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 2an0_1_A DATA FIRST_RESID -3 DATA SEQUENCE GSHAAILWNE AKAFIAECYA ELGKAEEVAD RLDSIKSEID RTGSYVHTKE DATA SEQUENCE ELEHGAKMAW RNSNRCIGRL FWNSLNVIDR RDVRTKEDVR DALFHHIETA DATA SEQUENCE TNNGKIRPSI TIFPPEEKGE KQVEIWNHQL IRYAGYEXXG EAIGDPASRS 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 IPPISGAATH 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 3.967 3.960 0.012 0.000 0.244 -3 G C 0.000 174.893 174.900 -0.011 0.000 0.946 -3 G CA 0.000 45.101 45.100 0.002 0.000 0.502 -2 S N -0.325 115.333 115.700 -0.070 0.000 2.470 -2 S HA 0.062 4.540 4.470 0.012 0.000 0.225 -2 S C 1.927 176.469 174.600 -0.097 0.000 1.006 -2 S CA 1.205 59.342 58.200 -0.105 0.000 0.934 -2 S CB -0.383 62.710 63.200 -0.178 0.000 0.778 -2 S HN 0.431 nan 8.310 nan 0.000 0.517 -1 H N 0.824 119.900 119.070 0.010 0.000 2.428 -1 H HA 0.212 4.776 4.556 0.013 0.000 0.296 -1 H C 2.295 177.642 175.328 0.032 0.000 1.062 -1 H CA 1.189 57.241 56.048 0.008 0.000 1.350 -1 H CB -0.484 29.268 29.762 -0.016 0.000 1.403 -1 H HN 0.512 nan 8.280 nan 0.000 0.533 0 A N 0.567 123.473 122.820 0.143 0.000 2.119 0 A HA 0.140 4.468 4.320 0.012 0.000 0.216 0 A C 2.499 180.161 177.584 0.131 0.000 1.152 0 A CA 1.033 53.136 52.037 0.111 0.000 0.708 0 A CB -0.276 18.758 19.000 0.057 0.000 0.805 0 A HN 0.393 nan 8.150 nan 0.000 0.460 1 A N -0.002 122.888 122.820 0.117 0.000 1.903 1 A HA 0.133 4.461 4.320 0.012 0.000 0.213 1 A C 1.886 179.569 177.584 0.164 0.000 1.185 1 A CA 1.091 53.214 52.037 0.143 0.000 0.628 1 A CB -0.310 18.739 19.000 0.083 0.000 0.830 1 A HN 0.335 nan 8.150 nan 0.000 0.446 2 I N -0.154 120.490 120.570 0.124 0.000 2.315 2 I HA -0.178 4.000 4.170 0.012 0.000 0.248 2 I C 2.416 178.624 176.117 0.152 0.000 1.117 2 I CA 1.114 62.483 61.300 0.114 0.000 1.404 2 I CB -1.227 36.834 38.000 0.102 0.000 1.071 2 I HN 0.347 nan 8.210 nan 0.000 0.419 3 L N 0.598 121.936 121.223 0.192 0.000 2.046 3 L HA -0.210 4.137 4.340 0.012 0.000 0.208 3 L C 2.471 179.511 176.870 0.284 0.000 1.077 3 L CA 1.833 56.813 54.840 0.234 0.000 0.747 3 L CB -0.814 41.382 42.059 0.228 0.000 0.896 3 L HN 0.412 nan 8.230 nan 0.000 0.432 4 W N -0.012 121.320 121.300 0.052 0.000 2.388 4 W HA -0.203 4.464 4.660 0.012 0.000 0.294 4 W C 1.940 178.467 176.519 0.014 0.000 1.212 4 W CA 1.036 58.385 57.345 0.006 0.000 1.271 4 W CB -0.066 29.390 29.460 -0.007 0.000 1.126 4 W HN 0.307 nan 8.180 nan 0.000 0.535 5 N N 0.806 119.484 118.700 -0.037 0.000 2.142 5 N HA -0.172 4.576 4.740 0.012 0.000 0.186 5 N C 1.447 176.882 175.510 -0.124 0.000 1.023 5 N CA 1.541 54.487 53.050 -0.173 0.000 0.852 5 N CB -0.707 37.755 38.487 -0.041 0.000 0.998 5 N HN 0.286 nan 8.380 nan 0.000 0.424 6 E N 0.791 120.991 120.200 0.001 0.000 2.274 6 E HA 0.018 4.375 4.350 0.012 0.000 0.194 6 E C 1.709 178.372 176.600 0.105 0.000 0.996 6 E CA 0.336 56.772 56.400 0.061 0.000 0.840 6 E CB -0.005 29.759 29.700 0.107 0.000 0.772 6 E HN 0.312 nan 8.360 nan 0.000 0.491 7 A N 1.663 124.519 122.820 0.059 0.000 1.930 7 A HA -0.124 4.203 4.320 0.012 0.000 0.215 7 A C 2.066 179.598 177.584 -0.087 0.000 1.176 7 A CA 0.981 53.063 52.037 0.076 0.000 0.632 7 A CB -0.145 18.810 19.000 -0.074 0.000 0.819 7 A HN 0.047 nan 8.150 nan 0.000 0.445 8 K N -0.124 120.065 120.400 -0.352 0.000 2.057 8 K HA -0.066 4.262 4.320 0.012 0.000 0.207 8 K C 2.318 178.800 176.600 -0.197 0.000 1.049 8 K CA 1.134 57.171 56.287 -0.417 0.000 0.931 8 K CB -0.312 31.808 32.500 -0.635 0.000 0.714 8 K HN 0.423 nan 8.250 nan 0.000 0.440 9 A N 1.129 123.884 122.820 -0.108 0.000 1.902 9 A HA -0.181 4.146 4.320 0.012 0.000 0.217 9 A C 1.999 179.615 177.584 0.053 0.000 1.181 9 A CA 1.251 53.273 52.037 -0.025 0.000 0.623 9 A CB -0.631 18.374 19.000 0.008 0.000 0.818 9 A HN 0.360 nan 8.150 nan 0.000 0.443 10 F N 0.886 120.835 119.950 -0.002 0.000 2.084 10 F HA -0.111 4.423 4.527 0.011 0.000 0.296 10 F C 1.960 177.808 175.800 0.079 0.000 1.111 10 F CA 1.324 59.363 58.000 0.064 0.000 1.224 10 F CB -0.197 38.886 39.000 0.139 0.000 0.991 10 F HN 0.125 nan 8.300 nan 0.000 0.471 11 I N 1.086 121.519 120.570 -0.228 0.000 2.264 11 I HA -0.295 3.883 4.170 0.012 0.000 0.248 11 I C 2.709 178.633 176.117 -0.322 0.000 1.111 11 I CA 1.493 62.566 61.300 -0.379 0.000 1.382 11 I CB -2.193 35.613 38.000 -0.324 0.000 1.060 11 I HN 0.299 nan 8.210 nan 0.000 0.418 12 A N 0.350 123.040 122.820 -0.216 0.000 1.873 12 A HA -0.236 4.091 4.320 0.012 0.000 0.215 12 A C 2.400 179.934 177.584 -0.083 0.000 1.186 12 A CA 1.774 53.729 52.037 -0.136 0.000 0.616 12 A CB -0.683 18.250 19.000 -0.111 0.000 0.823 12 A HN 0.483 nan 8.150 nan 0.000 0.442 13 E N -0.862 119.280 120.200 -0.097 0.000 2.106 13 E HA -0.190 4.168 4.350 0.012 0.000 0.192 13 E C 2.076 178.643 176.600 -0.055 0.000 0.984 13 E CA 1.205 57.572 56.400 -0.055 0.000 0.806 13 E CB -0.242 29.445 29.700 -0.020 0.000 0.750 13 E HN 0.638 nan 8.360 nan 0.000 0.458 14 C N 0.030 119.220 119.300 -0.184 0.000 2.489 14 C HA -0.109 4.358 4.460 0.012 0.000 0.279 14 C C 2.429 177.429 174.990 0.016 0.000 1.266 14 C CA 0.608 59.546 59.018 -0.133 0.000 1.707 14 C CB -1.225 26.164 27.740 -0.585 0.000 2.059 14 C HN 0.538 nan 8.230 nan 0.000 0.481 15 Y N 1.641 121.825 120.300 -0.193 0.000 2.333 15 Y HA 0.045 4.603 4.550 0.013 0.000 0.290 15 Y C 2.664 178.509 175.900 -0.091 0.000 1.144 15 Y CA 1.156 59.183 58.100 -0.121 0.000 1.228 15 Y CB -1.038 37.364 38.460 -0.096 0.000 0.985 15 Y HN 0.438 nan 8.280 nan 0.000 0.542 16 A N -0.115 122.743 122.820 0.063 0.000 1.929 16 A HA -0.149 4.178 4.320 0.012 0.000 0.216 16 A C 2.068 179.652 177.584 0.000 0.000 1.176 16 A CA 1.532 53.583 52.037 0.023 0.000 0.628 16 A CB -0.413 18.593 19.000 0.011 0.000 0.816 16 A HN 0.476 nan 8.150 nan 0.000 0.444 17 E N -0.391 119.807 120.200 -0.003 0.000 2.216 17 E HA 0.029 4.386 4.350 0.012 0.000 0.192 17 E C 1.391 177.934 176.600 -0.095 0.000 0.988 17 E CA 0.524 56.925 56.400 0.001 0.000 0.834 17 E CB -0.098 29.666 29.700 0.107 0.000 0.772 17 E HN 0.594 nan 8.360 nan 0.000 0.479 18 L N -0.479 120.640 121.223 -0.173 0.000 2.591 18 L HA 0.182 4.529 4.340 0.012 0.000 0.228 18 L C 1.304 178.081 176.870 -0.155 0.000 1.133 18 L CA 0.299 54.996 54.840 -0.239 0.000 0.880 18 L CB 0.147 41.989 42.059 -0.362 0.000 1.033 18 L HN 0.243 nan 8.230 nan 0.000 0.450 19 G N 0.845 109.590 108.800 -0.092 0.000 2.143 19 G HA2 -0.304 3.663 3.960 0.012 0.000 0.248 19 G HA3 -0.304 3.663 3.960 0.012 0.000 0.248 19 G C 0.450 175.323 174.900 -0.044 0.000 0.991 19 G CA 0.084 45.151 45.100 -0.055 0.000 0.689 19 G HN 0.434 nan 8.290 nan 0.000 0.522 20 K N 0.109 120.479 120.400 -0.050 0.000 3.147 20 K HA 0.592 4.920 4.320 0.012 0.000 0.214 20 K C 1.827 178.513 176.600 0.144 0.000 1.221 20 K CA 0.188 56.479 56.287 0.006 0.000 1.117 20 K CB 0.647 33.071 32.500 -0.125 0.000 1.278 20 K HN 0.333 nan 8.250 nan 0.000 0.479 21 A N 1.254 124.124 122.820 0.084 0.000 1.972 21 A HA -0.197 4.130 4.320 0.012 0.000 0.219 21 A C 1.664 179.287 177.584 0.065 0.000 1.169 21 A CA 1.442 53.525 52.037 0.077 0.000 0.635 21 A CB -0.089 18.931 19.000 0.034 0.000 0.810 21 A HN 0.414 nan 8.150 nan 0.000 0.446 22 E N 0.606 120.843 120.200 0.062 0.000 2.216 22 E HA -0.078 4.279 4.350 0.012 0.000 0.192 22 E C 1.376 178.012 176.600 0.060 0.000 0.988 22 E CA 1.127 57.555 56.400 0.047 0.000 0.834 22 E CB -0.370 29.352 29.700 0.035 0.000 0.772 22 E HN 0.752 nan 8.360 nan 0.000 0.479 23 E N 0.781 121.050 120.200 0.115 0.000 2.511 23 E HA -0.026 4.332 4.350 0.012 0.000 0.196 23 E C 1.455 178.085 176.600 0.050 0.000 1.066 23 E CA 0.205 56.689 56.400 0.139 0.000 0.871 23 E CB 0.148 30.001 29.700 0.255 0.000 0.863 23 E HN 0.099 nan 8.360 nan 0.000 0.520 24 V N 1.444 121.343 119.914 -0.025 0.000 2.295 24 V HA -0.304 3.824 4.120 0.012 0.000 0.246 24 V C 2.424 178.444 176.094 -0.123 0.000 1.049 24 V CA 1.986 64.169 62.300 -0.196 0.000 1.024 24 V CB -0.755 30.977 31.823 -0.152 0.000 0.648 24 V HN 0.344 nan 8.190 nan 0.000 0.447 25 A N 0.085 122.876 122.820 -0.049 0.000 1.865 25 A HA -0.285 4.042 4.320 0.012 0.000 0.217 25 A C 2.044 179.627 177.584 -0.002 0.000 1.191 25 A CA 2.207 54.233 52.037 -0.017 0.000 0.623 25 A CB -0.749 18.250 19.000 -0.000 0.000 0.826 25 A HN 0.541 nan 8.150 nan 0.000 0.444 26 D N -1.193 119.211 120.400 0.006 0.000 2.178 26 D HA -0.114 4.533 4.640 0.012 0.000 0.202 26 D C 2.114 178.426 176.300 0.019 0.000 0.974 26 D CA 1.342 55.354 54.000 0.020 0.000 0.841 26 D CB -0.187 40.633 40.800 0.033 0.000 0.953 26 D HN 0.367 nan 8.370 nan 0.000 0.478 27 R N 0.744 121.240 120.500 -0.007 0.000 2.090 27 R HA 0.056 4.404 4.340 0.012 0.000 0.228 27 R C 2.251 178.544 176.300 -0.012 0.000 1.110 27 R CA 0.675 56.766 56.100 -0.015 0.000 0.973 27 R CB -0.658 29.575 30.300 -0.111 0.000 0.869 27 R HN 0.139 nan 8.270 nan 0.000 0.440 28 L N 0.328 121.541 121.223 -0.017 0.000 2.275 28 L HA -0.119 4.228 4.340 0.012 0.000 0.215 28 L C 1.529 178.499 176.870 0.167 0.000 1.119 28 L CA 1.144 56.039 54.840 0.092 0.000 0.790 28 L CB -0.361 41.744 42.059 0.077 0.000 0.919 28 L HN 0.284 nan 8.230 nan 0.000 0.443 29 D N -0.607 119.839 120.400 0.076 0.000 2.123 29 D HA -0.103 4.545 4.640 0.012 0.000 0.200 29 D C 2.267 178.565 176.300 -0.003 0.000 0.976 29 D CA 1.210 55.228 54.000 0.030 0.000 0.831 29 D CB 0.271 41.082 40.800 0.019 0.000 0.974 29 D HN 0.203 nan 8.370 nan 0.000 0.469 30 S N 0.757 116.468 115.700 0.017 0.000 2.382 30 S HA -0.068 4.410 4.470 0.012 0.000 0.228 30 S C 2.203 176.809 174.600 0.009 0.000 1.027 30 S CA 0.470 58.681 58.200 0.019 0.000 0.991 30 S CB -0.015 63.212 63.200 0.046 0.000 0.823 30 S HN 0.270 nan 8.310 nan 0.000 0.469 31 I N 1.158 121.733 120.570 0.009 0.000 2.353 31 I HA -0.138 4.040 4.170 0.012 0.000 0.248 31 I C 2.473 178.535 176.117 -0.092 0.000 1.119 31 I CA 0.999 62.279 61.300 -0.034 0.000 1.417 31 I CB -0.190 37.741 38.000 -0.114 0.000 1.078 31 I HN 0.166 nan 8.210 nan 0.000 0.421 32 K N 1.226 121.511 120.400 -0.192 0.000 2.057 32 K HA -0.098 4.229 4.320 0.012 0.000 0.207 32 K C 2.073 178.496 176.600 -0.295 0.000 1.049 32 K CA 1.754 57.732 56.287 -0.514 0.000 0.931 32 K CB -0.293 31.809 32.500 -0.663 0.000 0.714 32 K HN 0.070 nan 8.250 nan 0.000 0.440 33 S N 0.357 115.960 115.700 -0.163 0.000 2.428 33 S HA -0.052 4.425 4.470 0.012 0.000 0.230 33 S C 1.691 176.254 174.600 -0.062 0.000 1.014 33 S CA 0.925 59.063 58.200 -0.103 0.000 0.957 33 S CB -0.147 63.016 63.200 -0.061 0.000 0.784 33 S HN 0.413 nan 8.310 nan 0.000 0.499 34 E N 0.695 120.874 120.200 -0.035 0.000 2.158 34 E HA 0.028 4.385 4.350 0.012 0.000 0.191 34 E C 1.699 178.309 176.600 0.017 0.000 0.982 34 E CA 0.578 56.988 56.400 0.016 0.000 0.823 34 E CB -0.004 29.742 29.700 0.078 0.000 0.766 34 E HN 0.474 nan 8.360 nan 0.000 0.468 35 I N 1.223 121.784 120.570 -0.014 0.000 2.439 35 I HA -0.200 3.977 4.170 0.012 0.000 0.251 35 I C 1.509 177.603 176.117 -0.039 0.000 1.139 35 I CA 0.674 61.971 61.300 -0.004 0.000 1.438 35 I CB -0.072 37.916 38.000 -0.021 0.000 1.085 35 I HN 0.027 nan 8.210 nan 0.000 0.427 36 D N 0.500 120.853 120.400 -0.079 0.000 2.137 36 D HA -0.103 4.545 4.640 0.012 0.000 0.202 36 D C 2.207 178.482 176.300 -0.043 0.000 0.970 36 D CA 0.743 54.698 54.000 -0.075 0.000 0.837 36 D CB -0.197 40.539 40.800 -0.105 0.000 0.981 36 D HN 0.197 nan 8.370 nan 0.000 0.475 37 R N 0.448 120.928 120.500 -0.034 0.000 2.057 37 R HA -0.095 4.252 4.340 0.012 0.000 0.229 37 R C 2.103 178.397 176.300 -0.009 0.000 1.136 37 R CA 1.967 58.056 56.100 -0.019 0.000 0.952 37 R CB -0.091 30.201 30.300 -0.012 0.000 0.848 37 R HN 0.321 nan 8.270 nan 0.000 0.430 38 T N -4.989 109.565 114.554 -0.001 0.000 3.045 38 T HA 0.255 4.613 4.350 0.012 0.000 0.239 38 T C 1.314 176.014 174.700 0.001 0.000 1.008 38 T CA 0.762 62.863 62.100 0.002 0.000 1.143 38 T CB 0.792 69.665 68.868 0.010 0.000 0.894 38 T HN 0.369 nan 8.240 nan 0.000 0.451 39 G N 0.004 108.810 108.800 0.009 0.000 2.227 39 G HA2 0.127 4.095 3.960 0.012 0.000 0.168 39 G HA3 0.127 4.095 3.960 0.012 0.000 0.168 39 G C 0.031 174.948 174.900 0.029 0.000 1.006 39 G CA 0.290 45.397 45.100 0.012 0.000 0.684 39 G HN 1.018 nan 8.290 nan 0.000 0.489 40 S N -1.287 114.442 115.700 0.048 0.000 2.661 40 S HA 0.777 5.255 4.470 0.012 0.000 0.268 40 S C -1.554 173.135 174.600 0.149 0.000 1.162 40 S CA 0.084 58.330 58.200 0.076 0.000 0.817 40 S CB 1.127 64.314 63.200 -0.021 0.000 1.141 40 S HN 1.735 nan 8.310 nan 0.000 0.477 41 Y N -0.544 119.732 120.300 -0.039 0.000 2.581 41 Y HA 0.852 5.409 4.550 0.013 0.000 0.345 41 Y C -1.475 174.376 175.900 -0.082 0.000 1.036 41 Y CA -1.158 56.919 58.100 -0.037 0.000 1.042 41 Y CB 0.837 39.294 38.460 -0.004 0.000 1.289 41 Y HN 0.367 nan 8.280 nan 0.000 0.471 42 V N 4.232 124.144 119.914 -0.004 0.000 2.398 42 V HA 0.269 4.396 4.120 0.012 0.000 0.286 42 V C -0.052 176.081 176.094 0.065 0.000 1.026 42 V CA -0.669 61.596 62.300 -0.059 0.000 0.868 42 V CB 0.564 32.415 31.823 0.046 0.000 0.982 42 V HN 0.817 nan 8.190 nan 0.000 0.443 43 H N 2.417 121.542 119.070 0.092 0.000 2.679 43 H HA 0.271 4.834 4.556 0.012 0.000 0.369 43 H C 0.635 176.088 175.328 0.208 0.000 1.178 43 H CA 0.177 56.356 56.048 0.218 0.000 1.419 43 H CB 1.376 31.263 29.762 0.208 0.000 1.458 43 H HN 0.795 nan 8.280 nan 0.000 0.605 44 T N -1.133 113.661 114.554 0.400 0.000 2.874 44 T HA 0.189 4.546 4.350 0.012 0.000 0.281 44 T C 1.337 176.158 174.700 0.201 0.000 0.994 44 T CA -0.990 61.265 62.100 0.257 0.000 1.015 44 T CB 1.340 70.352 68.868 0.240 0.000 1.028 44 T HN 0.453 nan 8.240 nan 0.000 0.523 45 K N 0.154 120.635 120.400 0.135 0.000 2.152 45 K HA -0.170 4.158 4.320 0.012 0.000 0.206 45 K C 2.196 178.848 176.600 0.086 0.000 1.048 45 K CA 1.684 58.027 56.287 0.094 0.000 0.933 45 K CB -0.070 32.469 32.500 0.065 0.000 0.721 45 K HN 0.819 nan 8.250 nan 0.000 0.447 46 E N 1.098 121.351 120.200 0.089 0.000 2.112 46 E HA -0.167 4.190 4.350 0.012 0.000 0.190 46 E C 1.546 178.218 176.600 0.120 0.000 0.979 46 E CA 0.860 57.299 56.400 0.065 0.000 0.814 46 E CB 0.245 29.944 29.700 -0.001 0.000 0.762 46 E HN 0.285 nan 8.360 nan 0.000 0.460 47 E N 0.785 121.097 120.200 0.185 0.000 2.031 47 E HA -0.184 4.174 4.350 0.012 0.000 0.193 47 E C 2.356 179.061 176.600 0.175 0.000 0.994 47 E CA 1.510 58.082 56.400 0.288 0.000 0.800 47 E CB -0.202 29.775 29.700 0.461 0.000 0.752 47 E HN 0.398 nan 8.360 nan 0.000 0.447 48 L N -0.462 120.765 121.223 0.007 0.000 2.313 48 L HA 0.055 4.403 4.340 0.012 0.000 0.214 48 L C 2.272 179.113 176.870 -0.048 0.000 1.119 48 L CA 1.229 55.978 54.840 -0.151 0.000 0.809 48 L CB -0.221 41.719 42.059 -0.198 0.000 0.933 48 L HN 0.045 nan 8.230 nan 0.000 0.449 49 E N 0.233 120.460 120.200 0.044 0.000 2.051 49 E HA -0.327 4.031 4.350 0.012 0.000 0.192 49 E C 2.113 178.798 176.600 0.142 0.000 0.991 49 E CA 1.631 58.075 56.400 0.074 0.000 0.799 49 E CB -0.176 29.576 29.700 0.087 0.000 0.748 49 E HN 0.659 nan 8.360 nan 0.000 0.449 50 H N -0.716 118.415 119.070 0.102 0.000 2.428 50 H HA 0.076 4.639 4.556 0.011 0.000 0.296 50 H C 1.778 177.229 175.328 0.205 0.000 1.062 50 H CA 1.555 57.702 56.048 0.164 0.000 1.350 50 H CB -0.332 29.517 29.762 0.144 0.000 1.403 50 H HN 0.275 nan 8.280 nan 0.000 0.533 51 G N -0.207 108.709 108.800 0.192 0.000 2.418 51 G HA2 -0.262 3.705 3.960 0.012 0.000 0.217 51 G HA3 -0.262 3.705 3.960 0.012 0.000 0.217 51 G C 1.865 176.722 174.900 -0.072 0.000 1.158 51 G CA 0.804 45.952 45.100 0.080 0.000 0.771 51 G HN 0.543 nan 8.290 nan 0.000 0.545 52 A N 0.474 123.254 122.820 -0.066 0.000 2.015 52 A HA 0.084 4.412 4.320 0.012 0.000 0.219 52 A C 2.295 179.941 177.584 0.103 0.000 1.163 52 A CA 1.778 53.794 52.037 -0.036 0.000 0.646 52 A CB -0.223 18.775 19.000 -0.003 0.000 0.806 52 A HN 0.393 nan 8.150 nan 0.000 0.448 53 K N -0.894 119.577 120.400 0.119 0.000 2.076 53 K HA 0.065 4.393 4.320 0.012 0.000 0.204 53 K C 2.010 178.722 176.600 0.187 0.000 1.051 53 K CA 1.369 57.818 56.287 0.271 0.000 0.949 53 K CB -0.234 32.420 32.500 0.256 0.000 0.726 53 K HN 0.451 nan 8.250 nan 0.000 0.443 54 M N 0.458 120.031 119.600 -0.045 0.000 2.175 54 M HA -0.119 4.369 4.480 0.012 0.000 0.264 54 M C 2.367 178.607 176.300 -0.101 0.000 1.063 54 M CA 1.357 56.565 55.300 -0.154 0.000 1.119 54 M CB -0.281 32.268 32.600 -0.085 0.000 1.377 54 M HN 0.198 nan 8.290 nan 0.000 0.415 55 A N -0.280 122.491 122.820 -0.083 0.000 1.933 55 A HA -0.202 4.126 4.320 0.012 0.000 0.218 55 A C 1.883 179.505 177.584 0.064 0.000 1.175 55 A CA 1.203 53.129 52.037 -0.186 0.000 0.628 55 A CB -0.981 17.670 19.000 -0.581 0.000 0.814 55 A HN 0.740 nan 8.150 nan 0.000 0.444 56 W N 0.908 122.216 121.300 0.015 0.000 2.379 56 W HA -0.081 4.586 4.660 0.011 0.000 0.307 56 W C 2.293 178.755 176.519 -0.096 0.000 1.200 56 W CA 1.371 58.718 57.345 0.004 0.000 1.297 56 W CB -0.684 28.781 29.460 0.009 0.000 1.140 56 W HN 0.365 nan 8.180 nan 0.000 0.507 57 R N 0.378 120.839 120.500 -0.066 0.000 2.159 57 R HA -0.168 4.179 4.340 0.012 0.000 0.237 57 R C 1.266 177.502 176.300 -0.107 0.000 1.131 57 R CA 1.651 57.572 56.100 -0.298 0.000 0.982 57 R CB -0.438 29.446 30.300 -0.693 0.000 0.868 57 R HN 0.071 nan 8.270 nan 0.000 0.453 58 N N -0.125 118.528 118.700 -0.078 0.000 2.280 58 N HA 0.020 4.767 4.740 0.012 0.000 0.192 58 N C -0.608 174.867 175.510 -0.058 0.000 1.109 58 N CA 0.259 53.273 53.050 -0.060 0.000 0.855 58 N CB 0.899 39.331 38.487 -0.092 0.000 0.974 58 N HN -0.038 nan 8.380 nan 0.000 0.482 59 S N 1.923 117.609 115.700 -0.023 0.000 2.700 59 S HA 0.132 4.609 4.470 0.012 0.000 0.321 59 S C 1.101 175.661 174.600 -0.067 0.000 1.161 59 S CA -0.520 57.645 58.200 -0.058 0.000 1.078 59 S CB 0.263 63.466 63.200 0.004 0.000 1.302 59 S HN 0.186 nan 8.310 nan 0.000 0.540 60 N N 3.464 122.105 118.700 -0.097 0.000 2.132 60 N HA -0.160 4.587 4.740 0.012 0.000 0.191 60 N C 1.411 176.847 175.510 -0.123 0.000 1.015 60 N CA 1.343 54.349 53.050 -0.074 0.000 0.864 60 N CB -0.079 38.357 38.487 -0.085 0.000 1.006 60 N HN 0.552 nan 8.380 nan 0.000 0.430 61 R N -1.044 119.344 120.500 -0.187 0.000 2.313 61 R HA 0.172 4.520 4.340 0.012 0.000 0.199 61 R C 0.041 176.308 176.300 -0.055 0.000 0.958 61 R CA -0.076 55.943 56.100 -0.135 0.000 1.047 61 R CB -0.072 29.988 30.300 -0.400 0.000 0.955 61 R HN 0.092 nan 8.270 nan 0.000 0.481 62 C N 0.847 120.089 119.300 -0.098 0.000 2.285 62 C HA 0.296 4.764 4.460 0.012 0.000 0.335 62 C C 1.779 176.638 174.990 -0.219 0.000 1.267 62 C CA -0.815 58.161 59.018 -0.070 0.000 1.762 62 C CB -0.353 27.415 27.740 0.047 0.000 2.365 62 C HN 0.539 nan 8.230 nan 0.000 0.527 63 I N 4.085 124.511 120.570 -0.240 0.000 3.226 63 I HA 0.181 4.358 4.170 0.012 0.000 0.277 63 I C 1.831 177.904 176.117 -0.074 0.000 1.243 63 I CA 1.020 62.073 61.300 -0.413 0.000 1.459 63 I CB 0.092 37.908 38.000 -0.306 0.000 1.093 63 I HN 0.890 nan 8.210 nan 0.000 0.453 64 G N 0.181 109.004 108.800 0.039 0.000 3.448 64 G HA2 0.045 4.012 3.960 0.012 0.000 0.261 64 G HA3 0.045 4.012 3.960 0.012 0.000 0.261 64 G C 1.211 176.124 174.900 0.022 0.000 1.173 64 G CA -0.374 44.825 45.100 0.166 0.000 0.835 64 G HN 0.254 nan 8.290 nan 0.000 0.534 65 R N -0.437 119.898 120.500 -0.275 0.000 2.341 65 R HA -0.029 4.318 4.340 0.012 0.000 0.213 65 R C 2.133 177.836 176.300 -0.994 0.000 1.082 65 R CA 0.225 55.774 56.100 -0.918 0.000 1.017 65 R CB -0.134 29.390 30.300 -1.292 0.000 0.860 65 R HN 0.394 nan 8.270 nan 0.000 0.473 66 L N 0.071 120.900 121.223 -0.657 0.000 2.187 66 L HA -0.118 4.229 4.340 0.012 0.000 0.213 66 L C 0.867 177.371 176.870 -0.609 0.000 1.100 66 L CA 1.715 56.255 54.840 -0.499 0.000 0.765 66 L CB -0.114 41.515 42.059 -0.716 0.000 0.904 66 L HN -0.002 nan 8.230 nan 0.000 0.437 67 F N -0.676 119.104 119.950 -0.282 0.000 2.660 67 F HA 0.070 4.605 4.527 0.014 0.000 0.297 67 F C 1.628 177.013 175.800 -0.691 0.000 1.132 67 F CA -0.529 57.280 58.000 -0.318 0.000 1.372 67 F CB -1.119 37.861 39.000 -0.033 0.000 1.003 67 F HN 0.301 nan 8.300 nan 0.000 0.524 68 W N 0.442 121.192 121.300 -0.915 0.000 2.338 68 W HA -0.265 4.404 4.660 0.014 0.000 0.304 68 W C 1.186 177.569 176.519 -0.228 0.000 1.212 68 W CA 1.516 58.295 57.345 -0.944 0.000 1.264 68 W CB -1.088 27.947 29.460 -0.709 0.000 1.142 68 W HN 0.156 nan 8.180 nan 0.000 0.512 69 N N 1.166 119.202 118.700 -1.106 0.000 2.521 69 N HA -0.105 4.642 4.740 0.012 0.000 0.188 69 N C 1.407 176.753 175.510 -0.273 0.000 1.146 69 N CA 1.479 54.019 53.050 -0.850 0.000 0.893 69 N CB -0.299 37.432 38.487 -1.261 0.000 0.975 69 N HN 0.207 nan 8.380 nan 0.000 0.451 70 S N -0.956 114.682 115.700 -0.102 0.000 2.577 70 S HA 0.156 4.633 4.470 0.012 0.000 0.219 70 S C 0.392 175.086 174.600 0.155 0.000 0.962 70 S CA -0.614 57.616 58.200 0.050 0.000 0.921 70 S CB -0.142 63.124 63.200 0.110 0.000 0.789 70 S HN 0.166 nan 8.310 nan 0.000 0.497 71 L N 3.539 124.911 121.223 0.247 0.000 2.540 71 L HA 0.269 4.616 4.340 0.012 0.000 0.276 71 L C 0.060 177.007 176.870 0.129 0.000 1.212 71 L CA 0.282 55.285 54.840 0.272 0.000 0.893 71 L CB -0.060 42.216 42.059 0.362 0.000 1.138 71 L HN 0.223 nan 8.230 nan 0.000 0.491 72 N N 4.100 122.845 118.700 0.075 0.000 2.469 72 N HA 0.211 4.958 4.740 0.012 0.000 0.239 72 N C -1.295 174.223 175.510 0.013 0.000 1.053 72 N CA -0.410 52.657 53.050 0.029 0.000 0.937 72 N CB 0.458 38.941 38.487 -0.006 0.000 1.163 72 N HN 0.377 nan 8.380 nan 0.000 0.509 73 V N 5.222 125.152 119.914 0.026 0.000 2.408 73 V HA 0.294 4.421 4.120 0.012 0.000 0.267 73 V C 0.607 176.697 176.094 -0.007 0.000 1.047 73 V CA -0.463 61.844 62.300 0.012 0.000 0.937 73 V CB 0.288 32.123 31.823 0.021 0.000 0.999 73 V HN 0.505 nan 8.190 nan 0.000 0.472 74 I N 4.047 124.602 120.570 -0.024 0.000 2.330 74 I HA 0.300 4.477 4.170 0.012 0.000 0.289 74 I C -0.151 175.923 176.117 -0.071 0.000 1.001 74 I CA -0.332 60.950 61.300 -0.030 0.000 1.193 74 I CB 1.407 39.400 38.000 -0.012 0.000 1.345 74 I HN 0.504 nan 8.210 nan 0.000 0.461 75 D N 6.878 127.244 120.400 -0.056 0.000 2.365 75 D HA 0.180 4.828 4.640 0.012 0.000 0.237 75 D C 0.216 176.469 176.300 -0.078 0.000 1.190 75 D CA -0.109 53.855 54.000 -0.060 0.000 0.867 75 D CB 0.711 41.502 40.800 -0.015 0.000 1.050 75 D HN 0.279 nan 8.370 nan 0.000 0.491 76 R N 3.716 124.136 120.500 -0.133 0.000 2.748 76 R HA 0.185 4.533 4.340 0.012 0.000 0.395 76 R C 0.794 177.090 176.300 -0.008 0.000 1.128 76 R CA -0.192 55.833 56.100 -0.125 0.000 1.042 76 R CB 0.252 30.370 30.300 -0.303 0.000 1.392 76 R HN 0.396 nan 8.270 nan 0.000 0.582 77 R N 0.896 121.421 120.500 0.041 0.000 2.323 77 R HA -0.051 4.297 4.340 0.012 0.000 0.198 77 R C 0.563 176.919 176.300 0.092 0.000 0.988 77 R CA 0.958 57.125 56.100 0.111 0.000 1.041 77 R CB 0.181 30.559 30.300 0.130 0.000 0.926 77 R HN 0.214 nan 8.270 nan 0.000 0.476 78 D N 0.030 120.470 120.400 0.066 0.000 2.340 78 D HA -0.041 4.607 4.640 0.012 0.000 0.217 78 D C 0.614 176.949 176.300 0.058 0.000 1.081 78 D CA -0.154 53.878 54.000 0.053 0.000 0.842 78 D CB -0.091 40.727 40.800 0.031 0.000 0.934 78 D HN 0.004 nan 8.370 nan 0.000 0.511 79 V N -1.285 118.684 119.914 0.093 0.000 2.614 79 V HA 0.413 4.540 4.120 0.012 0.000 0.291 79 V C 0.829 176.964 176.094 0.069 0.000 1.049 79 V CA -0.537 61.819 62.300 0.093 0.000 1.038 79 V CB 1.779 33.703 31.823 0.168 0.000 0.980 79 V HN -0.100 nan 8.190 nan 0.000 0.481 80 R N 2.280 122.806 120.500 0.044 0.000 2.350 80 R HA 0.212 4.559 4.340 0.012 0.000 0.199 80 R C 1.011 177.330 176.300 0.031 0.000 0.876 80 R CA 0.956 57.077 56.100 0.035 0.000 1.062 80 R CB 0.068 30.385 30.300 0.028 0.000 1.263 80 R HN 0.903 nan 8.270 nan 0.000 0.641 81 T N -0.774 113.797 114.554 0.029 0.000 2.923 81 T HA 0.268 4.625 4.350 0.012 0.000 0.281 81 T C 1.096 175.832 174.700 0.061 0.000 0.995 81 T CA -0.705 61.418 62.100 0.039 0.000 0.985 81 T CB 2.225 71.110 68.868 0.028 0.000 1.114 81 T HN 0.122 nan 8.240 nan 0.000 0.548 82 K N 0.109 120.581 120.400 0.119 0.000 2.217 82 K HA -0.019 4.308 4.320 0.012 0.000 0.202 82 K C 1.565 178.281 176.600 0.192 0.000 1.051 82 K CA 1.108 57.562 56.287 0.279 0.000 0.952 82 K CB -0.148 32.524 32.500 0.287 0.000 0.736 82 K HN 0.541 nan 8.250 nan 0.000 0.453 83 E N 1.510 121.740 120.200 0.050 0.000 2.107 83 E HA -0.123 4.235 4.350 0.012 0.000 0.191 83 E C 1.556 178.083 176.600 -0.122 0.000 0.982 83 E CA 1.266 57.613 56.400 -0.088 0.000 0.809 83 E CB -0.108 29.555 29.700 -0.063 0.000 0.756 83 E HN 0.325 nan 8.360 nan 0.000 0.459 84 D N -0.182 120.185 120.400 -0.055 0.000 2.104 84 D HA -0.134 4.513 4.640 0.012 0.000 0.194 84 D C 1.961 178.229 176.300 -0.053 0.000 0.994 84 D CA 1.014 54.989 54.000 -0.041 0.000 0.830 84 D CB -0.218 40.584 40.800 0.004 0.000 0.959 84 D HN 0.050 nan 8.370 nan 0.000 0.452 85 V N 1.083 120.922 119.914 -0.125 0.000 2.307 85 V HA -0.209 3.918 4.120 0.012 0.000 0.245 85 V C 2.597 178.468 176.094 -0.371 0.000 1.045 85 V CA 1.593 63.704 62.300 -0.316 0.000 1.024 85 V CB -0.504 30.823 31.823 -0.825 0.000 0.651 85 V HN 0.146 nan 8.190 nan 0.000 0.449 86 R N 0.315 120.584 120.500 -0.386 0.000 2.083 86 R HA -0.225 4.123 4.340 0.012 0.000 0.237 86 R C 2.022 177.921 176.300 -0.668 0.000 1.137 86 R CA 2.339 58.107 56.100 -0.553 0.000 0.951 86 R CB -0.497 29.282 30.300 -0.868 0.000 0.851 86 R HN 0.514 nan 8.270 nan 0.000 0.434 87 D N 0.105 120.243 120.400 -0.436 0.000 2.178 87 D HA -0.110 4.537 4.640 0.012 0.000 0.201 87 D C 1.671 177.973 176.300 0.003 0.000 0.980 87 D CA 1.342 55.209 54.000 -0.221 0.000 0.842 87 D CB -0.141 40.585 40.800 -0.123 0.000 0.948 87 D HN 0.425 nan 8.370 nan 0.000 0.472 88 A N 0.578 123.413 122.820 0.024 0.000 1.929 88 A HA -0.049 4.278 4.320 0.012 0.000 0.216 88 A C 2.355 180.081 177.584 0.238 0.000 1.176 88 A CA 0.628 52.751 52.037 0.144 0.000 0.628 88 A CB -0.575 18.542 19.000 0.194 0.000 0.816 88 A HN 0.172 nan 8.150 nan 0.000 0.444 89 L N -1.691 119.646 121.223 0.190 0.000 2.109 89 L HA -0.100 4.248 4.340 0.012 0.000 0.207 89 L C 2.416 179.497 176.870 0.352 0.000 1.086 89 L CA 0.843 55.819 54.840 0.226 0.000 0.760 89 L CB -0.564 41.564 42.059 0.115 0.000 0.910 89 L HN 0.279 nan 8.230 nan 0.000 0.437 90 F N -0.308 119.699 119.950 0.095 0.000 2.134 90 F HA -0.224 4.307 4.527 0.006 0.000 0.299 90 F C 2.726 178.586 175.800 0.099 0.000 1.097 90 F CA 1.323 59.369 58.000 0.077 0.000 1.264 90 F CB -1.208 37.823 39.000 0.051 0.000 1.001 90 F HN 0.239 nan 8.300 nan 0.000 0.479 91 H N -1.092 118.125 119.070 0.244 0.000 2.387 91 H HA -0.186 4.371 4.556 0.001 0.000 0.299 91 H C 2.432 177.818 175.328 0.097 0.000 1.090 91 H CA 1.762 57.887 56.048 0.129 0.000 1.332 91 H CB -0.327 29.480 29.762 0.075 0.000 1.386 91 H HN 0.208 nan 8.280 nan 0.000 0.516 92 H N 1.140 120.217 119.070 0.012 0.000 2.321 92 H HA -0.099 4.467 4.556 0.016 0.000 0.300 92 H C 2.533 177.809 175.328 -0.086 0.000 1.087 92 H CA 1.708 57.719 56.048 -0.061 0.000 1.319 92 H CB -0.203 29.569 29.762 0.017 0.000 1.379 92 H HN 0.395 nan 8.280 nan 0.000 0.501 93 I N 0.628 121.309 120.570 0.185 0.000 2.208 93 I HA -0.251 3.926 4.170 0.012 0.000 0.245 93 I C 2.763 178.872 176.117 -0.013 0.000 1.097 93 I CA 1.572 62.930 61.300 0.097 0.000 1.363 93 I CB -0.334 37.702 38.000 0.061 0.000 1.051 93 I HN 0.358 nan 8.210 nan 0.000 0.413 94 E N 0.330 120.495 120.200 -0.058 0.000 2.028 94 E HA -0.255 4.102 4.350 0.012 0.000 0.191 94 E C 2.213 178.723 176.600 -0.150 0.000 0.988 94 E CA 1.905 58.250 56.400 -0.092 0.000 0.799 94 E CB -0.036 29.623 29.700 -0.069 0.000 0.755 94 E HN 0.287 nan 8.360 nan 0.000 0.447 95 T N -0.657 113.717 114.554 -0.301 0.000 2.867 95 T HA -0.042 4.315 4.350 0.012 0.000 0.268 95 T C 1.621 176.201 174.700 -0.201 0.000 1.057 95 T CA 1.299 63.222 62.100 -0.295 0.000 1.136 95 T CB -0.186 68.390 68.868 -0.487 0.000 0.874 95 T HN 0.304 nan 8.240 nan 0.000 0.466 96 A N 0.270 122.964 122.820 -0.211 0.000 1.897 96 A HA 0.016 4.344 4.320 0.012 0.000 0.215 96 A C 2.557 180.124 177.584 -0.028 0.000 1.181 96 A CA 2.036 53.997 52.037 -0.127 0.000 0.620 96 A CB -1.095 17.841 19.000 -0.108 0.000 0.821 96 A HN 0.525 nan 8.150 nan 0.000 0.443 97 T N -0.110 114.433 114.554 -0.019 0.000 2.708 97 T HA -0.130 4.227 4.350 0.012 0.000 0.266 97 T C 1.080 175.778 174.700 -0.004 0.000 1.037 97 T CA 1.420 63.526 62.100 0.011 0.000 1.146 97 T CB -0.445 68.425 68.868 0.003 0.000 0.865 97 T HN 0.663 nan 8.240 nan 0.000 0.435 98 N N 1.519 120.200 118.700 -0.030 0.000 2.714 98 N HA -0.247 4.501 4.740 0.012 0.000 0.252 98 N C -0.440 175.057 175.510 -0.023 0.000 1.014 98 N CA 0.914 53.946 53.050 -0.030 0.000 0.735 98 N CB -2.195 36.276 38.487 -0.026 0.000 0.924 98 N HN 0.624 nan 8.380 nan 0.000 0.540 99 N N -1.925 116.761 118.700 -0.023 0.000 2.725 99 N HA -0.230 4.517 4.740 0.012 0.000 0.249 99 N C 1.070 176.564 175.510 -0.026 0.000 1.103 99 N CA 1.390 54.425 53.050 -0.025 0.000 0.707 99 N CB -1.181 37.290 38.487 -0.026 0.000 1.043 99 N HN 0.950 nan 8.380 nan 0.000 0.553 100 G N -0.492 108.299 108.800 -0.016 0.000 2.424 100 G HA2 -0.317 3.650 3.960 0.012 0.000 0.207 100 G HA3 -0.317 3.650 3.960 0.012 0.000 0.207 100 G C -0.004 174.889 174.900 -0.012 0.000 1.061 100 G CA 0.099 45.191 45.100 -0.013 0.000 0.657 100 G HN 0.332 nan 8.290 nan 0.000 0.508 101 K N 1.915 122.298 120.400 -0.029 0.000 2.121 101 K HA 0.411 4.739 4.320 0.012 0.000 0.235 101 K C 0.650 177.244 176.600 -0.010 0.000 1.200 101 K CA -0.243 56.016 56.287 -0.048 0.000 1.115 101 K CB -0.049 32.419 32.500 -0.054 0.000 1.474 101 K HN 0.464 nan 8.250 nan 0.000 0.295 102 I N 2.188 122.779 120.570 0.034 0.000 2.845 102 I HA -0.151 4.026 4.170 0.012 0.000 0.296 102 I C 0.742 176.960 176.117 0.169 0.000 1.216 102 I CA 0.746 62.120 61.300 0.123 0.000 1.438 102 I CB 0.116 38.259 38.000 0.239 0.000 1.342 102 I HN 0.280 nan 8.210 nan 0.000 0.577 103 R N 6.945 127.516 120.500 0.118 0.000 2.360 103 R HA 0.355 4.703 4.340 0.012 0.000 0.318 103 R C -2.496 173.847 176.300 0.072 0.000 0.950 103 R CA -1.855 54.308 56.100 0.105 0.000 0.837 103 R CB 1.451 31.764 30.300 0.021 0.000 1.165 103 R HN 0.248 nan 8.270 nan 0.000 0.458 104 P HA 0.033 nan 4.420 nan 0.000 0.265 104 P C -0.952 176.323 177.300 -0.043 0.000 1.222 104 P CA 0.529 63.603 63.100 -0.043 0.000 0.767 104 P CB 0.868 32.565 31.700 -0.004 0.000 0.801 105 S N 2.880 118.534 115.700 -0.076 0.000 2.661 105 S HA 0.759 5.236 4.470 0.012 0.000 0.285 105 S C -0.741 173.892 174.600 0.055 0.000 1.138 105 S CA -0.700 57.455 58.200 -0.075 0.000 0.855 105 S CB 1.621 64.664 63.200 -0.262 0.000 1.136 105 S HN 0.394 nan 8.310 nan 0.000 0.484 106 I N 1.013 121.633 120.570 0.083 0.000 2.680 106 I HA 0.408 4.585 4.170 0.012 0.000 0.291 106 I C -1.522 174.667 176.117 0.120 0.000 1.244 106 I CA -0.062 61.353 61.300 0.192 0.000 1.042 106 I CB 2.082 40.151 38.000 0.113 0.000 1.277 106 I HN 0.563 nan 8.210 nan 0.000 0.423 107 T N 7.753 122.401 114.554 0.156 0.000 2.758 107 T HA 0.516 4.874 4.350 0.012 0.000 0.285 107 T C -0.187 174.373 174.700 -0.233 0.000 0.981 107 T CA -0.355 61.706 62.100 -0.064 0.000 0.965 107 T CB 0.729 69.541 68.868 -0.094 0.000 0.927 107 T HN 0.212 nan 8.240 nan 0.000 0.448 108 I N 4.597 125.015 120.570 -0.252 0.000 2.325 108 I HA 0.392 4.569 4.170 0.012 0.000 0.291 108 I C -0.174 175.809 176.117 -0.224 0.000 1.019 108 I CA -0.527 60.663 61.300 -0.184 0.000 1.302 108 I CB 0.181 38.081 38.000 -0.167 0.000 1.401 108 I HN 0.488 nan 8.210 nan 0.000 0.485 109 F N 6.541 126.571 119.950 0.132 0.000 2.457 109 F HA 0.521 5.056 4.527 0.014 0.000 0.330 109 F C -1.873 174.044 175.800 0.194 0.000 1.069 109 F CA -2.417 55.654 58.000 0.118 0.000 1.009 109 F CB 0.322 39.362 39.000 0.067 0.000 1.276 109 F HN 0.255 nan 8.300 nan 0.000 0.492 110 P HA 0.045 nan 4.420 nan 0.000 0.265 110 P C -2.431 174.951 177.300 0.137 0.000 1.193 110 P CA -0.477 62.744 63.100 0.202 0.000 0.765 110 P CB -0.052 31.726 31.700 0.130 0.000 0.823 111 P HA 0.188 nan 4.420 nan 0.000 0.282 111 P C -0.540 176.681 177.300 -0.132 0.000 1.287 111 P CA -0.412 62.544 63.100 -0.240 0.000 0.792 111 P CB 0.906 32.158 31.700 -0.747 0.000 1.163 112 E N -0.087 120.035 120.200 -0.130 0.000 2.373 112 E HA 0.037 4.394 4.350 0.012 0.000 0.267 112 E C 0.845 177.365 176.600 -0.133 0.000 1.032 112 E CA -0.016 56.322 56.400 -0.102 0.000 0.889 112 E CB 0.783 30.417 29.700 -0.110 0.000 0.984 112 E HN 0.395 nan 8.360 nan 0.000 0.425 113 E N 1.973 122.111 120.200 -0.104 0.000 2.046 113 E HA -0.016 4.341 4.350 0.012 0.000 0.199 113 E C 0.466 176.997 176.600 -0.115 0.000 0.948 113 E CA 0.328 56.669 56.400 -0.098 0.000 0.876 113 E CB 0.158 29.820 29.700 -0.063 0.000 0.901 113 E HN 0.030 nan 8.360 nan 0.000 0.479 114 K N -0.302 120.036 120.400 -0.104 0.000 3.101 114 K HA 0.196 4.524 4.320 0.012 0.000 0.229 114 K C -0.005 176.494 176.600 -0.168 0.000 1.232 114 K CA 0.507 56.719 56.287 -0.125 0.000 1.210 114 K CB 0.430 32.881 32.500 -0.081 0.000 1.284 114 K HN 0.489 nan 8.250 nan 0.000 0.448 115 G N 0.463 109.141 108.800 -0.203 0.000 2.241 115 G HA2 -0.319 3.648 3.960 0.012 0.000 0.244 115 G HA3 -0.319 3.648 3.960 0.012 0.000 0.244 115 G C -0.220 174.603 174.900 -0.129 0.000 0.998 115 G CA 0.375 45.344 45.100 -0.218 0.000 0.621 115 G HN 0.512 nan 8.290 nan 0.000 0.519 116 E N 1.126 121.272 120.200 -0.091 0.000 2.249 116 E HA 0.645 5.002 4.350 0.012 0.000 0.280 116 E C -0.087 176.495 176.600 -0.031 0.000 1.016 116 E CA -0.911 55.462 56.400 -0.047 0.000 0.830 116 E CB 1.272 30.954 29.700 -0.031 0.000 1.081 116 E HN 0.331 nan 8.360 nan 0.000 0.395 117 K N 2.126 122.525 120.400 -0.001 0.000 2.295 117 K HA 0.036 4.364 4.320 0.012 0.000 0.270 117 K C 0.772 177.387 176.600 0.026 0.000 1.011 117 K CA -0.452 55.847 56.287 0.021 0.000 0.953 117 K CB 0.837 33.368 32.500 0.052 0.000 0.956 117 K HN 0.521 nan 8.250 nan 0.000 0.477 118 Q N 0.433 120.250 119.800 0.027 0.000 2.200 118 Q HA 0.088 4.436 4.340 0.012 0.000 0.197 118 Q C 0.274 176.291 176.000 0.027 0.000 0.953 118 Q CA 0.769 56.589 55.803 0.028 0.000 0.851 118 Q CB 0.525 29.282 28.738 0.031 0.000 0.938 118 Q HN 0.351 nan 8.270 nan 0.000 0.488 119 V N 1.264 121.187 119.914 0.015 0.000 2.709 119 V HA 0.346 4.473 4.120 0.012 0.000 0.308 119 V C -0.819 175.288 176.094 0.021 0.000 1.062 119 V CA -0.817 61.460 62.300 -0.038 0.000 0.901 119 V CB 2.319 33.991 31.823 -0.251 0.000 1.003 119 V HN 0.146 nan 8.190 nan 0.000 0.425 120 E N 4.594 124.855 120.200 0.102 0.000 2.255 120 E HA 0.491 4.849 4.350 0.012 0.000 0.256 120 E C -1.348 175.444 176.600 0.320 0.000 0.887 120 E CA -0.547 55.974 56.400 0.203 0.000 0.782 120 E CB 1.334 31.195 29.700 0.268 0.000 1.214 120 E HN 0.668 nan 8.360 nan 0.000 0.417 121 I N 4.721 125.442 120.570 0.251 0.000 2.371 121 I HA 0.090 4.268 4.170 0.012 0.000 0.290 121 I C 0.274 176.663 176.117 0.454 0.000 1.028 121 I CA -0.500 60.980 61.300 0.301 0.000 1.345 121 I CB 0.534 38.609 38.000 0.125 0.000 1.407 121 I HN 0.724 nan 8.210 nan 0.000 0.501 122 W N 3.554 124.935 121.300 0.136 0.000 2.576 122 W HA 0.080 4.747 4.660 0.012 0.000 0.275 122 W C 1.065 177.664 176.519 0.133 0.000 1.241 122 W CA -0.296 57.148 57.345 0.165 0.000 1.328 122 W CB -0.455 29.056 29.460 0.085 0.000 1.092 122 W HN 0.383 nan 8.180 nan 0.000 0.586 123 N N 1.173 120.036 118.700 0.270 0.000 2.407 123 N HA -0.122 4.625 4.740 0.012 0.000 0.250 123 N C 1.143 176.736 175.510 0.140 0.000 1.236 123 N CA 0.500 53.627 53.050 0.128 0.000 0.879 123 N CB 0.549 39.063 38.487 0.045 0.000 1.088 123 N HN 0.229 nan 8.380 nan 0.000 0.450 124 H N 1.881 120.985 119.070 0.057 0.000 2.372 124 H HA 0.033 4.597 4.556 0.013 0.000 0.301 124 H C -0.179 175.138 175.328 -0.019 0.000 1.065 124 H CA 1.074 57.154 56.048 0.053 0.000 1.364 124 H CB 0.787 30.595 29.762 0.076 0.000 1.406 124 H HN 0.577 nan 8.280 nan 0.000 0.521 125 Q N 0.150 119.826 119.800 -0.207 0.000 2.372 125 Q HA 0.232 4.579 4.340 0.012 0.000 0.273 125 Q C 1.003 176.880 176.000 -0.205 0.000 1.078 125 Q CA -0.539 55.091 55.803 -0.289 0.000 0.806 125 Q CB 2.942 31.549 28.738 -0.219 0.000 1.332 125 Q HN 0.247 nan 8.270 nan 0.000 0.435 126 L N 1.118 122.211 121.223 -0.217 0.000 2.079 126 L HA -0.039 4.309 4.340 0.012 0.000 0.210 126 L C 0.575 177.324 176.870 -0.201 0.000 1.081 126 L CA 1.376 56.123 54.840 -0.155 0.000 0.752 126 L CB -0.066 41.914 42.059 -0.132 0.000 0.896 126 L HN 0.523 nan 8.230 nan 0.000 0.433 127 I N -0.385 119.976 120.570 -0.348 0.000 2.389 127 I HA 0.396 4.573 4.170 0.012 0.000 0.288 127 I C -0.302 175.260 176.117 -0.925 0.000 0.999 127 I CA -0.527 60.429 61.300 -0.573 0.000 1.129 127 I CB 1.750 39.358 38.000 -0.654 0.000 1.288 127 I HN -0.001 nan 8.210 nan 0.000 0.444 128 R N 4.609 124.675 120.500 -0.723 0.000 2.664 128 R HA 0.478 4.826 4.340 0.012 0.000 0.266 128 R C -1.913 174.182 176.300 -0.343 0.000 1.046 128 R CA -0.718 55.038 56.100 -0.574 0.000 0.885 128 R CB 1.265 31.454 30.300 -0.185 0.000 1.254 128 R HN 0.278 nan 8.270 nan 0.000 0.465 129 Y N 0.997 121.285 120.300 -0.020 0.000 2.307 129 Y HA 0.664 5.222 4.550 0.013 0.000 0.324 129 Y C 0.910 176.824 175.900 0.023 0.000 1.238 129 Y CA -0.317 57.814 58.100 0.052 0.000 1.280 129 Y CB 1.235 39.795 38.460 0.167 0.000 1.248 129 Y HN 0.737 nan 8.280 nan 0.000 0.508 130 A N 0.936 123.865 122.820 0.182 0.000 2.272 130 A HA 0.761 5.088 4.320 0.012 0.000 0.275 130 A C 0.346 177.776 177.584 -0.257 0.000 1.096 130 A CA 0.211 52.199 52.037 -0.081 0.000 0.822 130 A CB -0.048 18.940 19.000 -0.021 0.000 1.088 130 A HN 0.913 nan 8.150 nan 0.000 0.495 131 G N -1.309 107.136 108.800 -0.591 0.000 2.682 131 G HA2 0.620 4.587 3.960 0.012 0.000 0.300 131 G HA3 0.620 4.587 3.960 0.012 0.000 0.300 131 G C -1.406 173.085 174.900 -0.682 0.000 1.391 131 G CA -0.350 44.452 45.100 -0.496 0.000 0.990 131 G HN 0.593 nan 8.290 nan 0.000 0.501 132 Y N -0.406 119.885 120.300 -0.015 0.000 2.715 132 Y HA 0.789 5.346 4.550 0.012 0.000 0.331 132 Y C 0.286 176.169 175.900 -0.028 0.000 1.197 132 Y CA -0.966 57.128 58.100 -0.011 0.000 1.079 132 Y CB 2.242 40.695 38.460 -0.012 0.000 1.298 132 Y HN 0.614 nan 8.280 nan 0.000 0.477 137 E N -0.094 120.103 120.200 -0.004 0.000 2.429 137 E HA 0.664 5.021 4.350 0.012 0.000 0.276 137 E C -0.694 175.903 176.600 -0.006 0.000 0.953 137 E CA -0.667 55.727 56.400 -0.008 0.000 0.787 137 E CB 2.112 31.804 29.700 -0.014 0.000 1.307 137 E HN 0.474 nan 8.360 nan 0.000 0.458 138 A N 3.183 125.993 122.820 -0.016 0.000 2.454 138 A HA 0.445 4.772 4.320 0.012 0.000 0.260 138 A C -0.444 177.121 177.584 -0.032 0.000 1.106 138 A CA 0.101 52.121 52.037 -0.027 0.000 0.780 138 A CB -0.254 18.712 19.000 -0.057 0.000 1.044 138 A HN 0.482 nan 8.150 nan 0.000 0.498 139 I N 2.484 123.058 120.570 0.006 0.000 2.466 139 I HA 0.593 4.770 4.170 0.012 0.000 0.289 139 I C 0.833 176.980 176.117 0.050 0.000 1.026 139 I CA 0.174 61.494 61.300 0.034 0.000 1.078 139 I CB 1.787 39.846 38.000 0.099 0.000 1.249 139 I HN 1.119 nan 8.210 nan 0.000 0.429 140 G N 5.286 114.038 108.800 -0.081 0.000 2.542 140 G HA2 -0.223 3.744 3.960 0.012 0.000 0.235 140 G HA3 -0.223 3.744 3.960 0.012 0.000 0.235 140 G C -0.719 173.937 174.900 -0.407 0.000 1.286 140 G CA -0.388 44.635 45.100 -0.129 0.000 0.904 140 G HN 0.681 nan 8.290 nan 0.000 0.577 141 D N 1.219 121.516 120.400 -0.171 0.000 2.396 141 D HA 0.556 5.203 4.640 0.012 0.000 0.225 141 D C -0.906 175.337 176.300 -0.095 0.000 1.121 141 D CA -2.031 51.889 54.000 -0.133 0.000 0.853 141 D CB 1.319 42.327 40.800 0.348 0.000 1.043 141 D HN -0.013 nan 8.370 nan 0.000 0.500 142 P HA -0.155 nan 4.420 nan 0.000 0.217 142 P C 0.960 178.242 177.300 -0.031 0.000 1.148 142 P CA 1.295 64.347 63.100 -0.080 0.000 0.828 142 P CB 0.253 31.906 31.700 -0.078 0.000 0.783 143 A N -1.107 121.720 122.820 0.012 0.000 2.125 143 A HA -0.115 4.212 4.320 0.012 0.000 0.219 143 A C 2.074 179.670 177.584 0.020 0.000 1.156 143 A CA 1.742 53.794 52.037 0.025 0.000 0.671 143 A CB -1.090 17.949 19.000 0.065 0.000 0.794 143 A HN 0.153 nan 8.150 nan 0.000 0.459 144 S N -1.259 114.448 115.700 0.012 0.000 2.556 144 S HA 0.102 4.579 4.470 0.012 0.000 0.216 144 S C 1.644 176.193 174.600 -0.084 0.000 0.970 144 S CA -0.207 57.979 58.200 -0.023 0.000 0.912 144 S CB -0.030 63.158 63.200 -0.020 0.000 0.790 144 S HN 0.590 nan 8.310 nan 0.000 0.504 145 R N 2.060 122.515 120.500 -0.075 0.000 2.112 145 R HA -0.165 4.183 4.340 0.012 0.000 0.242 145 R C 2.637 178.909 176.300 -0.047 0.000 1.137 145 R CA 2.087 58.138 56.100 -0.081 0.000 0.944 145 R CB -0.708 29.566 30.300 -0.043 0.000 0.857 145 R HN 0.552 nan 8.270 nan 0.000 0.435 146 S N 0.874 116.579 115.700 0.010 0.000 2.368 146 S HA -0.151 4.326 4.470 0.012 0.000 0.225 146 S C 1.968 176.552 174.600 -0.028 0.000 1.030 146 S CA 1.160 59.401 58.200 0.068 0.000 0.999 146 S CB -0.367 62.942 63.200 0.182 0.000 0.844 146 S HN 0.243 nan 8.310 nan 0.000 0.459 147 L N 2.214 123.319 121.223 -0.196 0.000 2.156 147 L HA 0.063 4.410 4.340 0.012 0.000 0.208 147 L C 2.338 179.027 176.870 -0.300 0.000 1.095 147 L CA 1.884 56.408 54.840 -0.528 0.000 0.770 147 L CB -1.360 40.370 42.059 -0.548 0.000 0.914 147 L HN 0.322 nan 8.230 nan 0.000 0.439 148 T N -0.268 114.161 114.554 -0.208 0.000 2.821 148 T HA -0.104 4.253 4.350 0.012 0.000 0.267 148 T C 1.909 176.594 174.700 -0.025 0.000 1.046 148 T CA 1.222 63.225 62.100 -0.160 0.000 1.139 148 T CB -0.428 68.299 68.868 -0.235 0.000 0.871 148 T HN 0.494 nan 8.240 nan 0.000 0.454 149 A N 1.397 124.207 122.820 -0.015 0.000 1.930 149 A HA 0.245 4.572 4.320 0.012 0.000 0.217 149 A C 2.632 180.243 177.584 0.046 0.000 1.175 149 A CA 1.631 53.694 52.037 0.044 0.000 0.627 149 A CB -1.009 18.019 19.000 0.046 0.000 0.815 149 A HN 0.492 nan 8.150 nan 0.000 0.443 150 A N -1.018 121.813 122.820 0.019 0.000 1.933 150 A HA -0.160 4.167 4.320 0.012 0.000 0.218 150 A C 2.277 179.875 177.584 0.023 0.000 1.175 150 A CA 1.665 53.751 52.037 0.081 0.000 0.628 150 A CB -1.201 17.885 19.000 0.143 0.000 0.814 150 A HN 0.584 nan 8.150 nan 0.000 0.444 151 C N -0.630 118.623 119.300 -0.079 0.000 2.440 151 C HA -0.054 4.414 4.460 0.012 0.000 0.278 151 C C 2.574 177.542 174.990 -0.037 0.000 1.295 151 C CA 1.078 59.983 59.018 -0.189 0.000 1.738 151 C CB -1.209 26.262 27.740 -0.448 0.000 1.987 151 C HN 0.664 nan 8.230 nan 0.000 0.492 152 E N 0.052 120.315 120.200 0.104 0.000 2.204 152 E HA -0.224 4.133 4.350 0.012 0.000 0.194 152 E C 1.859 178.492 176.600 0.055 0.000 0.989 152 E CA 0.733 57.202 56.400 0.116 0.000 0.824 152 E CB -0.180 29.603 29.700 0.138 0.000 0.756 152 E HN 0.527 nan 8.360 nan 0.000 0.477 153 Q N 0.177 120.008 119.800 0.051 0.000 2.415 153 Q HA 0.015 4.363 4.340 0.012 0.000 0.206 153 Q C 0.728 176.759 176.000 0.052 0.000 0.946 153 Q CA 0.381 56.216 55.803 0.054 0.000 0.951 153 Q CB 0.350 29.131 28.738 0.071 0.000 1.026 153 Q HN 0.099 nan 8.270 nan 0.000 0.510 154 L N -1.986 119.263 121.223 0.043 0.000 3.016 154 L HA 0.429 4.776 4.340 0.012 0.000 0.267 154 L C 0.968 177.978 176.870 0.233 0.000 1.182 154 L CA 0.807 55.703 54.840 0.094 0.000 0.997 154 L CB 1.102 43.194 42.059 0.056 0.000 1.354 154 L HN 0.232 nan 8.230 nan 0.000 0.569 155 G N -1.550 107.338 108.800 0.147 0.000 2.218 155 G HA2 -0.313 3.654 3.960 0.012 0.000 0.216 155 G HA3 -0.313 3.654 3.960 0.012 0.000 0.216 155 G C 0.013 174.989 174.900 0.125 0.000 0.994 155 G CA -0.063 45.172 45.100 0.226 0.000 0.637 155 G HN 0.189 nan 8.290 nan 0.000 0.505 156 W N 1.891 122.909 121.300 -0.471 0.000 2.261 156 W HA 0.789 5.457 4.660 0.012 0.000 0.323 156 W C 0.296 176.605 176.519 -0.349 0.000 1.243 156 W CA -0.640 56.220 57.345 -0.808 0.000 1.210 156 W CB 0.825 29.468 29.460 -1.363 0.000 1.149 156 W HN 0.261 nan 8.180 nan 0.000 0.562 157 R N 4.020 123.814 120.500 -1.177 0.000 2.533 157 R HA 0.579 4.926 4.340 0.012 0.000 0.288 157 R C -0.394 175.019 176.300 -1.479 0.000 1.039 157 R CA -0.508 54.994 56.100 -0.996 0.000 0.909 157 R CB 1.229 31.243 30.300 -0.477 0.000 1.195 157 R HN 0.645 nan 8.270 nan 0.000 0.438 158 G N 1.342 109.390 108.800 -1.254 0.000 2.462 158 G HA2 0.241 4.208 3.960 0.012 0.000 0.319 158 G HA3 0.241 4.208 3.960 0.012 0.000 0.319 158 G C -0.369 174.308 174.900 -0.373 0.000 1.171 158 G CA -0.602 44.050 45.100 -0.745 0.000 0.920 158 G HN 0.766 nan 8.290 nan 0.000 0.499 159 E N -0.238 119.843 120.200 -0.197 0.000 2.516 159 E HA 0.021 4.378 4.350 0.012 0.000 0.199 159 E C 0.537 177.017 176.600 -0.199 0.000 1.069 159 E CA -0.054 56.247 56.400 -0.165 0.000 0.876 159 E CB -0.019 29.636 29.700 -0.075 0.000 0.843 159 E HN 0.508 nan 8.360 nan 0.000 0.530 160 R N 0.806 121.140 120.500 -0.277 0.000 3.332 160 R HA -0.139 4.208 4.340 0.012 0.000 0.263 160 R C -0.186 176.025 176.300 -0.148 0.000 1.053 160 R CA 0.811 56.656 56.100 -0.426 0.000 0.705 160 R CB -2.582 27.368 30.300 -0.584 0.000 1.166 160 R HN 0.327 nan 8.270 nan 0.000 0.427 161 T N -4.391 110.154 114.554 -0.014 0.000 2.923 161 T HA 0.287 4.645 4.350 0.012 0.000 0.281 161 T C 0.860 175.542 174.700 -0.029 0.000 0.995 161 T CA -0.891 61.204 62.100 -0.008 0.000 0.985 161 T CB 1.476 70.366 68.868 0.036 0.000 1.114 161 T HN -0.032 nan 8.240 nan 0.000 0.548 162 D N -0.456 119.827 120.400 -0.196 0.000 2.312 162 D HA 0.080 4.728 4.640 0.012 0.000 0.211 162 D C -0.108 175.724 176.300 -0.780 0.000 0.964 162 D CA 0.928 54.646 54.000 -0.471 0.000 0.877 162 D CB -0.097 40.285 40.800 -0.696 0.000 0.924 162 D HN 0.550 nan 8.370 nan 0.000 0.515 163 F N 0.935 120.815 119.950 -0.116 0.000 2.679 163 F HA 0.225 4.760 4.527 0.013 0.000 0.354 163 F C -0.074 175.623 175.800 -0.173 0.000 1.423 163 F CA -1.035 56.639 58.000 -0.543 0.000 1.141 163 F CB 0.376 38.926 39.000 -0.750 0.000 1.168 163 F HN -0.408 nan 8.300 nan 0.000 0.530 164 D N 1.786 122.306 120.400 0.200 0.000 2.351 164 D HA 0.228 4.876 4.640 0.012 0.000 0.251 164 D C 0.240 176.789 176.300 0.415 0.000 1.137 164 D CA 0.115 54.310 54.000 0.326 0.000 0.879 164 D CB 1.695 42.745 40.800 0.416 0.000 1.181 164 D HN 0.223 nan 8.370 nan 0.000 0.448 165 L N 2.982 124.422 121.223 0.362 0.000 2.313 165 L HA 0.172 4.520 4.340 0.012 0.000 0.282 165 L C 0.674 177.627 176.870 0.138 0.000 1.092 165 L CA -0.446 54.538 54.840 0.240 0.000 0.831 165 L CB 0.393 42.548 42.059 0.161 0.000 1.159 165 L HN 0.183 nan 8.230 nan 0.000 0.442 166 L N 6.227 127.414 121.223 -0.061 0.000 2.467 166 L HA 0.229 4.577 4.340 0.012 0.000 0.270 166 L C -1.725 174.946 176.870 -0.331 0.000 1.205 166 L CA -1.379 53.230 54.840 -0.385 0.000 0.828 166 L CB 0.530 42.363 42.059 -0.375 0.000 1.101 166 L HN 0.430 nan 8.230 nan 0.000 0.479 167 P HA 0.202 nan 4.420 nan 0.000 0.279 167 P C -0.975 176.277 177.300 -0.079 0.000 1.276 167 P CA -0.641 62.337 63.100 -0.203 0.000 0.801 167 P CB 0.942 32.475 31.700 -0.277 0.000 1.127 168 L N 1.197 122.508 121.223 0.146 0.000 2.380 168 L HA 0.398 4.745 4.340 0.012 0.000 0.273 168 L C 0.771 177.743 176.870 0.170 0.000 1.138 168 L CA -0.221 54.750 54.840 0.217 0.000 0.832 168 L CB 0.185 42.486 42.059 0.404 0.000 1.124 168 L HN 0.353 nan 8.230 nan 0.000 0.454 169 I N 4.753 125.397 120.570 0.122 0.000 2.534 169 I HA 0.465 4.643 4.170 0.012 0.000 0.286 169 I C -1.301 174.811 176.117 -0.009 0.000 1.094 169 I CA -0.411 60.839 61.300 -0.082 0.000 1.055 169 I CB 1.136 39.030 38.000 -0.177 0.000 1.225 169 I HN 0.526 nan 8.210 nan 0.000 0.435 170 F N 5.342 125.173 119.950 -0.198 0.000 2.662 170 F HA 0.682 5.217 4.527 0.013 0.000 0.312 170 F C -1.261 174.389 175.800 -0.250 0.000 1.113 170 F CA -1.038 56.856 58.000 -0.176 0.000 0.951 170 F CB 1.213 40.160 39.000 -0.087 0.000 1.344 170 F HN 0.394 nan 8.300 nan 0.000 0.462 171 R N 2.575 123.125 120.500 0.084 0.000 2.599 171 R HA 0.607 4.955 4.340 0.012 0.000 0.295 171 R C -1.232 175.153 176.300 0.142 0.000 0.963 171 R CA -0.884 55.232 56.100 0.027 0.000 0.883 171 R CB 1.543 31.880 30.300 0.061 0.000 1.171 171 R HN 0.770 nan 8.270 nan 0.000 0.450 172 M N 2.825 122.482 119.600 0.095 0.000 2.409 172 M HA 0.357 4.844 4.480 0.012 0.000 0.329 172 M C 0.343 176.676 176.300 0.056 0.000 1.180 172 M CA -0.634 54.717 55.300 0.086 0.000 1.053 172 M CB 1.008 33.655 32.600 0.079 0.000 1.586 172 M HN 0.537 nan 8.290 nan 0.000 0.461 173 R N 0.198 120.726 120.500 0.047 0.000 2.522 173 R HA 0.253 4.601 4.340 0.012 0.000 0.284 173 R C 0.879 177.195 176.300 0.027 0.000 1.032 173 R CA 1.556 57.678 56.100 0.036 0.000 1.049 173 R CB 0.048 30.364 30.300 0.026 0.000 0.956 173 R HN 0.974 nan 8.270 nan 0.000 0.422 174 G N 3.022 111.836 108.800 0.024 0.000 2.213 174 G HA2 -0.209 3.759 3.960 0.012 0.000 0.236 174 G HA3 -0.209 3.759 3.960 0.012 0.000 0.236 174 G C -0.474 174.434 174.900 0.013 0.000 0.991 174 G CA 0.206 45.315 45.100 0.017 0.000 0.629 174 G HN 0.649 nan 8.290 nan 0.000 0.517 175 D N 0.164 120.573 120.400 0.014 0.000 2.163 175 D HA 0.515 5.162 4.640 0.012 0.000 0.248 175 D C 1.191 177.500 176.300 0.015 0.000 1.035 175 D CA -0.445 53.556 54.000 0.001 0.000 0.872 175 D CB 1.380 42.167 40.800 -0.021 0.000 1.183 175 D HN 0.361 nan 8.370 nan 0.000 0.445 176 E N 0.462 120.668 120.200 0.010 0.000 2.086 176 E HA -0.038 4.319 4.350 0.012 0.000 0.190 176 E C 0.128 176.751 176.600 0.038 0.000 0.975 176 E CA 0.650 57.069 56.400 0.032 0.000 0.813 176 E CB 0.417 30.132 29.700 0.025 0.000 0.768 176 E HN 0.422 nan 8.360 nan 0.000 0.457 177 Q N 0.593 120.385 119.800 -0.013 0.000 2.351 177 Q HA 0.329 4.676 4.340 0.012 0.000 0.273 177 Q C -2.441 173.453 176.000 -0.176 0.000 1.077 177 Q CA -2.212 53.554 55.803 -0.061 0.000 0.843 177 Q CB 2.049 30.752 28.738 -0.058 0.000 1.367 177 Q HN 0.011 nan 8.270 nan 0.000 0.449 178 P HA 0.138 nan 4.420 nan 0.000 0.276 178 P C -0.794 176.221 177.300 -0.475 0.000 1.252 178 P CA -0.320 62.454 63.100 -0.544 0.000 0.802 178 P CB 0.951 31.976 31.700 -1.124 0.000 1.035 179 V N -2.285 117.274 119.914 -0.590 0.000 2.994 179 V HA 0.784 4.911 4.120 0.012 0.000 0.318 179 V C -0.556 175.148 176.094 -0.649 0.000 1.085 179 V CA -0.868 61.051 62.300 -0.635 0.000 0.998 179 V CB 1.949 33.336 31.823 -0.726 0.000 1.063 179 V HN 0.815 nan 8.190 nan 0.000 0.447 180 W N 0.930 121.788 121.300 -0.738 0.000 3.033 180 W HA 0.792 5.459 4.660 0.012 0.000 0.336 180 W C -2.818 173.326 176.519 -0.624 0.000 1.173 180 W CA -1.173 55.834 57.345 -0.562 0.000 1.185 180 W CB 1.292 30.540 29.460 -0.353 0.000 1.425 180 W HN 0.622 nan 8.180 nan 0.000 0.536 181 Y N 1.219 121.656 120.300 0.228 0.000 2.386 181 Y HA 0.222 4.782 4.550 0.017 0.000 0.334 181 Y C 0.133 176.282 175.900 0.414 0.000 1.002 181 Y CA -0.993 57.244 58.100 0.228 0.000 1.068 181 Y CB 2.055 40.614 38.460 0.166 0.000 1.203 181 Y HN 0.463 nan 8.280 nan 0.000 0.443 182 E N 2.535 123.103 120.200 0.613 0.000 2.392 182 E HA 0.229 4.587 4.350 0.012 0.000 0.264 182 E C -1.098 175.715 176.600 0.355 0.000 1.024 182 E CA 0.024 56.715 56.400 0.485 0.000 0.903 182 E CB 0.548 30.533 29.700 0.475 0.000 0.963 182 E HN 0.603 nan 8.360 nan 0.000 0.432 183 L N 6.455 127.812 121.223 0.223 0.000 2.367 183 L HA 0.297 4.645 4.340 0.012 0.000 0.275 183 L C -1.867 174.991 176.870 -0.020 0.000 1.129 183 L CA -1.949 52.927 54.840 0.060 0.000 0.839 183 L CB 0.788 42.858 42.059 0.018 0.000 1.133 183 L HN 0.538 nan 8.230 nan 0.000 0.453 184 P HA 0.133 nan 4.420 nan 0.000 0.271 184 P C 0.114 177.354 177.300 -0.099 0.000 1.233 184 P CA -0.431 62.586 63.100 -0.139 0.000 0.764 184 P CB 0.619 32.155 31.700 -0.273 0.000 0.825 185 R N 1.864 122.345 120.500 -0.031 0.000 2.159 185 R HA -0.112 4.236 4.340 0.012 0.000 0.237 185 R C 1.830 178.110 176.300 -0.033 0.000 1.131 185 R CA 1.818 57.909 56.100 -0.015 0.000 0.982 185 R CB -1.264 29.044 30.300 0.013 0.000 0.868 185 R HN 0.580 nan 8.270 nan 0.000 0.453 186 S N 0.302 115.975 115.700 -0.045 0.000 2.447 186 S HA -0.076 4.402 4.470 0.012 0.000 0.233 186 S C 1.862 176.426 174.600 -0.060 0.000 1.006 186 S CA 0.627 58.800 58.200 -0.044 0.000 0.957 186 S CB -0.125 63.051 63.200 -0.040 0.000 0.773 186 S HN 0.111 nan 8.310 nan 0.000 0.507 187 L N 1.224 122.390 121.223 -0.094 0.000 2.375 187 L HA 0.381 4.728 4.340 0.012 0.000 0.215 187 L C 0.126 176.951 176.870 -0.074 0.000 1.108 187 L CA 0.534 55.309 54.840 -0.108 0.000 0.830 187 L CB 0.176 42.112 42.059 -0.206 0.000 0.959 187 L HN 0.189 nan 8.230 nan 0.000 0.457 188 V N 1.004 120.882 119.914 -0.060 0.000 2.350 188 V HA 0.266 4.393 4.120 0.012 0.000 0.276 188 V C 0.216 176.304 176.094 -0.010 0.000 1.028 188 V CA -0.626 61.654 62.300 -0.033 0.000 0.860 188 V CB 1.418 33.221 31.823 -0.034 0.000 0.990 188 V HN -0.035 nan 8.190 nan 0.000 0.453 189 I N 4.930 125.502 120.570 0.003 0.000 2.342 189 I HA 0.372 4.549 4.170 0.012 0.000 0.291 189 I C 0.343 176.464 176.117 0.005 0.000 1.010 189 I CA -0.025 61.271 61.300 -0.008 0.000 1.308 189 I CB 1.020 39.009 38.000 -0.018 0.000 1.400 189 I HN 0.654 nan 8.210 nan 0.000 0.488 190 E N 5.155 125.340 120.200 -0.026 0.000 2.256 190 E HA 0.562 4.920 4.350 0.012 0.000 0.267 190 E C -1.396 175.129 176.600 -0.124 0.000 0.892 190 E CA -0.837 55.545 56.400 -0.029 0.000 0.775 190 E CB 3.071 32.777 29.700 0.010 0.000 1.207 190 E HN 0.216 nan 8.360 nan 0.000 0.420 191 V N 3.468 123.272 119.914 -0.183 0.000 2.407 191 V HA 0.329 4.457 4.120 0.012 0.000 0.291 191 V C -2.280 173.742 176.094 -0.120 0.000 1.018 191 V CA -1.894 60.253 62.300 -0.255 0.000 0.842 191 V CB 1.372 32.810 31.823 -0.642 0.000 0.996 191 V HN 0.557 nan 8.190 nan 0.000 0.426 192 P HA 0.320 nan 4.420 nan 0.000 0.280 192 P C -0.801 176.518 177.300 0.032 0.000 1.244 192 P CA -0.274 62.802 63.100 -0.039 0.000 0.784 192 P CB 1.285 32.967 31.700 -0.030 0.000 0.913 193 I N 3.774 124.401 120.570 0.095 0.000 2.352 193 I HA 0.242 4.419 4.170 0.012 0.000 0.290 193 I C 1.161 177.437 176.117 0.266 0.000 1.036 193 I CA 0.214 61.627 61.300 0.188 0.000 1.336 193 I CB 0.108 38.259 38.000 0.252 0.000 1.407 193 I HN 0.417 nan 8.210 nan 0.000 0.497 194 T N 2.782 117.478 114.554 0.236 0.000 2.883 194 T HA 0.446 4.803 4.350 0.012 0.000 0.296 194 T C -0.585 174.193 174.700 0.129 0.000 1.117 194 T CA -0.757 61.504 62.100 0.268 0.000 1.006 194 T CB 2.656 71.684 68.868 0.266 0.000 1.191 194 T HN 0.544 nan 8.240 nan 0.000 0.508 195 H N 1.495 120.485 119.070 -0.133 0.000 2.499 195 H HA 0.384 4.947 4.556 0.013 0.000 0.340 195 H C -1.778 173.262 175.328 -0.481 0.000 1.148 195 H CA -2.293 53.504 56.048 -0.418 0.000 1.215 195 H CB 2.478 31.927 29.762 -0.523 0.000 1.529 195 H HN 0.418 nan 8.280 nan 0.000 0.510 196 P HA -0.062 nan 4.420 nan 0.000 0.221 196 P C 0.113 177.262 177.300 -0.252 0.000 1.150 196 P CA 1.034 63.565 63.100 -0.950 0.000 0.800 196 P CB 0.870 31.896 31.700 -1.124 0.000 0.787 197 D N -0.701 119.752 120.400 0.087 0.000 2.470 197 D HA 0.177 4.824 4.640 0.012 0.000 0.238 197 D C 0.858 177.176 176.300 0.031 0.000 1.054 197 D CA 0.228 54.266 54.000 0.064 0.000 0.896 197 D CB 0.394 41.237 40.800 0.070 0.000 1.118 197 D HN 0.224 nan 8.370 nan 0.000 0.497 198 I N 1.782 122.351 120.570 -0.002 0.000 2.297 198 I HA 0.138 4.316 4.170 0.012 0.000 0.291 198 I C 1.454 177.611 176.117 0.068 0.000 1.033 198 I CA -0.157 61.103 61.300 -0.066 0.000 1.253 198 I CB 1.869 39.719 38.000 -0.248 0.000 1.396 198 I HN -0.165 nan 8.210 nan 0.000 0.476 199 E N 4.944 125.182 120.200 0.062 0.000 2.152 199 E HA -0.153 4.204 4.350 0.012 0.000 0.192 199 E C 2.069 178.734 176.600 0.108 0.000 0.983 199 E CA 1.009 57.461 56.400 0.087 0.000 0.818 199 E CB 0.276 30.009 29.700 0.055 0.000 0.758 199 E HN 0.848 nan 8.360 nan 0.000 0.467 200 A N 0.092 122.964 122.820 0.086 0.000 2.172 200 A HA -0.123 4.205 4.320 0.012 0.000 0.216 200 A C 1.699 179.332 177.584 0.081 0.000 1.154 200 A CA 0.395 52.470 52.037 0.062 0.000 0.701 200 A CB -0.730 18.283 19.000 0.021 0.000 0.789 200 A HN 0.418 nan 8.150 nan 0.000 0.465 201 F N 1.671 121.631 119.950 0.016 0.000 2.202 201 F HA -0.218 4.316 4.527 0.012 0.000 0.301 201 F C 2.639 178.475 175.800 0.061 0.000 1.082 201 F CA 1.879 59.905 58.000 0.044 0.000 1.313 201 F CB 0.008 39.060 39.000 0.087 0.000 1.024 201 F HN 0.353 nan 8.300 nan 0.000 0.495 202 S N -1.212 114.620 115.700 0.221 0.000 2.507 202 S HA -0.152 4.326 4.470 0.012 0.000 0.235 202 S C 1.399 176.038 174.600 0.066 0.000 0.988 202 S CA 1.056 59.346 58.200 0.149 0.000 0.944 202 S CB -0.452 62.826 63.200 0.130 0.000 0.762 202 S HN 0.340 nan 8.310 nan 0.000 0.526 203 D N 1.697 122.112 120.400 0.025 0.000 2.348 203 D HA 0.093 4.740 4.640 0.012 0.000 0.216 203 D C 1.526 177.814 176.300 -0.021 0.000 0.970 203 D CA 0.487 54.486 54.000 -0.002 0.000 0.889 203 D CB -0.184 40.606 40.800 -0.017 0.000 0.912 203 D HN 0.426 nan 8.370 nan 0.000 0.524 204 L N 0.212 121.401 121.223 -0.057 0.000 2.492 204 L HA 0.031 4.379 4.340 0.012 0.000 0.223 204 L C 0.325 177.218 176.870 0.038 0.000 1.132 204 L CA 0.243 55.048 54.840 -0.059 0.000 0.850 204 L CB -0.289 41.652 42.059 -0.196 0.000 0.966 204 L HN -0.039 nan 8.230 nan 0.000 0.454 205 E N 0.828 121.061 120.200 0.054 0.000 2.328 205 E HA -0.226 4.132 4.350 0.012 0.000 0.233 205 E C -0.270 176.390 176.600 0.099 0.000 1.219 205 E CA 0.095 56.544 56.400 0.081 0.000 0.717 205 E CB -1.565 28.195 29.700 0.099 0.000 1.210 205 E HN 0.458 nan 8.360 nan 0.000 0.381 206 L N 0.734 122.007 121.223 0.083 0.000 2.395 206 L HA 0.446 4.794 4.340 0.012 0.000 0.269 206 L C 0.615 177.415 176.870 -0.117 0.000 1.133 206 L CA 0.161 55.036 54.840 0.058 0.000 0.812 206 L CB 0.850 42.993 42.059 0.140 0.000 1.125 206 L HN 0.148 nan 8.230 nan 0.000 0.452 207 K N 1.611 121.784 120.400 -0.380 0.000 2.579 207 K HA 0.509 4.836 4.320 0.012 0.000 0.284 207 K C -1.950 174.583 176.600 -0.111 0.000 0.990 207 K CA -1.052 55.052 56.287 -0.305 0.000 0.880 207 K CB 2.251 34.488 32.500 -0.439 0.000 1.488 207 K HN 0.565 nan 8.250 nan 0.000 0.425 208 W N 2.103 123.339 121.300 -0.106 0.000 3.074 208 W HA 0.363 5.030 4.660 0.012 0.000 0.332 208 W C -1.276 175.291 176.519 0.080 0.000 1.253 208 W CA -0.830 56.543 57.345 0.047 0.000 1.180 208 W CB 1.625 31.039 29.460 -0.077 0.000 1.445 208 W HN 0.718 nan 8.180 nan 0.000 0.573 209 Y N 0.315 120.418 120.300 -0.329 0.000 2.326 209 Y HA 0.585 5.142 4.550 0.012 0.000 0.324 209 Y C 1.027 177.068 175.900 0.235 0.000 1.291 209 Y CA 0.120 58.153 58.100 -0.112 0.000 1.348 209 Y CB 0.100 38.369 38.460 -0.319 0.000 1.294 209 Y HN 0.424 nan 8.280 nan 0.000 0.525 210 G N 0.420 109.407 108.800 0.311 0.000 2.408 210 G HA2 0.122 4.090 3.960 0.012 0.000 0.215 210 G HA3 0.122 4.090 3.960 0.012 0.000 0.215 210 G C -0.291 174.914 174.900 0.507 0.000 1.156 210 G CA 0.484 45.795 45.100 0.353 0.000 0.793 210 G HN 0.458 nan 8.290 nan 0.000 0.535 211 V N 2.461 122.630 119.914 0.425 0.000 2.409 211 V HA 0.387 4.515 4.120 0.012 0.000 0.291 211 V C -2.383 173.861 176.094 0.249 0.000 1.020 211 V CA -2.031 60.431 62.300 0.271 0.000 0.848 211 V CB 2.190 34.105 31.823 0.154 0.000 0.990 211 V HN 0.088 nan 8.190 nan 0.000 0.430 212 P HA 0.511 nan 4.420 nan 0.000 0.293 212 P C -0.879 176.320 177.300 -0.169 0.000 1.313 212 P CA -0.178 62.880 63.100 -0.070 0.000 0.787 212 P CB 1.230 32.573 31.700 -0.596 0.000 0.910 213 I N 4.875 125.329 120.570 -0.193 0.000 2.466 213 I HA 0.334 4.512 4.170 0.012 0.000 0.279 213 I C 0.609 176.444 176.117 -0.470 0.000 1.033 213 I CA -0.859 60.251 61.300 -0.317 0.000 1.123 213 I CB 1.349 39.195 38.000 -0.257 0.000 1.237 213 I HN 0.134 nan 8.210 nan 0.000 0.460 214 I N 5.184 125.320 120.570 -0.724 0.000 2.581 214 I HA -0.008 4.169 4.170 0.012 0.000 0.285 214 I C 1.192 176.870 176.117 -0.732 0.000 1.129 214 I CA 0.513 61.308 61.300 -0.841 0.000 1.397 214 I CB 0.736 38.082 38.000 -1.091 0.000 1.399 214 I HN 0.695 nan 8.210 nan 0.000 0.537 215 S N 1.956 117.396 115.700 -0.433 0.000 2.629 215 S HA 0.055 4.533 4.470 0.012 0.000 0.236 215 S C 0.569 175.133 174.600 -0.061 0.000 1.010 215 S CA -0.389 57.676 58.200 -0.225 0.000 0.981 215 S CB -0.066 63.045 63.200 -0.148 0.000 0.919 215 S HN 0.764 nan 8.310 nan 0.000 0.514 216 D N 0.698 121.075 120.400 -0.040 0.000 2.462 216 D HA 0.294 4.941 4.640 0.012 0.000 0.221 216 D C 0.181 176.577 176.300 0.162 0.000 1.173 216 D CA -0.302 53.757 54.000 0.099 0.000 0.831 216 D CB -0.136 40.761 40.800 0.161 0.000 1.001 216 D HN 0.340 nan 8.370 nan 0.000 0.499 217 M N 0.331 120.035 119.600 0.173 0.000 2.478 217 M HA 0.281 4.768 4.480 0.012 0.000 0.327 217 M C 0.024 176.522 176.300 0.330 0.000 1.187 217 M CA -0.837 54.638 55.300 0.290 0.000 1.022 217 M CB 2.640 35.455 32.600 0.358 0.000 1.629 217 M HN -0.244 nan 8.290 nan 0.000 0.461 218 K N 2.364 122.964 120.400 0.333 0.000 2.211 218 K HA 0.405 4.733 4.320 0.012 0.000 0.275 218 K C -1.525 175.257 176.600 0.303 0.000 1.024 218 K CA -0.649 55.822 56.287 0.306 0.000 0.887 218 K CB 0.961 33.613 32.500 0.254 0.000 1.084 218 K HN 0.527 nan 8.250 nan 0.000 0.463 219 L N 4.197 125.570 121.223 0.249 0.000 2.255 219 L HA 0.310 4.657 4.340 0.012 0.000 0.289 219 L C -0.758 176.151 176.870 0.065 0.000 1.046 219 L CA 0.222 55.076 54.840 0.023 0.000 0.816 219 L CB 1.086 43.148 42.059 0.006 0.000 1.197 219 L HN 0.699 nan 8.230 nan 0.000 0.427 220 E N 4.143 124.325 120.200 -0.031 0.000 2.109 220 E HA 0.512 4.869 4.350 0.012 0.000 0.278 220 E C -1.618 174.918 176.600 -0.106 0.000 0.954 220 E CA -0.535 55.813 56.400 -0.088 0.000 0.779 220 E CB 1.249 30.849 29.700 -0.168 0.000 1.093 220 E HN 0.543 nan 8.360 nan 0.000 0.401 221 V N 3.816 123.692 119.914 -0.064 0.000 2.447 221 V HA 0.389 4.516 4.120 0.012 0.000 0.292 221 V C 0.622 176.592 176.094 -0.206 0.000 1.021 221 V CA -0.113 62.015 62.300 -0.286 0.000 0.850 221 V CB 1.452 33.035 31.823 -0.400 0.000 1.005 221 V HN 0.975 nan 8.190 nan 0.000 0.426 222 G N 3.667 112.295 108.800 -0.288 0.000 2.305 222 G HA2 0.059 4.026 3.960 0.012 0.000 0.287 222 G HA3 0.059 4.026 3.960 0.012 0.000 0.287 222 G C 1.228 176.269 174.900 0.234 0.000 1.036 222 G CA 0.932 46.089 45.100 0.094 0.000 0.887 222 G HN 2.302 nan 8.290 nan 0.000 0.505 223 G N -1.747 107.134 108.800 0.135 0.000 2.225 223 G HA2 -0.242 3.725 3.960 0.012 0.000 0.254 223 G HA3 -0.242 3.725 3.960 0.012 0.000 0.254 223 G C 0.388 175.420 174.900 0.219 0.000 0.988 223 G CA 0.433 45.650 45.100 0.195 0.000 0.625 223 G HN 1.185 nan 8.290 nan 0.000 0.527 224 I N 2.062 122.692 120.570 0.099 0.000 2.342 224 I HA 0.361 4.539 4.170 0.012 0.000 0.291 224 I C -0.001 176.123 176.117 0.012 0.000 1.010 224 I CA -0.930 60.349 61.300 -0.036 0.000 1.308 224 I CB 0.700 38.535 38.000 -0.276 0.000 1.400 224 I HN 0.046 nan 8.210 nan 0.000 0.488 225 H N 6.540 125.468 119.070 -0.237 0.000 2.690 225 H HA 0.281 4.844 4.556 0.012 0.000 0.289 225 H C -0.879 174.339 175.328 -0.183 0.000 1.089 225 H CA -0.351 55.619 56.048 -0.129 0.000 1.299 225 H CB -0.001 29.711 29.762 -0.084 0.000 1.405 225 H HN 0.283 nan 8.280 nan 0.000 0.463 226 Y N 3.359 123.724 120.300 0.109 0.000 2.714 226 Y HA 0.031 4.589 4.550 0.013 0.000 0.333 226 Y C 1.657 177.649 175.900 0.153 0.000 1.220 226 Y CA -0.656 57.517 58.100 0.123 0.000 1.513 226 Y CB 0.045 38.566 38.460 0.101 0.000 1.435 226 Y HN 0.689 nan 8.280 nan 0.000 0.489 227 N N 1.256 120.100 118.700 0.240 0.000 2.289 227 N HA -0.118 4.630 4.740 0.012 0.000 0.184 227 N C 0.347 175.995 175.510 0.230 0.000 1.016 227 N CA 0.790 53.968 53.050 0.214 0.000 0.872 227 N CB 0.296 38.874 38.487 0.152 0.000 0.973 227 N HN 0.407 nan 8.380 nan 0.000 0.433 228 A N 0.166 123.145 122.820 0.264 0.000 2.328 228 A HA 0.728 5.055 4.320 0.012 0.000 0.318 228 A C -0.405 177.439 177.584 0.433 0.000 1.347 228 A CA -0.412 51.796 52.037 0.284 0.000 0.842 228 A CB 0.792 19.890 19.000 0.163 0.000 1.148 228 A HN 0.426 nan 8.150 nan 0.000 0.499 229 A N 4.131 127.163 122.820 0.353 0.000 3.044 229 A HA 0.631 4.959 4.320 0.012 0.000 0.289 229 A C -3.224 174.502 177.584 0.237 0.000 1.236 229 A CA -0.914 51.302 52.037 0.298 0.000 0.871 229 A CB 0.340 19.504 19.000 0.272 0.000 1.424 229 A HN 0.468 nan 8.150 nan 0.000 0.564 230 P HA 0.475 nan 4.420 nan 0.000 0.268 230 P C -0.526 176.726 177.300 -0.079 0.000 1.205 230 P CA 0.308 63.329 63.100 -0.132 0.000 0.771 230 P CB 0.137 31.669 31.700 -0.280 0.000 0.858 231 F N 0.200 120.017 119.950 -0.222 0.000 2.629 231 F HA 0.754 5.288 4.527 0.011 0.000 0.316 231 F C -0.782 174.873 175.800 -0.242 0.000 1.081 231 F CA -1.066 56.806 58.000 -0.213 0.000 0.954 231 F CB 1.775 40.545 39.000 -0.385 0.000 1.337 231 F HN 0.323 nan 8.300 nan 0.000 0.474 232 N N -0.147 118.579 118.700 0.042 0.000 2.598 232 N HA 0.638 5.386 4.740 0.012 0.000 0.263 232 N C -1.464 173.936 175.510 -0.183 0.000 1.254 232 N CA -0.439 52.559 53.050 -0.087 0.000 0.863 232 N CB 1.845 40.335 38.487 0.004 0.000 1.586 232 N HN 1.148 nan 8.380 nan 0.000 0.491 233 G N -0.624 108.027 108.800 -0.248 0.000 3.166 233 G HA2 0.698 4.666 3.960 0.012 0.000 0.267 233 G HA3 0.698 4.666 3.960 0.012 0.000 0.267 233 G C -1.656 173.119 174.900 -0.208 0.000 1.256 233 G CA -0.899 43.964 45.100 -0.394 0.000 0.859 233 G HN 0.674 nan 8.290 nan 0.000 0.590 234 W N -1.565 119.714 121.300 -0.035 0.000 2.576 234 W HA 0.799 5.465 4.660 0.009 0.000 0.360 234 W C -0.838 175.669 176.519 -0.020 0.000 1.109 234 W CA -1.999 55.337 57.345 -0.015 0.000 1.237 234 W CB 0.343 29.820 29.460 0.028 0.000 1.369 234 W HN 0.463 nan 8.180 nan 0.000 0.609 235 Y N 1.834 122.313 120.300 0.298 0.000 2.357 235 Y HA 0.212 4.770 4.550 0.013 0.000 0.340 235 Y C 0.734 176.723 175.900 0.148 0.000 1.260 235 Y CA -0.659 57.511 58.100 0.117 0.000 1.425 235 Y CB 1.141 39.579 38.460 -0.037 0.000 1.326 235 Y HN 0.375 nan 8.280 nan 0.000 0.580 236 M N 2.407 122.184 119.600 0.294 0.000 2.114 236 M HA 0.333 4.821 4.480 0.012 0.000 0.332 236 M C 0.971 177.288 176.300 0.028 0.000 1.014 236 M CA -0.144 55.257 55.300 0.168 0.000 0.956 236 M CB 1.221 33.896 32.600 0.125 0.000 1.551 236 M HN 0.864 nan 8.290 nan 0.000 0.427 237 G N 2.199 110.974 108.800 -0.041 0.000 2.663 237 G HA2 -0.392 3.576 3.960 0.012 0.000 0.222 237 G HA3 -0.392 3.576 3.960 0.012 0.000 0.222 237 G C 1.169 175.951 174.900 -0.196 0.000 1.146 237 G CA 2.139 47.142 45.100 -0.162 0.000 0.764 237 G HN 0.894 nan 8.290 nan 0.000 0.608 238 T N -0.673 113.795 114.554 -0.142 0.000 2.737 238 T HA -0.137 4.220 4.350 0.012 0.000 0.269 238 T C 1.974 176.538 174.700 -0.228 0.000 1.040 238 T CA 1.821 63.792 62.100 -0.216 0.000 1.142 238 T CB -0.467 68.224 68.868 -0.295 0.000 0.861 238 T HN 0.572 nan 8.240 nan 0.000 0.456 239 E N 0.825 120.913 120.200 -0.187 0.000 2.160 239 E HA -0.065 4.292 4.350 0.012 0.000 0.195 239 E C 2.072 178.443 176.600 -0.382 0.000 0.991 239 E CA 1.376 57.668 56.400 -0.180 0.000 0.810 239 E CB -0.341 29.377 29.700 0.030 0.000 0.742 239 E HN 0.645 nan 8.360 nan 0.000 0.466 240 I N -0.433 119.806 120.570 -0.553 0.000 2.512 240 I HA -0.003 4.175 4.170 0.012 0.000 0.247 240 I C 2.435 178.251 176.117 -0.502 0.000 1.094 240 I CA 0.836 61.664 61.300 -0.787 0.000 1.427 240 I CB -0.206 37.217 38.000 -0.962 0.000 1.149 240 I HN 0.056 nan 8.210 nan 0.000 0.438 241 G N 0.107 108.708 108.800 -0.332 0.000 2.712 241 G HA2 0.128 4.095 3.960 0.012 0.000 0.212 241 G HA3 0.128 4.095 3.960 0.012 0.000 0.212 241 G C 1.430 176.241 174.900 -0.148 0.000 1.142 241 G CA 0.752 45.740 45.100 -0.187 0.000 0.789 241 G HN 0.442 nan 8.290 nan 0.000 0.535 242 A N -0.732 121.976 122.820 -0.188 0.000 2.324 242 A HA 0.455 4.782 4.320 0.012 0.000 0.220 242 A C 2.224 179.715 177.584 -0.155 0.000 1.209 242 A CA 0.192 52.133 52.037 -0.161 0.000 0.918 242 A CB 0.321 19.204 19.000 -0.195 0.000 0.959 242 A HN 0.121 nan 8.150 nan 0.000 0.507 243 R N -0.466 119.925 120.500 -0.182 0.000 2.502 243 R HA 0.165 4.512 4.340 0.012 0.000 0.174 243 R C 1.138 177.360 176.300 -0.129 0.000 1.201 243 R CA 0.666 56.675 56.100 -0.151 0.000 1.151 243 R CB -0.998 29.204 30.300 -0.162 0.000 1.202 243 R HN 0.340 nan 8.270 nan 0.000 0.509 244 N N 1.569 120.131 118.700 -0.231 0.000 2.104 244 N HA -0.088 4.659 4.740 0.012 0.000 0.190 244 N C 1.730 177.180 175.510 -0.100 0.000 1.024 244 N CA 1.239 54.136 53.050 -0.255 0.000 0.853 244 N CB -0.038 37.940 38.487 -0.848 0.000 1.008 244 N HN 0.176 nan 8.380 nan 0.000 0.424 245 L N -0.902 120.217 121.223 -0.174 0.000 2.616 245 L HA 0.309 4.657 4.340 0.012 0.000 0.229 245 L C 1.747 178.653 176.870 0.060 0.000 1.110 245 L CA 0.038 54.874 54.840 -0.006 0.000 0.884 245 L CB 0.136 42.152 42.059 -0.071 0.000 1.115 245 L HN 0.066 nan 8.230 nan 0.000 0.481 246 A N -1.248 121.574 122.820 0.003 0.000 1.963 246 A HA 0.077 4.404 4.320 0.012 0.000 0.207 246 A C 0.481 178.071 177.584 0.011 0.000 1.243 246 A CA -0.051 51.990 52.037 0.007 0.000 0.728 246 A CB 0.060 19.037 19.000 -0.038 0.000 0.895 246 A HN 0.171 nan 8.150 nan 0.000 0.467 247 D N 1.192 121.589 120.400 -0.004 0.000 2.571 247 D HA 0.049 4.697 4.640 0.012 0.000 0.231 247 D C 0.813 177.122 176.300 0.015 0.000 1.133 247 D CA 0.386 54.382 54.000 -0.007 0.000 0.862 247 D CB 0.467 41.258 40.800 -0.015 0.000 1.179 247 D HN 0.454 nan 8.370 nan 0.000 0.474 248 E N 1.260 121.464 120.200 0.005 0.000 2.153 248 E HA -0.188 4.170 4.350 0.012 0.000 0.194 248 E C 1.148 177.750 176.600 0.004 0.000 0.988 248 E CA 0.899 57.307 56.400 0.013 0.000 0.811 248 E CB 0.132 29.838 29.700 0.009 0.000 0.746 248 E HN 0.343 nan 8.360 nan 0.000 0.466 249 K N -0.013 120.385 120.400 -0.003 0.000 2.487 249 K HA 0.044 4.371 4.320 0.012 0.000 0.192 249 K C 1.123 177.715 176.600 -0.014 0.000 1.027 249 K CA 0.056 56.336 56.287 -0.011 0.000 1.054 249 K CB 0.411 32.903 32.500 -0.012 0.000 0.824 249 K HN -0.071 nan 8.250 nan 0.000 0.510 250 R N -0.667 119.838 120.500 0.008 0.000 2.471 250 R HA 0.146 4.494 4.340 0.012 0.000 0.113 250 R C 1.498 177.782 176.300 -0.027 0.000 1.392 250 R CA 0.029 56.148 56.100 0.032 0.000 1.211 250 R CB -1.047 29.333 30.300 0.133 0.000 1.102 250 R HN -0.011 nan 8.270 nan 0.000 0.430 251 Y N 1.407 121.752 120.300 0.075 0.000 2.509 251 Y HA -0.063 4.494 4.550 0.012 0.000 0.293 251 Y C 0.145 176.077 175.900 0.053 0.000 1.133 251 Y CA 0.918 59.066 58.100 0.080 0.000 1.283 251 Y CB -0.225 38.318 38.460 0.139 0.000 1.001 251 Y HN 0.478 nan 8.280 nan 0.000 0.555 252 D N 0.565 121.052 120.400 0.144 0.000 2.735 252 D HA -0.194 4.453 4.640 0.012 0.000 0.235 252 D C 0.386 176.755 176.300 0.116 0.000 1.175 252 D CA 0.424 54.483 54.000 0.098 0.000 0.683 252 D CB -0.472 40.362 40.800 0.058 0.000 1.008 252 D HN 0.167 nan 8.370 nan 0.000 0.416 253 K N 0.570 121.048 120.400 0.130 0.000 2.374 253 K HA 0.164 4.492 4.320 0.012 0.000 0.196 253 K C 1.987 178.651 176.600 0.107 0.000 1.023 253 K CA -0.266 56.090 56.287 0.114 0.000 1.103 253 K CB 0.191 32.762 32.500 0.119 0.000 0.848 253 K HN 0.430 nan 8.250 nan 0.000 0.528 254 L N 0.659 121.960 121.223 0.131 0.000 2.012 254 L HA -0.203 4.144 4.340 0.012 0.000 0.210 254 L C 2.368 179.412 176.870 0.289 0.000 1.073 254 L CA 1.559 56.514 54.840 0.191 0.000 0.748 254 L CB -0.396 41.758 42.059 0.159 0.000 0.891 254 L HN 0.166 nan 8.230 nan 0.000 0.431 255 K N 0.111 120.676 120.400 0.274 0.000 2.097 255 K HA -0.173 4.154 4.320 0.012 0.000 0.206 255 K C 2.136 178.744 176.600 0.012 0.000 1.049 255 K CA 1.293 57.658 56.287 0.130 0.000 0.933 255 K CB 0.083 32.612 32.500 0.049 0.000 0.717 255 K HN 0.218 nan 8.250 nan 0.000 0.442 256 K N -0.038 120.375 120.400 0.021 0.000 2.155 256 K HA -0.044 4.284 4.320 0.012 0.000 0.203 256 K C 1.849 178.409 176.600 -0.067 0.000 1.052 256 K CA 0.692 56.960 56.287 -0.032 0.000 0.948 256 K CB 0.231 32.717 32.500 -0.024 0.000 0.728 256 K HN -0.055 nan 8.250 nan 0.000 0.448 257 V N 1.248 121.143 119.914 -0.030 0.000 2.358 257 V HA -0.209 3.919 4.120 0.012 0.000 0.246 257 V C 2.279 178.386 176.094 0.021 0.000 1.047 257 V CA 1.967 64.233 62.300 -0.057 0.000 1.035 257 V CB -0.511 31.355 31.823 0.072 0.000 0.658 257 V HN 0.318 nan 8.190 nan 0.000 0.452 258 A N -0.791 122.078 122.820 0.082 0.000 1.972 258 A HA -0.231 4.096 4.320 0.012 0.000 0.219 258 A C 2.539 180.116 177.584 -0.012 0.000 1.169 258 A CA 2.181 54.268 52.037 0.082 0.000 0.635 258 A CB -0.653 18.413 19.000 0.109 0.000 0.810 258 A HN 0.470 nan 8.150 nan 0.000 0.446 259 S N -0.463 115.204 115.700 -0.055 0.000 2.368 259 S HA -0.123 4.354 4.470 0.012 0.000 0.224 259 S C 1.958 176.521 174.600 -0.061 0.000 1.029 259 S CA 1.782 59.937 58.200 -0.074 0.000 0.988 259 S CB -0.590 62.558 63.200 -0.086 0.000 0.838 259 S HN 0.910 nan 8.310 nan 0.000 0.462 260 V N 1.262 121.130 119.914 -0.077 0.000 3.041 260 V HA 0.144 4.272 4.120 0.012 0.000 0.260 260 V C 1.883 177.963 176.094 -0.023 0.000 1.105 260 V CA 1.325 63.581 62.300 -0.073 0.000 1.125 260 V CB -1.098 30.632 31.823 -0.155 0.000 0.730 260 V HN 0.713 nan 8.190 nan 0.000 0.479 261 I N -1.545 119.027 120.570 0.003 0.000 3.793 261 I HA 0.612 4.789 4.170 0.012 0.000 0.315 261 I C 1.467 177.587 176.117 0.006 0.000 1.275 261 I CA 0.665 61.977 61.300 0.021 0.000 1.214 261 I CB -0.233 37.805 38.000 0.063 0.000 1.018 261 I HN 0.387 nan 8.210 nan 0.000 0.439 262 G N 2.857 111.654 108.800 -0.004 0.000 2.132 262 G HA2 -0.231 3.736 3.960 0.012 0.000 0.228 262 G HA3 -0.231 3.736 3.960 0.012 0.000 0.228 262 G C 0.084 174.983 174.900 -0.001 0.000 1.000 262 G CA 0.338 45.433 45.100 -0.008 0.000 0.693 262 G HN 0.747 nan 8.290 nan 0.000 0.515 263 I N -2.200 118.373 120.570 0.005 0.000 2.693 263 I HA 0.870 5.048 4.170 0.012 0.000 0.303 263 I C 0.346 176.432 176.117 -0.052 0.000 1.025 263 I CA -0.998 60.310 61.300 0.014 0.000 1.086 263 I CB 2.068 40.115 38.000 0.078 0.000 1.268 263 I HN 0.087 nan 8.210 nan 0.000 0.440 264 S N 1.385 117.044 115.700 -0.067 0.000 2.601 264 S HA 0.322 4.800 4.470 0.012 0.000 0.271 264 S C 0.801 175.154 174.600 -0.412 0.000 1.305 264 S CA 0.117 58.202 58.200 -0.191 0.000 1.022 264 S CB 0.674 63.797 63.200 -0.128 0.000 0.940 264 S HN 0.865 nan 8.310 nan 0.000 0.525 265 T N 1.253 115.390 114.554 -0.695 0.000 3.215 265 T HA 0.292 4.650 4.350 0.012 0.000 0.271 265 T C 0.805 174.936 174.700 -0.948 0.000 1.012 265 T CA -0.490 60.736 62.100 -1.457 0.000 0.899 265 T CB -0.263 67.677 68.868 -1.546 0.000 1.089 265 T HN 0.459 nan 8.240 nan 0.000 0.552 266 N N 1.510 119.810 118.700 -0.667 0.000 2.109 266 N HA 0.066 4.814 4.740 0.012 0.000 0.188 266 N C -0.516 174.595 175.510 -0.667 0.000 1.034 266 N CA 1.052 53.631 53.050 -0.785 0.000 0.846 266 N CB -0.160 37.565 38.487 -1.269 0.000 1.010 266 N HN 0.586 nan 8.380 nan 0.000 0.425 267 Y N 0.314 120.675 120.300 0.103 0.000 2.364 267 Y HA 0.437 4.995 4.550 0.012 0.000 0.340 267 Y C 1.032 177.123 175.900 0.318 0.000 0.975 267 Y CA -1.118 57.090 58.100 0.180 0.000 1.089 267 Y CB 0.875 39.399 38.460 0.106 0.000 1.192 267 Y HN -0.176 nan 8.280 nan 0.000 0.454 268 N N 0.595 119.515 118.700 0.368 0.000 2.149 268 N HA -0.161 4.587 4.740 0.012 0.000 0.188 268 N C 1.812 177.416 175.510 0.157 0.000 1.019 268 N CA 2.056 55.235 53.050 0.214 0.000 0.857 268 N CB -0.441 38.119 38.487 0.122 0.000 0.997 268 N HN 0.892 nan 8.380 nan 0.000 0.426 269 T N -1.323 113.340 114.554 0.180 0.000 2.946 269 T HA -0.098 4.260 4.350 0.012 0.000 0.271 269 T C 1.067 175.846 174.700 0.131 0.000 1.104 269 T CA 1.101 63.272 62.100 0.119 0.000 1.114 269 T CB -0.097 68.821 68.868 0.083 0.000 0.867 269 T HN -0.029 nan 8.240 nan 0.000 0.513 270 D N 1.112 121.643 120.400 0.218 0.000 2.355 270 D HA 0.176 4.824 4.640 0.012 0.000 0.218 270 D C 1.109 177.510 176.300 0.170 0.000 1.004 270 D CA 0.011 54.140 54.000 0.215 0.000 0.880 270 D CB -0.292 40.696 40.800 0.313 0.000 0.911 270 D HN 0.443 nan 8.370 nan 0.000 0.528 271 L N 0.793 122.081 121.223 0.109 0.000 3.678 271 L HA -0.205 4.142 4.340 0.012 0.000 0.425 271 L C 1.551 178.421 176.870 0.000 0.000 1.240 271 L CA -0.192 54.642 54.840 -0.010 0.000 0.876 271 L CB -1.572 40.488 42.059 0.001 0.000 1.766 271 L HN 0.421 nan 8.230 nan 0.000 0.917 272 W N -0.198 121.123 121.300 0.035 0.000 2.363 272 W HA -0.141 4.526 4.660 0.012 0.000 0.296 272 W C 1.716 178.249 176.519 0.022 0.000 1.212 272 W CA 1.219 58.580 57.345 0.027 0.000 1.260 272 W CB -0.643 28.826 29.460 0.015 0.000 1.131 272 W HN 0.288 nan 8.180 nan 0.000 0.530 273 K N 1.117 121.033 120.400 -0.807 0.000 2.057 273 K HA -0.172 4.156 4.320 0.012 0.000 0.207 273 K C 1.539 177.991 176.600 -0.246 0.000 1.049 273 K CA 2.441 58.321 56.287 -0.679 0.000 0.931 273 K CB -0.325 31.649 32.500 -0.876 0.000 0.714 273 K HN 0.075 nan 8.250 nan 0.000 0.440 274 D N 0.339 120.620 120.400 -0.198 0.000 2.117 274 D HA -0.186 4.461 4.640 0.012 0.000 0.197 274 D C 1.949 178.242 176.300 -0.012 0.000 0.987 274 D CA 0.986 54.933 54.000 -0.088 0.000 0.829 274 D CB -0.025 40.731 40.800 -0.073 0.000 0.961 274 D HN 0.185 nan 8.370 nan 0.000 0.460 275 Q N 0.093 119.910 119.800 0.028 0.000 2.119 275 Q HA -0.118 4.229 4.340 0.012 0.000 0.201 275 Q C 2.082 178.144 176.000 0.103 0.000 0.972 275 Q CA 1.304 57.152 55.803 0.075 0.000 0.847 275 Q CB -0.083 28.718 28.738 0.104 0.000 0.903 275 Q HN 0.309 nan 8.270 nan 0.000 0.433 276 A N 0.540 123.433 122.820 0.122 0.000 1.902 276 A HA -0.168 4.159 4.320 0.012 0.000 0.217 276 A C 2.005 179.662 177.584 0.122 0.000 1.181 276 A CA 1.116 53.248 52.037 0.159 0.000 0.623 276 A CB -0.716 18.405 19.000 0.202 0.000 0.818 276 A HN 0.432 nan 8.150 nan 0.000 0.443 277 L N -0.587 120.668 121.223 0.053 0.000 2.042 277 L HA -0.185 4.162 4.340 0.012 0.000 0.210 277 L C 2.558 179.453 176.870 0.041 0.000 1.076 277 L CA 1.180 56.034 54.840 0.024 0.000 0.749 277 L CB -0.501 41.537 42.059 -0.035 0.000 0.893 277 L HN 0.259 nan 8.230 nan 0.000 0.432 278 V N -0.513 119.433 119.914 0.054 0.000 2.295 278 V HA -0.234 3.893 4.120 0.012 0.000 0.246 278 V C 2.520 178.664 176.094 0.083 0.000 1.049 278 V CA 1.650 63.990 62.300 0.066 0.000 1.024 278 V CB -0.455 31.409 31.823 0.068 0.000 0.648 278 V HN 0.437 nan 8.190 nan 0.000 0.447 279 E N -0.148 120.128 120.200 0.127 0.000 2.106 279 E HA -0.186 4.171 4.350 0.012 0.000 0.192 279 E C 2.099 178.782 176.600 0.138 0.000 0.984 279 E CA 0.979 57.489 56.400 0.184 0.000 0.806 279 E CB -0.478 29.363 29.700 0.234 0.000 0.750 279 E HN 0.464 nan 8.360 nan 0.000 0.458 280 L N 1.953 123.296 121.223 0.201 0.000 2.056 280 L HA -0.091 4.256 4.340 0.012 0.000 0.207 280 L C 1.639 178.541 176.870 0.054 0.000 1.078 280 L CA 1.640 56.619 54.840 0.232 0.000 0.749 280 L CB -0.544 41.660 42.059 0.242 0.000 0.901 280 L HN 0.004 nan 8.230 nan 0.000 0.433 281 N N -0.315 118.397 118.700 0.020 0.000 2.244 281 N HA -0.168 4.579 4.740 0.012 0.000 0.183 281 N C 1.738 177.228 175.510 -0.034 0.000 1.016 281 N CA 1.185 54.223 53.050 -0.021 0.000 0.866 281 N CB -0.002 38.480 38.487 -0.009 0.000 0.980 281 N HN 0.462 nan 8.380 nan 0.000 0.430 282 K N 1.004 121.373 120.400 -0.053 0.000 2.057 282 K HA 0.017 4.344 4.320 0.012 0.000 0.206 282 K C 2.143 178.628 176.600 -0.192 0.000 1.050 282 K CA 1.051 57.266 56.287 -0.120 0.000 0.935 282 K CB -0.066 32.323 32.500 -0.184 0.000 0.715 282 K HN 0.077 nan 8.250 nan 0.000 0.439 283 A N 0.940 123.595 122.820 -0.275 0.000 1.933 283 A HA -0.135 4.192 4.320 0.012 0.000 0.218 283 A C 2.336 179.898 177.584 -0.038 0.000 1.175 283 A CA 1.441 53.305 52.037 -0.288 0.000 0.628 283 A CB -0.664 17.982 19.000 -0.589 0.000 0.814 283 A HN 0.074 nan 8.150 nan 0.000 0.444 284 V N -0.013 119.884 119.914 -0.029 0.000 2.295 284 V HA -0.253 3.874 4.120 0.012 0.000 0.246 284 V C 2.572 178.675 176.094 0.015 0.000 1.049 284 V CA 2.007 64.306 62.300 -0.003 0.000 1.024 284 V CB -0.705 31.039 31.823 -0.131 0.000 0.648 284 V HN 0.576 nan 8.190 nan 0.000 0.447 285 L N -1.283 119.930 121.223 -0.017 0.000 2.056 285 L HA -0.199 4.148 4.340 0.012 0.000 0.207 285 L C 2.494 179.406 176.870 0.069 0.000 1.078 285 L CA 2.014 56.858 54.840 0.007 0.000 0.749 285 L CB -0.698 41.363 42.059 0.004 0.000 0.901 285 L HN 0.455 nan 8.230 nan 0.000 0.433 286 Y N 0.382 120.644 120.300 -0.063 0.000 2.200 286 Y HA -0.231 4.328 4.550 0.014 0.000 0.290 286 Y C 2.706 178.600 175.900 -0.010 0.000 1.137 286 Y CA 1.672 59.732 58.100 -0.067 0.000 1.163 286 Y CB -0.246 38.121 38.460 -0.153 0.000 0.988 286 Y HN 0.045 nan 8.280 nan 0.000 0.518 287 S N -0.240 115.448 115.700 -0.018 0.000 2.356 287 S HA -0.209 4.268 4.470 0.012 0.000 0.223 287 S C 1.715 176.284 174.600 -0.052 0.000 1.032 287 S CA 1.640 59.794 58.200 -0.076 0.000 1.005 287 S CB -0.769 62.490 63.200 0.098 0.000 0.867 287 S HN 0.561 nan 8.310 nan 0.000 0.449 288 Y N 1.795 122.032 120.300 -0.104 0.000 2.181 288 Y HA -0.094 4.464 4.550 0.012 0.000 0.288 288 Y C 2.438 178.277 175.900 -0.102 0.000 1.146 288 Y CA 1.370 59.428 58.100 -0.070 0.000 1.164 288 Y CB -0.394 38.053 38.460 -0.023 0.000 0.982 288 Y HN 0.113 nan 8.280 nan 0.000 0.515 289 K N 0.969 121.384 120.400 0.026 0.000 2.057 289 K HA -0.164 4.163 4.320 0.012 0.000 0.206 289 K C 2.081 178.599 176.600 -0.137 0.000 1.050 289 K CA 1.571 57.825 56.287 -0.056 0.000 0.935 289 K CB -0.240 32.226 32.500 -0.057 0.000 0.715 289 K HN 0.101 nan 8.250 nan 0.000 0.439 290 K N 0.323 120.571 120.400 -0.254 0.000 2.057 290 K HA -0.173 4.155 4.320 0.012 0.000 0.207 290 K C 1.961 178.448 176.600 -0.187 0.000 1.049 290 K CA 1.659 57.769 56.287 -0.295 0.000 0.931 290 K CB -0.031 32.155 32.500 -0.523 0.000 0.714 290 K HN 0.323 nan 8.250 nan 0.000 0.440 291 Q N -0.491 119.205 119.800 -0.175 0.000 2.444 291 Q HA 0.006 4.353 4.340 0.012 0.000 0.206 291 Q C 0.210 176.142 176.000 -0.112 0.000 0.948 291 Q CA 0.552 56.269 55.803 -0.144 0.000 0.946 291 Q CB 0.180 28.812 28.738 -0.177 0.000 1.027 291 Q HN 0.595 nan 8.270 nan 0.000 0.513 292 G N 0.250 108.991 108.800 -0.098 0.000 2.176 292 G HA2 -0.229 3.739 3.960 0.012 0.000 0.252 292 G HA3 -0.229 3.739 3.960 0.012 0.000 0.252 292 G C -0.231 174.634 174.900 -0.058 0.000 1.024 292 G CA 0.345 45.401 45.100 -0.074 0.000 0.755 292 G HN 0.240 nan 8.290 nan 0.000 0.507 293 V N 0.979 120.866 119.914 -0.045 0.000 2.398 293 V HA 0.550 4.678 4.120 0.012 0.000 0.286 293 V C 1.001 177.149 176.094 0.090 0.000 1.026 293 V CA -0.336 61.971 62.300 0.013 0.000 0.868 293 V CB 1.678 33.481 31.823 -0.034 0.000 0.982 293 V HN 0.405 nan 8.190 nan 0.000 0.443 294 S N 5.188 120.909 115.700 0.035 0.000 2.552 294 S HA 0.459 4.936 4.470 0.012 0.000 0.289 294 S C -0.224 174.409 174.600 0.054 0.000 1.304 294 S CA 0.308 58.461 58.200 -0.079 0.000 1.063 294 S CB 0.127 63.175 63.200 -0.253 0.000 0.848 294 S HN 0.641 nan 8.310 nan 0.000 0.499 295 I N 2.197 122.724 120.570 -0.073 0.000 2.882 295 I HA 0.563 4.740 4.170 0.012 0.000 0.298 295 I C -1.614 174.487 176.117 -0.026 0.000 1.462 295 I CA -0.643 60.679 61.300 0.037 0.000 1.000 295 I CB 1.764 39.760 38.000 -0.008 0.000 1.340 295 I HN 0.454 nan 8.210 nan 0.000 0.462 296 V N 6.041 126.034 119.914 0.130 0.000 2.709 296 V HA 0.470 4.597 4.120 0.012 0.000 0.308 296 V C -1.046 175.127 176.094 0.131 0.000 1.062 296 V CA -0.432 61.953 62.300 0.142 0.000 0.901 296 V CB 2.030 34.046 31.823 0.321 0.000 1.003 296 V HN 0.823 nan 8.190 nan 0.000 0.425 297 D N 5.321 125.776 120.400 0.091 0.000 2.358 297 D HA 0.076 4.724 4.640 0.012 0.000 0.244 297 D C 0.895 177.225 176.300 0.050 0.000 1.163 297 D CA -0.088 53.954 54.000 0.070 0.000 0.945 297 D CB 0.719 41.540 40.800 0.035 0.000 1.152 297 D HN 0.817 nan 8.370 nan 0.000 0.451 298 H N 0.456 119.458 119.070 -0.114 0.000 2.457 298 H HA -0.096 4.467 4.556 0.012 0.000 0.294 298 H C 1.078 176.304 175.328 -0.171 0.000 1.064 298 H CA 1.236 57.175 56.048 -0.181 0.000 1.330 298 H CB -0.808 28.791 29.762 -0.272 0.000 1.395 298 H HN 0.576 nan 8.280 nan 0.000 0.541 299 H N 0.863 119.802 119.070 -0.217 0.000 2.333 299 H HA -0.021 4.542 4.556 0.012 0.000 0.302 299 H C 2.159 177.511 175.328 0.040 0.000 1.075 299 H CA 1.999 57.996 56.048 -0.084 0.000 1.348 299 H CB -0.082 29.587 29.762 -0.155 0.000 1.393 299 H HN 0.267 nan 8.280 nan 0.000 0.509 300 T N 0.524 115.170 114.554 0.154 0.000 2.788 300 T HA -0.165 4.192 4.350 0.012 0.000 0.268 300 T C 2.345 177.169 174.700 0.206 0.000 1.044 300 T CA 1.118 63.314 62.100 0.161 0.000 1.139 300 T CB -0.458 68.493 68.868 0.139 0.000 0.867 300 T HN 0.495 nan 8.240 nan 0.000 0.454 301 A N 1.372 124.315 122.820 0.204 0.000 1.902 301 A HA 0.169 4.496 4.320 0.012 0.000 0.217 301 A C 2.618 180.357 177.584 0.258 0.000 1.181 301 A CA 1.781 53.966 52.037 0.247 0.000 0.623 301 A CB -1.009 18.113 19.000 0.203 0.000 0.818 301 A HN 0.509 nan 8.150 nan 0.000 0.443 302 A N -1.085 121.878 122.820 0.238 0.000 1.929 302 A HA -0.030 4.298 4.320 0.012 0.000 0.216 302 A C 2.441 180.272 177.584 0.411 0.000 1.176 302 A CA 1.931 54.176 52.037 0.348 0.000 0.628 302 A CB -0.836 18.345 19.000 0.302 0.000 0.816 302 A HN 0.523 nan 8.150 nan 0.000 0.444 303 S N -0.654 115.210 115.700 0.274 0.000 2.368 303 S HA -0.230 4.248 4.470 0.012 0.000 0.225 303 S C 2.149 176.844 174.600 0.157 0.000 1.030 303 S CA 1.772 60.079 58.200 0.179 0.000 0.999 303 S CB -0.339 62.947 63.200 0.142 0.000 0.844 303 S HN 0.681 nan 8.310 nan 0.000 0.459 304 Q N -0.830 119.093 119.800 0.205 0.000 2.124 304 Q HA -0.073 4.274 4.340 0.012 0.000 0.202 304 Q C 1.816 177.922 176.000 0.177 0.000 0.977 304 Q CA 1.612 57.510 55.803 0.159 0.000 0.850 304 Q CB -0.286 28.583 28.738 0.218 0.000 0.901 304 Q HN 0.656 nan 8.270 nan 0.000 0.429 305 F N 1.615 121.649 119.950 0.140 0.000 2.293 305 F HA -0.126 4.408 4.527 0.012 0.000 0.300 305 F C 2.075 178.043 175.800 0.279 0.000 1.086 305 F CA 1.179 59.303 58.000 0.206 0.000 1.375 305 F CB 0.053 39.182 39.000 0.215 0.000 1.045 305 F HN -0.140 nan 8.300 nan 0.000 0.516 306 K N 0.274 120.750 120.400 0.127 0.000 2.057 306 K HA -0.217 4.110 4.320 0.012 0.000 0.206 306 K C 2.391 178.904 176.600 -0.144 0.000 1.050 306 K CA 1.297 57.469 56.287 -0.192 0.000 0.935 306 K CB -0.225 31.973 32.500 -0.504 0.000 0.715 306 K HN 0.196 nan 8.250 nan 0.000 0.439 307 R N -0.339 120.121 120.500 -0.066 0.000 2.152 307 R HA -0.134 4.213 4.340 0.012 0.000 0.232 307 R C 2.138 178.401 176.300 -0.061 0.000 1.117 307 R CA 1.186 57.251 56.100 -0.058 0.000 0.981 307 R CB -0.291 29.994 30.300 -0.026 0.000 0.870 307 R HN 0.186 nan 8.270 nan 0.000 0.451 308 F N 1.501 121.318 119.950 -0.222 0.000 2.146 308 F HA -0.081 4.453 4.527 0.013 0.000 0.298 308 F C 1.606 177.247 175.800 -0.265 0.000 1.096 308 F CA 1.613 59.466 58.000 -0.244 0.000 1.275 308 F CB -0.126 38.693 39.000 -0.302 0.000 1.008 308 F HN 0.033 nan 8.300 nan 0.000 0.480 309 E N 0.116 120.041 120.200 -0.458 0.000 2.118 309 E HA -0.242 4.116 4.350 0.012 0.000 0.195 309 E C 2.041 178.450 176.600 -0.319 0.000 0.992 309 E CA 1.757 57.899 56.400 -0.429 0.000 0.804 309 E CB -0.274 29.296 29.700 -0.217 0.000 0.741 309 E HN 0.608 nan 8.360 nan 0.000 0.458 310 E N 0.845 120.907 120.200 -0.230 0.000 2.047 310 E HA -0.190 4.167 4.350 0.012 0.000 0.191 310 E C 2.188 178.685 176.600 -0.172 0.000 0.987 310 E CA 0.843 57.145 56.400 -0.162 0.000 0.799 310 E CB -0.042 29.590 29.700 -0.114 0.000 0.752 310 E HN 0.253 nan 8.360 nan 0.000 0.449 311 Q N 0.430 120.115 119.800 -0.190 0.000 2.124 311 Q HA -0.177 4.170 4.340 0.012 0.000 0.202 311 Q C 1.988 177.862 176.000 -0.210 0.000 0.977 311 Q CA 0.934 56.645 55.803 -0.153 0.000 0.850 311 Q CB 0.090 28.776 28.738 -0.087 0.000 0.901 311 Q HN 0.185 nan 8.270 nan 0.000 0.429 312 E N 0.483 120.449 120.200 -0.390 0.000 2.150 312 E HA -0.183 4.174 4.350 0.012 0.000 0.193 312 E C 1.740 178.204 176.600 -0.226 0.000 0.985 312 E CA 0.895 57.067 56.400 -0.379 0.000 0.814 312 E CB 0.072 29.419 29.700 -0.588 0.000 0.752 312 E HN 0.293 nan 8.360 nan 0.000 0.466 313 E N 1.397 121.479 120.200 -0.197 0.000 2.107 313 E HA -0.145 4.213 4.350 0.012 0.000 0.191 313 E C 1.886 178.428 176.600 -0.097 0.000 0.982 313 E CA 1.086 57.408 56.400 -0.130 0.000 0.809 313 E CB -0.028 29.604 29.700 -0.114 0.000 0.756 313 E HN 0.258 nan 8.360 nan 0.000 0.459 314 E N -0.833 119.309 120.200 -0.096 0.000 2.152 314 E HA -0.076 4.282 4.350 0.012 0.000 0.192 314 E C 1.427 177.996 176.600 -0.051 0.000 0.983 314 E CA 0.830 57.191 56.400 -0.065 0.000 0.818 314 E CB -0.091 29.574 29.700 -0.057 0.000 0.758 314 E HN 0.318 nan 8.360 nan 0.000 0.467 315 A N -0.306 122.477 122.820 -0.061 0.000 2.218 315 A HA 0.251 4.579 4.320 0.012 0.000 0.209 315 A C 1.660 179.217 177.584 -0.046 0.000 1.168 315 A CA 0.898 52.913 52.037 -0.037 0.000 0.804 315 A CB -0.125 18.860 19.000 -0.024 0.000 0.834 315 A HN 0.412 nan 8.150 nan 0.000 0.482 316 G N -0.792 107.971 108.800 -0.062 0.000 2.179 316 G HA2 -0.256 3.711 3.960 0.012 0.000 0.260 316 G HA3 -0.256 3.711 3.960 0.012 0.000 0.260 316 G C 0.306 175.166 174.900 -0.066 0.000 0.977 316 G CA 0.289 45.356 45.100 -0.056 0.000 0.641 316 G HN 0.606 nan 8.290 nan 0.000 0.533 317 R N 0.145 120.589 120.500 -0.092 0.000 2.404 317 R HA 0.495 4.843 4.340 0.012 0.000 0.291 317 R C 0.011 176.246 176.300 -0.109 0.000 1.025 317 R CA -0.695 55.343 56.100 -0.103 0.000 0.991 317 R CB 0.655 30.872 30.300 -0.139 0.000 1.053 317 R HN 0.048 nan 8.270 nan 0.000 0.479 318 K N 1.842 122.195 120.400 -0.079 0.000 2.350 318 K HA 0.080 4.407 4.320 0.012 0.000 0.279 318 K C -0.425 176.137 176.600 -0.062 0.000 1.027 318 K CA -0.217 56.034 56.287 -0.059 0.000 0.969 318 K CB 0.341 32.822 32.500 -0.032 0.000 0.954 318 K HN 0.259 nan 8.250 nan 0.000 0.474 319 L N 2.836 124.034 121.223 -0.043 0.000 2.292 319 L HA 0.424 4.772 4.340 0.012 0.000 0.284 319 L C -0.464 176.467 176.870 0.103 0.000 1.065 319 L CA 0.296 55.139 54.840 0.004 0.000 0.806 319 L CB 1.033 43.091 42.059 -0.002 0.000 1.175 319 L HN 0.817 nan 8.230 nan 0.000 0.431 320 T N 1.569 116.209 114.554 0.144 0.000 2.887 320 T HA 0.966 5.323 4.350 0.012 0.000 0.288 320 T C -0.208 174.625 174.700 0.221 0.000 1.021 320 T CA -0.356 61.839 62.100 0.157 0.000 1.000 320 T CB 1.741 70.654 68.868 0.076 0.000 1.034 320 T HN 1.008 nan 8.240 nan 0.000 0.467 321 G N 0.547 109.479 108.800 0.219 0.000 2.616 321 G HA2 0.466 4.433 3.960 0.012 0.000 0.294 321 G HA3 0.466 4.433 3.960 0.012 0.000 0.294 321 G C -2.156 172.813 174.900 0.115 0.000 1.489 321 G CA -0.764 44.412 45.100 0.126 0.000 0.836 321 G HN 0.748 nan 8.290 nan 0.000 0.527 322 D N 0.472 120.883 120.400 0.018 0.000 2.454 322 D HA 0.171 4.818 4.640 0.012 0.000 0.225 322 D C 0.798 177.181 176.300 0.138 0.000 1.081 322 D CA -0.870 53.192 54.000 0.104 0.000 0.864 322 D CB 0.963 41.781 40.800 0.029 0.000 1.040 322 D HN 0.403 nan 8.370 nan 0.000 0.517 323 W N 3.222 124.554 121.300 0.053 0.000 2.318 323 W HA -0.295 4.372 4.660 0.013 0.000 0.313 323 W C 2.226 178.771 176.519 0.043 0.000 1.221 323 W CA 2.724 60.101 57.345 0.054 0.000 1.266 323 W CB -0.186 29.359 29.460 0.141 0.000 1.150 323 W HN 0.505 nan 8.180 nan 0.000 0.496 324 T N -3.283 111.547 114.554 0.460 0.000 2.897 324 T HA -0.266 4.091 4.350 0.012 0.000 0.271 324 T C 1.302 176.064 174.700 0.104 0.000 1.084 324 T CA 1.524 63.816 62.100 0.321 0.000 1.123 324 T CB -0.752 68.339 68.868 0.370 0.000 0.865 324 T HN 0.328 nan 8.240 nan 0.000 0.496 325 W N 0.129 121.376 121.300 -0.089 0.000 2.915 325 W HA 0.545 5.212 4.660 0.012 0.000 0.276 325 W C 1.945 178.318 176.519 -0.244 0.000 1.215 325 W CA -0.707 56.560 57.345 -0.130 0.000 1.514 325 W CB 0.028 29.439 29.460 -0.081 0.000 1.017 325 W HN 0.171 nan 8.180 nan 0.000 0.598 326 L N 0.618 121.748 121.223 -0.156 0.000 2.179 326 L HA 0.028 4.375 4.340 0.012 0.000 0.208 326 L C 1.025 177.647 176.870 -0.413 0.000 1.096 326 L CA 0.384 54.993 54.840 -0.384 0.000 0.779 326 L CB -0.722 40.965 42.059 -0.619 0.000 0.922 326 L HN -0.155 nan 8.230 nan 0.000 0.443 327 I N -0.999 119.271 120.570 -0.500 0.000 2.556 327 I HA 0.221 4.398 4.170 0.012 0.000 0.284 327 I C -2.067 173.862 176.117 -0.313 0.000 1.114 327 I CA -1.885 59.133 61.300 -0.470 0.000 1.418 327 I CB -0.168 37.405 38.000 -0.712 0.000 1.394 327 I HN -0.166 nan 8.210 nan 0.000 0.552 328 P HA 0.178 nan 4.420 nan 0.000 0.274 328 P C -2.131 175.014 177.300 -0.258 0.000 1.231 328 P CA -1.409 61.544 63.100 -0.245 0.000 0.790 328 P CB 0.277 31.837 31.700 -0.233 0.000 0.951 329 P HA 0.101 nan 4.420 nan 0.000 0.242 329 P C 0.150 177.312 177.300 -0.229 0.000 1.197 329 P CA 0.869 63.830 63.100 -0.231 0.000 0.765 329 P CB 0.385 31.948 31.700 -0.228 0.000 0.936 330 I N -0.305 120.078 120.570 -0.311 0.000 2.478 330 I HA 0.093 4.270 4.170 0.012 0.000 0.287 330 I C 0.311 176.309 176.117 -0.197 0.000 1.042 330 I CA -0.732 60.406 61.300 -0.270 0.000 1.067 330 I CB 1.335 39.112 38.000 -0.372 0.000 1.233 330 I HN -0.172 nan 8.210 nan 0.000 0.431 331 S N 3.637 119.292 115.700 -0.074 0.000 3.631 331 S HA -0.173 4.304 4.470 0.012 0.000 0.366 331 S C 1.521 176.101 174.600 -0.034 0.000 0.993 331 S CA 0.789 58.987 58.200 -0.002 0.000 1.167 331 S CB -1.224 62.077 63.200 0.168 0.000 0.909 331 S HN 1.029 nan 8.310 nan 0.000 0.478 332 G N 0.950 109.677 108.800 -0.122 0.000 2.432 332 G HA2 0.045 4.012 3.960 0.012 0.000 0.219 332 G HA3 0.045 4.012 3.960 0.012 0.000 0.219 332 G C 1.346 176.109 174.900 -0.229 0.000 1.135 332 G CA 0.817 45.845 45.100 -0.121 0.000 0.767 332 G HN 1.007 nan 8.290 nan 0.000 0.550 333 A N 0.570 123.037 122.820 -0.588 0.000 2.168 333 A HA 0.509 4.836 4.320 0.012 0.000 0.215 333 A C 2.444 180.004 177.584 -0.039 0.000 1.152 333 A CA 1.491 53.057 52.037 -0.785 0.000 0.716 333 A CB -0.239 18.206 19.000 -0.924 0.000 0.794 333 A HN 0.626 nan 8.150 nan 0.000 0.465 334 A N -0.214 122.624 122.820 0.030 0.000 2.238 334 A HA 0.310 4.638 4.320 0.012 0.000 0.208 334 A C 1.335 179.057 177.584 0.231 0.000 1.177 334 A CA 1.105 53.233 52.037 0.151 0.000 0.804 334 A CB -0.627 18.482 19.000 0.183 0.000 0.823 334 A HN 0.580 nan 8.150 nan 0.000 0.482 335 T N -3.953 110.743 114.554 0.237 0.000 2.950 335 T HA 0.384 4.741 4.350 0.012 0.000 0.288 335 T C 1.034 175.962 174.700 0.380 0.000 1.035 335 T CA 0.099 62.369 62.100 0.284 0.000 1.028 335 T CB 0.799 69.784 68.868 0.194 0.000 1.109 335 T HN 0.445 nan 8.240 nan 0.000 0.514 336 H N 1.209 120.468 119.070 0.315 0.000 2.491 336 H HA 0.033 4.596 4.556 0.012 0.000 0.290 336 H C 1.651 177.239 175.328 0.435 0.000 1.050 336 H CA 1.103 57.372 56.048 0.368 0.000 1.309 336 H CB -0.448 29.474 29.762 0.266 0.000 1.392 336 H HN 0.668 nan 8.280 nan 0.000 0.554 337 I N 0.266 120.633 120.570 -0.338 0.000 2.208 337 I HA -0.270 3.908 4.170 0.012 0.000 0.245 337 I C 2.520 178.744 176.117 0.178 0.000 1.097 337 I CA 1.633 62.859 61.300 -0.123 0.000 1.363 337 I CB -0.588 37.279 38.000 -0.222 0.000 1.051 337 I HN 0.104 nan 8.210 nan 0.000 0.413 338 F N 1.468 121.407 119.950 -0.018 0.000 2.171 338 F HA -0.233 4.302 4.527 0.012 0.000 0.300 338 F C 2.220 178.148 175.800 0.213 0.000 1.090 338 F CA 1.798 59.846 58.000 0.081 0.000 1.293 338 F CB -0.347 38.564 39.000 -0.148 0.000 1.013 338 F HN 0.132 nan 8.300 nan 0.000 0.486 339 H N -0.319 119.057 119.070 0.511 0.000 2.543 339 H HA 0.165 4.728 4.556 0.012 0.000 0.269 339 H C 0.188 175.639 175.328 0.205 0.000 1.005 339 H CA 0.215 56.469 56.048 0.344 0.000 1.146 339 H CB -0.110 29.843 29.762 0.319 0.000 1.353 339 H HN 0.284 nan 8.280 nan 0.000 0.595 340 R N -0.981 119.684 120.500 0.274 0.000 2.869 340 R HA 0.642 4.989 4.340 0.012 0.000 0.263 340 R C -0.929 175.381 176.300 0.017 0.000 1.066 340 R CA -0.962 55.188 56.100 0.083 0.000 0.960 340 R CB 1.243 31.544 30.300 0.003 0.000 1.221 340 R HN 0.041 nan 8.270 nan 0.000 0.474 341 S N -0.421 115.168 115.700 -0.185 0.000 2.621 341 S HA 0.640 5.118 4.470 0.012 0.000 0.302 341 S C -1.072 173.316 174.600 -0.353 0.000 1.093 341 S CA -0.769 57.342 58.200 -0.149 0.000 1.017 341 S CB 0.865 63.985 63.200 -0.135 0.000 1.077 341 S HN 0.517 nan 8.310 nan 0.000 0.517 342 Y N -0.438 119.954 120.300 0.154 0.000 2.512 342 Y HA 0.455 5.013 4.550 0.013 0.000 0.348 342 Y C -0.503 175.458 175.900 0.101 0.000 0.990 342 Y CA -1.010 57.184 58.100 0.156 0.000 1.033 342 Y CB 1.474 40.071 38.460 0.228 0.000 1.259 342 Y HN 0.717 nan 8.280 nan 0.000 0.461 343 D N 1.417 121.947 120.400 0.217 0.000 2.336 343 D HA 0.036 4.684 4.640 0.012 0.000 0.249 343 D C 0.007 176.389 176.300 0.137 0.000 1.213 343 D CA 0.106 54.184 54.000 0.131 0.000 0.870 343 D CB 0.509 41.358 40.800 0.082 0.000 1.076 343 D HN 0.475 nan 8.370 nan 0.000 0.483 344 N N 2.311 121.077 118.700 0.110 0.000 2.484 344 N HA 0.028 4.775 4.740 0.012 0.000 0.245 344 N C -0.895 174.643 175.510 0.046 0.000 1.184 344 N CA -0.162 52.937 53.050 0.081 0.000 0.884 344 N CB -0.037 38.499 38.487 0.082 0.000 1.182 344 N HN 0.124 nan 8.380 nan 0.000 0.493 345 S N 0.416 116.143 115.700 0.045 0.000 2.565 345 S HA 0.280 4.757 4.470 0.012 0.000 0.274 345 S C 0.249 174.861 174.600 0.020 0.000 1.309 345 S CA -0.508 57.711 58.200 0.032 0.000 1.043 345 S CB 0.895 64.114 63.200 0.031 0.000 0.939 345 S HN 0.142 nan 8.310 nan 0.000 0.504 346 I N 3.658 124.244 120.570 0.027 0.000 2.337 346 I HA 0.264 4.441 4.170 0.012 0.000 0.291 346 I C -0.179 175.962 176.117 0.040 0.000 1.046 346 I CA -0.249 61.066 61.300 0.025 0.000 1.324 346 I CB 0.278 38.330 38.000 0.087 0.000 1.409 346 I HN 0.237 nan 8.210 nan 0.000 0.494 347 V N 7.596 127.516 119.914 0.011 0.000 2.459 347 V HA 0.369 4.496 4.120 0.012 0.000 0.295 347 V C 0.346 176.452 176.094 0.019 0.000 1.029 347 V CA -0.975 61.336 62.300 0.018 0.000 0.874 347 V CB 2.040 33.860 31.823 -0.004 0.000 0.985 347 V HN 0.626 nan 8.190 nan 0.000 0.438 348 K N 5.402 125.837 120.400 0.058 0.000 2.098 348 K HA 0.500 4.828 4.320 0.012 0.000 0.261 348 K C -2.437 174.193 176.600 0.049 0.000 0.987 348 K CA -1.580 54.747 56.287 0.066 0.000 0.916 348 K CB 1.172 33.731 32.500 0.099 0.000 1.039 348 K HN 0.443 nan 8.250 nan 0.000 0.455 349 P HA 0.076 nan 4.420 nan 0.000 0.272 349 P C -0.857 176.346 177.300 -0.161 0.000 1.223 349 P CA -0.092 62.964 63.100 -0.073 0.000 0.784 349 P CB 0.711 32.326 31.700 -0.142 0.000 0.923 350 N N -0.035 118.510 118.700 -0.259 0.000 3.308 350 N HA 0.268 5.015 4.740 0.012 0.000 0.276 350 N C -1.740 173.330 175.510 -0.733 0.000 1.533 350 N CA -0.418 52.334 53.050 -0.497 0.000 0.878 350 N CB 0.674 38.831 38.487 -0.550 0.000 1.566 350 N HN 0.202 nan 8.380 nan 0.000 0.546 351 Y N 0.362 120.335 120.300 -0.546 0.000 2.360 351 Y HA 0.592 5.149 4.550 0.011 0.000 0.337 351 Y C -0.292 175.221 175.900 -0.645 0.000 1.039 351 Y CA -0.369 57.506 58.100 -0.375 0.000 1.109 351 Y CB 1.044 39.332 38.460 -0.287 0.000 1.201 351 Y HN 0.265 nan 8.280 nan 0.000 0.458 352 F N 0.616 120.584 119.950 0.031 0.000 2.611 352 F HA 0.503 5.037 4.527 0.012 0.000 0.324 352 F C -0.823 175.005 175.800 0.047 0.000 1.061 352 F CA -1.410 56.558 58.000 -0.055 0.000 0.954 352 F CB 1.019 40.000 39.000 -0.032 0.000 1.301 352 F HN 0.256 nan 8.300 nan 0.000 0.482 353 Y N 1.086 121.534 120.300 0.247 0.000 2.307 353 Y HA 0.438 4.995 4.550 0.012 0.000 0.324 353 Y C -0.032 175.952 175.900 0.139 0.000 1.238 353 Y CA -1.114 57.078 58.100 0.152 0.000 1.280 353 Y CB 0.801 39.318 38.460 0.096 0.000 1.248 353 Y HN 0.426 nan 8.280 nan 0.000 0.508 354 Q N 0.204 120.162 119.800 0.263 0.000 2.421 354 Q HA 0.437 4.784 4.340 0.012 0.000 0.280 354 Q C -1.652 174.371 176.000 0.039 0.000 1.085 354 Q CA -1.272 54.614 55.803 0.139 0.000 0.807 354 Q CB 2.050 30.869 28.738 0.134 0.000 1.405 354 Q HN 0.414 nan 8.270 nan 0.000 0.419 355 D N 1.931 122.323 120.400 -0.012 0.000 2.455 355 D HA 0.060 4.707 4.640 0.012 0.000 0.241 355 D C -0.513 175.674 176.300 -0.189 0.000 1.138 355 D CA 0.363 54.304 54.000 -0.098 0.000 0.877 355 D CB 0.734 41.481 40.800 -0.088 0.000 1.187 355 D HN 0.278 nan 8.370 nan 0.000 0.451 356 K N 3.399 123.604 120.400 -0.326 0.000 2.339 356 K HA 0.110 4.438 4.320 0.012 0.000 0.286 356 K C -1.516 174.702 176.600 -0.636 0.000 1.050 356 K CA -1.271 54.658 56.287 -0.596 0.000 0.956 356 K CB 0.860 32.772 32.500 -0.979 0.000 0.990 356 K HN 0.124 nan 8.250 nan 0.000 0.475 357 P HA -0.160 nan 4.420 nan 0.000 0.219 357 P C -0.311 176.615 177.300 -0.622 0.000 1.146 357 P CA 1.227 63.950 63.100 -0.628 0.000 0.808 357 P CB 0.036 31.166 31.700 -0.950 0.000 0.779 358 Y N -1.567 118.290 120.300 -0.739 0.000 2.421 358 Y HA 0.449 5.006 4.550 0.012 0.000 0.366 358 Y C 0.855 176.627 175.900 -0.213 0.000 1.360 358 Y CA -1.566 56.282 58.100 -0.419 0.000 1.663 358 Y CB -0.354 37.919 38.460 -0.312 0.000 1.677 358 Y HN -0.165 nan 8.280 nan 0.000 0.584 359 E N 0.000 120.220 120.200 0.034 0.000 2.725 359 E HA 0.000 4.357 4.350 0.012 0.000 0.291 359 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 359 E CB 0.000 29.604 29.700 -0.160 0.000 0.812 359 E HN 0.000 nan 8.360 nan 0.000 0.440