770 124.213 121.223 0.367 0.000 2.361 165 L HA 0.179 4.526 4.340 0.013 0.000 0.278 165 L C 0.667 177.618 176.870 0.135 0.000 1.113 165 L CA -0.438 54.544 54.840 0.238 0.000 0.849 165 L CB 0.334 42.495 42.059 0.170 0.000 1.155 165 L HN 0.183 nan 8.230 nan 0.000 0.452 166 L N 6.084 127.270 121.223 -0.061 0.000 2.467 166 L HA 0.256 4.603 4.340 0.013 0.000 0.270 166 L C -1.734 174.942 176.870 -0.325 0.000 1.205 166 L CA -1.428 53.188 54.840 -0.372 0.000 0.828 166 L CB 0.655 42.495 42.059 -0.365 0.000 1.101 166 L HN 0.429 nan 8.230 nan 0.000 0.479 167 P HA 0.195 nan 4.420 nan 0.000 0.280 167 P C -0.972 176.279 177.300 -0.081 0.000 1.272 167 P CA -0.661 62.322 63.100 -0.195 0.000 0.819 167 P CB 0.979 32.520 31.700 -0.264 0.000 1.122 168 L N 1.586 122.895 121.223 0.143 0.000 2.410 168 L HA 0.335 4.683 4.340 0.013 0.000 0.273 168 L C 0.819 177.798 176.870 0.183 0.000 1.144 168 L CA -0.118 54.846 54.840 0.206 0.000 0.863 168 L CB -0.021 42.251 42.059 0.355 0.000 1.140 168 L HN 0.351 nan 8.230 nan 0.000 0.463 169 I N 5.266 125.907 120.570 0.119 0.000 2.468 169 I HA 0.501 4.679 4.170 0.013 0.000 0.285 169 I C -1.151 174.979 176.117 0.022 0.000 1.039 169 I CA -0.452 60.810 61.300 -0.063 0.000 1.074 169 I CB 1.035 38.920 38.000 -0.192 0.000 1.228 169 I HN 0.525 nan 8.210 nan 0.000 0.436 170 F N 5.401 125.225 119.950 -0.209 0.000 2.662 170 F HA 0.682 5.218 4.527 0.014 0.000 0.312 170 F C -1.305 174.351 175.800 -0.241 0.000 1.113 170 F CA -1.055 56.841 58.000 -0.173 0.000 0.951 170 F CB 1.236 40.180 39.000 -0.094 0.000 1.344 170 F HN 0.409 nan 8.300 nan 0.000 0.462 171 R N 2.584 123.131 120.500 0.079 0.000 2.561 171 R HA 0.577 4.925 4.340 0.013 0.000 0.297 171 R C -1.309 175.069 176.300 0.129 0.000 0.969 171 R CA -0.880 55.225 56.100 0.008 0.000 0.879 171 R CB 1.622 31.951 30.300 0.050 0.000 1.178 171 R HN 0.771 nan 8.270 nan 0.000 0.445 172 M N 2.871 122.521 119.600 0.083 0.000 2.342 172 M HA 0.341 4.829 4.480 0.013 0.000 0.332 172 M C 0.425 176.758 176.300 0.056 0.000 1.166 172 M CA -0.546 54.806 55.300 0.086 0.000 1.086 172 M CB 0.831 33.477 32.600 0.076 0.000 1.541 172 M HN 0.541 nan 8.290 nan 0.000 0.462 173 R N 0.241 120.771 120.500 0.050 0.000 2.538 173 R HA 0.242 4.590 4.340 0.013 0.000 0.282 173 R C 0.858 177.174 176.300 0.028 0.000 1.009 173 R CA 1.527 57.650 56.100 0.038 0.000 1.063 173 R CB 0.030 30.348 30.300 0.030 0.000 0.945 173 R HN 0.970 nan 8.270 nan 0.000 0.414 174 G N 2.988 111.802 108.800 0.024 0.000 2.213 174 G HA2 -0.202 3.766 3.960 0.013 0.000 0.236 174 G HA3 -0.202 3.766 3.960 0.013 0.000 0.236 174 G C -0.458 174.448 174.900 0.011 0.000 0.991 174 G CA 0.189 45.298 45.100 0.016 0.000 0.629 174 G HN 0.659 nan 8.290 nan 0.000 0.517 175 D N 0.143 120.550 120.400 0.011 0.000 2.181 175 D HA 0.488 5.135 4.640 0.013 0.000 0.248 175 D C 1.137 177.443 176.300 0.011 0.000 1.020 175 D CA -0.439 53.559 54.000 -0.004 0.000 0.891 175 D CB 1.351 42.133 40.800 -0.029 0.000 1.187 175 D HN 0.354 nan 8.370 nan 0.000 0.443 176 E N 0.309 120.512 120.200 0.005 0.000 2.122 176 E HA -0.034 4.324 4.350 0.013 0.000 0.190 176 E C 0.098 176.715 176.600 0.029 0.000 0.977 176 E CA 0.613 57.029 56.400 0.026 0.000 0.820 176 E CB 0.459 30.171 29.700 0.021 0.000 0.770 176 E HN 0.396 nan 8.360 nan 0.000 0.462 177 Q N 0.844 120.628 119.800 -0.027 0.000 2.377 177 Q HA 0.305 4.653 4.340 0.013 0.000 0.271 177 Q C -2.466 173.409 176.000 -0.208 0.000 1.077 177 Q CA -2.264 53.488 55.803 -0.085 0.000 0.820 177 Q CB 2.203 30.895 28.738 -0.077 0.000 1.347 177 Q HN -0.002 nan 8.270 nan 0.000 0.444 178 P HA 0.066 nan 4.420 nan 0.000 0.274 178 P C -0.676 176.325 177.300 -0.499 0.000 1.246 178 P CA -0.234 62.517 63.100 -0.581 0.000 0.795 178 P CB 0.788 31.777 31.700 -1.186 0.000 1.006 179 V N -1.601 117.944 119.914 -0.615 0.000 2.975 179 V HA 0.771 4.898 4.120 0.013 0.000 0.318 179 V C -0.398 175.293 176.094 -0.670 0.000 1.077 179 V CA -0.855 61.050 62.300 -0.657 0.000 1.000 179 V CB 1.821 33.188 31.823 -0.759 0.000 1.066 179 V HN 0.813 nan 8.190 nan 0.000 0.452 180 W N 1.274 122.117 121.300 -0.761 0.000 3.033 180 W HA 0.807 5.474 4.660 0.012 0.000 0.336 180 W C -2.757 173.361 176.519 -0.669 0.000 1.173 180 W CA -1.236 55.761 57.345 -0.582 0.000 1.185 180 W CB 1.376 30.616 29.460 -0.367 0.000 1.425 180 W HN 0.620 nan 8.180 nan 0.000 0.536 181 Y N 1.056 121.493 120.300 0.228 0.000 2.361 181 Y HA 0.203 4.763 4.550 0.017 0.000 0.328 181 Y C -0.013 176.123 175.900 0.394 0.000 1.044 181 Y CA -1.002 57.221 58.100 0.205 0.000 1.085 181 Y CB 1.991 40.526 38.460 0.125 0.000 1.194 181 Y HN 0.464 nan 8.280 nan 0.000 0.438 182 E N 2.709 123.270 120.200 0.602 0.000 2.384 182 E HA 0.248 4.605 4.350 0.013 0.000 0.266 182 E C -1.042 175.786 176.600 0.380 0.000 1.012 182 E CA 0.014 56.707 56.400 0.489 0.000 0.901 182 E CB 0.547 30.540 29.700 0.488 0.000 0.967 182 E HN 0.600 nan 8.360 nan 0.000 0.435 183 L N 6.682 128.066 121.223 0.268 0.000 2.416 183 L HA 0.270 4.618 4.340 0.013 0.000 0.272 183 L C -1.855 175.030 176.870 0.025 0.000 1.161 183 L CA -1.872 53.057 54.840 0.147 0.000 0.845 183 L CB 0.596 42.709 42.059 0.089 0.000 1.119 183 L HN 0.545 nan 8.230 nan 0.000 0.464 184 P HA 0.150 nan 4.420 nan 0.000 0.276 184 P C 0.095 177.337 177.300 -0.097 0.000 1.264 184 P CA -0.449 62.562 63.100 -0.147 0.000 0.769 184 P CB 0.665 32.174 31.700 -0.320 0.000 0.840 185 R N 1.946 122.429 120.500 -0.028 0.000 2.139 185 R HA -0.127 4.221 4.340 0.013 0.000 0.243 185 R C 1.915 178.196 176.300 -0.031 0.000 1.145 185 R CA 1.936 58.030 56.100 -0.009 0.000 0.976 185 R CB -1.328 28.983 30.300 0.019 0.000 0.866 185 R HN 0.584 nan 8.270 nan 0.000 0.449 186 S N 0.530 116.202 115.700 -0.047 0.000 2.440 186 S HA -0.108 4.370 4.470 0.013 0.000 0.238 186 S C 1.857 176.419 174.600 -0.063 0.000 1.010 186 S CA 0.831 59.002 58.200 -0.049 0.000 0.972 186 S CB -0.157 63.013 63.200 -0.051 0.000 0.774 186 S HN 0.122 nan 8.310 nan 0.000 0.501 187 L N 1.113 122.279 121.223 -0.094 0.000 2.446 187 L HA 0.392 4.740 4.340 0.013 0.000 0.219 187 L C 0.127 176.960 176.870 -0.061 0.000 1.116 187 L CA 0.476 55.256 54.840 -0.101 0.000 0.844 187 L CB 0.158 42.104 42.059 -0.188 0.000 0.970 187 L HN 0.201 nan 8.230 nan 0.000 0.457 188 V N 0.977 120.864 119.914 -0.045 0.000 2.347 188 V HA 0.276 4.404 4.120 0.013 0.000 0.280 188 V C 0.247 176.338 176.094 -0.004 0.000 1.021 188 V CA -0.651 61.637 62.300 -0.020 0.000 0.847 188 V CB 1.597 33.410 31.823 -0.016 0.000 0.990 188 V HN -0.048 nan 8.190 nan 0.000 0.444 189 I N 5.071 125.645 120.570 0.006 0.000 2.342 189 I HA 0.399 4.577 4.170 0.013 0.000 0.291 189 I C 0.288 176.409 176.117 0.006 0.000 1.010 189 I CA -0.102 61.193 61.300 -0.008 0.000 1.308 189 I CB 1.013 39.000 38.000 -0.021 0.000 1.400 189 I HN 0.659 nan 8.210 nan 0.000 0.488 190 E N 5.297 125.483 120.200 -0.023 0.000 2.312 190 E HA 0.589 4.947 4.350 0.013 0.000 0.267 190 E C -1.407 175.126 176.600 -0.111 0.000 0.894 190 E CA -0.862 55.526 56.400 -0.020 0.000 0.773 190 E CB 3.207 32.920 29.700 0.022 0.000 1.241 190 E HN 0.212 nan 8.360 nan 0.000 0.432 191 V N 3.099 122.923 119.914 -0.150 0.000 2.443 191 V HA 0.311 4.438 4.120 0.013 0.000 0.293 191 V C -2.296 173.746 176.094 -0.086 0.000 1.021 191 V CA -1.918 60.258 62.300 -0.206 0.000 0.848 191 V CB 1.436 32.947 31.823 -0.520 0.000 0.998 191 V HN 0.554 nan 8.190 nan 0.000 0.424 192 P HA 0.270 nan 4.420 nan 0.000 0.275 192 P C -0.802 176.520 177.300 0.037 0.000 1.227 192 P CA -0.184 62.901 63.100 -0.026 0.000 0.781 192 P CB 1.187 32.878 31.700 -0.014 0.000 0.906 193 I N 3.458 124.084 120.570 0.094 0.000 2.325 193 I HA 0.263 4.441 4.170 0.013 0.000 0.291 193 I C 1.185 177.452 176.117 0.250 0.000 1.019 193 I CA 0.136 61.540 61.300 0.173 0.000 1.302 193 I CB 0.401 38.535 38.000 0.224 0.000 1.401 193 I HN 0.433 nan 8.210 nan 0.000 0.485 194 T N 2.739 117.421 114.554 0.213 0.000 2.887 194 T HA 0.467 4.824 4.350 0.013 0.000 0.292 194 T C -0.644 174.120 174.700 0.108 0.000 1.087 194 T CA -0.736 61.514 62.100 0.250 0.000 1.009 194 T CB 2.683 71.700 68.868 0.248 0.000 1.203 194 T HN 0.544 nan 8.240 nan 0.000 0.518 195 H N 1.229 120.243 119.070 -0.093 0.000 2.492 195 H HA 0.395 4.959 4.556 0.013 0.000 0.345 195 H C -1.846 173.242 175.328 -0.399 0.000 1.136 195 H CA -2.286 53.547 56.048 -0.360 0.000 1.202 195 H CB 2.554 32.032 29.762 -0.473 0.000 1.524 195 H HN 0.417 nan 8.280 nan 0.000 0.506 196 P HA -0.081 nan 4.420 nan 0.000 0.217 196 P C 0.168 177.334 177.300 -0.222 0.000 1.150 196 P CA 1.104 63.677 63.100 -0.878 0.000 0.832 196 P CB 0.822 31.858 31.700 -1.106 0.000 0.787 197 D N -0.853 119.612 120.400 0.108 0.000 2.454 197 D HA 0.186 4.834 4.640 0.013 0.000 0.214 197 D C 0.765 177.084 176.300 0.032 0.000 1.088 197 D CA 0.226 54.269 54.000 0.072 0.000 0.855 197 D CB 0.500 41.340 40.800 0.067 0.000 1.025 197 D HN 0.256 nan 8.370 nan 0.000 0.502 198 I N 1.418 121.996 120.570 0.013 0.000 2.359 198 I HA 0.162 4.339 4.170 0.013 0.000 0.284 198 I C 1.410 177.574 176.117 0.079 0.000 1.018 198 I CA -0.310 60.951 61.300 -0.064 0.000 1.173 198 I CB 2.138 39.980 38.000 -0.265 0.000 1.326 198 I HN -0.218 nan 8.210 nan 0.000 0.462 199 E N 4.943 125.185 120.200 0.069 0.000 2.077 199 E HA -0.206 4.151 4.350 0.013 0.000 0.193 199 E C 2.151 178.820 176.600 0.115 0.000 0.989 199 E CA 1.445 57.901 56.400 0.092 0.000 0.800 199 E CB 0.218 29.953 29.700 0.058 0.000 0.746 199 E HN 0.837 nan 8.360 nan 0.000 0.452 200 A N 0.133 123.005 122.820 0.086 0.000 2.186 200 A HA -0.172 4.156 4.320 0.013 0.000 0.219 200 A C 1.803 179.435 177.584 0.081 0.000 1.159 200 A CA 0.712 52.787 52.037 0.062 0.000 0.680 200 A CB -0.864 18.148 19.000 0.020 0.000 0.787 200 A HN 0.463 nan 8.150 nan 0.000 0.467 201 F N 1.757 121.720 119.950 0.021 0.000 2.202 201 F HA -0.249 4.285 4.527 0.012 0.000 0.301 201 F C 2.694 178.533 175.800 0.065 0.000 1.082 201 F CA 1.975 60.005 58.000 0.050 0.000 1.313 201 F CB -0.066 38.993 39.000 0.098 0.000 1.024 201 F HN 0.364 nan 8.300 nan 0.000 0.495 202 S N -1.079 114.762 115.700 0.236 0.000 2.500 202 S HA -0.175 4.302 4.470 0.013 0.000 0.239 202 S C 1.466 176.111 174.600 0.074 0.000 0.989 202 S CA 1.178 59.474 58.200 0.160 0.000 0.951 202 S CB -0.505 62.778 63.200 0.138 0.000 0.759 202 S HN 0.369 nan 8.310 nan 0.000 0.523 203 D N 1.721 122.138 120.400 0.028 0.000 2.312 203 D HA 0.081 4.729 4.640 0.013 0.000 0.211 203 D C 1.655 177.944 176.300 -0.020 0.000 0.964 203 D CA 0.499 54.499 54.000 0.000 0.000 0.877 203 D CB -0.217 40.571 40.800 -0.019 0.000 0.924 203 D HN 0.416 nan 8.370 nan 0.000 0.515 204 L N 0.362 121.546 121.223 -0.065 0.000 2.291 204 L HA -0.026 4.321 4.340 0.013 0.000 0.214 204 L C 0.313 177.209 176.870 0.044 0.000 1.120 204 L CA 0.470 55.271 54.840 -0.065 0.000 0.799 204 L CB -0.358 41.575 42.059 -0.210 0.000 0.925 204 L HN 0.021 nan 8.230 nan 0.000 0.446 205 E N 0.657 120.897 120.200 0.067 0.000 2.360 205 E HA -0.218 4.140 4.350 0.013 0.000 0.238 205 E C -0.343 176.342 176.600 0.141 0.000 1.186 205 E CA 0.066 56.529 56.400 0.105 0.000 0.719 205 E CB -1.814 27.957 29.700 0.119 0.000 1.236 205 E HN 0.455 nan 8.360 nan 0.000 0.386 206 L N 0.656 121.950 121.223 0.118 0.000 2.399 206 L HA 0.542 4.890 4.340 0.013 0.000 0.266 206 L C 0.584 177.413 176.870 -0.067 0.000 1.114 206 L CA -0.076 54.822 54.840 0.097 0.000 0.804 206 L CB 0.989 43.143 42.059 0.158 0.000 1.146 206 L HN 0.163 nan 8.230 nan 0.000 0.451 207 K N 0.870 121.092 120.400 -0.297 0.000 2.607 207 K HA 0.479 4.806 4.320 0.013 0.000 0.287 207 K C -2.042 174.509 176.600 -0.082 0.000 0.996 207 K CA -1.058 55.081 56.287 -0.247 0.000 0.876 207 K CB 2.113 34.381 32.500 -0.385 0.000 1.496 207 K HN 0.604 nan 8.250 nan 0.000 0.415 208 W N 1.998 123.226 121.300 -0.120 0.000 3.074 208 W HA 0.376 5.044 4.660 0.013 0.000 0.332 208 W C -1.304 175.254 176.519 0.066 0.000 1.253 208 W CA -0.876 56.487 57.345 0.031 0.000 1.180 208 W CB 1.674 31.064 29.460 -0.116 0.000 1.445 208 W HN 0.711 nan 8.180 nan 0.000 0.573 209 Y N 0.342 120.458 120.300 -0.308 0.000 2.316 209 Y HA 0.577 5.134 4.550 0.012 0.000 0.324 209 Y C 0.979 176.996 175.900 0.195 0.000 1.267 209 Y CA 0.098 58.117 58.100 -0.135 0.000 1.311 209 Y CB 0.297 38.554 38.460 -0.338 0.000 1.267 209 Y HN 0.432 nan 8.280 nan 0.000 0.516 210 G N 0.871 109.831 108.800 0.268 0.000 2.408 210 G HA2 0.077 4.045 3.960 0.013 0.000 0.215 210 G HA3 0.077 4.045 3.960 0.013 0.000 0.215 210 G C -0.234 174.992 174.900 0.543 0.000 1.156 210 G CA 0.536 45.838 45.100 0.335 0.000 0.793 210 G HN 0.476 nan 8.290 nan 0.000 0.535 211 V N 2.589 122.783 119.914 0.467 0.000 2.378 211 V HA 0.368 4.495 4.120 0.013 0.000 0.288 211 V C -2.333 173.945 176.094 0.307 0.000 1.016 211 V CA -2.037 60.460 62.300 0.329 0.000 0.840 211 V CB 2.073 34.006 31.823 0.183 0.000 0.994 211 V HN 0.095 nan 8.190 nan 0.000 0.431 212 P HA 0.473 nan 4.420 nan 0.000 0.287 212 P C -0.764 176.435 177.300 -0.168 0.000 1.294 212 P CA -0.113 62.962 63.100 -0.041 0.000 0.776 212 P CB 1.133 32.486 31.700 -0.577 0.000 0.889 213 I N 4.972 125.414 120.570 -0.213 0.000 2.595 213 I HA 0.308 4.486 4.170 0.013 0.000 0.275 213 I C 0.691 176.505 176.117 -0.505 0.000 1.092 213 I CA -0.854 60.236 61.300 -0.350 0.000 1.145 213 I CB 0.964 38.780 38.000 -0.305 0.000 1.276 213 I HN 0.145 nan 8.210 nan 0.000 0.497 214 I N 4.544 124.680 120.570 -0.722 0.000 2.664 214 I HA -0.075 4.103 4.170 0.013 0.000 0.284 214 I C 1.295 176.961 176.117 -0.752 0.000 1.154 214 I CA 0.683 61.480 61.300 -0.838 0.000 1.402 214 I CB 0.635 38.026 38.000 -1.015 0.000 1.395 214 I HN 0.684 nan 8.210 nan 0.000 0.545 215 S N 2.016 117.443 115.700 -0.454 0.000 2.603 215 S HA 0.049 4.526 4.470 0.013 0.000 0.232 215 S C 0.593 175.152 174.600 -0.070 0.000 1.016 215 S CA -0.300 57.756 58.200 -0.241 0.000 0.976 215 S CB 0.023 63.119 63.200 -0.172 0.000 0.921 215 S HN 0.775 nan 8.310 nan 0.000 0.516 216 D N 0.819 121.197 120.400 -0.037 0.000 2.501 216 D HA 0.298 4.946 4.640 0.013 0.000 0.226 216 D C 0.137 176.538 176.300 0.168 0.000 1.198 216 D CA -0.312 53.749 54.000 0.102 0.000 0.830 216 D CB -0.169 40.730 40.800 0.165 0.000 1.014 216 D HN 0.333 nan 8.370 nan 0.000 0.496 217 M N 0.354 120.060 119.600 0.177 0.000 2.478 217 M HA 0.279 4.767 4.480 0.013 0.000 0.327 217 M C 0.049 176.550 176.300 0.336 0.000 1.187 217 M CA -0.858 54.621 55.300 0.298 0.000 1.022 217 M CB 2.650 35.472 32.600 0.370 0.000 1.629 217 M HN -0.221 nan 8.290 nan 0.000 0.461 218 K N 2.284 122.889 120.400 0.342 0.000 2.201 218 K HA 0.424 4.752 4.320 0.013 0.000 0.278 218 K C -1.516 175.271 176.600 0.312 0.000 1.027 218 K CA -0.630 55.846 56.287 0.314 0.000 0.909 218 K CB 0.966 33.629 32.500 0.272 0.000 1.062 218 K HN 0.541 nan 8.250 nan 0.000 0.465 219 L N 4.099 125.470 121.223 0.246 0.000 2.262 219 L HA 0.320 4.668 4.340 0.013 0.000 0.288 219 L C -0.824 176.087 176.870 0.068 0.000 1.035 219 L CA 0.152 55.005 54.840 0.021 0.000 0.820 219 L CB 1.145 43.203 42.059 -0.002 0.000 1.204 219 L HN 0.726 nan 8.230 nan 0.000 0.424 220 E N 4.185 124.371 120.200 -0.024 0.000 2.109 220 E HA 0.542 4.899 4.350 0.013 0.000 0.278 220 E C -1.655 174.875 176.600 -0.116 0.000 0.954 220 E CA -0.558 55.774 56.400 -0.113 0.000 0.779 220 E CB 1.276 30.858 29.700 -0.198 0.000 1.093 220 E HN 0.528 nan 8.360 nan 0.000 0.401 221 V N 3.730 123.592 119.914 -0.087 0.000 2.488 221 V HA 0.382 4.509 4.120 0.013 0.000 0.293 221 V C 0.570 176.547 176.094 -0.195 0.000 1.027 221 V CA -0.198 61.941 62.300 -0.268 0.000 0.862 221 V CB 1.493 33.106 31.823 -0.349 0.000 1.008 221 V HN 0.971 nan 8.190 nan 0.000 0.428 222 G N 3.517 112.144 108.800 -0.287 0.000 2.356 222 G HA2 0.070 4.038 3.960 0.013 0.000 0.296 222 G HA3 0.070 4.038 3.960 0.013 0.000 0.296 222 G C 1.249 176.282 174.900 0.221 0.000 1.022 222 G CA 0.986 46.143 45.100 0.096 0.000 0.961 222 G HN 2.371 nan 8.290 nan 0.000 0.510 223 G N -1.754 107.101 108.800 0.093 0.000 2.205 223 G HA2 -0.240 3.727 3.960 0.013 0.000 0.261 223 G HA3 -0.240 3.727 3.960 0.013 0.000 0.261 223 G C 0.374 175.337 174.900 0.105 0.000 0.980 223 G CA 0.429 45.606 45.100 0.128 0.000 0.632 223 G HN 1.197 nan 8.290 nan 0.000 0.533 224 I N 2.037 122.591 120.570 -0.026 0.000 2.325 224 I HA 0.336 4.513 4.170 0.013 0.000 0.291 224 I C 0.067 176.067 176.117 -0.195 0.000 1.019 224 I CA -1.051 60.149 61.300 -0.167 0.000 1.302 224 I CB 0.535 38.279 38.000 -0.427 0.000 1.401 224 I HN 0.050 nan 8.210 nan 0.000 0.485 225 H N 6.623 125.541 119.070 -0.254 0.000 2.872 225 H HA 0.254 4.818 4.556 0.013 0.000 0.273 225 H C -0.839 174.391 175.328 -0.164 0.000 1.205 225 H CA -0.239 55.727 56.048 -0.136 0.000 1.342 225 H CB -0.207 29.501 29.762 -0.090 0.000 1.469 225 H HN 0.292 nan 8.280 nan 0.000 0.487 226 Y N 3.206 123.558 120.300 0.086 0.000 2.714 226 Y HA 0.017 4.575 4.550 0.014 0.000 0.333 226 Y C 1.630 177.618 175.900 0.146 0.000 1.220 226 Y CA -0.689 57.478 58.100 0.111 0.000 1.513 226 Y CB -0.050 38.468 38.460 0.096 0.000 1.435 226 Y HN 0.691 nan 8.280 nan 0.000 0.489 227 N N 1.254 120.098 118.700 0.241 0.000 2.348 227 N HA -0.142 4.606 4.740 0.013 0.000 0.185 227 N C 0.341 175.986 175.510 0.226 0.000 1.019 227 N CA 0.867 54.045 53.050 0.213 0.000 0.880 227 N CB 0.285 38.862 38.487 0.150 0.000 0.965 227 N HN 0.413 nan 8.380 nan 0.000 0.437 228 A N 0.140 123.117 122.820 0.261 0.000 2.431 228 A HA 0.722 5.050 4.320 0.013 0.000 0.318 228 A C -0.435 177.404 177.584 0.426 0.000 1.330 228 A CA -0.445 51.755 52.037 0.272 0.000 0.804 228 A CB 0.826 19.906 19.000 0.134 0.000 1.135 228 A HN 0.402 nan 8.150 nan 0.000 0.483 229 A N 3.969 126.997 122.820 0.347 0.000 3.005 229 A HA 0.661 4.989 4.320 0.013 0.000 0.308 229 A C -3.215 174.516 177.584 0.245 0.000 1.173 229 A CA -1.078 51.138 52.037 0.299 0.000 0.796 229 A CB 0.444 19.605 19.000 0.268 0.000 1.325 229 A HN 0.441 nan 8.150 nan 0.000 0.467 230 P HA 0.438 nan 4.420 nan 0.000 0.267 230 P C -0.567 176.670 177.300 -0.105 0.000 1.209 230 P CA 0.342 63.359 63.100 -0.137 0.000 0.763 230 P CB 0.024 31.583 31.700 -0.235 0.000 0.816 231 F N 0.900 120.725 119.950 -0.208 0.000 2.631 231 F HA 0.777 5.311 4.527 0.011 0.000 0.328 231 F C -0.574 175.080 175.800 -0.243 0.000 1.067 231 F CA -1.108 56.779 58.000 -0.189 0.000 0.969 231 F CB 1.742 40.534 39.000 -0.345 0.000 1.332 231 F HN 0.307 nan 8.300 nan 0.000 0.490 232 N N -0.284 118.454 118.700 0.064 0.000 2.598 232 N HA 0.616 5.364 4.740 0.013 0.000 0.263 232 N C -1.437 173.967 175.510 -0.176 0.000 1.254 232 N CA -0.418 52.588 53.050 -0.073 0.000 0.863 232 N CB 1.754 40.245 38.487 0.008 0.000 1.586 232 N HN 1.136 nan 8.380 nan 0.000 0.491 233 G N -0.659 107.991 108.800 -0.251 0.000 3.243 233 G HA2 0.715 4.682 3.960 0.013 0.000 0.248 233 G HA3 0.715 4.682 3.960 0.013 0.000 0.248 233 G C -1.530 173.234 174.900 -0.226 0.000 1.267 233 G CA -0.907 43.942 45.100 -0.419 0.000 0.906 233 G HN 0.677 nan 8.290 nan 0.000 0.592 234 W N -1.843 119.445 121.300 -0.019 0.000 2.703 234 W HA 0.797 5.463 4.660 0.010 0.000 0.359 234 W C -1.015 175.505 176.519 0.000 0.000 1.168 234 W CA -1.950 55.403 57.345 0.013 0.000 1.177 234 W CB 0.377 29.867 29.460 0.050 0.000 1.434 234 W HN 0.426 nan 8.180 nan 0.000 0.618 235 Y N 1.753 122.242 120.300 0.315 0.000 2.304 235 Y HA 0.265 4.823 4.550 0.012 0.000 0.327 235 Y C 0.707 176.696 175.900 0.149 0.000 1.209 235 Y CA -0.755 57.422 58.100 0.129 0.000 1.299 235 Y CB 1.335 39.783 38.460 -0.020 0.000 1.249 235 Y HN 0.314 nan 8.280 nan 0.000 0.519 236 M N 2.631 122.400 119.600 0.282 0.000 2.129 236 M HA 0.320 4.807 4.480 0.013 0.000 0.348 236 M C 1.068 177.398 176.300 0.050 0.000 1.116 236 M CA -0.077 55.324 55.300 0.169 0.000 1.022 236 M CB 1.167 33.835 32.600 0.114 0.000 1.599 236 M HN 0.896 nan 8.290 nan 0.000 0.449 237 G N 1.887 110.671 108.800 -0.027 0.000 2.545 237 G HA2 -0.333 3.635 3.960 0.013 0.000 0.222 237 G HA3 -0.333 3.635 3.960 0.013 0.000 0.222 237 G C 1.175 175.965 174.900 -0.184 0.000 1.126 237 G CA 1.841 46.845 45.100 -0.161 0.000 0.754 237 G HN 0.886 nan 8.290 nan 0.000 0.583 238 T N -0.748 113.730 114.554 -0.127 0.000 2.803 238 T HA -0.094 4.264 4.350 0.013 0.000 0.269 238 T C 1.964 176.541 174.700 -0.205 0.000 1.052 238 T CA 1.700 63.680 62.100 -0.201 0.000 1.136 238 T CB -0.350 68.345 68.868 -0.288 0.000 0.864 238 T HN 0.540 nan 8.240 nan 0.000 0.467 239 E N 0.853 120.963 120.200 -0.150 0.000 2.153 239 E HA -0.020 4.338 4.350 0.013 0.000 0.194 239 E C 2.057 178.479 176.600 -0.297 0.000 0.988 239 E CA 1.261 57.586 56.400 -0.124 0.000 0.811 239 E CB -0.318 29.442 29.700 0.100 0.000 0.746 239 E HN 0.619 nan 8.360 nan 0.000 0.466 240 I N -0.046 120.226 120.570 -0.497 0.000 2.364 240 I HA -0.031 4.147 4.170 0.013 0.000 0.241 240 I C 2.532 178.329 176.117 -0.533 0.000 1.082 240 I CA 0.918 61.733 61.300 -0.808 0.000 1.401 240 I CB -0.391 36.982 38.000 -1.046 0.000 1.126 240 I HN 0.091 nan 8.210 nan 0.000 0.429 241 G N 0.344 108.928 108.800 -0.360 0.000 2.403 241 G HA2 -0.075 3.892 3.960 0.013 0.000 0.216 241 G HA3 -0.075 3.892 3.960 0.013 0.000 0.216 241 G C 1.625 176.430 174.900 -0.158 0.000 1.154 241 G CA 0.767 45.739 45.100 -0.213 0.000 0.784 241 G HN 0.455 nan 8.290 nan 0.000 0.538 242 A N -0.917 121.794 122.820 -0.182 0.000 2.267 242 A HA 0.419 4.746 4.320 0.013 0.000 0.213 242 A C 2.261 179.755 177.584 -0.149 0.000 1.192 242 A CA 0.421 52.365 52.037 -0.155 0.000 0.851 242 A CB 0.152 19.040 19.000 -0.187 0.000 0.881 242 A HN 0.179 nan 8.150 nan 0.000 0.494 243 R N -0.743 119.654 120.500 -0.172 0.000 3.199 243 R HA 0.145 4.493 4.340 0.013 0.000 0.158 243 R C 1.140 177.367 176.300 -0.122 0.000 1.302 243 R CA 0.561 56.577 56.100 -0.141 0.000 1.139 243 R CB -1.055 29.156 30.300 -0.148 0.000 1.304 243 R HN 0.337 nan 8.270 nan 0.000 0.483 244 N N 1.727 120.299 118.700 -0.214 0.000 2.132 244 N HA -0.125 4.622 4.740 0.013 0.000 0.191 244 N C 1.709 177.138 175.510 -0.135 0.000 1.015 244 N CA 1.344 54.253 53.050 -0.234 0.000 0.864 244 N CB -0.099 37.935 38.487 -0.755 0.000 1.006 244 N HN 0.206 nan 8.380 nan 0.000 0.430 245 L N -1.074 120.021 121.223 -0.215 0.000 2.616 245 L HA 0.330 4.678 4.340 0.013 0.000 0.229 245 L C 1.783 178.676 176.870 0.037 0.000 1.110 245 L CA 0.009 54.814 54.840 -0.059 0.000 0.884 245 L CB 0.175 42.157 42.059 -0.129 0.000 1.115 245 L HN 0.052 nan 8.230 nan 0.000 0.481 246 A N -1.201 121.616 122.820 -0.005 0.000 1.963 246 A HA 0.088 4.416 4.320 0.013 0.000 0.207 246 A C 0.502 178.098 177.584 0.019 0.000 1.243 246 A CA -0.019 52.023 52.037 0.009 0.000 0.728 246 A CB 0.039 19.018 19.000 -0.034 0.000 0.895 246 A HN 0.176 nan 8.150 nan 0.000 0.467 247 D N 1.080 121.483 120.400 0.005 0.000 2.548 247 D HA 0.071 4.719 4.640 0.013 0.000 0.231 247 D C 0.841 177.159 176.300 0.030 0.000 1.142 247 D CA 0.384 54.386 54.000 0.005 0.000 0.866 247 D CB 0.476 41.274 40.800 -0.004 0.000 1.190 247 D HN 0.448 nan 8.370 nan 0.000 0.469 248 E N 1.141 121.352 120.200 0.018 0.000 2.150 248 E HA -0.165 4.192 4.350 0.013 0.000 0.193 248 E C 1.221 177.832 176.600 0.017 0.000 0.985 248 E CA 0.805 57.219 56.400 0.025 0.000 0.814 248 E CB 0.155 29.866 29.700 0.018 0.000 0.752 248 E HN 0.338 nan 8.360 nan 0.000 0.466 249 K N 0.044 120.451 120.400 0.011 0.000 2.418 249 K HA 0.027 4.354 4.320 0.013 0.000 0.195 249 K C 1.227 177.833 176.600 0.010 0.000 1.035 249 K CA 0.163 56.452 56.287 0.004 0.000 1.003 249 K CB 0.390 32.889 32.500 -0.001 0.000 0.793 249 K HN -0.068 nan 8.250 nan 0.000 0.494 250 R N -0.513 120.011 120.500 0.041 0.000 2.138 250 R HA 0.126 4.473 4.340 0.013 0.000 0.129 250 R C 1.624 177.965 176.300 0.068 0.000 1.410 250 R CA 0.124 56.279 56.100 0.093 0.000 1.523 250 R CB -1.088 29.323 30.300 0.185 0.000 1.468 250 R HN -0.003 nan 8.270 nan 0.000 0.550 251 Y N 1.311 121.657 120.300 0.076 0.000 2.509 251 Y HA -0.075 4.483 4.550 0.013 0.000 0.293 251 Y C 0.186 176.118 175.900 0.053 0.000 1.133 251 Y CA 0.943 59.091 58.100 0.080 0.000 1.283 251 Y CB -0.265 38.276 38.460 0.134 0.000 1.001 251 Y HN 0.473 nan 8.280 nan 0.000 0.555 252 D N 0.452 120.952 120.400 0.166 0.000 2.735 252 D HA -0.192 4.455 4.640 0.013 0.000 0.235 252 D C 0.524 176.896 176.300 0.119 0.000 1.175 252 D CA 0.415 54.480 54.000 0.109 0.000 0.683 252 D CB -0.463 40.379 40.800 0.069 0.000 1.008 252 D HN 0.156 nan 8.370 nan 0.000 0.416 253 K N 0.442 120.919 120.400 0.128 0.000 2.367 253 K HA 0.165 4.492 4.320 0.013 0.000 0.194 253 K C 2.065 178.727 176.600 0.105 0.000 1.027 253 K CA -0.205 56.148 56.287 0.110 0.000 1.075 253 K CB 0.115 32.681 32.500 0.111 0.000 0.845 253 K HN 0.420 nan 8.250 nan 0.000 0.529 254 L N 0.972 122.276 121.223 0.136 0.000 2.013 254 L HA -0.230 4.117 4.340 0.013 0.000 0.212 254 L C 2.604 179.643 176.870 0.282 0.000 1.073 254 L CA 1.624 56.588 54.840 0.207 0.000 0.753 254 L CB -0.556 41.625 42.059 0.204 0.000 0.890 254 L HN 0.201 nan 8.230 nan 0.000 0.432 255 K N 0.714 121.261 120.400 0.245 0.000 2.097 255 K HA -0.201 4.127 4.320 0.013 0.000 0.206 255 K C 2.114 178.700 176.600 -0.022 0.000 1.049 255 K CA 1.442 57.770 56.287 0.068 0.000 0.933 255 K CB 0.082 32.585 32.500 0.005 0.000 0.717 255 K HN 0.226 nan 8.250 nan 0.000 0.442 256 K N 0.018 120.420 120.400 0.003 0.000 2.155 256 K HA -0.049 4.279 4.320 0.013 0.000 0.203 256 K C 1.915 178.468 176.600 -0.078 0.000 1.052 256 K CA 0.922 57.183 56.287 -0.044 0.000 0.948 256 K CB 0.178 32.660 32.500 -0.031 0.000 0.728 256 K HN -0.027 nan 8.250 nan 0.000 0.448 257 V N 1.247 121.139 119.914 -0.036 0.000 2.358 257 V HA -0.223 3.905 4.120 0.013 0.000 0.246 257 V C 2.293 178.393 176.094 0.009 0.000 1.047 257 V CA 1.967 64.235 62.300 -0.053 0.000 1.035 257 V CB -0.583 31.293 31.823 0.088 0.000 0.658 257 V HN 0.330 nan 8.190 nan 0.000 0.452 258 A N -0.609 122.245 122.820 0.056 0.000 1.940 258 A HA -0.263 4.065 4.320 0.013 0.000 0.219 258 A C 2.551 180.108 177.584 -0.045 0.000 1.176 258 A CA 2.339 54.399 52.037 0.039 0.000 0.631 258 A CB -0.764 18.227 19.000 -0.015 0.000 0.814 258 A HN 0.483 nan 8.150 nan 0.000 0.446 259 S N -0.419 115.231 115.700 -0.083 0.000 2.343 259 S HA -0.160 4.317 4.470 0.013 0.000 0.219 259 S C 2.070 176.625 174.600 -0.074 0.000 1.033 259 S CA 2.218 60.362 58.200 -0.093 0.000 1.014 259 S CB -0.811 62.329 63.200 -0.099 0.000 0.915 259 S HN 1.010 nan 8.310 nan 0.000 0.435 260 V N 1.798 121.655 119.914 -0.095 0.000 2.626 260 V HA -0.023 4.105 4.120 0.013 0.000 0.252 260 V C 2.104 178.178 176.094 -0.034 0.000 1.067 260 V CA 1.750 63.996 62.300 -0.090 0.000 1.081 260 V CB -1.305 30.408 31.823 -0.183 0.000 0.686 260 V HN 0.748 nan 8.190 nan 0.000 0.468 261 I N -1.357 119.210 120.570 -0.005 0.000 3.428 261 I HA 0.526 4.704 4.170 0.013 0.000 0.286 261 I C 1.568 177.685 176.117 -0.001 0.000 1.287 261 I CA 0.787 62.096 61.300 0.016 0.000 1.396 261 I CB -0.441 37.594 38.000 0.060 0.000 1.062 261 I HN 0.451 nan 8.210 nan 0.000 0.471 262 G N 2.753 111.545 108.800 -0.013 0.000 2.132 262 G HA2 -0.241 3.727 3.960 0.013 0.000 0.234 262 G HA3 -0.241 3.727 3.960 0.013 0.000 0.234 262 G C 0.132 175.025 174.900 -0.011 0.000 0.989 262 G CA 0.358 45.448 45.100 -0.017 0.000 0.676 262 G HN 0.751 nan 8.290 nan 0.000 0.522 263 I N -1.984 118.582 120.570 -0.006 0.000 2.707 263 I HA 0.870 5.047 4.170 0.013 0.000 0.309 263 I C 0.446 176.523 176.117 -0.068 0.000 1.001 263 I CA -0.890 60.412 61.300 0.004 0.000 1.129 263 I CB 1.978 40.019 38.000 0.069 0.000 1.308 263 I HN 0.107 nan 8.210 nan 0.000 0.466 264 S N 1.124 116.777 115.700 -0.078 0.000 2.617 264 S HA 0.362 4.839 4.470 0.013 0.000 0.269 264 S C 0.780 175.114 174.600 -0.443 0.000 1.292 264 S CA 0.080 58.156 58.200 -0.206 0.000 1.010 264 S CB 0.804 63.923 63.200 -0.135 0.000 0.944 264 S HN 0.859 nan 8.310 nan 0.000 0.536 265 T N 1.009 115.124 114.554 -0.732 0.000 3.174 265 T HA 0.274 4.631 4.350 0.013 0.000 0.269 265 T C 0.836 175.011 174.700 -0.874 0.000 1.017 265 T CA -0.448 60.747 62.100 -1.507 0.000 0.899 265 T CB -0.285 67.665 68.868 -1.530 0.000 1.077 265 T HN 0.480 nan 8.240 nan 0.000 0.552 266 N N 1.553 119.877 118.700 -0.626 0.000 2.106 266 N HA 0.047 4.795 4.740 0.013 0.000 0.188 266 N C -0.526 174.595 175.510 -0.648 0.000 1.029 266 N CA 1.063 53.661 53.050 -0.754 0.000 0.848 266 N CB -0.175 37.548 38.487 -1.272 0.000 1.007 266 N HN 0.609 nan 8.380 nan 0.000 0.423 267 Y N -0.249 120.143 120.300 0.153 0.000 2.425 267 Y HA 0.450 5.007 4.550 0.013 0.000 0.344 267 Y C 0.889 176.984 175.900 0.324 0.000 0.969 267 Y CA -1.133 57.092 58.100 0.208 0.000 1.052 267 Y CB 0.968 39.500 38.460 0.121 0.000 1.215 267 Y HN -0.220 nan 8.280 nan 0.000 0.451 268 N N 0.455 119.366 118.700 0.352 0.000 2.223 268 N HA -0.138 4.609 4.740 0.013 0.000 0.185 268 N C 1.716 177.304 175.510 0.129 0.000 1.016 268 N CA 1.869 55.015 53.050 0.160 0.000 0.863 268 N CB -0.331 38.201 38.487 0.074 0.000 0.983 268 N HN 0.895 nan 8.380 nan 0.000 0.429 269 T N -1.459 113.198 114.554 0.171 0.000 2.977 269 T HA -0.075 4.282 4.350 0.013 0.000 0.271 269 T C 1.049 175.820 174.700 0.120 0.000 1.105 269 T CA 1.012 63.178 62.100 0.109 0.000 1.116 269 T CB -0.053 68.858 68.868 0.071 0.000 0.878 269 T HN -0.037 nan 8.240 nan 0.000 0.509 270 D N 1.133 121.658 120.400 0.208 0.000 2.349 270 D HA 0.194 4.841 4.640 0.013 0.000 0.215 270 D C 0.925 177.325 176.300 0.166 0.000 1.016 270 D CA -0.030 54.093 54.000 0.205 0.000 0.870 270 D CB -0.295 40.689 40.800 0.306 0.000 0.917 270 D HN 0.432 nan 8.370 nan 0.000 0.524 271 L N 1.018 122.304 121.223 0.104 0.000 3.677 271 L HA -0.195 4.153 4.340 0.013 0.000 0.464 271 L C 1.441 178.328 176.870 0.028 0.000 1.278 271 L CA -0.242 54.590 54.840 -0.013 0.000 0.806 271 L CB -1.513 40.544 42.059 -0.003 0.000 1.610 271 L HN 0.419 nan 8.230 nan 0.000 0.867 272 W N -0.264 121.060 121.300 0.040 0.000 2.436 272 W HA -0.065 4.602 4.660 0.012 0.000 0.284 272 W C 1.659 178.194 176.519 0.026 0.000 1.225 272 W CA 0.968 58.332 57.345 0.031 0.000 1.271 272 W CB -0.501 28.973 29.460 0.022 0.000 1.114 272 W HN 0.304 nan 8.180 nan 0.000 0.559 273 K N 1.178 121.203 120.400 -0.624 0.000 2.057 273 K HA -0.148 4.180 4.320 0.013 0.000 0.206 273 K C 1.496 177.987 176.600 -0.182 0.000 1.050 273 K CA 2.338 58.298 56.287 -0.545 0.000 0.935 273 K CB -0.275 31.731 32.500 -0.823 0.000 0.715 273 K HN 0.061 nan 8.250 nan 0.000 0.439 274 D N 0.457 120.760 120.400 -0.162 0.000 2.097 274 D HA -0.184 4.464 4.640 0.013 0.000 0.197 274 D C 1.954 178.258 176.300 0.007 0.000 0.984 274 D CA 0.951 54.910 54.000 -0.069 0.000 0.826 274 D CB -0.018 40.745 40.800 -0.061 0.000 0.973 274 D HN 0.176 nan 8.370 nan 0.000 0.460 275 Q N 0.245 120.074 119.800 0.047 0.000 2.119 275 Q HA -0.123 4.224 4.340 0.013 0.000 0.201 275 Q C 2.052 178.122 176.000 0.117 0.000 0.972 275 Q CA 1.329 57.186 55.803 0.089 0.000 0.847 275 Q CB -0.084 28.723 28.738 0.116 0.000 0.903 275 Q HN 0.296 nan 8.270 nan 0.000 0.433 276 A N 0.622 123.529 122.820 0.146 0.000 1.877 276 A HA -0.164 4.164 4.320 0.013 0.000 0.216 276 A C 2.016 179.684 177.584 0.140 0.000 1.186 276 A CA 1.140 53.285 52.037 0.180 0.000 0.620 276 A CB -0.719 18.429 19.000 0.247 0.000 0.822 276 A HN 0.450 nan 8.150 nan 0.000 0.443 277 L N -0.496 120.772 121.223 0.074 0.000 2.046 277 L HA -0.172 4.175 4.340 0.013 0.000 0.208 277 L C 2.558 179.457 176.870 0.050 0.000 1.077 277 L CA 1.131 55.994 54.840 0.038 0.000 0.747 277 L CB -0.445 41.602 42.059 -0.019 0.000 0.896 277 L HN 0.266 nan 8.230 nan 0.000 0.432 278 V N -0.546 119.405 119.914 0.061 0.000 2.295 278 V HA -0.238 3.890 4.120 0.013 0.000 0.246 278 V C 2.478 178.624 176.094 0.085 0.000 1.049 278 V CA 1.623 63.965 62.300 0.071 0.000 1.024 278 V CB -0.485 31.381 31.823 0.072 0.000 0.648 278 V HN 0.436 nan 8.190 nan 0.000 0.447 279 E N -0.104 120.175 120.200 0.131 0.000 2.107 279 E HA -0.154 4.204 4.350 0.013 0.000 0.191 279 E C 2.075 178.755 176.600 0.132 0.000 0.982 279 E CA 0.853 57.367 56.400 0.190 0.000 0.809 279 E CB -0.434 29.410 29.700 0.240 0.000 0.756 279 E HN 0.479 nan 8.360 nan 0.000 0.459 280 L N 1.862 123.199 121.223 0.189 0.000 2.056 280 L HA -0.074 4.273 4.340 0.013 0.000 0.207 280 L C 1.590 178.480 176.870 0.034 0.000 1.078 280 L CA 1.661 56.628 54.840 0.212 0.000 0.749 280 L CB -0.552 41.640 42.059 0.221 0.000 0.901 280 L HN -0.002 nan 8.230 nan 0.000 0.433 281 N N -0.237 118.468 118.700 0.009 0.000 2.188 281 N HA -0.164 4.583 4.740 0.013 0.000 0.184 281 N C 1.705 177.186 175.510 -0.049 0.000 1.018 281 N CA 1.250 54.281 53.050 -0.032 0.000 0.858 281 N CB -0.014 38.467 38.487 -0.010 0.000 0.989 281 N HN 0.465 nan 8.380 nan 0.000 0.426 282 K N 1.127 121.487 120.400 -0.066 0.000 2.057 282 K HA 0.011 4.339 4.320 0.013 0.000 0.206 282 K C 2.172 178.640 176.600 -0.220 0.000 1.050 282 K CA 1.063 57.270 56.287 -0.134 0.000 0.935 282 K CB -0.080 32.307 32.500 -0.188 0.000 0.715 282 K HN 0.082 nan 8.250 nan 0.000 0.439 283 A N 1.042 123.674 122.820 -0.313 0.000 1.908 283 A HA -0.145 4.183 4.320 0.013 0.000 0.218 283 A C 2.374 179.914 177.584 -0.074 0.000 1.181 283 A CA 1.525 53.360 52.037 -0.336 0.000 0.627 283 A CB -0.727 17.898 19.000 -0.626 0.000 0.818 283 A HN 0.072 nan 8.150 nan 0.000 0.445 284 V N 0.082 119.956 119.914 -0.066 0.000 2.295 284 V HA -0.263 3.865 4.120 0.013 0.000 0.246 284 V C 2.588 178.667 176.094 -0.026 0.000 1.049 284 V CA 2.025 64.295 62.300 -0.050 0.000 1.024 284 V CB -0.776 30.943 31.823 -0.173 0.000 0.648 284 V HN 0.578 nan 8.190 nan 0.000 0.447 285 L N -1.155 120.043 121.223 -0.042 0.000 2.017 285 L HA -0.225 4.123 4.340 0.013 0.000 0.208 285 L C 2.534 179.439 176.870 0.058 0.000 1.073 285 L CA 2.190 57.026 54.840 -0.008 0.000 0.745 285 L CB -0.772 41.286 42.059 -0.001 0.000 0.894 285 L HN 0.445 nan 8.230 nan 0.000 0.432 286 Y N 0.398 120.653 120.300 -0.075 0.000 2.274 286 Y HA -0.231 4.328 4.550 0.014 0.000 0.290 286 Y C 2.650 178.537 175.900 -0.022 0.000 1.145 286 Y CA 1.621 59.676 58.100 -0.075 0.000 1.203 286 Y CB -0.147 38.217 38.460 -0.161 0.000 0.984 286 Y HN 0.067 nan 8.280 nan 0.000 0.533 287 S N -0.443 115.227 115.700 -0.050 0.000 2.345 287 S HA -0.160 4.318 4.470 0.013 0.000 0.219 287 S C 1.666 176.232 174.600 -0.056 0.000 1.031 287 S CA 1.331 59.473 58.200 -0.097 0.000 0.984 287 S CB -0.740 62.510 63.200 0.083 0.000 0.874 287 S HN 0.518 nan 8.310 nan 0.000 0.451 288 Y N 2.061 122.289 120.300 -0.120 0.000 2.128 288 Y HA -0.159 4.398 4.550 0.013 0.000 0.284 288 Y C 2.491 178.321 175.900 -0.115 0.000 1.154 288 Y CA 1.456 59.505 58.100 -0.085 0.000 1.149 288 Y CB -0.649 37.787 38.460 -0.041 0.000 0.976 288 Y HN 0.104 nan 8.280 nan 0.000 0.505 289 K N 0.985 121.398 120.400 0.022 0.000 2.063 289 K HA -0.216 4.111 4.320 0.013 0.000 0.208 289 K C 2.096 178.611 176.600 -0.141 0.000 1.048 289 K CA 1.845 58.096 56.287 -0.061 0.000 0.928 289 K CB -0.323 32.141 32.500 -0.060 0.000 0.713 289 K HN 0.182 nan 8.250 nan 0.000 0.442 290 K N 0.156 120.399 120.400 -0.261 0.000 2.097 290 K HA -0.172 4.155 4.320 0.013 0.000 0.206 290 K C 1.962 178.445 176.600 -0.194 0.000 1.049 290 K CA 1.629 57.734 56.287 -0.302 0.000 0.933 290 K CB -0.011 32.162 32.500 -0.544 0.000 0.717 290 K HN 0.344 nan 8.250 nan 0.000 0.442 291 Q N -0.593 119.098 119.800 -0.181 0.000 2.403 291 Q HA 0.023 4.371 4.340 0.013 0.000 0.203 291 Q C 0.231 176.159 176.000 -0.120 0.000 0.932 291 Q CA 0.583 56.296 55.803 -0.150 0.000 0.945 291 Q CB 0.331 28.959 28.738 -0.183 0.000 1.045 291 Q HN 0.549 nan 8.270 nan 0.000 0.511 292 G N 0.256 108.992 108.800 -0.106 0.000 2.160 292 G HA2 -0.213 3.754 3.960 0.013 0.000 0.244 292 G HA3 -0.213 3.754 3.960 0.013 0.000 0.244 292 G C -0.283 174.576 174.900 -0.068 0.000 1.022 292 G CA 0.288 45.340 45.100 -0.080 0.000 0.741 292 G HN 0.230 nan 8.290 nan 0.000 0.508 293 V N 0.948 120.824 119.914 -0.063 0.000 2.435 293 V HA 0.592 4.720 4.120 0.013 0.000 0.290 293 V C 1.007 177.143 176.094 0.070 0.000 1.030 293 V CA -0.330 61.962 62.300 -0.013 0.000 0.881 293 V CB 1.722 33.487 31.823 -0.097 0.000 0.983 293 V HN 0.404 nan 8.190 nan 0.000 0.445 294 S N 4.936 120.659 115.700 0.039 0.000 2.558 294 S HA 0.527 5.005 4.470 0.013 0.000 0.288 294 S C -0.216 174.441 174.600 0.096 0.000 1.318 294 S CA 0.222 58.386 58.200 -0.061 0.000 1.056 294 S CB 0.225 63.295 63.200 -0.216 0.000 0.853 294 S HN 0.656 nan 8.310 nan 0.000 0.505 295 I N 1.720 122.267 120.570 -0.040 0.000 2.897 295 I HA 0.531 4.708 4.170 0.013 0.000 0.299 295 I C -1.766 174.353 176.117 0.003 0.000 1.527 295 I CA -0.618 60.728 61.300 0.076 0.000 0.979 295 I CB 1.643 39.658 38.000 0.024 0.000 1.360 295 I HN 0.466 nan 8.210 nan 0.000 0.495 296 V N 4.506 124.504 119.914 0.141 0.000 2.760 296 V HA 0.475 4.603 4.120 0.013 0.000 0.309 296 V C -1.358 174.812 176.094 0.128 0.000 1.077 296 V CA -0.301 62.085 62.300 0.143 0.000 0.910 296 V CB 2.333 34.345 31.823 0.315 0.000 1.008 296 V HN 0.867 nan 8.190 nan 0.000 0.424 297 D N 3.864 124.320 120.400 0.092 0.000 2.313 297 D HA 0.201 4.849 4.640 0.013 0.000 0.247 297 D C 1.295 177.625 176.300 0.050 0.000 1.094 297 D CA -0.006 54.038 54.000 0.073 0.000 0.925 297 D CB 0.558 41.384 40.800 0.044 0.000 1.188 297 D HN 0.747 nan 8.370 nan 0.000 0.430 298 H N 1.005 120.012 119.070 -0.105 0.000 2.457 298 H HA -0.170 4.394 4.556 0.012 0.000 0.297 298 H C 0.775 175.991 175.328 -0.187 0.000 1.092 298 H CA 1.639 57.578 56.048 -0.181 0.000 1.309 298 H CB -0.776 28.823 29.762 -0.273 0.000 1.382 298 H HN 0.659 nan 8.280 nan 0.000 0.535 299 H N 0.627 119.577 119.070 -0.200 0.000 2.372 299 H HA 0.002 4.565 4.556 0.013 0.000 0.301 299 H C 2.145 177.503 175.328 0.049 0.000 1.065 299 H CA 1.798 57.804 56.048 -0.071 0.000 1.364 299 H CB -0.009 29.671 29.762 -0.137 0.000 1.406 299 H HN 0.299 nan 8.280 nan 0.000 0.521 300 T N 0.459 115.107 114.554 0.156 0.000 2.821 300 T HA -0.132 4.225 4.350 0.013 0.000 0.267 300 T C 2.360 177.189 174.700 0.216 0.000 1.046 300 T CA 1.086 63.288 62.100 0.169 0.000 1.139 300 T CB -0.404 68.551 68.868 0.146 0.000 0.871 300 T HN 0.492 nan 8.240 nan 0.000 0.454 301 A N 1.538 124.485 122.820 0.212 0.000 1.873 301 A HA 0.197 4.525 4.320 0.013 0.000 0.215 301 A C 2.667 180.415 177.584 0.274 0.000 1.186 301 A CA 1.761 53.952 52.037 0.256 0.000 0.616 301 A CB -1.164 17.961 19.000 0.208 0.000 0.823 301 A HN 0.494 nan 8.150 nan 0.000 0.442 302 A N -0.879 122.088 122.820 0.245 0.000 1.902 302 A HA -0.125 4.202 4.320 0.013 0.000 0.217 302 A C 2.481 180.336 177.584 0.452 0.000 1.181 302 A CA 2.212 54.465 52.037 0.360 0.000 0.623 302 A CB -1.064 18.110 19.000 0.290 0.000 0.818 302 A HN 0.529 nan 8.150 nan 0.000 0.443 303 S N -0.731 115.152 115.700 0.305 0.000 2.359 303 S HA -0.261 4.217 4.470 0.013 0.000 0.224 303 S C 2.165 176.875 174.600 0.183 0.000 1.035 303 S CA 1.928 60.253 58.200 0.209 0.000 1.018 303 S CB -0.361 62.938 63.200 0.166 0.000 0.876 303 S HN 0.694 nan 8.310 nan 0.000 0.448 304 Q N -1.071 118.865 119.800 0.228 0.000 2.167 304 Q HA -0.046 4.301 4.340 0.013 0.000 0.202 304 Q C 1.778 177.898 176.000 0.199 0.000 0.970 304 Q CA 1.393 57.305 55.803 0.181 0.000 0.855 304 Q CB -0.233 28.653 28.738 0.247 0.000 0.911 304 Q HN 0.660 nan 8.270 nan 0.000 0.438 305 F N 1.516 121.565 119.950 0.165 0.000 2.325 305 F HA -0.061 4.473 4.527 0.012 0.000 0.299 305 F C 2.050 178.034 175.800 0.307 0.000 1.090 305 F CA 1.050 59.189 58.000 0.231 0.000 1.392 305 F CB 0.099 39.232 39.000 0.222 0.000 1.053 305 F HN -0.165 nan 8.300 nan 0.000 0.521 306 K N 0.350 120.828 120.400 0.131 0.000 2.057 306 K HA -0.215 4.113 4.320 0.013 0.000 0.206 306 K C 2.405 178.914 176.600 -0.152 0.000 1.050 306 K CA 1.273 57.429 56.287 -0.219 0.000 0.935 306 K CB -0.230 31.968 32.500 -0.502 0.000 0.715 306 K HN 0.186 nan 8.250 nan 0.000 0.439 307 R N -0.239 120.224 120.500 -0.062 0.000 2.127 307 R HA -0.163 4.184 4.340 0.013 0.000 0.238 307 R C 2.194 178.461 176.300 -0.055 0.000 1.134 307 R CA 1.529 57.597 56.100 -0.053 0.000 0.975 307 R CB -0.375 29.914 30.300 -0.019 0.000 0.865 307 R HN 0.213 nan 8.270 nan 0.000 0.447 308 F N 1.705 121.537 119.950 -0.197 0.000 2.102 308 F HA -0.142 4.393 4.527 0.013 0.000 0.298 308 F C 1.650 177.310 175.800 -0.234 0.000 1.105 308 F CA 1.831 59.704 58.000 -0.211 0.000 1.239 308 F CB -0.242 38.615 39.000 -0.239 0.000 0.991 308 F HN 0.059 nan 8.300 nan 0.000 0.474 309 E N 0.105 120.033 120.200 -0.454 0.000 2.118 309 E HA -0.256 4.101 4.350 0.013 0.000 0.195 309 E C 2.021 178.419 176.600 -0.336 0.000 0.992 309 E CA 1.764 57.897 56.400 -0.445 0.000 0.804 309 E CB -0.381 29.175 29.700 -0.240 0.000 0.741 309 E HN 0.624 nan 8.360 nan 0.000 0.458 310 E N 1.020 121.074 120.200 -0.243 0.000 2.051 310 E HA -0.203 4.154 4.350 0.013 0.000 0.192 310 E C 2.215 178.706 176.600 -0.182 0.000 0.991 310 E CA 0.964 57.260 56.400 -0.173 0.000 0.799 310 E CB -0.070 29.556 29.700 -0.123 0.000 0.748 310 E HN 0.294 nan 8.360 nan 0.000 0.449 311 Q N 0.446 120.123 119.800 -0.205 0.000 2.124 311 Q HA -0.176 4.171 4.340 0.013 0.000 0.202 311 Q C 2.033 177.905 176.000 -0.212 0.000 0.977 311 Q CA 0.911 56.617 55.803 -0.161 0.000 0.850 311 Q CB 0.032 28.713 28.738 -0.096 0.000 0.901 311 Q HN 0.195 nan 8.270 nan 0.000 0.429 312 E N 0.680 120.645 120.200 -0.392 0.000 2.150 312 E HA -0.192 4.166 4.350 0.013 0.000 0.193 312 E C 1.774 178.240 176.600 -0.225 0.000 0.985 312 E CA 0.971 57.147 56.400 -0.375 0.000 0.814 312 E CB 0.026 29.381 29.700 -0.575 0.000 0.752 312 E HN 0.300 nan 8.360 nan 0.000 0.466 313 E N 1.382 121.462 120.200 -0.200 0.000 2.072 313 E HA -0.160 4.197 4.350 0.013 0.000 0.190 313 E C 1.925 178.465 176.600 -0.099 0.000 0.982 313 E CA 1.286 57.606 56.400 -0.132 0.000 0.803 313 E CB -0.075 29.554 29.700 -0.119 0.000 0.755 313 E HN 0.287 nan 8.360 nan 0.000 0.453 314 E N -0.798 119.344 120.200 -0.097 0.000 2.150 314 E HA -0.105 4.253 4.350 0.013 0.000 0.193 314 E C 1.587 178.156 176.600 -0.052 0.000 0.985 314 E CA 0.878 57.238 56.400 -0.066 0.000 0.814 314 E CB -0.141 29.523 29.700 -0.059 0.000 0.752 314 E HN 0.325 nan 8.360 nan 0.000 0.466 315 A N -0.207 122.577 122.820 -0.060 0.000 2.169 315 A HA 0.207 4.535 4.320 0.013 0.000 0.212 315 A C 1.759 179.317 177.584 -0.044 0.000 1.153 315 A CA 0.998 53.013 52.037 -0.036 0.000 0.756 315 A CB -0.224 18.761 19.000 -0.025 0.000 0.813 315 A HN 0.449 nan 8.150 nan 0.000 0.471 316 G N -1.050 107.713 108.800 -0.061 0.000 2.157 316 G HA2 -0.235 3.732 3.960 0.013 0.000 0.248 316 G HA3 -0.235 3.732 3.960 0.013 0.000 0.248 316 G C 0.262 175.124 174.900 -0.064 0.000 0.979 316 G CA 0.213 45.281 45.100 -0.055 0.000 0.650 316 G HN 0.601 nan 8.290 nan 0.000 0.529 317 R N 0.001 120.447 120.500 -0.089 0.000 2.457 317 R HA 0.518 4.866 4.340 0.013 0.000 0.284 317 R C -0.132 176.106 176.300 -0.103 0.000 1.024 317 R CA -0.713 55.327 56.100 -0.099 0.000 1.025 317 R CB 0.678 30.898 30.300 -0.134 0.000 1.063 317 R HN 0.021 nan 8.270 nan 0.000 0.493 318 K N 1.904 122.259 120.400 -0.075 0.000 2.322 318 K HA 0.112 4.439 4.320 0.013 0.000 0.283 318 K C -0.471 176.098 176.600 -0.053 0.000 1.042 318 K CA -0.317 55.937 56.287 -0.055 0.000 0.958 318 K CB 0.397 32.879 32.500 -0.030 0.000 0.984 318 K HN 0.246 nan 8.250 nan 0.000 0.473 319 L N 3.117 124.316 121.223 -0.039 0.000 2.305 319 L HA 0.416 4.763 4.340 0.013 0.000 0.281 319 L C -0.397 176.538 176.870 0.108 0.000 1.085 319 L CA 0.416 55.264 54.840 0.013 0.000 0.813 319 L CB 0.900 42.962 42.059 0.004 0.000 1.157 319 L HN 0.817 nan 8.230 nan 0.000 0.436 320 T N 1.649 116.297 114.554 0.156 0.000 2.876 320 T HA 0.954 5.312 4.350 0.013 0.000 0.289 320 T C -0.283 174.552 174.700 0.225 0.000 1.014 320 T CA -0.256 61.945 62.100 0.168 0.000 0.986 320 T CB 1.665 70.583 68.868 0.082 0.000 1.021 320 T HN 1.011 nan 8.240 nan 0.000 0.458 321 G N 0.660 109.599 108.800 0.231 0.000 2.601 321 G HA2 0.489 4.457 3.960 0.013 0.000 0.291 321 G HA3 0.489 4.457 3.960 0.013 0.000 0.291 321 G C -2.114 172.852 174.900 0.110 0.000 1.456 321 G CA -0.758 44.422 45.100 0.132 0.000 0.804 321 G HN 0.737 nan 8.290 nan 0.000 0.499 322 D N 0.137 120.539 120.400 0.004 0.000 2.454 322 D HA 0.169 4.816 4.640 0.013 0.000 0.225 322 D C 0.831 177.201 176.300 0.117 0.000 1.081 322 D CA -0.890 53.156 54.000 0.077 0.000 0.864 322 D CB 0.834 41.622 40.800 -0.019 0.000 1.040 322 D HN 0.401 nan 8.370 nan 0.000 0.517 323 W N 3.163 124.483 121.300 0.033 0.000 2.304 323 W HA -0.321 4.347 4.660 0.013 0.000 0.315 323 W C 2.217 178.757 176.519 0.036 0.000 1.233 323 W CA 2.835 60.202 57.345 0.037 0.000 1.261 323 W CB -0.229 29.308 29.460 0.129 0.000 1.150 323 W HN 0.498 nan 8.180 nan 0.000 0.494 324 T N -3.401 111.429 114.554 0.459 0.000 2.977 324 T HA -0.254 4.104 4.350 0.013 0.000 0.271 324 T C 1.249 176.045 174.700 0.160 0.000 1.105 324 T CA 1.476 63.780 62.100 0.341 0.000 1.116 324 T CB -0.713 68.394 68.868 0.397 0.000 0.878 324 T HN 0.335 nan 8.240 nan 0.000 0.509 325 W N 0.007 121.246 121.300 -0.103 0.000 2.915 325 W HA 0.548 5.215 4.660 0.012 0.000 0.276 325 W C 1.890 178.252 176.519 -0.261 0.000 1.215 325 W CA -0.742 56.517 57.345 -0.143 0.000 1.514 325 W CB 0.089 29.496 29.460 -0.089 0.000 1.017 325 W HN 0.166 nan 8.180 nan 0.000 0.598 326 L N 0.753 121.876 121.223 -0.166 0.000 2.179 326 L HA 0.030 4.377 4.340 0.013 0.000 0.208 326 L C 1.168 177.789 176.870 -0.414 0.000 1.096 326 L CA 0.438 55.038 54.840 -0.401 0.000 0.779 326 L CB -0.731 40.944 42.059 -0.639 0.000 0.922 326 L HN -0.153 nan 8.230 nan 0.000 0.443 327 I N -0.549 119.721 120.570 -0.500 0.000 2.556 327 I HA 0.195 4.372 4.170 0.013 0.000 0.284 327 I C -2.109 173.823 176.117 -0.309 0.000 1.114 327 I CA -1.813 59.207 61.300 -0.466 0.000 1.418 327 I CB -0.041 37.537 38.000 -0.704 0.000 1.394 327 I HN -0.158 nan 8.210 nan 0.000 0.552 328 P HA 0.202 nan 4.420 nan 0.000 0.275 328 P C -2.110 175.031 177.300 -0.265 0.000 1.228 328 P CA -1.561 61.387 63.100 -0.253 0.000 0.786 328 P CB 0.447 31.989 31.700 -0.263 0.000 0.927 329 P HA -0.022 nan 4.420 nan 0.000 0.225 329 P C 0.432 177.600 177.300 -0.221 0.000 1.148 329 P CA 1.301 64.264 63.100 -0.228 0.000 0.779 329 P CB 0.343 31.908 31.700 -0.224 0.000 0.780 330 I N -0.385 119.993 120.570 -0.319 0.000 2.465 330 I HA 0.111 4.288 4.170 0.013 0.000 0.291 330 I C 0.543 176.539 176.117 -0.203 0.000 1.014 330 I CA -0.744 60.394 61.300 -0.270 0.000 1.093 330 I CB 1.162 38.963 38.000 -0.332 0.000 1.267 330 I HN -0.158 nan 8.210 nan 0.000 0.431 331 S N 5.787 121.453 115.700 -0.058 0.000 3.631 331 S HA -0.091 4.387 4.470 0.013 0.000 0.366 331 S C -1.240 173.354 174.600 -0.011 0.000 0.993 331 S CA 0.355 58.568 58.200 0.021 0.000 1.167 331 S CB -1.059 62.261 63.200 0.200 0.000 0.909 331 S HN 0.660 nan 8.310 nan 0.000 0.478 332 P HA -0.088 nan 4.420 nan 0.000 0.218 332 P C 1.325 178.516 177.300 -0.182 0.000 1.149 332 P CA 1.509 64.562 63.100 -0.078 0.000 0.817 332 P CB -0.046 31.653 31.700 -0.001 0.000 0.785 333 A N 0.158 122.643 122.820 -0.558 0.000 2.168 333 A HA 0.156 4.483 4.320 0.013 0.000 0.215 333 A C 2.278 179.823 177.584 -0.064 0.000 1.152 333 A CA 1.271 52.815 52.037 -0.823 0.000 0.716 333 A CB -1.126 17.296 19.000 -0.962 0.000 0.794 333 A HN 0.248 nan 8.150 nan 0.000 0.465 334 A N -0.318 122.516 122.820 0.023 0.000 2.208 334 A HA 0.299 4.627 4.320 0.013 0.000 0.209 334 A C 1.374 179.098 177.584 0.234 0.000 1.161 334 A CA 1.189 53.317 52.037 0.151 0.000 0.782 334 A CB -0.590 18.521 19.000 0.185 0.000 0.816 334 A HN 0.603 nan 8.150 nan 0.000 0.477 335 T N -4.009 110.684 114.554 0.232 0.000 2.950 335 T HA 0.386 4.744 4.350 0.013 0.000 0.288 335 T C 1.057 175.982 174.700 0.375 0.000 1.035 335 T CA 0.104 62.371 62.100 0.278 0.000 1.028 335 T CB 0.793 69.770 68.868 0.183 0.000 1.109 335 T HN 0.446 nan 8.240 nan 0.000 0.514 336 H N 1.210 120.480 119.070 0.334 0.000 2.457 336 H HA 0.017 4.581 4.556 0.012 0.000 0.294 336 H C 1.682 177.269 175.328 0.431 0.000 1.064 336 H CA 1.245 57.524 56.048 0.386 0.000 1.330 336 H CB -0.455 29.472 29.762 0.276 0.000 1.395 336 H HN 0.661 nan 8.280 nan 0.000 0.541 337 I N 0.291 120.626 120.570 -0.391 0.000 2.264 337 I HA -0.268 3.909 4.170 0.013 0.000 0.248 337 I C 2.509 178.712 176.117 0.143 0.000 1.111 337 I CA 1.572 62.785 61.300 -0.146 0.000 1.382 337 I CB -0.552 37.292 38.000 -0.260 0.000 1.060 337 I HN 0.109 nan 8.210 nan 0.000 0.418 338 F N 1.433 121.358 119.950 -0.042 0.000 2.186 338 F HA -0.203 4.331 4.527 0.012 0.000 0.299 338 F C 2.186 178.110 175.800 0.207 0.000 1.090 338 F CA 1.705 59.734 58.000 0.047 0.000 1.307 338 F CB -0.363 38.517 39.000 -0.199 0.000 1.019 338 F HN 0.121 nan 8.300 nan 0.000 0.489 339 H N -0.105 119.290 119.070 0.542 0.000 2.543 339 H HA 0.167 4.731 4.556 0.013 0.000 0.269 339 H C 0.152 175.623 175.328 0.238 0.000 1.005 339 H CA 0.168 56.441 56.048 0.376 0.000 1.146 339 H CB -0.139 29.825 29.762 0.337 0.000 1.353 339 H HN 0.286 nan 8.280 nan 0.000 0.595 340 R N -1.098 119.596 120.500 0.324 0.000 2.885 340 R HA 0.630 4.977 4.340 0.013 0.000 0.260 340 R C -0.954 175.408 176.300 0.104 0.000 1.107 340 R CA -0.976 55.205 56.100 0.136 0.000 0.978 340 R CB 1.162 31.481 30.300 0.032 0.000 1.227 340 R HN 0.047 nan 8.270 nan 0.000 0.473 341 S N -0.553 115.080 115.700 -0.112 0.000 2.621 341 S HA 0.640 5.118 4.470 0.013 0.000 0.302 341 S C -1.098 173.349 174.600 -0.255 0.000 1.093 341 S CA -0.768 57.391 58.200 -0.068 0.000 1.017 341 S CB 0.919 64.063 63.200 -0.093 0.000 1.077 341 S HN 0.509 nan 8.310 nan 0.000 0.517 342 Y N -0.325 120.076 120.300 0.168 0.000 2.477 342 Y HA 0.431 4.989 4.550 0.013 0.000 0.347 342 Y C -0.468 175.496 175.900 0.106 0.000 0.981 342 Y CA -0.947 57.252 58.100 0.164 0.000 1.033 342 Y CB 1.552 40.154 38.460 0.237 0.000 1.245 342 Y HN 0.717 nan 8.280 nan 0.000 0.455 343 D N 1.796 122.322 120.400 0.211 0.000 2.336 343 D HA 0.006 4.654 4.640 0.013 0.000 0.249 343 D C -0.059 176.325 176.300 0.140 0.000 1.213 343 D CA 0.137 54.214 54.000 0.129 0.000 0.870 343 D CB 0.481 41.328 40.800 0.078 0.000 1.076 343 D HN 0.500 nan 8.370 nan 0.000 0.483 344 N N 2.443 121.211 118.700 0.114 0.000 2.597 344 N HA 0.033 4.780 4.740 0.013 0.000 0.269 344 N C -0.979 174.558 175.510 0.045 0.000 1.204 344 N CA -0.236 52.863 53.050 0.082 0.000 0.947 344 N CB -0.037 38.499 38.487 0.081 0.000 1.258 344 N HN 0.091 nan 8.380 nan 0.000 0.508 345 S N 0.307 116.033 115.700 0.044 0.000 2.584 345 S HA 0.343 4.820 4.470 0.013 0.000 0.273 345 S C 0.183 174.794 174.600 0.019 0.000 1.311 345 S CA -0.570 57.649 58.200 0.031 0.000 1.034 345 S CB 0.941 64.159 63.200 0.030 0.000 0.939 345 S HN 0.155 nan 8.310 nan 0.000 0.513 346 I N 3.240 123.825 120.570 0.026 0.000 2.325 346 I HA 0.336 4.514 4.170 0.013 0.000 0.291 346 I C -0.192 175.951 176.117 0.043 0.000 1.019 346 I CA -0.308 61.009 61.300 0.028 0.000 1.302 346 I CB 0.483 38.536 38.000 0.089 0.000 1.401 346 I HN 0.241 nan 8.210 nan 0.000 0.485 347 V N 7.332 127.257 119.914 0.018 0.000 2.604 347 V HA 0.443 4.570 4.120 0.013 0.000 0.305 347 V C 0.143 176.254 176.094 0.028 0.000 1.043 347 V CA -1.008 61.306 62.300 0.024 0.000 0.888 347 V CB 2.437 34.260 31.823 -0.000 0.000 0.995 347 V HN 0.620 nan 8.190 nan 0.000 0.429 348 K N 4.461 124.898 120.400 0.061 0.000 2.123 348 K HA 0.573 4.901 4.320 0.013 0.000 0.248 348 K C -2.524 174.108 176.600 0.054 0.000 0.969 348 K CA -1.687 54.641 56.287 0.069 0.000 0.882 348 K CB 1.561 34.122 32.500 0.102 0.000 1.080 348 K HN 0.438 nan 8.250 nan 0.000 0.441 349 P HA 0.085 nan 4.420 nan 0.000 0.272 349 P C -0.835 176.386 177.300 -0.131 0.000 1.240 349 P CA -0.126 62.940 63.100 -0.056 0.000 0.791 349 P CB 0.651 32.273 31.700 -0.129 0.000 0.978 350 N N -0.906 117.664 118.700 -0.216 0.000 3.339 350 N HA 0.274 5.021 4.740 0.013 0.000 0.275 350 N C -1.736 173.377 175.510 -0.663 0.000 1.514 350 N CA -0.377 52.407 53.050 -0.442 0.000 0.879 350 N CB 0.615 38.787 38.487 -0.525 0.000 1.557 350 N HN 0.226 nan 8.380 nan 0.000 0.524 351 Y N 0.256 120.248 120.300 -0.512 0.000 2.377 351 Y HA 0.624 5.181 4.550 0.012 0.000 0.339 351 Y C -0.417 175.107 175.900 -0.626 0.000 1.011 351 Y CA -0.406 57.494 58.100 -0.333 0.000 1.093 351 Y CB 1.188 39.494 38.460 -0.256 0.000 1.201 351 Y HN 0.270 nan 8.280 nan 0.000 0.455 352 F N 0.559 120.536 119.950 0.045 0.000 2.620 352 F HA 0.500 5.034 4.527 0.012 0.000 0.320 352 F C -0.900 174.927 175.800 0.045 0.000 1.069 352 F CA -1.474 56.491 58.000 -0.058 0.000 0.953 352 F CB 1.066 40.051 39.000 -0.025 0.000 1.322 352 F HN 0.255 nan 8.300 nan 0.000 0.479 353 Y N 1.071 121.530 120.300 0.265 0.000 2.301 353 Y HA 0.461 5.018 4.550 0.012 0.000 0.328 353 Y C -0.033 175.959 175.900 0.153 0.000 1.242 353 Y CA -1.125 57.075 58.100 0.166 0.000 1.323 353 Y CB 0.663 39.187 38.460 0.107 0.000 1.266 353 Y HN 0.439 nan 8.280 nan 0.000 0.527 354 Q N 0.069 120.036 119.800 0.278 0.000 2.416 354 Q HA 0.414 4.762 4.340 0.013 0.000 0.281 354 Q C -1.726 174.304 176.000 0.051 0.000 1.067 354 Q CA -1.246 54.646 55.803 0.149 0.000 0.809 354 Q CB 2.058 30.880 28.738 0.140 0.000 1.418 354 Q HN 0.429 nan 8.270 nan 0.000 0.411 355 D N 2.019 122.416 120.400 -0.005 0.000 2.458 355 D HA 0.044 4.691 4.640 0.013 0.000 0.243 355 D C -0.481 175.713 176.300 -0.175 0.000 1.146 355 D CA 0.411 54.357 54.000 -0.089 0.000 0.877 355 D CB 0.763 41.512 40.800 -0.084 0.000 1.176 355 D HN 0.286 nan 8.370 nan 0.000 0.461 356 K N 3.386 123.601 120.400 -0.309 0.000 2.379 356 K HA 0.097 4.425 4.320 0.013 0.000 0.284 356 K C -1.496 174.730 176.600 -0.622 0.000 1.044 356 K CA -1.250 54.700 56.287 -0.563 0.000 0.974 356 K CB 0.803 32.729 32.500 -0.957 0.000 0.962 356 K HN 0.118 nan 8.250 nan 0.000 0.474 357 P HA -0.173 nan 4.420 nan 0.000 0.218 357 P C -0.272 176.661 177.300 -0.613 0.000 1.148 357 P CA 1.299 64.017 63.100 -0.638 0.000 0.822 357 P CB 0.025 31.083 31.700 -1.070 0.000 0.784 358 Y N -1.629 118.225 120.300 -0.743 0.000 2.421 358 Y HA 0.433 4.991 4.550 0.013 0.000 0.366 358 Y C 0.850 176.624 175.900 -0.210 0.000 1.360 358 Y CA -1.587 56.267 58.100 -0.409 0.000 1.663 358 Y CB -0.388 37.892 38.460 -0.299 0.000 1.677 358 Y HN -0.159 nan 8.280 nan 0.000 0.584 359 E N 0.000 120.194 120.200 -0.010 0.000 2.725 359 E HA 0.000 4.358 4.350 0.013 0.000 0.291 359 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 359 E CB 0.000 29.572 29.700 -0.213 0.000 0.812 359 E HN 0.000 nan 8.360 nan 0.000 0.440