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 1m7z_1_A DATA FIRST_RESID -3 DATA SEQUENCE GSHMEILWNE AKAFIAECYQ ELGKEEEVKD RLDSIKSEID RTGSYVHTKE DATA SEQUENCE ELEHGAKMAW RNSNRCIGRL FWNSLNVIDR RDVRTKEDVR DALFHHIETA DATA SEQUENCE TNNGKIRPSI TIFPPEEKGE KQVEIWNHQL IRYAGYEXXG ERIGDPASRS DATA SEQUENCE LTAACEQLGW RGERTDFDLL PLIFRMRGDE QPVWYELPRS LVIEVPITHP DATA SEQUENCE DIEAFSDLEL KWYGVPIISD MKLEVGGIHY NAAPFNGWYM GTEIGARNLA DATA SEQUENCE DEKRYDKLKK VASVIGISTN YNTDLWKDQA LVELNKAVLY SYKKQGVSIV DATA SEQUENCE DHHTAASQFK RFEEQEEEAG RKLTGDWTWL IPPISPAATH IFHRSYDNSI DATA SEQUENCE VKPNYFYQDK PYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 -3 G C 0.000 174.894 174.900 -0.010 0.000 0.946 -3 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 -2 S N -0.245 115.413 115.700 -0.071 0.000 2.436 -2 S HA 0.009 4.486 4.470 0.011 0.000 0.228 -2 S C 1.983 176.549 174.600 -0.056 0.000 1.014 -2 S CA 1.467 59.613 58.200 -0.089 0.000 0.950 -2 S CB -0.415 62.687 63.200 -0.163 0.000 0.784 -2 S HN 0.433 nan 8.310 nan 0.000 0.504 -1 H N 0.385 119.462 119.070 0.011 0.000 2.389 -1 H HA 0.016 4.579 4.556 0.011 0.000 0.299 -1 H C 2.424 177.771 175.328 0.031 0.000 1.081 -1 H CA 1.797 57.849 56.048 0.007 0.000 1.345 -1 H CB -0.605 29.146 29.762 -0.018 0.000 1.393 -1 H HN 0.627 nan 8.280 nan 0.000 0.520 0 M N 0.662 120.354 119.600 0.153 0.000 2.419 0 M HA 0.087 4.574 4.480 0.011 0.000 0.264 0 M C 2.259 178.646 176.300 0.145 0.000 1.082 0 M CA 1.993 57.364 55.300 0.119 0.000 1.119 0 M CB -1.428 31.212 32.600 0.066 0.000 1.398 0 M HN 0.563 nan 8.290 nan 0.000 0.453 1 E N 0.364 120.641 120.200 0.130 0.000 2.086 1 E HA 0.028 4.384 4.350 0.011 0.000 0.190 1 E C 1.803 178.504 176.600 0.168 0.000 0.975 1 E CA 1.321 57.812 56.400 0.152 0.000 0.813 1 E CB -0.361 29.394 29.700 0.092 0.000 0.768 1 E HN 0.721 nan 8.360 nan 0.000 0.457 2 I N 0.411 121.063 120.570 0.138 0.000 2.315 2 I HA -0.112 4.065 4.170 0.011 0.000 0.248 2 I C 2.619 178.833 176.117 0.161 0.000 1.117 2 I CA 0.933 62.310 61.300 0.128 0.000 1.404 2 I CB -0.799 37.277 38.000 0.126 0.000 1.071 2 I HN 0.318 nan 8.210 nan 0.000 0.419 3 L N 0.489 121.830 121.223 0.198 0.000 2.046 3 L HA -0.206 4.140 4.340 0.011 0.000 0.208 3 L C 2.440 179.491 176.870 0.302 0.000 1.077 3 L CA 1.809 56.793 54.840 0.240 0.000 0.747 3 L CB -0.767 41.426 42.059 0.224 0.000 0.896 3 L HN 0.405 nan 8.230 nan 0.000 0.432 4 W N -0.118 121.225 121.300 0.070 0.000 2.436 4 W HA -0.180 4.486 4.660 0.010 0.000 0.284 4 W C 1.868 178.406 176.519 0.031 0.000 1.225 4 W CA 0.909 58.270 57.345 0.025 0.000 1.271 4 W CB -0.034 29.428 29.460 0.003 0.000 1.114 4 W HN 0.297 nan 8.180 nan 0.000 0.559 5 N N 0.802 119.481 118.700 -0.034 0.000 2.216 5 N HA -0.160 4.587 4.740 0.011 0.000 0.183 5 N C 1.442 176.891 175.510 -0.101 0.000 1.017 5 N CA 1.471 54.427 53.050 -0.156 0.000 0.861 5 N CB -0.600 37.865 38.487 -0.037 0.000 0.986 5 N HN 0.317 nan 8.380 nan 0.000 0.428 6 E N 0.698 120.909 120.200 0.018 0.000 2.216 6 E HA 0.056 4.412 4.350 0.011 0.000 0.192 6 E C 1.714 178.396 176.600 0.135 0.000 0.988 6 E CA 0.316 56.764 56.400 0.080 0.000 0.834 6 E CB 0.022 29.796 29.700 0.122 0.000 0.772 6 E HN 0.294 nan 8.360 nan 0.000 0.479 7 A N 1.820 124.704 122.820 0.106 0.000 1.897 7 A HA -0.131 4.196 4.320 0.011 0.000 0.215 7 A C 2.082 179.636 177.584 -0.050 0.000 1.181 7 A CA 1.042 53.160 52.037 0.135 0.000 0.620 7 A CB -0.176 18.831 19.000 0.011 0.000 0.821 7 A HN 0.032 nan 8.150 nan 0.000 0.443 8 K N -0.265 119.940 120.400 -0.325 0.000 2.057 8 K HA -0.065 4.262 4.320 0.011 0.000 0.207 8 K C 2.300 178.784 176.600 -0.194 0.000 1.049 8 K CA 1.118 57.154 56.287 -0.417 0.000 0.931 8 K CB -0.278 31.833 32.500 -0.649 0.000 0.714 8 K HN 0.435 nan 8.250 nan 0.000 0.440 9 A N 0.924 123.684 122.820 -0.099 0.000 1.898 9 A HA -0.160 4.166 4.320 0.011 0.000 0.216 9 A C 1.964 179.580 177.584 0.053 0.000 1.181 9 A CA 1.093 53.117 52.037 -0.021 0.000 0.620 9 A CB -0.574 18.433 19.000 0.012 0.000 0.819 9 A HN 0.351 nan 8.150 nan 0.000 0.442 10 F N 0.960 120.916 119.950 0.010 0.000 2.060 10 F HA -0.114 4.419 4.527 0.010 0.000 0.295 10 F C 1.959 177.817 175.800 0.096 0.000 1.120 10 F CA 1.381 59.427 58.000 0.078 0.000 1.205 10 F CB -0.215 38.877 39.000 0.153 0.000 0.986 10 F HN 0.121 nan 8.300 nan 0.000 0.470 11 I N 1.173 121.623 120.570 -0.200 0.000 2.208 11 I HA -0.302 3.874 4.170 0.011 0.000 0.245 11 I C 2.714 178.658 176.117 -0.288 0.000 1.097 11 I CA 1.547 62.650 61.300 -0.328 0.000 1.363 11 I CB -2.230 35.607 38.000 -0.271 0.000 1.051 11 I HN 0.311 nan 8.210 nan 0.000 0.413 12 A N 0.146 122.846 122.820 -0.199 0.000 1.898 12 A HA -0.221 4.106 4.320 0.011 0.000 0.216 12 A C 2.397 179.936 177.584 -0.076 0.000 1.181 12 A CA 1.663 53.624 52.037 -0.127 0.000 0.620 12 A CB -0.602 18.333 19.000 -0.109 0.000 0.819 12 A HN 0.479 nan 8.150 nan 0.000 0.442 13 E N -0.935 119.209 120.200 -0.094 0.000 2.107 13 E HA -0.173 4.184 4.350 0.011 0.000 0.191 13 E C 2.077 178.642 176.600 -0.059 0.000 0.982 13 E CA 1.102 57.467 56.400 -0.058 0.000 0.809 13 E CB -0.211 29.471 29.700 -0.030 0.000 0.756 13 E HN 0.628 nan 8.360 nan 0.000 0.459 14 C N 0.108 119.302 119.300 -0.177 0.000 2.453 14 C HA -0.122 4.344 4.460 0.011 0.000 0.277 14 C C 2.428 177.408 174.990 -0.016 0.000 1.262 14 C CA 0.639 59.573 59.018 -0.140 0.000 1.718 14 C CB -1.133 26.283 27.740 -0.540 0.000 2.031 14 C HN 0.527 nan 8.230 nan 0.000 0.480 15 Y N 1.105 121.289 120.300 -0.194 0.000 2.439 15 Y HA 0.009 4.566 4.550 0.012 0.000 0.292 15 Y C 2.916 178.759 175.900 -0.096 0.000 1.130 15 Y CA 1.623 59.647 58.100 -0.127 0.000 1.254 15 Y CB -1.175 37.225 38.460 -0.099 0.000 1.000 15 Y HN 0.591 nan 8.280 nan 0.000 0.554 16 Q N 0.631 120.465 119.800 0.057 0.000 2.172 16 Q HA -0.143 4.203 4.340 0.011 0.000 0.200 16 Q C 1.877 177.874 176.000 -0.005 0.000 0.964 16 Q CA 1.711 57.524 55.803 0.017 0.000 0.855 16 Q CB -0.642 28.100 28.738 0.006 0.000 0.918 16 Q HN 0.652 nan 8.270 nan 0.000 0.444 17 E N -0.285 119.907 120.200 -0.013 0.000 2.230 17 E HA 0.106 4.462 4.350 0.011 0.000 0.192 17 E C 1.771 178.313 176.600 -0.097 0.000 0.987 17 E CA 0.591 56.987 56.400 -0.006 0.000 0.841 17 E CB 0.198 29.954 29.700 0.094 0.000 0.783 17 E HN 0.572 nan 8.360 nan 0.000 0.481 18 L N -0.401 120.710 121.223 -0.187 0.000 2.592 18 L HA 0.180 4.527 4.340 0.011 0.000 0.227 18 L C 1.138 177.914 176.870 -0.157 0.000 1.127 18 L CA 0.247 54.937 54.840 -0.249 0.000 0.884 18 L CB 0.266 42.090 42.059 -0.391 0.000 1.065 18 L HN 0.211 nan 8.230 nan 0.000 0.457 19 G N 1.021 109.765 108.800 -0.092 0.000 2.160 19 G HA2 -0.299 3.667 3.960 0.011 0.000 0.244 19 G HA3 -0.299 3.667 3.960 0.011 0.000 0.244 19 G C 0.361 175.237 174.900 -0.041 0.000 1.022 19 G CA 0.082 45.150 45.100 -0.053 0.000 0.741 19 G HN 0.439 nan 8.290 nan 0.000 0.508 20 K N -0.468 119.914 120.400 -0.031 0.000 3.167 20 K HA 0.511 4.838 4.320 0.011 0.000 0.208 20 K C 1.509 178.201 176.600 0.152 0.000 1.159 20 K CA 0.467 56.774 56.287 0.032 0.000 1.018 20 K CB 0.388 32.851 32.500 -0.060 0.000 0.927 20 K HN 0.398 nan 8.250 nan 0.000 0.476 21 E N 1.346 121.596 120.200 0.084 0.000 2.204 21 E HA -0.196 4.160 4.350 0.011 0.000 0.195 21 E C 1.379 178.012 176.600 0.054 0.000 0.990 21 E CA 1.490 57.932 56.400 0.070 0.000 0.821 21 E CB -0.492 29.226 29.700 0.031 0.000 0.750 21 E HN 0.493 nan 8.360 nan 0.000 0.477 22 E N 0.430 120.663 120.200 0.055 0.000 2.299 22 E HA 0.012 4.369 4.350 0.011 0.000 0.193 22 E C 1.612 178.241 176.600 0.049 0.000 0.998 22 E CA 0.979 57.402 56.400 0.039 0.000 0.851 22 E CB 0.086 29.805 29.700 0.032 0.000 0.795 22 E HN 0.710 nan 8.360 nan 0.000 0.492 23 E N 0.675 120.935 120.200 0.099 0.000 2.502 23 E HA -0.005 4.352 4.350 0.011 0.000 0.194 23 E C 1.370 177.972 176.600 0.002 0.000 1.062 23 E CA 0.092 56.562 56.400 0.117 0.000 0.867 23 E CB 0.234 30.087 29.700 0.255 0.000 0.888 23 E HN 0.095 nan 8.360 nan 0.000 0.510 24 V N 1.830 121.703 119.914 -0.069 0.000 2.307 24 V HA -0.308 3.818 4.120 0.011 0.000 0.245 24 V C 2.721 178.732 176.094 -0.138 0.000 1.045 24 V CA 2.493 64.661 62.300 -0.220 0.000 1.024 24 V CB -0.891 30.834 31.823 -0.162 0.000 0.651 24 V HN 0.377 nan 8.190 nan 0.000 0.449 25 K N -0.009 120.355 120.400 -0.061 0.000 2.032 25 K HA -0.305 4.021 4.320 0.011 0.000 0.209 25 K C 1.856 178.450 176.600 -0.011 0.000 1.048 25 K CA 2.196 58.468 56.287 -0.025 0.000 0.927 25 K CB -1.116 31.379 32.500 -0.007 0.000 0.712 25 K HN 0.600 nan 8.250 nan 0.000 0.441 26 D N -0.731 119.664 120.400 -0.007 0.000 2.178 26 D HA -0.093 4.553 4.640 0.011 0.000 0.202 26 D C 2.201 178.503 176.300 0.005 0.000 0.974 26 D CA 1.244 55.249 54.000 0.007 0.000 0.841 26 D CB 0.019 40.832 40.800 0.022 0.000 0.953 26 D HN 0.359 nan 8.370 nan 0.000 0.478 27 R N 0.815 121.298 120.500 -0.027 0.000 2.093 27 R HA 0.063 4.410 4.340 0.011 0.000 0.224 27 R C 2.289 178.572 176.300 -0.028 0.000 1.101 27 R CA 0.643 56.721 56.100 -0.037 0.000 0.979 27 R CB -0.682 29.535 30.300 -0.138 0.000 0.877 27 R HN 0.127 nan 8.270 nan 0.000 0.441 28 L N 0.328 121.533 121.223 -0.029 0.000 2.201 28 L HA -0.131 4.215 4.340 0.011 0.000 0.212 28 L C 1.566 178.542 176.870 0.176 0.000 1.105 28 L CA 1.229 56.121 54.840 0.086 0.000 0.775 28 L CB -0.365 41.732 42.059 0.062 0.000 0.913 28 L HN 0.305 nan 8.230 nan 0.000 0.440 29 D N -0.698 119.746 120.400 0.074 0.000 2.137 29 D HA -0.101 4.545 4.640 0.011 0.000 0.202 29 D C 2.251 178.539 176.300 -0.020 0.000 0.970 29 D CA 1.141 55.155 54.000 0.024 0.000 0.837 29 D CB 0.321 41.129 40.800 0.013 0.000 0.981 29 D HN 0.191 nan 8.370 nan 0.000 0.475 30 S N 0.644 116.345 115.700 0.001 0.000 2.402 30 S HA -0.057 4.420 4.470 0.011 0.000 0.229 30 S C 2.164 176.757 174.600 -0.012 0.000 1.021 30 S CA 0.428 58.629 58.200 0.001 0.000 0.974 30 S CB 0.044 63.261 63.200 0.030 0.000 0.800 30 S HN 0.266 nan 8.310 nan 0.000 0.484 31 I N 1.042 121.600 120.570 -0.020 0.000 2.353 31 I HA -0.116 4.060 4.170 0.011 0.000 0.248 31 I C 2.432 178.469 176.117 -0.135 0.000 1.119 31 I CA 0.944 62.197 61.300 -0.078 0.000 1.417 31 I CB -0.143 37.750 38.000 -0.178 0.000 1.078 31 I HN 0.151 nan 8.210 nan 0.000 0.421 32 K N 1.199 121.452 120.400 -0.246 0.000 2.057 32 K HA -0.093 4.233 4.320 0.011 0.000 0.206 32 K C 2.087 178.494 176.600 -0.323 0.000 1.050 32 K CA 1.729 57.668 56.287 -0.579 0.000 0.935 32 K CB -0.276 31.772 32.500 -0.753 0.000 0.715 32 K HN 0.076 nan 8.250 nan 0.000 0.439 33 S N 0.421 116.011 115.700 -0.185 0.000 2.402 33 S HA -0.089 4.387 4.470 0.011 0.000 0.229 33 S C 1.766 176.322 174.600 -0.074 0.000 1.021 33 S CA 1.157 59.288 58.200 -0.114 0.000 0.974 33 S CB -0.194 62.965 63.200 -0.069 0.000 0.800 33 S HN 0.428 nan 8.310 nan 0.000 0.484 34 E N 0.652 120.823 120.200 -0.048 0.000 2.112 34 E HA 0.016 4.372 4.350 0.011 0.000 0.190 34 E C 1.784 178.390 176.600 0.009 0.000 0.979 34 E CA 0.585 56.989 56.400 0.006 0.000 0.814 34 E CB -0.033 29.706 29.700 0.066 0.000 0.762 34 E HN 0.465 nan 8.360 nan 0.000 0.460 35 I N 1.327 121.885 120.570 -0.021 0.000 2.439 35 I HA -0.218 3.958 4.170 0.011 0.000 0.251 35 I C 1.540 177.630 176.117 -0.044 0.000 1.139 35 I CA 0.776 62.072 61.300 -0.007 0.000 1.438 35 I CB -0.070 37.915 38.000 -0.024 0.000 1.085 35 I HN 0.043 nan 8.210 nan 0.000 0.427 36 D N 0.342 120.690 120.400 -0.086 0.000 2.194 36 D HA -0.107 4.540 4.640 0.011 0.000 0.204 36 D C 2.209 178.481 176.300 -0.046 0.000 0.964 36 D CA 0.736 54.689 54.000 -0.079 0.000 0.846 36 D CB -0.177 40.556 40.800 -0.111 0.000 0.962 36 D HN 0.220 nan 8.370 nan 0.000 0.490 37 R N 0.439 120.918 120.500 -0.036 0.000 2.062 37 R HA -0.068 4.278 4.340 0.011 0.000 0.226 37 R C 2.007 178.302 176.300 -0.009 0.000 1.125 37 R CA 1.755 57.842 56.100 -0.020 0.000 0.966 37 R CB 0.015 30.306 30.300 -0.015 0.000 0.861 37 R HN 0.300 nan 8.270 nan 0.000 0.433 38 T N -4.997 109.556 114.554 -0.001 0.000 3.038 38 T HA 0.247 4.603 4.350 0.011 0.000 0.244 38 T C 1.269 175.970 174.700 0.002 0.000 1.016 38 T CA 0.704 62.806 62.100 0.003 0.000 1.098 38 T CB 0.847 69.722 68.868 0.012 0.000 0.954 38 T HN 0.347 nan 8.240 nan 0.000 0.469 39 G N 0.094 108.899 108.800 0.009 0.000 2.175 39 G HA2 0.031 3.997 3.960 0.011 0.000 0.182 39 G HA3 0.031 3.997 3.960 0.011 0.000 0.182 39 G C 0.051 174.965 174.900 0.024 0.000 1.003 39 G CA 0.267 45.373 45.100 0.011 0.000 0.666 39 G HN 0.997 nan 8.290 nan 0.000 0.506 40 S N -1.427 114.300 115.700 0.045 0.000 2.703 40 S HA 0.808 5.285 4.470 0.011 0.000 0.273 40 S C -1.582 173.108 174.600 0.150 0.000 1.178 40 S CA 0.156 58.393 58.200 0.062 0.000 0.838 40 S CB 1.159 64.334 63.200 -0.042 0.000 1.178 40 S HN 1.775 nan 8.310 nan 0.000 0.494 41 Y N -0.829 119.440 120.300 -0.051 0.000 2.571 41 Y HA 0.819 5.375 4.550 0.011 0.000 0.341 41 Y C -1.616 174.231 175.900 -0.089 0.000 1.076 41 Y CA -1.138 56.934 58.100 -0.046 0.000 1.029 41 Y CB 0.727 39.179 38.460 -0.014 0.000 1.308 41 Y HN 0.354 nan 8.280 nan 0.000 0.461 42 V N 4.152 124.074 119.914 0.013 0.000 2.398 42 V HA 0.287 4.414 4.120 0.011 0.000 0.286 42 V C -0.020 176.131 176.094 0.094 0.000 1.026 42 V CA -0.663 61.618 62.300 -0.032 0.000 0.868 42 V CB 0.578 32.438 31.823 0.061 0.000 0.982 42 V HN 0.816 nan 8.190 nan 0.000 0.443 43 H N 2.452 121.597 119.070 0.125 0.000 2.690 43 H HA 0.256 4.819 4.556 0.011 0.000 0.365 43 H C 0.689 176.149 175.328 0.220 0.000 1.142 43 H CA 0.235 56.430 56.048 0.245 0.000 1.417 43 H CB 1.393 31.293 29.762 0.230 0.000 1.446 43 H HN 0.813 nan 8.280 nan 0.000 0.599 44 T N -1.113 113.680 114.554 0.397 0.000 2.847 44 T HA 0.168 4.524 4.350 0.011 0.000 0.279 44 T C 1.374 176.197 174.700 0.205 0.000 0.984 44 T CA -0.934 61.320 62.100 0.257 0.000 0.988 44 T CB 1.276 70.287 68.868 0.238 0.000 1.040 44 T HN 0.466 nan 8.240 nan 0.000 0.528 45 K N 0.035 120.516 120.400 0.136 0.000 2.152 45 K HA -0.144 4.183 4.320 0.011 0.000 0.206 45 K C 2.231 178.883 176.600 0.087 0.000 1.048 45 K CA 1.600 57.942 56.287 0.093 0.000 0.933 45 K CB -0.090 32.448 32.500 0.063 0.000 0.721 45 K HN 0.795 nan 8.250 nan 0.000 0.447 46 E N 1.019 121.272 120.200 0.088 0.000 2.158 46 E HA -0.161 4.196 4.350 0.011 0.000 0.191 46 E C 1.528 178.199 176.600 0.118 0.000 0.982 46 E CA 0.827 57.263 56.400 0.061 0.000 0.823 46 E CB 0.267 29.960 29.700 -0.012 0.000 0.766 46 E HN 0.288 nan 8.360 nan 0.000 0.468 47 E N 0.708 121.024 120.200 0.193 0.000 2.028 47 E HA -0.178 4.178 4.350 0.011 0.000 0.191 47 E C 2.367 179.102 176.600 0.225 0.000 0.988 47 E CA 1.415 58.006 56.400 0.319 0.000 0.799 47 E CB -0.182 29.819 29.700 0.502 0.000 0.755 47 E HN 0.381 nan 8.360 nan 0.000 0.447 48 L N -0.376 120.873 121.223 0.044 0.000 2.240 48 L HA 0.057 4.404 4.340 0.011 0.000 0.211 48 L C 2.310 179.158 176.870 -0.037 0.000 1.106 48 L CA 1.251 56.015 54.840 -0.126 0.000 0.793 48 L CB -0.240 41.711 42.059 -0.180 0.000 0.927 48 L HN 0.037 nan 8.230 nan 0.000 0.446 49 E N 0.179 120.410 120.200 0.053 0.000 2.051 49 E HA -0.328 4.029 4.350 0.011 0.000 0.192 49 E C 2.064 178.753 176.600 0.148 0.000 0.991 49 E CA 1.639 58.087 56.400 0.081 0.000 0.799 49 E CB -0.181 29.572 29.700 0.089 0.000 0.748 49 E HN 0.669 nan 8.360 nan 0.000 0.449 50 H N -0.879 118.258 119.070 0.112 0.000 2.470 50 H HA 0.108 4.670 4.556 0.010 0.000 0.289 50 H C 1.749 177.211 175.328 0.223 0.000 1.033 50 H CA 1.449 57.601 56.048 0.173 0.000 1.331 50 H CB -0.136 29.711 29.762 0.141 0.000 1.414 50 H HN 0.270 nan 8.280 nan 0.000 0.545 51 G N -0.400 108.532 108.800 0.220 0.000 2.408 51 G HA2 -0.200 3.766 3.960 0.011 0.000 0.217 51 G HA3 -0.200 3.766 3.960 0.011 0.000 0.217 51 G C 1.826 176.691 174.900 -0.057 0.000 1.150 51 G CA 0.639 45.806 45.100 0.111 0.000 0.776 51 G HN 0.512 nan 8.290 nan 0.000 0.542 52 A N 0.522 123.313 122.820 -0.050 0.000 1.968 52 A HA 0.129 4.456 4.320 0.011 0.000 0.217 52 A C 2.273 179.937 177.584 0.133 0.000 1.169 52 A CA 1.667 53.697 52.037 -0.012 0.000 0.638 52 A CB -0.206 18.806 19.000 0.019 0.000 0.812 52 A HN 0.358 nan 8.150 nan 0.000 0.446 53 K N -0.911 119.572 120.400 0.138 0.000 2.062 53 K HA 0.057 4.383 4.320 0.011 0.000 0.205 53 K C 2.010 178.735 176.600 0.209 0.000 1.051 53 K CA 1.393 57.844 56.287 0.273 0.000 0.941 53 K CB -0.220 32.413 32.500 0.222 0.000 0.719 53 K HN 0.444 nan 8.250 nan 0.000 0.440 54 M N 0.202 119.787 119.600 -0.026 0.000 2.229 54 M HA -0.101 4.385 4.480 0.011 0.000 0.264 54 M C 2.277 178.513 176.300 -0.106 0.000 1.063 54 M CA 1.178 56.387 55.300 -0.152 0.000 1.114 54 M CB -0.157 32.389 32.600 -0.089 0.000 1.387 54 M HN 0.192 nan 8.290 nan 0.000 0.420 55 A N -0.418 122.352 122.820 -0.082 0.000 1.969 55 A HA -0.194 4.133 4.320 0.011 0.000 0.218 55 A C 1.853 179.476 177.584 0.064 0.000 1.169 55 A CA 1.066 52.982 52.037 -0.201 0.000 0.635 55 A CB -0.901 17.737 19.000 -0.603 0.000 0.810 55 A HN 0.741 nan 8.150 nan 0.000 0.445 56 W N 0.944 122.267 121.300 0.038 0.000 2.407 56 W HA -0.052 4.614 4.660 0.009 0.000 0.305 56 W C 2.250 178.718 176.519 -0.084 0.000 1.196 56 W CA 1.289 58.644 57.345 0.018 0.000 1.311 56 W CB -0.654 28.817 29.460 0.018 0.000 1.135 56 W HN 0.355 nan 8.180 nan 0.000 0.514 57 R N 0.425 120.893 120.500 -0.054 0.000 2.159 57 R HA -0.167 4.179 4.340 0.011 0.000 0.237 57 R C 1.353 177.600 176.300 -0.090 0.000 1.131 57 R CA 1.693 57.623 56.100 -0.284 0.000 0.982 57 R CB -0.441 29.426 30.300 -0.722 0.000 0.868 57 R HN 0.074 nan 8.270 nan 0.000 0.453 58 N N -0.091 118.561 118.700 -0.079 0.000 2.336 58 N HA 0.009 4.756 4.740 0.011 0.000 0.189 58 N C -0.480 174.992 175.510 -0.063 0.000 1.113 58 N CA 0.288 53.298 53.050 -0.067 0.000 0.858 58 N CB 0.748 39.170 38.487 -0.109 0.000 0.970 58 N HN -0.042 nan 8.380 nan 0.000 0.471 59 S N 2.052 117.736 115.700 -0.026 0.000 2.503 59 S HA 0.108 4.584 4.470 0.011 0.000 0.317 59 S C 1.096 175.654 174.600 -0.070 0.000 1.162 59 S CA -0.451 57.709 58.200 -0.066 0.000 1.124 59 S CB 0.207 63.397 63.200 -0.016 0.000 1.207 59 S HN 0.194 nan 8.310 nan 0.000 0.538 60 N N 3.471 122.107 118.700 -0.107 0.000 2.132 60 N HA -0.145 4.601 4.740 0.011 0.000 0.191 60 N C 1.392 176.822 175.510 -0.135 0.000 1.015 60 N CA 1.303 54.302 53.050 -0.085 0.000 0.864 60 N CB -0.053 38.374 38.487 -0.099 0.000 1.006 60 N HN 0.537 nan 8.380 nan 0.000 0.430 61 R N -1.068 119.305 120.500 -0.211 0.000 2.310 61 R HA 0.177 4.524 4.340 0.011 0.000 0.202 61 R C -0.055 176.195 176.300 -0.082 0.000 0.933 61 R CA -0.079 55.907 56.100 -0.190 0.000 1.054 61 R CB -0.070 29.917 30.300 -0.521 0.000 0.985 61 R HN 0.102 nan 8.270 nan 0.000 0.489 62 C N 0.642 119.872 119.300 -0.117 0.000 2.273 62 C HA 0.324 4.791 4.460 0.011 0.000 0.328 62 C C 1.755 176.604 174.990 -0.235 0.000 1.275 62 C CA -0.850 58.112 59.018 -0.092 0.000 1.704 62 C CB -0.294 27.454 27.740 0.014 0.000 2.326 62 C HN 0.538 nan 8.230 nan 0.000 0.517 63 I N 4.098 124.503 120.570 -0.274 0.000 3.030 63 I HA 0.166 4.343 4.170 0.011 0.000 0.270 63 I C 1.913 177.992 176.117 -0.063 0.000 1.211 63 I CA 1.148 62.182 61.300 -0.443 0.000 1.479 63 I CB 0.102 37.910 38.000 -0.320 0.000 1.105 63 I HN 0.915 nan 8.210 nan 0.000 0.447 64 G N 0.137 108.959 108.800 0.037 0.000 3.314 64 G HA2 0.012 3.978 3.960 0.011 0.000 0.238 64 G HA3 0.012 3.978 3.960 0.011 0.000 0.238 64 G C 1.252 176.200 174.900 0.081 0.000 1.184 64 G CA -0.357 44.838 45.100 0.157 0.000 0.806 64 G HN 0.265 nan 8.290 nan 0.000 0.536 65 R N -0.475 119.899 120.500 -0.210 0.000 2.341 65 R HA -0.017 4.330 4.340 0.011 0.000 0.213 65 R C 2.113 177.792 176.300 -1.034 0.000 1.082 65 R CA 0.178 55.761 56.100 -0.861 0.000 1.017 65 R CB -0.135 29.419 30.300 -1.244 0.000 0.860 65 R HN 0.384 nan 8.270 nan 0.000 0.473 66 L N 0.023 120.820 121.223 -0.710 0.000 2.131 66 L HA -0.111 4.236 4.340 0.011 0.000 0.210 66 L C 0.940 177.414 176.870 -0.659 0.000 1.092 66 L CA 1.722 56.220 54.840 -0.569 0.000 0.759 66 L CB -0.120 41.461 42.059 -0.798 0.000 0.903 66 L HN -0.002 nan 8.230 nan 0.000 0.435 67 F N -0.503 119.273 119.950 -0.289 0.000 2.663 67 F HA 0.043 4.577 4.527 0.012 0.000 0.299 67 F C 1.672 176.999 175.800 -0.788 0.000 1.143 67 F CA -0.501 57.296 58.000 -0.338 0.000 1.387 67 F CB -1.238 37.752 39.000 -0.016 0.000 1.019 67 F HN 0.322 nan 8.300 nan 0.000 0.523 68 W N 0.526 121.202 121.300 -1.040 0.000 2.305 68 W HA -0.299 4.369 4.660 0.013 0.000 0.308 68 W C 1.147 177.467 176.519 -0.332 0.000 1.226 68 W CA 1.585 58.266 57.345 -1.107 0.000 1.253 68 W CB -1.096 27.874 29.460 -0.816 0.000 1.146 68 W HN 0.158 nan 8.180 nan 0.000 0.507 69 N N 1.097 119.136 118.700 -1.101 0.000 2.515 69 N HA -0.103 4.643 4.740 0.011 0.000 0.185 69 N C 1.592 176.927 175.510 -0.292 0.000 1.109 69 N CA 1.514 54.054 53.050 -0.849 0.000 0.903 69 N CB -0.296 37.459 38.487 -1.221 0.000 0.969 69 N HN 0.225 nan 8.380 nan 0.000 0.450 70 S N -0.917 114.704 115.700 -0.130 0.000 2.577 70 S HA 0.140 4.617 4.470 0.011 0.000 0.219 70 S C 0.425 175.119 174.600 0.157 0.000 0.962 70 S CA -0.588 57.636 58.200 0.040 0.000 0.921 70 S CB -0.232 63.033 63.200 0.109 0.000 0.789 70 S HN 0.180 nan 8.310 nan 0.000 0.497 71 L N 3.570 124.942 121.223 0.249 0.000 2.513 71 L HA 0.322 4.669 4.340 0.011 0.000 0.272 71 L C -0.025 176.926 176.870 0.136 0.000 1.187 71 L CA 0.194 55.210 54.840 0.294 0.000 0.895 71 L CB -0.003 42.308 42.059 0.420 0.000 1.147 71 L HN 0.242 nan 8.230 nan 0.000 0.483 72 N N 4.323 123.071 118.700 0.081 0.000 2.415 72 N HA 0.221 4.967 4.740 0.011 0.000 0.246 72 N C -1.337 174.174 175.510 0.002 0.000 1.078 72 N CA -0.404 52.662 53.050 0.026 0.000 0.942 72 N CB 0.613 39.096 38.487 -0.006 0.000 1.140 72 N HN 0.379 nan 8.380 nan 0.000 0.501 73 V N 5.419 125.342 119.914 0.015 0.000 2.364 73 V HA 0.339 4.465 4.120 0.011 0.000 0.272 73 V C 0.519 176.599 176.094 -0.024 0.000 1.036 73 V CA -0.607 61.692 62.300 -0.002 0.000 0.880 73 V CB 0.344 32.175 31.823 0.014 0.000 0.991 73 V HN 0.524 nan 8.190 nan 0.000 0.460 74 I N 3.974 124.514 120.570 -0.050 0.000 2.312 74 I HA 0.306 4.482 4.170 0.011 0.000 0.290 74 I C -0.094 175.966 176.117 -0.095 0.000 1.008 74 I CA -0.282 60.984 61.300 -0.057 0.000 1.226 74 I CB 1.320 39.291 38.000 -0.049 0.000 1.371 74 I HN 0.494 nan 8.210 nan 0.000 0.468 75 D N 6.902 127.256 120.400 -0.076 0.000 2.365 75 D HA 0.181 4.827 4.640 0.011 0.000 0.237 75 D C 0.160 176.398 176.300 -0.103 0.000 1.190 75 D CA -0.174 53.778 54.000 -0.080 0.000 0.867 75 D CB 0.705 41.487 40.800 -0.030 0.000 1.050 75 D HN 0.279 nan 8.370 nan 0.000 0.491 76 R N 3.756 124.153 120.500 -0.172 0.000 2.816 76 R HA 0.193 4.539 4.340 0.011 0.000 0.382 76 R C 0.832 177.095 176.300 -0.062 0.000 1.140 76 R CA -0.195 55.797 56.100 -0.179 0.000 1.050 76 R CB 0.243 30.306 30.300 -0.395 0.000 1.396 76 R HN 0.399 nan 8.270 nan 0.000 0.583 77 R N 0.736 121.241 120.500 0.008 0.000 2.323 77 R HA -0.060 4.286 4.340 0.011 0.000 0.198 77 R C 0.670 177.016 176.300 0.078 0.000 0.988 77 R CA 1.018 57.171 56.100 0.087 0.000 1.041 77 R CB 0.205 30.574 30.300 0.115 0.000 0.926 77 R HN 0.224 nan 8.270 nan 0.000 0.476 78 D N 0.057 120.486 120.400 0.049 0.000 2.350 78 D HA -0.063 4.583 4.640 0.011 0.000 0.213 78 D C 0.786 177.117 176.300 0.051 0.000 1.031 78 D CA -0.066 53.959 54.000 0.042 0.000 0.861 78 D CB -0.197 40.615 40.800 0.020 0.000 0.926 78 D HN 0.015 nan 8.370 nan 0.000 0.520 79 V N -1.143 118.820 119.914 0.082 0.000 2.655 79 V HA 0.333 4.460 4.120 0.011 0.000 0.300 79 V C 0.787 176.928 176.094 0.077 0.000 1.044 79 V CA -0.400 61.956 62.300 0.093 0.000 1.095 79 V CB 1.491 33.419 31.823 0.174 0.000 0.952 79 V HN -0.066 nan 8.190 nan 0.000 0.485 80 R N 2.408 122.939 120.500 0.052 0.000 2.470 80 R HA 0.215 4.561 4.340 0.011 0.000 0.210 80 R C 0.957 177.281 176.300 0.041 0.000 0.873 80 R CA 0.934 57.059 56.100 0.043 0.000 1.015 80 R CB 0.052 30.372 30.300 0.033 0.000 1.348 80 R HN 0.914 nan 8.270 nan 0.000 0.650 81 T N -0.944 113.632 114.554 0.038 0.000 2.937 81 T HA 0.290 4.646 4.350 0.011 0.000 0.283 81 T C 1.051 175.794 174.700 0.072 0.000 1.012 81 T CA -0.748 61.381 62.100 0.048 0.000 0.997 81 T CB 2.301 71.190 68.868 0.036 0.000 1.136 81 T HN 0.101 nan 8.240 nan 0.000 0.551 82 K N 0.142 120.622 120.400 0.133 0.000 2.211 82 K HA -0.035 4.292 4.320 0.011 0.000 0.203 82 K C 1.514 178.233 176.600 0.199 0.000 1.050 82 K CA 1.165 57.632 56.287 0.301 0.000 0.945 82 K CB -0.159 32.532 32.500 0.320 0.000 0.732 82 K HN 0.543 nan 8.250 nan 0.000 0.451 83 E N 1.435 121.668 120.200 0.054 0.000 2.107 83 E HA -0.118 4.239 4.350 0.011 0.000 0.191 83 E C 1.506 178.034 176.600 -0.120 0.000 0.982 83 E CA 1.239 57.589 56.400 -0.083 0.000 0.809 83 E CB -0.076 29.595 29.700 -0.049 0.000 0.756 83 E HN 0.323 nan 8.360 nan 0.000 0.459 84 D N -0.325 120.044 120.400 -0.053 0.000 2.144 84 D HA -0.101 4.546 4.640 0.011 0.000 0.200 84 D C 1.894 178.164 176.300 -0.050 0.000 0.978 84 D CA 0.779 54.756 54.000 -0.039 0.000 0.833 84 D CB -0.064 40.739 40.800 0.006 0.000 0.961 84 D HN 0.041 nan 8.370 nan 0.000 0.470 85 V N 0.941 120.780 119.914 -0.125 0.000 2.379 85 V HA -0.159 3.967 4.120 0.011 0.000 0.245 85 V C 2.543 178.386 176.094 -0.419 0.000 1.044 85 V CA 1.280 63.388 62.300 -0.320 0.000 1.036 85 V CB -0.401 30.930 31.823 -0.822 0.000 0.664 85 V HN 0.134 nan 8.190 nan 0.000 0.453 86 R N 0.289 120.542 120.500 -0.412 0.000 2.073 86 R HA -0.188 4.159 4.340 0.011 0.000 0.234 86 R C 1.982 177.872 176.300 -0.684 0.000 1.134 86 R CA 2.087 57.829 56.100 -0.597 0.000 0.952 86 R CB -0.379 29.388 30.300 -0.889 0.000 0.850 86 R HN 0.479 nan 8.270 nan 0.000 0.433 87 D N 0.295 120.451 120.400 -0.407 0.000 2.178 87 D HA -0.102 4.545 4.640 0.011 0.000 0.202 87 D C 1.678 177.982 176.300 0.006 0.000 0.974 87 D CA 1.354 55.245 54.000 -0.182 0.000 0.841 87 D CB -0.132 40.609 40.800 -0.097 0.000 0.953 87 D HN 0.394 nan 8.370 nan 0.000 0.478 88 A N 0.557 123.388 122.820 0.019 0.000 1.929 88 A HA -0.058 4.268 4.320 0.011 0.000 0.216 88 A C 2.347 180.064 177.584 0.223 0.000 1.176 88 A CA 0.685 52.800 52.037 0.130 0.000 0.628 88 A CB -0.593 18.510 19.000 0.172 0.000 0.816 88 A HN 0.181 nan 8.150 nan 0.000 0.444 89 L N -1.714 119.608 121.223 0.166 0.000 2.109 89 L HA -0.080 4.266 4.340 0.011 0.000 0.207 89 L C 2.372 179.430 176.870 0.312 0.000 1.086 89 L CA 0.718 55.673 54.840 0.192 0.000 0.760 89 L CB -0.482 41.611 42.059 0.057 0.000 0.910 89 L HN 0.281 nan 8.230 nan 0.000 0.437 90 F N -0.433 119.567 119.950 0.084 0.000 2.146 90 F HA -0.198 4.332 4.527 0.005 0.000 0.298 90 F C 2.700 178.556 175.800 0.092 0.000 1.096 90 F CA 1.226 59.267 58.000 0.068 0.000 1.275 90 F CB -1.156 37.871 39.000 0.045 0.000 1.008 90 F HN 0.227 nan 8.300 nan 0.000 0.480 91 H N -1.111 118.103 119.070 0.241 0.000 2.353 91 H HA -0.192 4.364 4.556 -0.001 0.000 0.300 91 H C 2.440 177.836 175.328 0.113 0.000 1.090 91 H CA 1.836 57.961 56.048 0.129 0.000 1.327 91 H CB -0.316 29.489 29.762 0.071 0.000 1.383 91 H HN 0.171 nan 8.280 nan 0.000 0.508 92 H N 1.146 120.221 119.070 0.008 0.000 2.321 92 H HA -0.101 4.463 4.556 0.014 0.000 0.300 92 H C 2.537 177.821 175.328 -0.075 0.000 1.087 92 H CA 1.731 57.744 56.048 -0.059 0.000 1.319 92 H CB -0.258 29.513 29.762 0.014 0.000 1.379 92 H HN 0.400 nan 8.280 nan 0.000 0.501 93 I N 0.572 121.267 120.570 0.209 0.000 2.179 93 I HA -0.249 3.928 4.170 0.011 0.000 0.242 93 I C 2.756 178.886 176.117 0.022 0.000 1.088 93 I CA 1.616 62.983 61.300 0.113 0.000 1.357 93 I CB -0.347 37.690 38.000 0.062 0.000 1.051 93 I HN 0.338 nan 8.210 nan 0.000 0.409 94 E N 0.336 120.521 120.200 -0.026 0.000 2.031 94 E HA -0.268 4.089 4.350 0.011 0.000 0.193 94 E C 2.218 178.747 176.600 -0.118 0.000 0.994 94 E CA 1.987 58.346 56.400 -0.067 0.000 0.800 94 E CB -0.052 29.616 29.700 -0.052 0.000 0.752 94 E HN 0.305 nan 8.360 nan 0.000 0.447 95 T N -0.812 113.591 114.554 -0.251 0.000 2.867 95 T HA -0.030 4.327 4.350 0.011 0.000 0.268 95 T C 1.633 176.235 174.700 -0.163 0.000 1.057 95 T CA 1.315 63.261 62.100 -0.257 0.000 1.136 95 T CB -0.201 68.395 68.868 -0.453 0.000 0.874 95 T HN 0.301 nan 8.240 nan 0.000 0.466 96 A N 0.252 122.983 122.820 -0.149 0.000 1.929 96 A HA 0.032 4.358 4.320 0.011 0.000 0.216 96 A C 2.548 180.136 177.584 0.007 0.000 1.176 96 A CA 1.998 53.995 52.037 -0.066 0.000 0.628 96 A CB -1.044 17.958 19.000 0.003 0.000 0.816 96 A HN 0.534 nan 8.150 nan 0.000 0.444 97 T N -0.106 114.454 114.554 0.009 0.000 2.701 97 T HA -0.113 4.243 4.350 0.011 0.000 0.263 97 T C 1.052 175.758 174.700 0.010 0.000 1.040 97 T CA 1.362 63.479 62.100 0.028 0.000 1.147 97 T CB -0.430 68.449 68.868 0.019 0.000 0.865 97 T HN 0.662 nan 8.240 nan 0.000 0.426 98 N N 1.614 120.304 118.700 -0.017 0.000 2.705 98 N HA -0.245 4.502 4.740 0.011 0.000 0.255 98 N C -0.437 175.063 175.510 -0.017 0.000 1.008 98 N CA 0.902 53.939 53.050 -0.022 0.000 0.742 98 N CB -2.217 36.258 38.487 -0.020 0.000 0.906 98 N HN 0.611 nan 8.380 nan 0.000 0.541 99 N N -1.599 117.090 118.700 -0.017 0.000 2.693 99 N HA -0.237 4.510 4.740 0.011 0.000 0.249 99 N C 1.071 176.569 175.510 -0.020 0.000 1.119 99 N CA 1.465 54.504 53.050 -0.020 0.000 0.717 99 N CB -1.189 37.284 38.487 -0.023 0.000 1.071 99 N HN 0.979 nan 8.380 nan 0.000 0.555 100 G N -0.711 108.084 108.800 -0.008 0.000 2.339 100 G HA2 -0.308 3.658 3.960 0.011 0.000 0.209 100 G HA3 -0.308 3.658 3.960 0.011 0.000 0.209 100 G C 0.016 174.911 174.900 -0.008 0.000 1.015 100 G CA 0.123 45.221 45.100 -0.004 0.000 0.635 100 G HN 0.343 nan 8.290 nan 0.000 0.499 101 K N 1.645 122.029 120.400 -0.026 0.000 2.307 101 K HA 0.450 4.777 4.320 0.011 0.000 0.240 101 K C 0.543 177.133 176.600 -0.017 0.000 1.214 101 K CA -0.385 55.871 56.287 -0.051 0.000 1.149 101 K CB 0.125 32.590 32.500 -0.058 0.000 1.668 101 K HN 0.445 nan 8.250 nan 0.000 0.314 102 I N 2.365 122.949 120.570 0.024 0.000 2.906 102 I HA -0.162 4.014 4.170 0.011 0.000 0.301 102 I C 0.664 176.874 176.117 0.155 0.000 1.221 102 I CA 0.736 62.104 61.300 0.113 0.000 1.435 102 I CB 0.023 38.158 38.000 0.226 0.000 1.345 102 I HN 0.241 nan 8.210 nan 0.000 0.558 103 R N 7.534 128.098 120.500 0.107 0.000 2.255 103 R HA 0.347 4.693 4.340 0.011 0.000 0.326 103 R C -2.435 173.916 176.300 0.085 0.000 0.986 103 R CA -1.789 54.369 56.100 0.098 0.000 0.847 103 R CB 1.049 31.361 30.300 0.021 0.000 1.111 103 R HN 0.255 nan 8.270 nan 0.000 0.452 104 P HA 0.043 nan 4.420 nan 0.000 0.264 104 P C -1.011 176.273 177.300 -0.027 0.000 1.229 104 P CA 0.519 63.615 63.100 -0.007 0.000 0.780 104 P CB 0.933 32.661 31.700 0.047 0.000 0.808 105 S N 2.969 118.627 115.700 -0.071 0.000 2.632 105 S HA 0.748 5.224 4.470 0.011 0.000 0.289 105 S C -0.686 173.921 174.600 0.011 0.000 1.115 105 S CA -0.717 57.422 58.200 -0.102 0.000 0.889 105 S CB 1.586 64.600 63.200 -0.310 0.000 1.116 105 S HN 0.363 nan 8.310 nan 0.000 0.486 106 I N 1.041 121.623 120.570 0.019 0.000 2.692 106 I HA 0.424 4.600 4.170 0.011 0.000 0.293 106 I C -1.499 174.665 176.117 0.079 0.000 1.200 106 I CA -0.090 61.307 61.300 0.162 0.000 1.036 106 I CB 2.112 40.185 38.000 0.122 0.000 1.258 106 I HN 0.561 nan 8.210 nan 0.000 0.421 107 T N 7.720 122.368 114.554 0.156 0.000 2.770 107 T HA 0.518 4.874 4.350 0.011 0.000 0.283 107 T C -0.241 174.339 174.700 -0.200 0.000 0.988 107 T CA -0.357 61.703 62.100 -0.065 0.000 0.957 107 T CB 0.839 69.665 68.868 -0.070 0.000 0.930 107 T HN 0.209 nan 8.240 nan 0.000 0.443 108 I N 4.513 124.929 120.570 -0.257 0.000 2.304 108 I HA 0.386 4.562 4.170 0.011 0.000 0.291 108 I C -0.183 175.789 176.117 -0.241 0.000 1.018 108 I CA -0.584 60.600 61.300 -0.193 0.000 1.260 108 I CB 0.116 37.984 38.000 -0.219 0.000 1.390 108 I HN 0.491 nan 8.210 nan 0.000 0.475 109 F N 6.822 126.843 119.950 0.119 0.000 2.457 109 F HA 0.496 5.031 4.527 0.012 0.000 0.330 109 F C -1.827 174.087 175.800 0.190 0.000 1.069 109 F CA -2.375 55.692 58.000 0.112 0.000 1.009 109 F CB 0.327 39.368 39.000 0.069 0.000 1.276 109 F HN 0.260 nan 8.300 nan 0.000 0.492 110 P HA 0.045 nan 4.420 nan 0.000 0.264 110 P C -2.385 175.016 177.300 0.169 0.000 1.193 110 P CA -0.523 62.708 63.100 0.218 0.000 0.763 110 P CB -0.071 31.716 31.700 0.145 0.000 0.810 111 P HA 0.122 nan 4.420 nan 0.000 0.277 111 P C -0.496 176.743 177.300 -0.101 0.000 1.276 111 P CA -0.259 62.742 63.100 -0.165 0.000 0.788 111 P CB 0.795 32.127 31.700 -0.614 0.000 1.114 112 E N -0.056 120.072 120.200 -0.119 0.000 2.338 112 E HA 0.040 4.397 4.350 0.011 0.000 0.272 112 E C 0.877 177.395 176.600 -0.137 0.000 1.029 112 E CA -0.035 56.305 56.400 -0.100 0.000 0.872 112 E CB 0.737 30.369 29.700 -0.113 0.000 1.015 112 E HN 0.382 nan 8.360 nan 0.000 0.417 113 E N 2.277 122.415 120.200 -0.103 0.000 2.033 113 E HA -0.037 4.319 4.350 0.011 0.000 0.194 113 E C 0.479 177.009 176.600 -0.116 0.000 0.960 113 E CA 0.561 56.902 56.400 -0.099 0.000 0.842 113 E CB 0.169 29.834 29.700 -0.060 0.000 0.816 113 E HN 0.026 nan 8.360 nan 0.000 0.468 114 K N -0.480 119.859 120.400 -0.102 0.000 3.129 114 K HA 0.215 4.542 4.320 0.011 0.000 0.224 114 K C -0.067 176.442 176.600 -0.151 0.000 1.249 114 K CA 0.461 56.678 56.287 -0.118 0.000 1.177 114 K CB 0.622 33.080 32.500 -0.070 0.000 1.393 114 K HN 0.432 nan 8.250 nan 0.000 0.459 115 G N 0.548 109.227 108.800 -0.201 0.000 2.267 115 G HA2 -0.339 3.628 3.960 0.011 0.000 0.257 115 G HA3 -0.339 3.628 3.960 0.011 0.000 0.257 115 G C -0.178 174.651 174.900 -0.119 0.000 0.998 115 G CA 0.557 45.531 45.100 -0.210 0.000 0.620 115 G HN 0.516 nan 8.290 nan 0.000 0.529 116 E N 0.910 121.060 120.200 -0.082 0.000 2.231 116 E HA 0.666 5.022 4.350 0.011 0.000 0.277 116 E C -0.109 176.478 176.600 -0.023 0.000 0.999 116 E CA -0.977 55.401 56.400 -0.038 0.000 0.827 116 E CB 1.305 30.992 29.700 -0.022 0.000 1.101 116 E HN 0.325 nan 8.360 nan 0.000 0.393 117 K N 1.954 122.358 120.400 0.007 0.000 2.237 117 K HA 0.058 4.384 4.320 0.011 0.000 0.270 117 K C 0.756 177.377 176.600 0.036 0.000 1.015 117 K CA -0.482 55.823 56.287 0.029 0.000 0.949 117 K CB 0.900 33.435 32.500 0.059 0.000 0.976 117 K HN 0.517 nan 8.250 nan 0.000 0.472 118 Q N 0.383 120.207 119.800 0.039 0.000 2.226 118 Q HA 0.084 4.430 4.340 0.011 0.000 0.199 118 Q C 0.207 176.232 176.000 0.042 0.000 0.945 118 Q CA 0.760 56.587 55.803 0.041 0.000 0.861 118 Q CB 0.570 29.336 28.738 0.047 0.000 0.953 118 Q HN 0.346 nan 8.270 nan 0.000 0.490 119 V N 1.394 121.327 119.914 0.032 0.000 2.638 119 V HA 0.330 4.457 4.120 0.011 0.000 0.306 119 V C -0.813 175.297 176.094 0.026 0.000 1.052 119 V CA -0.801 61.485 62.300 -0.024 0.000 0.885 119 V CB 2.247 33.937 31.823 -0.221 0.000 0.999 119 V HN 0.121 nan 8.190 nan 0.000 0.424 120 E N 4.698 124.961 120.200 0.106 0.000 2.235 120 E HA 0.522 4.879 4.350 0.011 0.000 0.252 120 E C -1.262 175.530 176.600 0.319 0.000 0.886 120 E CA -0.572 55.951 56.400 0.205 0.000 0.767 120 E CB 1.288 31.155 29.700 0.278 0.000 1.205 120 E HN 0.681 nan 8.360 nan 0.000 0.421 121 I N 4.733 125.444 120.570 0.236 0.000 2.371 121 I HA 0.089 4.265 4.170 0.011 0.000 0.290 121 I C 0.269 176.641 176.117 0.424 0.000 1.028 121 I CA -0.483 60.985 61.300 0.280 0.000 1.345 121 I CB 0.551 38.606 38.000 0.093 0.000 1.407 121 I HN 0.716 nan 8.210 nan 0.000 0.501 122 W N 3.471 124.848 121.300 0.129 0.000 2.576 122 W HA 0.085 4.751 4.660 0.010 0.000 0.275 122 W C 1.028 177.629 176.519 0.136 0.000 1.241 122 W CA -0.269 57.178 57.345 0.170 0.000 1.328 122 W CB -0.482 29.039 29.460 0.101 0.000 1.092 122 W HN 0.370 nan 8.180 nan 0.000 0.586 123 N N 1.221 120.075 118.700 0.258 0.000 2.412 123 N HA -0.121 4.626 4.740 0.011 0.000 0.254 123 N C 1.171 176.753 175.510 0.120 0.000 1.232 123 N CA 0.481 53.599 53.050 0.113 0.000 0.880 123 N CB 0.553 39.059 38.487 0.033 0.000 1.076 123 N HN 0.202 nan 8.380 nan 0.000 0.458 124 H N 2.100 121.201 119.070 0.052 0.000 2.333 124 H HA 0.024 4.587 4.556 0.012 0.000 0.302 124 H C -0.173 175.143 175.328 -0.021 0.000 1.075 124 H CA 1.226 57.308 56.048 0.056 0.000 1.348 124 H CB 0.789 30.603 29.762 0.086 0.000 1.393 124 H HN 0.581 nan 8.280 nan 0.000 0.509 125 Q N 0.048 119.745 119.800 -0.172 0.000 2.397 125 Q HA 0.241 4.587 4.340 0.011 0.000 0.275 125 Q C 1.074 176.952 176.000 -0.202 0.000 1.090 125 Q CA -0.547 55.104 55.803 -0.254 0.000 0.809 125 Q CB 2.924 31.567 28.738 -0.158 0.000 1.362 125 Q HN 0.253 nan 8.270 nan 0.000 0.431 126 L N 1.085 122.171 121.223 -0.228 0.000 2.083 126 L HA -0.026 4.321 4.340 0.011 0.000 0.209 126 L C 0.526 177.264 176.870 -0.219 0.000 1.083 126 L CA 1.311 56.048 54.840 -0.172 0.000 0.752 126 L CB -0.023 41.942 42.059 -0.156 0.000 0.899 126 L HN 0.521 nan 8.230 nan 0.000 0.433 127 I N -0.240 120.103 120.570 -0.378 0.000 2.382 127 I HA 0.372 4.549 4.170 0.011 0.000 0.286 127 I C -0.297 175.232 176.117 -0.980 0.000 1.002 127 I CA -0.444 60.481 61.300 -0.624 0.000 1.135 127 I CB 1.589 39.157 38.000 -0.720 0.000 1.288 127 I HN -0.012 nan 8.210 nan 0.000 0.448 128 R N 4.646 124.723 120.500 -0.706 0.000 2.663 128 R HA 0.498 4.844 4.340 0.011 0.000 0.267 128 R C -1.887 174.242 176.300 -0.285 0.000 1.038 128 R CA -0.776 55.023 56.100 -0.502 0.000 0.886 128 R CB 1.263 31.472 30.300 -0.151 0.000 1.249 128 R HN 0.248 nan 8.270 nan 0.000 0.463 129 Y N 1.016 121.331 120.300 0.024 0.000 2.320 129 Y HA 0.651 5.208 4.550 0.011 0.000 0.324 129 Y C 0.852 176.770 175.900 0.030 0.000 1.190 129 Y CA -0.560 57.585 58.100 0.076 0.000 1.215 129 Y CB 1.324 39.900 38.460 0.194 0.000 1.221 129 Y HN 0.730 nan 8.280 nan 0.000 0.486 130 A N 1.227 124.160 122.820 0.189 0.000 2.313 130 A HA 0.692 5.018 4.320 0.011 0.000 0.261 130 A C 0.419 177.867 177.584 -0.227 0.000 1.090 130 A CA 0.261 52.254 52.037 -0.074 0.000 0.807 130 A CB -0.118 18.874 19.000 -0.014 0.000 1.055 130 A HN 0.918 nan 8.150 nan 0.000 0.492 131 G N -0.620 107.880 108.800 -0.501 0.000 2.662 131 G HA2 0.608 4.575 3.960 0.011 0.000 0.302 131 G HA3 0.608 4.575 3.960 0.011 0.000 0.302 131 G C -1.369 173.178 174.900 -0.589 0.000 1.389 131 G CA -0.325 44.526 45.100 -0.415 0.000 0.998 131 G HN 0.572 nan 8.290 nan 0.000 0.502 132 Y N -0.098 120.192 120.300 -0.016 0.000 2.609 132 Y HA 0.789 5.345 4.550 0.010 0.000 0.342 132 Y C 0.300 176.181 175.900 -0.032 0.000 1.058 132 Y CA -0.973 57.119 58.100 -0.015 0.000 1.055 132 Y CB 2.637 41.087 38.460 -0.017 0.000 1.292 132 Y HN 0.631 nan 8.280 nan 0.000 0.476 137 E N -0.925 119.269 120.200 -0.011 0.000 2.440 137 E HA 0.701 5.057 4.350 0.011 0.000 0.263 137 E C -0.003 176.591 176.600 -0.009 0.000 0.938 137 E CA -0.532 55.861 56.400 -0.012 0.000 0.831 137 E CB 1.454 31.144 29.700 -0.017 0.000 1.456 137 E HN 0.715 nan 8.360 nan 0.000 0.427 138 R N 1.103 121.592 120.500 -0.018 0.000 2.221 138 R HA 0.538 4.885 4.340 0.011 0.000 0.327 138 R C -0.492 175.786 176.300 -0.037 0.000 1.033 138 R CA -0.055 56.028 56.100 -0.028 0.000 0.887 138 R CB -0.507 29.760 30.300 -0.054 0.000 1.057 138 R HN 0.410 nan 8.270 nan 0.000 0.455 139 I N 2.615 123.187 120.570 0.003 0.000 2.436 139 I HA 0.676 4.852 4.170 0.011 0.000 0.289 139 I C 1.043 177.181 176.117 0.036 0.000 1.010 139 I CA -0.169 61.146 61.300 0.025 0.000 1.098 139 I CB 1.964 40.013 38.000 0.081 0.000 1.266 139 I HN 1.124 nan 8.210 nan 0.000 0.434 140 G N 5.276 114.013 108.800 -0.104 0.000 2.584 140 G HA2 -0.220 3.747 3.960 0.011 0.000 0.229 140 G HA3 -0.220 3.747 3.960 0.011 0.000 0.229 140 G C -0.664 173.951 174.900 -0.474 0.000 1.320 140 G CA -0.544 44.449 45.100 -0.179 0.000 0.891 140 G HN 0.668 nan 8.290 nan 0.000 0.573 141 D N 1.202 121.450 120.400 -0.254 0.000 2.339 141 D HA 0.493 5.140 4.640 0.011 0.000 0.241 141 D C -0.874 175.349 176.300 -0.128 0.000 1.183 141 D CA -1.852 52.027 54.000 -0.201 0.000 0.859 141 D CB 1.272 42.233 40.800 0.269 0.000 1.067 141 D HN -0.007 nan 8.370 nan 0.000 0.484 142 P HA -0.113 nan 4.420 nan 0.000 0.218 142 P C 0.899 178.176 177.300 -0.039 0.000 1.148 142 P CA 1.077 64.124 63.100 -0.087 0.000 0.822 142 P CB 0.268 31.919 31.700 -0.081 0.000 0.784 143 A N -1.043 121.776 122.820 -0.001 0.000 2.121 143 A HA -0.086 4.240 4.320 0.011 0.000 0.218 143 A C 2.022 179.613 177.584 0.011 0.000 1.154 143 A CA 1.583 53.628 52.037 0.014 0.000 0.679 143 A CB -1.043 17.984 19.000 0.045 0.000 0.795 143 A HN 0.130 nan 8.150 nan 0.000 0.458 144 S N -1.202 114.500 115.700 0.003 0.000 2.556 144 S HA 0.118 4.594 4.470 0.011 0.000 0.216 144 S C 1.604 176.152 174.600 -0.088 0.000 0.970 144 S CA -0.261 57.920 58.200 -0.030 0.000 0.912 144 S CB -0.022 63.165 63.200 -0.021 0.000 0.790 144 S HN 0.585 nan 8.310 nan 0.000 0.504 145 R N 2.028 122.484 120.500 -0.073 0.000 2.112 145 R HA -0.154 4.193 4.340 0.011 0.000 0.242 145 R C 2.627 178.901 176.300 -0.044 0.000 1.137 145 R CA 2.083 58.138 56.100 -0.075 0.000 0.944 145 R CB -0.563 29.713 30.300 -0.039 0.000 0.857 145 R HN 0.544 nan 8.270 nan 0.000 0.435 146 S N 0.595 116.302 115.700 0.011 0.000 2.383 146 S HA -0.120 4.356 4.470 0.011 0.000 0.227 146 S C 1.941 176.522 174.600 -0.032 0.000 1.026 146 S CA 0.949 59.192 58.200 0.071 0.000 0.981 146 S CB -0.258 63.059 63.200 0.195 0.000 0.818 146 S HN 0.239 nan 8.310 nan 0.000 0.472 147 L N 2.234 123.323 121.223 -0.223 0.000 2.156 147 L HA 0.086 4.433 4.340 0.011 0.000 0.208 147 L C 2.328 179.020 176.870 -0.297 0.000 1.095 147 L CA 1.912 56.424 54.840 -0.547 0.000 0.770 147 L CB -1.384 40.331 42.059 -0.572 0.000 0.914 147 L HN 0.305 nan 8.230 nan 0.000 0.439 148 T N -0.132 114.300 114.554 -0.205 0.000 2.777 148 T HA -0.106 4.251 4.350 0.011 0.000 0.266 148 T C 1.894 176.584 174.700 -0.017 0.000 1.040 148 T CA 1.261 63.275 62.100 -0.145 0.000 1.141 148 T CB -0.479 68.255 68.868 -0.223 0.000 0.868 148 T HN 0.485 nan 8.240 nan 0.000 0.444 149 A N 1.185 123.997 122.820 -0.013 0.000 2.015 149 A HA 0.266 4.592 4.320 0.011 0.000 0.219 149 A C 2.538 180.150 177.584 0.047 0.000 1.163 149 A CA 1.576 53.638 52.037 0.042 0.000 0.646 149 A CB -0.800 18.227 19.000 0.045 0.000 0.806 149 A HN 0.501 nan 8.150 nan 0.000 0.448 150 A N -1.382 121.452 122.820 0.023 0.000 1.970 150 A HA -0.043 4.283 4.320 0.011 0.000 0.216 150 A C 2.183 179.777 177.584 0.017 0.000 1.170 150 A CA 1.387 53.476 52.037 0.086 0.000 0.645 150 A CB -0.967 18.132 19.000 0.165 0.000 0.816 150 A HN 0.559 nan 8.150 nan 0.000 0.447 151 C N -0.474 118.782 119.300 -0.073 0.000 2.457 151 C HA -0.015 4.452 4.460 0.011 0.000 0.278 151 C C 2.534 177.489 174.990 -0.059 0.000 1.309 151 C CA 0.970 59.883 59.018 -0.174 0.000 1.735 151 C CB -1.053 26.460 27.740 -0.378 0.000 1.992 151 C HN 0.650 nan 8.230 nan 0.000 0.493 152 E N 0.187 120.433 120.200 0.077 0.000 2.208 152 E HA -0.217 4.139 4.350 0.011 0.000 0.193 152 E C 1.981 178.592 176.600 0.019 0.000 0.988 152 E CA 0.754 57.198 56.400 0.074 0.000 0.828 152 E CB -0.183 29.583 29.700 0.110 0.000 0.763 152 E HN 0.497 nan 8.360 nan 0.000 0.478 153 Q N 0.247 120.063 119.800 0.027 0.000 2.472 153 Q HA -0.029 4.318 4.340 0.011 0.000 0.208 153 Q C 1.232 177.248 176.000 0.026 0.000 0.958 153 Q CA 0.547 56.370 55.803 0.034 0.000 0.932 153 Q CB 0.274 29.047 28.738 0.058 0.000 1.007 153 Q HN 0.133 nan 8.270 nan 0.000 0.508 154 L N -2.037 119.187 121.223 0.001 0.000 2.664 154 L HA 0.376 4.722 4.340 0.011 0.000 0.233 154 L C 1.125 178.083 176.870 0.146 0.000 1.113 154 L CA 0.939 55.803 54.840 0.039 0.000 0.896 154 L CB 0.894 42.952 42.059 -0.003 0.000 1.163 154 L HN 0.283 nan 8.230 nan 0.000 0.497 155 G N -2.148 106.683 108.800 0.053 0.000 2.205 155 G HA2 -0.280 3.686 3.960 0.011 0.000 0.180 155 G HA3 -0.280 3.686 3.960 0.011 0.000 0.180 155 G C -0.088 174.783 174.900 -0.049 0.000 1.004 155 G CA -0.203 44.973 45.100 0.128 0.000 0.670 155 G HN 0.147 nan 8.290 nan 0.000 0.496 156 W N 1.712 122.598 121.300 -0.689 0.000 2.251 156 W HA 0.803 5.469 4.660 0.011 0.000 0.329 156 W C 0.251 176.525 176.519 -0.408 0.000 1.234 156 W CA -0.717 56.047 57.345 -0.968 0.000 1.228 156 W CB 0.874 29.527 29.460 -1.344 0.000 1.135 156 W HN 0.226 nan 8.180 nan 0.000 0.576 157 R N 3.906 123.666 120.500 -1.232 0.000 2.515 157 R HA 0.541 4.887 4.340 0.011 0.000 0.291 157 R C -0.354 175.084 176.300 -1.437 0.000 1.046 157 R CA -0.433 55.039 56.100 -1.047 0.000 0.914 157 R CB 1.084 31.088 30.300 -0.494 0.000 1.191 157 R HN 0.655 nan 8.270 nan 0.000 0.435 158 G N 1.242 109.226 108.800 -1.360 0.000 2.488 158 G HA2 0.232 4.199 3.960 0.011 0.000 0.318 158 G HA3 0.232 4.199 3.960 0.011 0.000 0.318 158 G C -0.283 174.393 174.900 -0.373 0.000 1.188 158 G CA -0.581 44.054 45.100 -0.774 0.000 0.944 158 G HN 0.748 nan 8.290 nan 0.000 0.495 159 E N -0.456 119.636 120.200 -0.180 0.000 2.478 159 E HA 0.004 4.360 4.350 0.011 0.000 0.198 159 E C 0.571 177.058 176.600 -0.188 0.000 1.046 159 E CA -0.003 56.308 56.400 -0.148 0.000 0.870 159 E CB 0.002 29.670 29.700 -0.055 0.000 0.818 159 E HN 0.489 nan 8.360 nan 0.000 0.527 160 R N 0.763 121.104 120.500 -0.264 0.000 3.418 160 R HA -0.137 4.209 4.340 0.011 0.000 0.274 160 R C -0.126 176.082 176.300 -0.153 0.000 1.108 160 R CA 0.787 56.632 56.100 -0.425 0.000 0.741 160 R CB -2.486 27.466 30.300 -0.580 0.000 1.223 160 R HN 0.313 nan 8.270 nan 0.000 0.434 161 T N -4.376 110.170 114.554 -0.013 0.000 2.923 161 T HA 0.270 4.626 4.350 0.011 0.000 0.281 161 T C 0.891 175.582 174.700 -0.016 0.000 0.995 161 T CA -0.825 61.274 62.100 -0.002 0.000 0.985 161 T CB 1.365 70.260 68.868 0.046 0.000 1.114 161 T HN -0.032 nan 8.240 nan 0.000 0.548 162 D N -0.448 119.846 120.400 -0.178 0.000 2.312 162 D HA 0.071 4.717 4.640 0.011 0.000 0.211 162 D C -0.035 175.818 176.300 -0.745 0.000 0.964 162 D CA 0.978 54.703 54.000 -0.458 0.000 0.877 162 D CB -0.099 40.274 40.800 -0.712 0.000 0.924 162 D HN 0.559 nan 8.370 nan 0.000 0.515 163 F N 0.833 120.714 119.950 -0.114 0.000 2.761 163 F HA 0.222 4.756 4.527 0.011 0.000 0.367 163 F C -0.101 175.612 175.800 -0.145 0.000 1.386 163 F CA -1.042 56.650 58.000 -0.513 0.000 1.177 163 F CB 0.339 38.895 39.000 -0.740 0.000 1.092 163 F HN -0.410 nan 8.300 nan 0.000 0.517 164 D N 1.856 122.389 120.400 0.221 0.000 2.348 164 D HA 0.213 4.860 4.640 0.011 0.000 0.253 164 D C 0.288 176.847 176.300 0.431 0.000 1.161 164 D CA 0.219 54.428 54.000 0.348 0.000 0.876 164 D CB 1.409 42.483 40.800 0.458 0.000 1.160 164 D HN 0.210 nan 8.370 nan 0.000 0.459 165 L N 2.744 124.196 121.223 0.381 0.000 2.367 165 L HA 0.188 4.535 4.340 0.011 0.000 0.275 165 L C 0.670 177.615 176.870 0.125 0.000 1.129 165 L CA -0.495 54.497 54.840 0.254 0.000 0.839 165 L CB 0.457 42.620 42.059 0.173 0.000 1.133 165 L HN 0.181 nan 8.230 nan 0.000 0.453 166 L N 5.770 126.938 121.223 -0.092 0.000 2.452 166 L HA 0.290 4.637 4.340 0.011 0.000 0.267 166 L C -1.749 174.891 176.870 -0.383 0.000 1.188 166 L CA -1.456 53.124 54.840 -0.434 0.000 0.821 166 L CB 0.770 42.602 42.059 -0.378 0.000 1.102 166 L HN 0.438 nan 8.230 nan 0.000 0.470 167 P HA 0.191 nan 4.420 nan 0.000 0.279 167 P C -1.042 176.203 177.300 -0.092 0.000 1.276 167 P CA -0.613 62.346 63.100 -0.234 0.000 0.801 167 P CB 0.924 32.446 31.700 -0.296 0.000 1.127 168 L N 1.372 122.671 121.223 0.127 0.000 2.319 168 L HA 0.397 4.743 4.340 0.011 0.000 0.280 168 L C 0.761 177.714 176.870 0.140 0.000 1.099 168 L CA -0.268 54.691 54.840 0.199 0.000 0.828 168 L CB 0.187 42.473 42.059 0.378 0.000 1.150 168 L HN 0.345 nan 8.230 nan 0.000 0.442 169 I N 5.169 125.794 120.570 0.091 0.000 2.468 169 I HA 0.481 4.658 4.170 0.011 0.000 0.285 169 I C -1.263 174.843 176.117 -0.019 0.000 1.039 169 I CA -0.444 60.789 61.300 -0.112 0.000 1.074 169 I CB 1.012 38.906 38.000 -0.177 0.000 1.228 169 I HN 0.510 nan 8.210 nan 0.000 0.436 170 F N 5.229 125.064 119.950 -0.191 0.000 2.645 170 F HA 0.663 5.197 4.527 0.012 0.000 0.310 170 F C -1.220 174.444 175.800 -0.227 0.000 1.102 170 F CA -1.039 56.863 58.000 -0.164 0.000 0.952 170 F CB 1.187 40.130 39.000 -0.096 0.000 1.326 170 F HN 0.361 nan 8.300 nan 0.000 0.456 171 R N 2.950 123.505 120.500 0.092 0.000 2.494 171 R HA 0.597 4.944 4.340 0.011 0.000 0.305 171 R C -1.116 175.269 176.300 0.142 0.000 0.959 171 R CA -0.871 55.253 56.100 0.039 0.000 0.864 171 R CB 1.392 31.741 30.300 0.081 0.000 1.159 171 R HN 0.754 nan 8.270 nan 0.000 0.446 172 M N 2.770 122.432 119.600 0.102 0.000 2.342 172 M HA 0.343 4.829 4.480 0.011 0.000 0.332 172 M C 0.361 176.699 176.300 0.063 0.000 1.166 172 M CA -0.559 54.797 55.300 0.094 0.000 1.086 172 M CB 0.948 33.601 32.600 0.088 0.000 1.541 172 M HN 0.501 nan 8.290 nan 0.000 0.462 173 R N 0.197 120.729 120.500 0.055 0.000 2.449 173 R HA 0.302 4.648 4.340 0.011 0.000 0.296 173 R C 0.822 177.142 176.300 0.033 0.000 1.047 173 R CA 1.445 57.570 56.100 0.043 0.000 1.018 173 R CB 0.034 30.355 30.300 0.035 0.000 0.962 173 R HN 0.978 nan 8.270 nan 0.000 0.428 174 G N 3.279 112.097 108.800 0.029 0.000 2.259 174 G HA2 -0.197 3.770 3.960 0.011 0.000 0.217 174 G HA3 -0.197 3.770 3.960 0.011 0.000 0.217 174 G C -0.464 174.446 174.900 0.017 0.000 1.001 174 G CA 0.007 45.120 45.100 0.021 0.000 0.627 174 G HN 0.632 nan 8.290 nan 0.000 0.501 175 D N 0.501 120.912 120.400 0.018 0.000 2.175 175 D HA 0.486 5.132 4.640 0.011 0.000 0.248 175 D C 1.137 177.448 176.300 0.018 0.000 1.047 175 D CA -0.378 53.625 54.000 0.005 0.000 0.883 175 D CB 1.490 42.280 40.800 -0.017 0.000 1.180 175 D HN 0.384 nan 8.370 nan 0.000 0.438 176 E N 0.508 120.716 120.200 0.013 0.000 2.158 176 E HA -0.048 4.308 4.350 0.011 0.000 0.191 176 E C 0.189 176.815 176.600 0.042 0.000 0.982 176 E CA 0.686 57.106 56.400 0.033 0.000 0.823 176 E CB 0.462 30.179 29.700 0.027 0.000 0.766 176 E HN 0.428 nan 8.360 nan 0.000 0.468 177 Q N 0.211 120.006 119.800 -0.008 0.000 2.399 177 Q HA 0.333 4.679 4.340 0.011 0.000 0.276 177 Q C -2.453 173.441 176.000 -0.178 0.000 1.098 177 Q CA -2.171 53.595 55.803 -0.061 0.000 0.827 177 Q CB 2.252 30.953 28.738 -0.062 0.000 1.386 177 Q HN -0.002 nan 8.270 nan 0.000 0.443 178 P HA 0.194 nan 4.420 nan 0.000 0.279 178 P C -0.911 176.118 177.300 -0.453 0.000 1.276 178 P CA -0.357 62.418 63.100 -0.541 0.000 0.801 178 P CB 0.876 31.898 31.700 -1.130 0.000 1.127 179 V N -3.189 116.387 119.914 -0.562 0.000 2.919 179 V HA 0.780 4.906 4.120 0.011 0.000 0.316 179 V C -0.682 175.026 176.094 -0.642 0.000 1.077 179 V CA -0.874 61.067 62.300 -0.598 0.000 0.977 179 V CB 2.176 33.592 31.823 -0.678 0.000 1.039 179 V HN 0.797 nan 8.190 nan 0.000 0.441 180 W N 1.410 122.282 121.300 -0.713 0.000 2.950 180 W HA 0.823 5.490 4.660 0.011 0.000 0.340 180 W C -2.777 173.372 176.519 -0.617 0.000 1.139 180 W CA -1.273 55.735 57.345 -0.561 0.000 1.188 180 W CB 1.341 30.595 29.460 -0.344 0.000 1.426 180 W HN 0.633 nan 8.180 nan 0.000 0.531 181 Y N 1.259 121.636 120.300 0.129 0.000 2.396 181 Y HA 0.210 4.770 4.550 0.015 0.000 0.332 181 Y C 0.086 176.196 175.900 0.351 0.000 1.034 181 Y CA -0.991 57.193 58.100 0.140 0.000 1.057 181 Y CB 2.059 40.571 38.460 0.087 0.000 1.220 181 Y HN 0.488 nan 8.280 nan 0.000 0.440 182 E N 2.583 123.125 120.200 0.570 0.000 2.392 182 E HA 0.262 4.619 4.350 0.011 0.000 0.264 182 E C -1.129 175.693 176.600 0.370 0.000 1.024 182 E CA -0.032 56.656 56.400 0.481 0.000 0.903 182 E CB 0.580 30.576 29.700 0.493 0.000 0.963 182 E HN 0.607 nan 8.360 nan 0.000 0.432 183 L N 6.359 127.729 121.223 0.246 0.000 2.331 183 L HA 0.319 4.666 4.340 0.011 0.000 0.278 183 L C -1.878 174.998 176.870 0.010 0.000 1.106 183 L CA -1.996 52.906 54.840 0.104 0.000 0.824 183 L CB 0.882 42.974 42.059 0.054 0.000 1.142 183 L HN 0.547 nan 8.230 nan 0.000 0.443 184 P HA 0.143 nan 4.420 nan 0.000 0.271 184 P C 0.157 177.404 177.300 -0.089 0.000 1.226 184 P CA -0.463 62.560 63.100 -0.129 0.000 0.765 184 P CB 0.634 32.171 31.700 -0.271 0.000 0.835 185 R N 1.791 122.276 120.500 -0.025 0.000 2.127 185 R HA -0.113 4.233 4.340 0.011 0.000 0.238 185 R C 1.898 178.181 176.300 -0.028 0.000 1.134 185 R CA 1.861 57.956 56.100 -0.007 0.000 0.975 185 R CB -1.285 29.026 30.300 0.018 0.000 0.865 185 R HN 0.610 nan 8.270 nan 0.000 0.447 186 S N 0.312 115.984 115.700 -0.046 0.000 2.423 186 S HA -0.090 4.387 4.470 0.011 0.000 0.231 186 S C 1.946 176.510 174.600 -0.061 0.000 1.014 186 S CA 0.662 58.834 58.200 -0.047 0.000 0.965 186 S CB -0.196 62.975 63.200 -0.047 0.000 0.785 186 S HN 0.122 nan 8.310 nan 0.000 0.495 187 L N 1.415 122.581 121.223 -0.096 0.000 2.270 187 L HA 0.326 4.672 4.340 0.011 0.000 0.210 187 L C 0.277 177.106 176.870 -0.068 0.000 1.104 187 L CA 0.671 55.447 54.840 -0.107 0.000 0.804 187 L CB -0.049 41.886 42.059 -0.206 0.000 0.937 187 L HN 0.198 nan 8.230 nan 0.000 0.450 188 V N 1.285 121.167 119.914 -0.054 0.000 2.348 188 V HA 0.209 4.335 4.120 0.011 0.000 0.270 188 V C 0.321 176.413 176.094 -0.002 0.000 1.037 188 V CA -0.555 61.729 62.300 -0.026 0.000 0.872 188 V CB 1.010 32.816 31.823 -0.027 0.000 1.002 188 V HN -0.006 nan 8.190 nan 0.000 0.464 189 I N 4.992 125.569 120.570 0.012 0.000 2.371 189 I HA 0.346 4.522 4.170 0.011 0.000 0.290 189 I C 0.388 176.517 176.117 0.020 0.000 1.028 189 I CA 0.005 61.307 61.300 0.003 0.000 1.345 189 I CB 0.971 38.968 38.000 -0.004 0.000 1.407 189 I HN 0.658 nan 8.210 nan 0.000 0.501 190 E N 5.050 125.240 120.200 -0.017 0.000 2.256 190 E HA 0.530 4.886 4.350 0.011 0.000 0.267 190 E C -1.370 175.155 176.600 -0.125 0.000 0.892 190 E CA -0.801 55.582 56.400 -0.027 0.000 0.775 190 E CB 3.045 32.748 29.700 0.005 0.000 1.207 190 E HN 0.226 nan 8.360 nan 0.000 0.420 191 V N 3.966 123.764 119.914 -0.194 0.000 2.350 191 V HA 0.307 4.433 4.120 0.011 0.000 0.285 191 V C -2.230 173.770 176.094 -0.156 0.000 1.014 191 V CA -1.908 60.221 62.300 -0.285 0.000 0.831 191 V CB 1.247 32.635 31.823 -0.724 0.000 1.000 191 V HN 0.557 nan 8.190 nan 0.000 0.433 192 P HA 0.257 nan 4.420 nan 0.000 0.276 192 P C -0.742 176.566 177.300 0.013 0.000 1.230 192 P CA -0.194 62.872 63.100 -0.057 0.000 0.776 192 P CB 1.103 32.777 31.700 -0.042 0.000 0.888 193 I N 3.804 124.424 120.570 0.084 0.000 2.337 193 I HA 0.224 4.400 4.170 0.011 0.000 0.291 193 I C 1.169 177.450 176.117 0.273 0.000 1.046 193 I CA 0.140 61.551 61.300 0.186 0.000 1.324 193 I CB 0.193 38.347 38.000 0.258 0.000 1.409 193 I HN 0.397 nan 8.210 nan 0.000 0.494 194 T N 2.846 117.540 114.554 0.235 0.000 2.916 194 T HA 0.461 4.817 4.350 0.011 0.000 0.292 194 T C -0.529 174.262 174.700 0.151 0.000 1.064 194 T CA -0.741 61.520 62.100 0.270 0.000 1.011 194 T CB 2.687 71.713 68.868 0.263 0.000 1.152 194 T HN 0.543 nan 8.240 nan 0.000 0.510 195 H N 1.416 120.423 119.070 -0.105 0.000 2.499 195 H HA 0.386 4.948 4.556 0.011 0.000 0.340 195 H C -1.821 173.224 175.328 -0.472 0.000 1.148 195 H CA -2.351 53.459 56.048 -0.395 0.000 1.215 195 H CB 2.484 31.918 29.762 -0.547 0.000 1.529 195 H HN 0.418 nan 8.280 nan 0.000 0.510 196 P HA -0.047 nan 4.420 nan 0.000 0.222 196 P C 0.080 177.200 177.300 -0.300 0.000 1.153 196 P CA 0.969 63.457 63.100 -1.020 0.000 0.798 196 P CB 0.893 31.900 31.700 -1.153 0.000 0.796 197 D N -0.630 119.804 120.400 0.056 0.000 2.470 197 D HA 0.168 4.815 4.640 0.011 0.000 0.238 197 D C 0.793 177.136 176.300 0.071 0.000 1.054 197 D CA 0.231 54.280 54.000 0.082 0.000 0.896 197 D CB 0.215 41.069 40.800 0.090 0.000 1.118 197 D HN 0.190 nan 8.370 nan 0.000 0.497 198 I N 1.813 122.428 120.570 0.075 0.000 2.297 198 I HA 0.112 4.289 4.170 0.011 0.000 0.291 198 I C 1.517 177.689 176.117 0.091 0.000 1.033 198 I CA -0.079 61.205 61.300 -0.027 0.000 1.253 198 I CB 1.782 39.651 38.000 -0.218 0.000 1.396 198 I HN -0.143 nan 8.210 nan 0.000 0.476 199 E N 5.016 125.262 120.200 0.078 0.000 2.150 199 E HA -0.176 4.181 4.350 0.011 0.000 0.193 199 E C 2.061 178.730 176.600 0.116 0.000 0.985 199 E CA 1.083 57.540 56.400 0.094 0.000 0.814 199 E CB 0.238 29.974 29.700 0.060 0.000 0.752 199 E HN 0.843 nan 8.360 nan 0.000 0.466 200 A N -0.006 122.872 122.820 0.097 0.000 2.216 200 A HA -0.106 4.220 4.320 0.011 0.000 0.214 200 A C 1.665 179.309 177.584 0.099 0.000 1.160 200 A CA 0.314 52.397 52.037 0.075 0.000 0.725 200 A CB -0.697 18.323 19.000 0.033 0.000 0.784 200 A HN 0.404 nan 8.150 nan 0.000 0.472 201 F N 1.492 121.455 119.950 0.022 0.000 2.269 201 F HA -0.192 4.341 4.527 0.011 0.000 0.301 201 F C 2.679 178.516 175.800 0.062 0.000 1.082 201 F CA 1.782 59.810 58.000 0.046 0.000 1.360 201 F CB 0.027 39.081 39.000 0.091 0.000 1.041 201 F HN 0.364 nan 8.300 nan 0.000 0.512 202 S N -1.169 114.667 115.700 0.227 0.000 2.474 202 S HA -0.153 4.323 4.470 0.011 0.000 0.235 202 S C 1.474 176.114 174.600 0.067 0.000 0.997 202 S CA 1.147 59.436 58.200 0.149 0.000 0.949 202 S CB -0.487 62.791 63.200 0.130 0.000 0.766 202 S HN 0.323 nan 8.310 nan 0.000 0.517 203 D N 1.855 122.272 120.400 0.028 0.000 2.310 203 D HA 0.076 4.723 4.640 0.011 0.000 0.212 203 D C 1.649 177.938 176.300 -0.019 0.000 0.965 203 D CA 0.541 54.542 54.000 0.001 0.000 0.879 203 D CB -0.292 40.500 40.800 -0.013 0.000 0.921 203 D HN 0.424 nan 8.370 nan 0.000 0.510 204 L N 0.283 121.469 121.223 -0.061 0.000 2.291 204 L HA -0.017 4.330 4.340 0.011 0.000 0.214 204 L C 0.360 177.248 176.870 0.031 0.000 1.120 204 L CA 0.410 55.210 54.840 -0.067 0.000 0.799 204 L CB -0.400 41.533 42.059 -0.209 0.000 0.925 204 L HN -0.001 nan 8.230 nan 0.000 0.446 205 E N 0.580 120.810 120.200 0.051 0.000 2.360 205 E HA -0.220 4.136 4.350 0.011 0.000 0.238 205 E C -0.312 176.354 176.600 0.108 0.000 1.186 205 E CA 0.048 56.497 56.400 0.082 0.000 0.719 205 E CB -1.646 28.114 29.700 0.099 0.000 1.236 205 E HN 0.445 nan 8.360 nan 0.000 0.386 206 L N 0.837 122.114 121.223 0.090 0.000 2.371 206 L HA 0.442 4.789 4.340 0.011 0.000 0.272 206 L C 0.642 177.457 176.870 -0.091 0.000 1.124 206 L CA 0.178 55.066 54.840 0.080 0.000 0.816 206 L CB 0.816 42.962 42.059 0.146 0.000 1.129 206 L HN 0.143 nan 8.230 nan 0.000 0.448 207 K N 1.812 122.009 120.400 -0.339 0.000 2.555 207 K HA 0.521 4.847 4.320 0.011 0.000 0.279 207 K C -1.949 174.592 176.600 -0.098 0.000 0.986 207 K CA -1.055 55.046 56.287 -0.311 0.000 0.880 207 K CB 2.371 34.576 32.500 -0.491 0.000 1.474 207 K HN 0.550 nan 8.250 nan 0.000 0.433 208 W N 2.231 123.459 121.300 -0.120 0.000 3.137 208 W HA 0.330 4.996 4.660 0.011 0.000 0.324 208 W C -1.205 175.347 176.519 0.055 0.000 1.253 208 W CA -0.828 56.528 57.345 0.017 0.000 1.183 208 W CB 1.678 31.076 29.460 -0.104 0.000 1.424 208 W HN 0.720 nan 8.180 nan 0.000 0.566 209 Y N 0.447 120.592 120.300 -0.257 0.000 2.314 209 Y HA 0.536 5.093 4.550 0.010 0.000 0.334 209 Y C 1.073 177.150 175.900 0.295 0.000 1.266 209 Y CA 0.254 58.312 58.100 -0.070 0.000 1.391 209 Y CB -0.006 38.287 38.460 -0.278 0.000 1.306 209 Y HN 0.433 nan 8.280 nan 0.000 0.558 210 G N 0.474 109.508 108.800 0.390 0.000 2.430 210 G HA2 0.143 4.109 3.960 0.011 0.000 0.216 210 G HA3 0.143 4.109 3.960 0.011 0.000 0.216 210 G C -0.295 174.949 174.900 0.573 0.000 1.146 210 G CA 0.514 45.895 45.100 0.469 0.000 0.793 210 G HN 0.472 nan 8.290 nan 0.000 0.537 211 V N 1.773 121.973 119.914 0.477 0.000 2.444 211 V HA 0.390 4.516 4.120 0.011 0.000 0.294 211 V C -2.467 173.747 176.094 0.201 0.000 1.022 211 V CA -2.162 60.298 62.300 0.266 0.000 0.850 211 V CB 2.305 34.218 31.823 0.150 0.000 0.992 211 V HN 0.039 nan 8.190 nan 0.000 0.426 212 P HA 0.457 nan 4.420 nan 0.000 0.283 212 P C -0.627 176.552 177.300 -0.200 0.000 1.412 212 P CA -0.053 62.949 63.100 -0.163 0.000 0.912 212 P CB 0.649 31.962 31.700 -0.645 0.000 1.132 213 I N 5.018 125.466 120.570 -0.203 0.000 2.442 213 I HA 0.294 4.470 4.170 0.011 0.000 0.279 213 I C 0.826 176.654 176.117 -0.481 0.000 1.081 213 I CA -0.823 60.278 61.300 -0.333 0.000 1.197 213 I CB 0.527 38.344 38.000 -0.305 0.000 1.394 213 I HN 0.122 nan 8.210 nan 0.000 0.488 214 I N 4.747 124.888 120.570 -0.715 0.000 2.664 214 I HA -0.061 4.116 4.170 0.011 0.000 0.284 214 I C 1.184 176.830 176.117 -0.785 0.000 1.154 214 I CA 0.639 61.422 61.300 -0.861 0.000 1.402 214 I CB 0.628 37.980 38.000 -1.080 0.000 1.395 214 I HN 0.662 nan 8.210 nan 0.000 0.545 215 S N 1.873 117.291 115.700 -0.470 0.000 2.629 215 S HA 0.073 4.550 4.470 0.011 0.000 0.236 215 S C 0.510 175.059 174.600 -0.085 0.000 1.010 215 S CA -0.396 57.654 58.200 -0.250 0.000 0.981 215 S CB -0.029 63.066 63.200 -0.176 0.000 0.919 215 S HN 0.774 nan 8.310 nan 0.000 0.514 216 D N 0.670 121.028 120.400 -0.071 0.000 2.479 216 D HA 0.281 4.927 4.640 0.011 0.000 0.218 216 D C 0.166 176.549 176.300 0.139 0.000 1.177 216 D CA -0.305 53.738 54.000 0.072 0.000 0.830 216 D CB -0.145 40.734 40.800 0.131 0.000 1.014 216 D HN 0.333 nan 8.370 nan 0.000 0.503 217 M N 0.535 120.223 119.600 0.145 0.000 2.423 217 M HA 0.258 4.744 4.480 0.011 0.000 0.335 217 M C 0.064 176.557 176.300 0.323 0.000 1.177 217 M CA -0.739 54.725 55.300 0.273 0.000 1.038 217 M CB 2.544 35.353 32.600 0.350 0.000 1.641 217 M HN -0.239 nan 8.290 nan 0.000 0.455 218 K N 2.757 123.352 120.400 0.325 0.000 2.227 218 K HA 0.391 4.717 4.320 0.011 0.000 0.280 218 K C -1.472 175.314 176.600 0.311 0.000 1.041 218 K CA -0.648 55.820 56.287 0.302 0.000 0.905 218 K CB 0.893 33.539 32.500 0.244 0.000 1.068 218 K HN 0.529 nan 8.250 nan 0.000 0.470 219 L N 3.948 125.331 121.223 0.267 0.000 2.264 219 L HA 0.330 4.676 4.340 0.011 0.000 0.289 219 L C -0.823 176.104 176.870 0.096 0.000 1.044 219 L CA 0.243 55.116 54.840 0.056 0.000 0.807 219 L CB 1.228 43.318 42.059 0.052 0.000 1.192 219 L HN 0.716 nan 8.230 nan 0.000 0.425 220 E N 4.051 124.246 120.200 -0.008 0.000 2.129 220 E HA 0.545 4.901 4.350 0.011 0.000 0.268 220 E C -1.714 174.839 176.600 -0.078 0.000 0.900 220 E CA -0.585 55.786 56.400 -0.049 0.000 0.755 220 E CB 1.486 31.130 29.700 -0.094 0.000 1.117 220 E HN 0.544 nan 8.360 nan 0.000 0.410 221 V N 3.767 123.652 119.914 -0.049 0.000 2.447 221 V HA 0.378 4.504 4.120 0.011 0.000 0.292 221 V C 0.617 176.589 176.094 -0.202 0.000 1.021 221 V CA -0.109 62.026 62.300 -0.276 0.000 0.850 221 V CB 1.460 33.048 31.823 -0.391 0.000 1.005 221 V HN 0.983 nan 8.190 nan 0.000 0.426 222 G N 3.731 112.381 108.800 -0.251 0.000 2.356 222 G HA2 0.049 4.015 3.960 0.011 0.000 0.296 222 G HA3 0.049 4.015 3.960 0.011 0.000 0.296 222 G C 1.246 176.287 174.900 0.235 0.000 1.022 222 G CA 1.007 46.171 45.100 0.108 0.000 0.961 222 G HN 2.298 nan 8.290 nan 0.000 0.510 223 G N -1.696 107.190 108.800 0.143 0.000 2.225 223 G HA2 -0.243 3.723 3.960 0.011 0.000 0.254 223 G HA3 -0.243 3.723 3.960 0.011 0.000 0.254 223 G C 0.383 175.406 174.900 0.205 0.000 0.988 223 G CA 0.366 45.584 45.100 0.197 0.000 0.625 223 G HN 1.168 nan 8.290 nan 0.000 0.527 224 I N 2.302 122.911 120.570 0.066 0.000 2.325 224 I HA 0.329 4.506 4.170 0.011 0.000 0.291 224 I C -0.015 176.077 176.117 -0.041 0.000 1.019 224 I CA -0.873 60.367 61.300 -0.101 0.000 1.302 224 I CB 0.546 38.316 38.000 -0.383 0.000 1.401 224 I HN 0.039 nan 8.210 nan 0.000 0.485 225 H N 6.675 125.586 119.070 -0.266 0.000 2.820 225 H HA 0.253 4.815 4.556 0.010 0.000 0.278 225 H C -0.810 174.400 175.328 -0.197 0.000 1.142 225 H CA -0.372 55.584 56.048 -0.153 0.000 1.346 225 H CB -0.165 29.538 29.762 -0.097 0.000 1.438 225 H HN 0.276 nan 8.280 nan 0.000 0.473 226 Y N 3.362 123.733 120.300 0.117 0.000 2.691 226 Y HA 0.020 4.577 4.550 0.012 0.000 0.338 226 Y C 1.660 177.653 175.900 0.156 0.000 1.148 226 Y CA -0.651 57.524 58.100 0.126 0.000 1.430 226 Y CB 0.001 38.525 38.460 0.108 0.000 1.303 226 Y HN 0.677 nan 8.280 nan 0.000 0.499 227 N N 1.319 120.164 118.700 0.241 0.000 2.364 227 N HA -0.099 4.647 4.740 0.011 0.000 0.183 227 N C 0.301 175.944 175.510 0.223 0.000 1.022 227 N CA 0.750 53.926 53.050 0.210 0.000 0.883 227 N CB 0.322 38.897 38.487 0.147 0.000 0.965 227 N HN 0.409 nan 8.380 nan 0.000 0.438 228 A N 0.129 123.106 122.820 0.263 0.000 2.431 228 A HA 0.729 5.055 4.320 0.011 0.000 0.318 228 A C -0.480 177.362 177.584 0.430 0.000 1.330 228 A CA -0.478 51.720 52.037 0.268 0.000 0.804 228 A CB 0.804 19.881 19.000 0.129 0.000 1.135 228 A HN 0.386 nan 8.150 nan 0.000 0.483 229 A N 3.947 126.981 122.820 0.357 0.000 3.158 229 A HA 0.660 4.986 4.320 0.011 0.000 0.302 229 A C -3.192 174.552 177.584 0.267 0.000 1.162 229 A CA -1.049 51.184 52.037 0.326 0.000 0.824 229 A CB 0.379 19.557 19.000 0.296 0.000 1.322 229 A HN 0.450 nan 8.150 nan 0.000 0.510 230 P HA 0.440 nan 4.420 nan 0.000 0.268 230 P C -0.570 176.712 177.300 -0.029 0.000 1.204 230 P CA 0.348 63.387 63.100 -0.102 0.000 0.768 230 P CB 0.099 31.667 31.700 -0.219 0.000 0.842 231 F N 0.575 120.411 119.950 -0.190 0.000 2.620 231 F HA 0.769 5.302 4.527 0.009 0.000 0.320 231 F C -0.642 175.014 175.800 -0.240 0.000 1.069 231 F CA -1.082 56.803 58.000 -0.193 0.000 0.953 231 F CB 1.805 40.566 39.000 -0.398 0.000 1.322 231 F HN 0.301 nan 8.300 nan 0.000 0.479 232 N N -0.086 118.647 118.700 0.054 0.000 2.598 232 N HA 0.632 5.378 4.740 0.011 0.000 0.263 232 N C -1.393 174.001 175.510 -0.193 0.000 1.254 232 N CA -0.381 52.623 53.050 -0.077 0.000 0.863 232 N CB 1.765 40.250 38.487 -0.003 0.000 1.586 232 N HN 1.103 nan 8.380 nan 0.000 0.491 233 G N -0.544 108.100 108.800 -0.260 0.000 3.247 233 G HA2 0.701 4.667 3.960 0.011 0.000 0.199 233 G HA3 0.701 4.667 3.960 0.011 0.000 0.199 233 G C -1.546 173.253 174.900 -0.169 0.000 1.172 233 G CA -0.790 44.077 45.100 -0.389 0.000 0.844 233 G HN 0.686 nan 8.290 nan 0.000 0.619 234 W N -1.702 119.569 121.300 -0.049 0.000 2.762 234 W HA 0.803 5.468 4.660 0.008 0.000 0.355 234 W C -1.075 175.420 176.519 -0.040 0.000 1.124 234 W CA -2.066 55.262 57.345 -0.029 0.000 1.141 234 W CB 0.409 29.881 29.460 0.021 0.000 1.432 234 W HN 0.436 nan 8.180 nan 0.000 0.586 235 Y N 1.928 122.394 120.300 0.277 0.000 2.336 235 Y HA 0.240 4.797 4.550 0.011 0.000 0.331 235 Y C 0.768 176.741 175.900 0.122 0.000 1.211 235 Y CA -0.678 57.480 58.100 0.097 0.000 1.346 235 Y CB 1.225 39.648 38.460 -0.062 0.000 1.271 235 Y HN 0.320 nan 8.280 nan 0.000 0.538 236 M N 2.550 122.315 119.600 0.275 0.000 2.180 236 M HA 0.315 4.802 4.480 0.011 0.000 0.350 236 M C 1.088 177.407 176.300 0.032 0.000 1.125 236 M CA -0.069 55.326 55.300 0.159 0.000 1.031 236 M CB 1.239 33.904 32.600 0.108 0.000 1.623 236 M HN 0.894 nan 8.290 nan 0.000 0.451 237 G N 1.663 110.444 108.800 -0.032 0.000 2.547 237 G HA2 -0.322 3.644 3.960 0.011 0.000 0.221 237 G HA3 -0.322 3.644 3.960 0.011 0.000 0.221 237 G C 1.157 175.942 174.900 -0.192 0.000 1.140 237 G CA 1.833 46.842 45.100 -0.151 0.000 0.760 237 G HN 0.881 nan 8.290 nan 0.000 0.583 238 T N -0.885 113.583 114.554 -0.145 0.000 2.881 238 T HA -0.051 4.305 4.350 0.011 0.000 0.270 238 T C 1.941 176.505 174.700 -0.228 0.000 1.068 238 T CA 1.641 63.612 62.100 -0.215 0.000 1.131 238 T CB -0.288 68.409 68.868 -0.286 0.000 0.871 238 T HN 0.538 nan 8.240 nan 0.000 0.479 239 E N 0.805 120.889 120.200 -0.193 0.000 2.110 239 E HA -0.021 4.335 4.350 0.011 0.000 0.193 239 E C 2.009 178.374 176.600 -0.391 0.000 0.988 239 E CA 1.262 57.551 56.400 -0.185 0.000 0.804 239 E CB -0.272 29.446 29.700 0.030 0.000 0.745 239 E HN 0.616 nan 8.360 nan 0.000 0.458 240 I N -0.113 120.110 120.570 -0.580 0.000 2.364 240 I HA -0.018 4.159 4.170 0.011 0.000 0.241 240 I C 2.506 178.313 176.117 -0.516 0.000 1.082 240 I CA 0.883 61.685 61.300 -0.830 0.000 1.401 240 I CB -0.318 37.087 38.000 -0.991 0.000 1.126 240 I HN 0.064 nan 8.210 nan 0.000 0.429 241 G N 0.167 108.762 108.800 -0.342 0.000 2.484 241 G HA2 0.010 3.977 3.960 0.011 0.000 0.218 241 G HA3 0.010 3.977 3.960 0.011 0.000 0.218 241 G C 1.497 176.305 174.900 -0.154 0.000 1.130 241 G CA 0.815 45.799 45.100 -0.193 0.000 0.784 241 G HN 0.465 nan 8.290 nan 0.000 0.543 242 A N -0.949 121.755 122.820 -0.194 0.000 2.324 242 A HA 0.449 4.776 4.320 0.011 0.000 0.220 242 A C 2.250 179.735 177.584 -0.165 0.000 1.209 242 A CA 0.199 52.135 52.037 -0.168 0.000 0.918 242 A CB 0.326 19.206 19.000 -0.200 0.000 0.959 242 A HN 0.133 nan 8.150 nan 0.000 0.507 243 R N -0.408 119.977 120.500 -0.193 0.000 2.502 243 R HA 0.161 4.508 4.340 0.011 0.000 0.174 243 R C 1.136 177.349 176.300 -0.144 0.000 1.201 243 R CA 0.698 56.700 56.100 -0.164 0.000 1.151 243 R CB -0.990 29.205 30.300 -0.174 0.000 1.202 243 R HN 0.346 nan 8.270 nan 0.000 0.509 244 N N 1.571 120.118 118.700 -0.254 0.000 2.104 244 N HA -0.083 4.663 4.740 0.011 0.000 0.190 244 N C 1.777 177.216 175.510 -0.118 0.000 1.024 244 N CA 1.230 54.114 53.050 -0.277 0.000 0.853 244 N CB -0.059 37.889 38.487 -0.899 0.000 1.008 244 N HN 0.166 nan 8.380 nan 0.000 0.424 245 L N -0.832 120.269 121.223 -0.203 0.000 2.590 245 L HA 0.301 4.647 4.340 0.011 0.000 0.227 245 L C 1.759 178.657 176.870 0.045 0.000 1.099 245 L CA 0.081 54.904 54.840 -0.029 0.000 0.872 245 L CB 0.131 42.137 42.059 -0.089 0.000 1.088 245 L HN 0.071 nan 8.230 nan 0.000 0.479 246 A N -1.488 121.326 122.820 -0.010 0.000 2.013 246 A HA 0.085 4.412 4.320 0.011 0.000 0.204 246 A C 0.498 178.082 177.584 0.001 0.000 1.262 246 A CA -0.069 51.967 52.037 -0.002 0.000 0.800 246 A CB 0.102 19.075 19.000 -0.044 0.000 0.909 246 A HN 0.144 nan 8.150 nan 0.000 0.472 247 D N 0.996 121.389 120.400 -0.011 0.000 2.472 247 D HA 0.097 4.743 4.640 0.011 0.000 0.237 247 D C 0.847 177.154 176.300 0.011 0.000 1.141 247 D CA 0.254 54.245 54.000 -0.014 0.000 0.875 247 D CB 0.563 41.349 40.800 -0.022 0.000 1.192 247 D HN 0.411 nan 8.370 nan 0.000 0.450 248 E N 1.090 121.290 120.200 0.000 0.000 2.153 248 E HA -0.172 4.184 4.350 0.011 0.000 0.194 248 E C 0.987 177.588 176.600 0.003 0.000 0.988 248 E CA 0.857 57.262 56.400 0.009 0.000 0.811 248 E CB 0.160 29.863 29.700 0.004 0.000 0.746 248 E HN 0.308 nan 8.360 nan 0.000 0.466 249 K N 0.013 120.411 120.400 -0.004 0.000 2.458 249 K HA 0.071 4.398 4.320 0.011 0.000 0.194 249 K C 0.938 177.531 176.600 -0.012 0.000 1.024 249 K CA -0.056 56.224 56.287 -0.012 0.000 1.108 249 K CB 0.441 32.933 32.500 -0.014 0.000 0.846 249 K HN -0.078 nan 8.250 nan 0.000 0.518 250 R N -0.963 119.542 120.500 0.009 0.000 2.618 250 R HA 0.164 4.511 4.340 0.011 0.000 0.108 250 R C 1.317 177.619 176.300 0.003 0.000 1.220 250 R CA -0.114 56.009 56.100 0.039 0.000 1.020 250 R CB -0.993 29.387 30.300 0.133 0.000 0.950 250 R HN -0.016 nan 8.270 nan 0.000 0.397 251 Y N 1.543 121.886 120.300 0.073 0.000 2.516 251 Y HA -0.047 4.509 4.550 0.011 0.000 0.291 251 Y C 0.201 176.130 175.900 0.049 0.000 1.131 251 Y CA 0.933 59.079 58.100 0.077 0.000 1.281 251 Y CB -0.122 38.423 38.460 0.141 0.000 1.013 251 Y HN 0.467 nan 8.280 nan 0.000 0.554 252 D N 0.527 121.019 120.400 0.153 0.000 2.697 252 D HA -0.198 4.449 4.640 0.011 0.000 0.235 252 D C 0.515 176.882 176.300 0.112 0.000 1.167 252 D CA 0.431 54.490 54.000 0.099 0.000 0.656 252 D CB -0.535 40.301 40.800 0.060 0.000 1.025 252 D HN 0.171 nan 8.370 nan 0.000 0.419 253 K N 0.071 120.546 120.400 0.125 0.000 2.404 253 K HA 0.138 4.464 4.320 0.011 0.000 0.194 253 K C 2.066 178.726 176.600 0.099 0.000 1.023 253 K CA -0.196 56.155 56.287 0.106 0.000 1.094 253 K CB 0.119 32.683 32.500 0.107 0.000 0.841 253 K HN 0.437 nan 8.250 nan 0.000 0.523 254 L N 0.789 122.086 121.223 0.123 0.000 2.042 254 L HA -0.208 4.138 4.340 0.011 0.000 0.210 254 L C 2.596 179.648 176.870 0.303 0.000 1.076 254 L CA 1.510 56.459 54.840 0.182 0.000 0.749 254 L CB -0.460 41.678 42.059 0.132 0.000 0.893 254 L HN 0.196 nan 8.230 nan 0.000 0.432 255 K N 0.601 121.176 120.400 0.292 0.000 2.057 255 K HA -0.181 4.145 4.320 0.011 0.000 0.206 255 K C 2.133 178.750 176.600 0.027 0.000 1.050 255 K CA 1.304 57.689 56.287 0.162 0.000 0.935 255 K CB 0.106 32.646 32.500 0.066 0.000 0.715 255 K HN 0.205 nan 8.250 nan 0.000 0.439 256 K N 0.085 120.500 120.400 0.025 0.000 2.148 256 K HA -0.067 4.260 4.320 0.011 0.000 0.204 256 K C 1.932 178.491 176.600 -0.069 0.000 1.050 256 K CA 0.989 57.257 56.287 -0.031 0.000 0.942 256 K CB 0.139 32.624 32.500 -0.025 0.000 0.724 256 K HN -0.013 nan 8.250 nan 0.000 0.446 257 V N 1.217 121.112 119.914 -0.033 0.000 2.358 257 V HA -0.213 3.914 4.120 0.011 0.000 0.246 257 V C 2.298 178.405 176.094 0.021 0.000 1.047 257 V CA 1.961 64.224 62.300 -0.062 0.000 1.035 257 V CB -0.536 31.325 31.823 0.062 0.000 0.658 257 V HN 0.326 nan 8.190 nan 0.000 0.452 258 A N -0.687 122.187 122.820 0.089 0.000 1.940 258 A HA -0.244 4.083 4.320 0.011 0.000 0.219 258 A C 2.552 180.128 177.584 -0.013 0.000 1.176 258 A CA 2.247 54.339 52.037 0.092 0.000 0.631 258 A CB -0.706 18.384 19.000 0.149 0.000 0.814 258 A HN 0.483 nan 8.150 nan 0.000 0.446 259 S N -0.398 115.267 115.700 -0.058 0.000 2.368 259 S HA -0.132 4.344 4.470 0.011 0.000 0.224 259 S C 1.976 176.539 174.600 -0.062 0.000 1.029 259 S CA 1.910 60.062 58.200 -0.080 0.000 0.988 259 S CB -0.656 62.489 63.200 -0.091 0.000 0.838 259 S HN 0.949 nan 8.310 nan 0.000 0.462 260 V N 1.320 121.189 119.914 -0.074 0.000 2.871 260 V HA 0.147 4.273 4.120 0.011 0.000 0.256 260 V C 1.926 178.009 176.094 -0.018 0.000 1.082 260 V CA 1.353 63.612 62.300 -0.068 0.000 1.105 260 V CB -1.134 30.604 31.823 -0.141 0.000 0.713 260 V HN 0.723 nan 8.190 nan 0.000 0.473 261 I N -1.382 119.192 120.570 0.007 0.000 3.684 261 I HA 0.587 4.763 4.170 0.011 0.000 0.304 261 I C 1.451 177.572 176.117 0.006 0.000 1.278 261 I CA 0.599 61.912 61.300 0.023 0.000 1.272 261 I CB -0.482 37.556 38.000 0.063 0.000 1.029 261 I HN 0.387 nan 8.210 nan 0.000 0.458 262 G N 2.923 111.720 108.800 -0.006 0.000 2.147 262 G HA2 -0.270 3.696 3.960 0.011 0.000 0.244 262 G HA3 -0.270 3.696 3.960 0.011 0.000 0.244 262 G C 0.123 175.018 174.900 -0.008 0.000 1.005 262 G CA 0.530 45.623 45.100 -0.012 0.000 0.713 262 G HN 0.782 nan 8.290 nan 0.000 0.515 263 I N -2.268 118.300 120.570 -0.003 0.000 2.750 263 I HA 0.861 5.038 4.170 0.011 0.000 0.308 263 I C 0.385 176.464 176.117 -0.064 0.000 1.016 263 I CA -0.939 60.364 61.300 0.003 0.000 1.098 263 I CB 2.055 40.095 38.000 0.067 0.000 1.279 263 I HN 0.096 nan 8.210 nan 0.000 0.454 264 S N 1.338 116.989 115.700 -0.083 0.000 2.584 264 S HA 0.300 4.777 4.470 0.011 0.000 0.273 264 S C 0.821 175.174 174.600 -0.412 0.000 1.311 264 S CA 0.057 58.135 58.200 -0.204 0.000 1.034 264 S CB 0.688 63.799 63.200 -0.148 0.000 0.939 264 S HN 0.866 nan 8.310 nan 0.000 0.513 265 T N 1.653 115.793 114.554 -0.689 0.000 3.176 265 T HA 0.266 4.622 4.350 0.011 0.000 0.263 265 T C 0.875 175.032 174.700 -0.905 0.000 1.021 265 T CA -0.408 60.850 62.100 -1.404 0.000 0.905 265 T CB -0.282 67.687 68.868 -1.498 0.000 1.057 265 T HN 0.483 nan 8.240 nan 0.000 0.558 266 N N 1.291 119.609 118.700 -0.638 0.000 2.109 266 N HA 0.053 4.800 4.740 0.011 0.000 0.188 266 N C -0.576 174.541 175.510 -0.654 0.000 1.034 266 N CA 1.056 53.664 53.050 -0.738 0.000 0.846 266 N CB -0.163 37.634 38.487 -1.150 0.000 1.010 266 N HN 0.531 nan 8.380 nan 0.000 0.425 267 Y N 0.470 120.827 120.300 0.094 0.000 2.364 267 Y HA 0.403 4.960 4.550 0.011 0.000 0.340 267 Y C 1.055 177.141 175.900 0.309 0.000 0.975 267 Y CA -1.199 57.005 58.100 0.173 0.000 1.089 267 Y CB 0.916 39.439 38.460 0.105 0.000 1.192 267 Y HN -0.161 nan 8.280 nan 0.000 0.454 268 N N 0.523 119.451 118.700 0.380 0.000 2.223 268 N HA -0.147 4.599 4.740 0.011 0.000 0.185 268 N C 1.763 177.373 175.510 0.166 0.000 1.016 268 N CA 1.927 55.112 53.050 0.226 0.000 0.863 268 N CB -0.294 38.276 38.487 0.138 0.000 0.983 268 N HN 0.858 nan 8.380 nan 0.000 0.429 269 T N -1.680 112.989 114.554 0.192 0.000 3.007 269 T HA -0.049 4.307 4.350 0.011 0.000 0.270 269 T C 1.087 175.869 174.700 0.137 0.000 1.107 269 T CA 0.911 63.086 62.100 0.125 0.000 1.118 269 T CB -0.030 68.885 68.868 0.079 0.000 0.889 269 T HN -0.030 nan 8.240 nan 0.000 0.506 270 D N 1.284 121.818 120.400 0.223 0.000 2.347 270 D HA 0.158 4.804 4.640 0.011 0.000 0.213 270 D C 1.126 177.530 176.300 0.172 0.000 0.985 270 D CA 0.092 54.218 54.000 0.211 0.000 0.879 270 D CB -0.221 40.750 40.800 0.286 0.000 0.919 270 D HN 0.444 nan 8.370 nan 0.000 0.526 271 L N 0.809 122.108 121.223 0.126 0.000 3.634 271 L HA -0.200 4.146 4.340 0.011 0.000 0.423 271 L C 1.645 178.525 176.870 0.017 0.000 1.253 271 L CA -0.217 54.627 54.840 0.007 0.000 0.885 271 L CB -1.807 40.255 42.059 0.005 0.000 1.789 271 L HN 0.395 nan 8.230 nan 0.000 0.904 272 W N -0.052 121.267 121.300 0.031 0.000 2.342 272 W HA -0.181 4.486 4.660 0.011 0.000 0.297 272 W C 1.720 178.250 176.519 0.019 0.000 1.213 272 W CA 1.379 58.737 57.345 0.022 0.000 1.251 272 W CB -0.655 28.811 29.460 0.010 0.000 1.136 272 W HN 0.306 nan 8.180 nan 0.000 0.526 273 K N 1.037 121.011 120.400 -0.710 0.000 2.057 273 K HA -0.170 4.157 4.320 0.011 0.000 0.207 273 K C 1.560 178.021 176.600 -0.233 0.000 1.049 273 K CA 2.420 58.324 56.287 -0.637 0.000 0.931 273 K CB -0.318 31.672 32.500 -0.851 0.000 0.714 273 K HN 0.052 nan 8.250 nan 0.000 0.440 274 D N 0.210 120.500 120.400 -0.182 0.000 2.117 274 D HA -0.173 4.474 4.640 0.011 0.000 0.198 274 D C 1.905 178.198 176.300 -0.012 0.000 0.982 274 D CA 0.960 54.910 54.000 -0.084 0.000 0.828 274 D CB 0.026 40.786 40.800 -0.067 0.000 0.967 274 D HN 0.182 nan 8.370 nan 0.000 0.464 275 Q N -0.094 119.723 119.800 0.029 0.000 2.172 275 Q HA -0.050 4.297 4.340 0.011 0.000 0.200 275 Q C 2.040 178.101 176.000 0.100 0.000 0.964 275 Q CA 1.089 56.937 55.803 0.074 0.000 0.855 275 Q CB -0.021 28.779 28.738 0.103 0.000 0.918 275 Q HN 0.300 nan 8.270 nan 0.000 0.444 276 A N 0.412 123.304 122.820 0.119 0.000 1.930 276 A HA -0.130 4.197 4.320 0.011 0.000 0.217 276 A C 1.961 179.617 177.584 0.120 0.000 1.175 276 A CA 0.864 52.994 52.037 0.154 0.000 0.627 276 A CB -0.552 18.569 19.000 0.201 0.000 0.815 276 A HN 0.402 nan 8.150 nan 0.000 0.443 277 L N -0.532 120.722 121.223 0.051 0.000 2.046 277 L HA -0.155 4.192 4.340 0.011 0.000 0.208 277 L C 2.519 179.411 176.870 0.036 0.000 1.077 277 L CA 0.998 55.849 54.840 0.019 0.000 0.747 277 L CB -0.398 41.637 42.059 -0.040 0.000 0.896 277 L HN 0.252 nan 8.230 nan 0.000 0.432 278 V N -0.633 119.311 119.914 0.050 0.000 2.307 278 V HA -0.219 3.908 4.120 0.011 0.000 0.245 278 V C 2.471 178.615 176.094 0.084 0.000 1.045 278 V CA 1.551 63.890 62.300 0.064 0.000 1.024 278 V CB -0.466 31.397 31.823 0.066 0.000 0.651 278 V HN 0.421 nan 8.190 nan 0.000 0.449 279 E N -0.081 120.192 120.200 0.123 0.000 2.106 279 E HA -0.156 4.200 4.350 0.011 0.000 0.192 279 E C 2.070 178.752 176.600 0.136 0.000 0.984 279 E CA 0.864 57.367 56.400 0.171 0.000 0.806 279 E CB -0.391 29.422 29.700 0.188 0.000 0.750 279 E HN 0.464 nan 8.360 nan 0.000 0.458 280 L N 1.759 123.102 121.223 0.199 0.000 2.109 280 L HA -0.043 4.303 4.340 0.011 0.000 0.207 280 L C 1.587 178.497 176.870 0.066 0.000 1.086 280 L CA 1.576 56.560 54.840 0.239 0.000 0.760 280 L CB -0.506 41.704 42.059 0.251 0.000 0.910 280 L HN -0.009 nan 8.230 nan 0.000 0.437 281 N N -0.306 118.411 118.700 0.029 0.000 2.270 281 N HA -0.156 4.591 4.740 0.011 0.000 0.181 281 N C 1.710 177.209 175.510 -0.019 0.000 1.016 281 N CA 1.049 54.092 53.050 -0.012 0.000 0.870 281 N CB 0.026 38.507 38.487 -0.010 0.000 0.979 281 N HN 0.446 nan 8.380 nan 0.000 0.431 282 K N 0.897 121.278 120.400 -0.032 0.000 2.097 282 K HA 0.037 4.363 4.320 0.011 0.000 0.205 282 K C 2.080 178.577 176.600 -0.172 0.000 1.050 282 K CA 0.932 57.162 56.287 -0.095 0.000 0.938 282 K CB 0.008 32.427 32.500 -0.136 0.000 0.718 282 K HN 0.079 nan 8.250 nan 0.000 0.442 283 A N 0.811 123.495 122.820 -0.226 0.000 1.898 283 A HA -0.101 4.225 4.320 0.011 0.000 0.216 283 A C 2.302 179.879 177.584 -0.011 0.000 1.181 283 A CA 1.209 53.096 52.037 -0.250 0.000 0.620 283 A CB -0.542 18.135 19.000 -0.539 0.000 0.819 283 A HN 0.057 nan 8.150 nan 0.000 0.442 284 V N 0.151 120.068 119.914 0.004 0.000 2.295 284 V HA -0.253 3.873 4.120 0.011 0.000 0.246 284 V C 2.574 178.708 176.094 0.066 0.000 1.049 284 V CA 1.994 64.322 62.300 0.045 0.000 1.024 284 V CB -0.746 31.027 31.823 -0.084 0.000 0.648 284 V HN 0.568 nan 8.190 nan 0.000 0.447 285 L N -1.302 119.929 121.223 0.015 0.000 2.046 285 L HA -0.204 4.143 4.340 0.011 0.000 0.208 285 L C 2.495 179.419 176.870 0.091 0.000 1.077 285 L CA 2.018 56.876 54.840 0.031 0.000 0.747 285 L CB -0.740 41.330 42.059 0.018 0.000 0.896 285 L HN 0.432 nan 8.230 nan 0.000 0.432 286 Y N 0.564 120.835 120.300 -0.048 0.000 2.145 286 Y HA -0.251 4.306 4.550 0.012 0.000 0.286 286 Y C 2.746 178.641 175.900 -0.008 0.000 1.145 286 Y CA 1.729 59.793 58.100 -0.060 0.000 1.148 286 Y CB -0.313 38.057 38.460 -0.150 0.000 0.981 286 Y HN 0.049 nan 8.280 nan 0.000 0.507 287 S N -0.364 115.315 115.700 -0.035 0.000 2.356 287 S HA -0.210 4.267 4.470 0.011 0.000 0.223 287 S C 1.739 176.287 174.600 -0.087 0.000 1.032 287 S CA 1.621 59.755 58.200 -0.109 0.000 1.005 287 S CB -0.747 62.492 63.200 0.066 0.000 0.867 287 S HN 0.559 nan 8.310 nan 0.000 0.449 288 Y N 1.729 121.968 120.300 -0.101 0.000 2.242 288 Y HA -0.063 4.493 4.550 0.010 0.000 0.291 288 Y C 2.425 178.265 175.900 -0.099 0.000 1.137 288 Y CA 1.284 59.344 58.100 -0.067 0.000 1.181 288 Y CB -0.351 38.099 38.460 -0.017 0.000 0.989 288 Y HN 0.099 nan 8.280 nan 0.000 0.527 289 K N 1.023 121.439 120.400 0.027 0.000 2.057 289 K HA -0.168 4.158 4.320 0.011 0.000 0.206 289 K C 2.090 178.609 176.600 -0.134 0.000 1.050 289 K CA 1.580 57.836 56.287 -0.052 0.000 0.935 289 K CB -0.251 32.222 32.500 -0.045 0.000 0.715 289 K HN 0.050 nan 8.250 nan 0.000 0.439 290 K N 0.311 120.555 120.400 -0.260 0.000 2.147 290 K HA -0.176 4.151 4.320 0.011 0.000 0.205 290 K C 1.945 178.428 176.600 -0.195 0.000 1.049 290 K CA 1.620 57.725 56.287 -0.302 0.000 0.936 290 K CB 0.018 32.190 32.500 -0.547 0.000 0.722 290 K HN 0.347 nan 8.250 nan 0.000 0.446 291 Q N -0.740 118.953 119.800 -0.179 0.000 2.403 291 Q HA 0.019 4.365 4.340 0.011 0.000 0.203 291 Q C 0.302 176.237 176.000 -0.108 0.000 0.932 291 Q CA 0.577 56.293 55.803 -0.146 0.000 0.945 291 Q CB 0.334 28.962 28.738 -0.184 0.000 1.045 291 Q HN 0.560 nan 8.270 nan 0.000 0.511 292 G N 0.351 109.096 108.800 -0.092 0.000 2.160 292 G HA2 -0.219 3.747 3.960 0.011 0.000 0.244 292 G HA3 -0.219 3.747 3.960 0.011 0.000 0.244 292 G C -0.257 174.614 174.900 -0.047 0.000 1.022 292 G CA 0.308 45.368 45.100 -0.067 0.000 0.741 292 G HN 0.223 nan 8.290 nan 0.000 0.508 293 V N 1.138 121.037 119.914 -0.025 0.000 2.370 293 V HA 0.526 4.652 4.120 0.011 0.000 0.279 293 V C 1.021 177.182 176.094 0.112 0.000 1.029 293 V CA -0.297 62.029 62.300 0.043 0.000 0.870 293 V CB 1.613 33.444 31.823 0.013 0.000 0.984 293 V HN 0.413 nan 8.190 nan 0.000 0.451 294 S N 5.589 121.314 115.700 0.042 0.000 2.563 294 S HA 0.406 4.882 4.470 0.011 0.000 0.294 294 S C -0.224 174.391 174.600 0.027 0.000 1.279 294 S CA 0.357 58.502 58.200 -0.092 0.000 1.069 294 S CB -0.012 63.031 63.200 -0.263 0.000 0.828 294 S HN 0.635 nan 8.310 nan 0.000 0.497 295 I N 2.648 123.169 120.570 -0.082 0.000 2.984 295 I HA 0.595 4.772 4.170 0.011 0.000 0.303 295 I C -1.499 174.615 176.117 -0.005 0.000 1.381 295 I CA -0.686 60.633 61.300 0.031 0.000 0.988 295 I CB 1.836 39.821 38.000 -0.025 0.000 1.307 295 I HN 0.445 nan 8.210 nan 0.000 0.460 296 V N 5.751 125.756 119.914 0.151 0.000 2.789 296 V HA 0.482 4.608 4.120 0.011 0.000 0.311 296 V C -1.155 175.018 176.094 0.132 0.000 1.073 296 V CA -0.444 61.955 62.300 0.166 0.000 0.921 296 V CB 2.101 34.143 31.823 0.366 0.000 1.009 296 V HN 0.820 nan 8.190 nan 0.000 0.426 297 D N 5.105 125.561 120.400 0.093 0.000 2.354 297 D HA 0.112 4.758 4.640 0.011 0.000 0.247 297 D C 0.976 177.306 176.300 0.050 0.000 1.138 297 D CA -0.134 53.903 54.000 0.061 0.000 0.958 297 D CB 0.800 41.608 40.800 0.014 0.000 1.144 297 D HN 0.821 nan 8.370 nan 0.000 0.458 298 H N 0.778 119.783 119.070 -0.107 0.000 2.456 298 H HA -0.133 4.429 4.556 0.010 0.000 0.296 298 H C 1.037 176.284 175.328 -0.135 0.000 1.079 298 H CA 1.401 57.353 56.048 -0.160 0.000 1.322 298 H CB -0.839 28.770 29.762 -0.255 0.000 1.388 298 H HN 0.598 nan 8.280 nan 0.000 0.538 299 H N 0.612 119.541 119.070 -0.235 0.000 2.363 299 H HA -0.018 4.544 4.556 0.011 0.000 0.301 299 H C 2.094 177.445 175.328 0.039 0.000 1.074 299 H CA 1.910 57.902 56.048 -0.093 0.000 1.354 299 H CB 0.170 29.834 29.762 -0.164 0.000 1.397 299 H HN 0.310 nan 8.280 nan 0.000 0.516 300 T N 0.315 114.960 114.554 0.152 0.000 2.821 300 T HA -0.098 4.259 4.350 0.011 0.000 0.267 300 T C 2.351 177.181 174.700 0.218 0.000 1.046 300 T CA 0.974 63.175 62.100 0.169 0.000 1.139 300 T CB -0.362 68.594 68.868 0.147 0.000 0.871 300 T HN 0.474 nan 8.240 nan 0.000 0.454 301 A N 1.455 124.405 122.820 0.217 0.000 1.933 301 A HA 0.195 4.521 4.320 0.011 0.000 0.218 301 A C 2.611 180.356 177.584 0.269 0.000 1.175 301 A CA 1.716 53.907 52.037 0.258 0.000 0.628 301 A CB -0.995 18.132 19.000 0.210 0.000 0.814 301 A HN 0.498 nan 8.150 nan 0.000 0.444 302 A N -1.055 121.916 122.820 0.252 0.000 1.930 302 A HA -0.043 4.283 4.320 0.011 0.000 0.217 302 A C 2.443 180.285 177.584 0.430 0.000 1.175 302 A CA 1.956 54.209 52.037 0.359 0.000 0.627 302 A CB -0.811 18.375 19.000 0.311 0.000 0.815 302 A HN 0.516 nan 8.150 nan 0.000 0.443 303 S N -0.804 115.067 115.700 0.285 0.000 2.383 303 S HA -0.194 4.282 4.470 0.011 0.000 0.227 303 S C 2.119 176.816 174.600 0.161 0.000 1.026 303 S CA 1.628 59.938 58.200 0.184 0.000 0.981 303 S CB -0.304 62.985 63.200 0.149 0.000 0.818 303 S HN 0.682 nan 8.310 nan 0.000 0.472 304 Q N -0.887 119.041 119.800 0.214 0.000 2.123 304 Q HA -0.014 4.333 4.340 0.011 0.000 0.199 304 Q C 1.716 177.815 176.000 0.165 0.000 0.966 304 Q CA 1.355 57.257 55.803 0.164 0.000 0.845 304 Q CB -0.228 28.647 28.738 0.229 0.000 0.907 304 Q HN 0.652 nan 8.270 nan 0.000 0.439 305 F N 1.525 121.554 119.950 0.133 0.000 2.325 305 F HA -0.091 4.442 4.527 0.010 0.000 0.299 305 F C 2.034 177.999 175.800 0.275 0.000 1.090 305 F CA 1.093 59.212 58.000 0.200 0.000 1.392 305 F CB 0.126 39.254 39.000 0.214 0.000 1.053 305 F HN -0.158 nan 8.300 nan 0.000 0.521 306 K N 0.300 120.771 120.400 0.119 0.000 2.097 306 K HA -0.194 4.132 4.320 0.011 0.000 0.205 306 K C 2.357 178.882 176.600 -0.124 0.000 1.050 306 K CA 1.114 57.303 56.287 -0.163 0.000 0.938 306 K CB -0.182 32.062 32.500 -0.426 0.000 0.718 306 K HN 0.207 nan 8.250 nan 0.000 0.442 307 R N -0.366 120.101 120.500 -0.054 0.000 2.148 307 R HA -0.113 4.234 4.340 0.011 0.000 0.227 307 R C 2.115 178.387 176.300 -0.047 0.000 1.103 307 R CA 1.003 57.075 56.100 -0.047 0.000 0.983 307 R CB -0.268 30.021 30.300 -0.018 0.000 0.874 307 R HN 0.152 nan 8.270 nan 0.000 0.451 308 F N 1.495 121.312 119.950 -0.220 0.000 2.163 308 F HA -0.058 4.476 4.527 0.011 0.000 0.297 308 F C 1.576 177.216 175.800 -0.267 0.000 1.094 308 F CA 1.578 59.429 58.000 -0.248 0.000 1.290 308 F CB -0.086 38.722 39.000 -0.319 0.000 1.017 308 F HN 0.033 nan 8.300 nan 0.000 0.483 309 E N 0.105 120.048 120.200 -0.428 0.000 2.118 309 E HA -0.234 4.122 4.350 0.011 0.000 0.195 309 E C 2.057 178.478 176.600 -0.298 0.000 0.992 309 E CA 1.688 57.844 56.400 -0.407 0.000 0.804 309 E CB -0.286 29.292 29.700 -0.203 0.000 0.741 309 E HN 0.597 nan 8.360 nan 0.000 0.458 310 E N 0.816 120.888 120.200 -0.212 0.000 2.047 310 E HA -0.193 4.163 4.350 0.011 0.000 0.191 310 E C 2.161 178.668 176.600 -0.156 0.000 0.987 310 E CA 0.884 57.195 56.400 -0.149 0.000 0.799 310 E CB -0.006 29.633 29.700 -0.103 0.000 0.752 310 E HN 0.251 nan 8.360 nan 0.000 0.449 311 Q N 0.223 119.919 119.800 -0.174 0.000 2.224 311 Q HA -0.139 4.208 4.340 0.011 0.000 0.203 311 Q C 1.910 177.795 176.000 -0.192 0.000 0.970 311 Q CA 0.746 56.468 55.803 -0.136 0.000 0.865 311 Q CB 0.208 28.909 28.738 -0.062 0.000 0.922 311 Q HN 0.154 nan 8.270 nan 0.000 0.445 312 E N 0.508 120.489 120.200 -0.365 0.000 2.152 312 E HA -0.180 4.177 4.350 0.011 0.000 0.192 312 E C 1.714 178.173 176.600 -0.235 0.000 0.983 312 E CA 0.889 57.057 56.400 -0.387 0.000 0.818 312 E CB 0.115 29.432 29.700 -0.638 0.000 0.758 312 E HN 0.282 nan 8.360 nan 0.000 0.467 313 E N 1.411 121.491 120.200 -0.201 0.000 2.107 313 E HA -0.150 4.207 4.350 0.011 0.000 0.191 313 E C 1.897 178.439 176.600 -0.098 0.000 0.982 313 E CA 1.147 57.468 56.400 -0.133 0.000 0.809 313 E CB -0.039 29.591 29.700 -0.116 0.000 0.756 313 E HN 0.240 nan 8.360 nan 0.000 0.459 314 E N -0.884 119.260 120.200 -0.094 0.000 2.204 314 E HA -0.103 4.254 4.350 0.011 0.000 0.194 314 E C 1.496 178.066 176.600 -0.050 0.000 0.989 314 E CA 0.861 57.223 56.400 -0.062 0.000 0.824 314 E CB -0.097 29.570 29.700 -0.054 0.000 0.756 314 E HN 0.334 nan 8.360 nan 0.000 0.477 315 A N -0.391 122.393 122.820 -0.060 0.000 2.178 315 A HA 0.247 4.573 4.320 0.011 0.000 0.211 315 A C 1.715 179.270 177.584 -0.049 0.000 1.157 315 A CA 0.937 52.950 52.037 -0.039 0.000 0.780 315 A CB -0.046 18.938 19.000 -0.027 0.000 0.828 315 A HN 0.413 nan 8.150 nan 0.000 0.476 316 G N -0.898 107.862 108.800 -0.067 0.000 2.176 316 G HA2 -0.239 3.728 3.960 0.011 0.000 0.253 316 G HA3 -0.239 3.728 3.960 0.011 0.000 0.253 316 G C 0.295 175.150 174.900 -0.074 0.000 0.979 316 G CA 0.227 45.290 45.100 -0.062 0.000 0.641 316 G HN 0.604 nan 8.290 nan 0.000 0.530 317 R N 0.041 120.479 120.500 -0.102 0.000 2.457 317 R HA 0.541 4.887 4.340 0.011 0.000 0.284 317 R C -0.090 176.136 176.300 -0.123 0.000 1.024 317 R CA -0.625 55.406 56.100 -0.116 0.000 1.025 317 R CB 0.628 30.834 30.300 -0.157 0.000 1.063 317 R HN 0.039 nan 8.270 nan 0.000 0.493 318 K N 1.699 122.043 120.400 -0.093 0.000 2.249 318 K HA 0.151 4.477 4.320 0.011 0.000 0.280 318 K C -0.537 176.017 176.600 -0.077 0.000 1.033 318 K CA -0.401 55.843 56.287 -0.072 0.000 0.946 318 K CB 0.515 32.990 32.500 -0.041 0.000 1.005 318 K HN 0.251 nan 8.250 nan 0.000 0.469 319 L N 2.818 124.006 121.223 -0.059 0.000 2.305 319 L HA 0.391 4.737 4.340 0.011 0.000 0.281 319 L C -0.449 176.476 176.870 0.091 0.000 1.085 319 L CA 0.375 55.207 54.840 -0.014 0.000 0.813 319 L CB 0.861 42.913 42.059 -0.012 0.000 1.157 319 L HN 0.817 nan 8.230 nan 0.000 0.436 320 T N 1.676 116.306 114.554 0.127 0.000 2.863 320 T HA 0.946 5.303 4.350 0.011 0.000 0.285 320 T C -0.209 174.613 174.700 0.204 0.000 1.009 320 T CA -0.310 61.878 62.100 0.146 0.000 0.989 320 T CB 1.668 70.577 68.868 0.068 0.000 1.004 320 T HN 0.967 nan 8.240 nan 0.000 0.455 321 G N 0.636 109.562 108.800 0.210 0.000 2.673 321 G HA2 0.502 4.469 3.960 0.011 0.000 0.292 321 G HA3 0.502 4.469 3.960 0.011 0.000 0.292 321 G C -2.112 172.849 174.900 0.102 0.000 1.450 321 G CA -0.745 44.422 45.100 0.111 0.000 0.837 321 G HN 0.717 nan 8.290 nan 0.000 0.505 322 D N 0.194 120.595 120.400 0.003 0.000 2.460 322 D HA 0.167 4.814 4.640 0.011 0.000 0.232 322 D C 0.702 177.083 176.300 0.134 0.000 1.079 322 D CA -0.893 53.161 54.000 0.089 0.000 0.864 322 D CB 0.936 41.738 40.800 0.002 0.000 1.048 322 D HN 0.395 nan 8.370 nan 0.000 0.523 323 W N 3.144 124.480 121.300 0.060 0.000 2.321 323 W HA -0.294 4.373 4.660 0.011 0.000 0.306 323 W C 2.208 178.769 176.519 0.070 0.000 1.217 323 W CA 2.689 60.082 57.345 0.081 0.000 1.257 323 W CB -0.148 29.415 29.460 0.173 0.000 1.145 323 W HN 0.493 nan 8.180 nan 0.000 0.509 324 T N -3.391 111.437 114.554 0.456 0.000 2.897 324 T HA -0.266 4.091 4.350 0.011 0.000 0.271 324 T C 1.298 176.088 174.700 0.151 0.000 1.084 324 T CA 1.547 63.850 62.100 0.338 0.000 1.123 324 T CB -0.727 68.375 68.868 0.390 0.000 0.865 324 T HN 0.333 nan 8.240 nan 0.000 0.496 325 W N 0.092 121.341 121.300 -0.085 0.000 2.842 325 W HA 0.542 5.208 4.660 0.010 0.000 0.267 325 W C 1.961 178.334 176.519 -0.243 0.000 1.219 325 W CA -0.688 56.579 57.345 -0.130 0.000 1.458 325 W CB 0.036 29.448 29.460 -0.080 0.000 1.006 325 W HN 0.147 nan 8.180 nan 0.000 0.603 326 L N 0.848 121.988 121.223 -0.137 0.000 2.156 326 L HA -0.004 4.342 4.340 0.011 0.000 0.208 326 L C 1.097 177.729 176.870 -0.396 0.000 1.095 326 L CA 0.475 55.089 54.840 -0.378 0.000 0.770 326 L CB -0.831 40.856 42.059 -0.619 0.000 0.914 326 L HN -0.127 nan 8.230 nan 0.000 0.439 327 I N -0.924 119.367 120.570 -0.466 0.000 2.556 327 I HA 0.217 4.393 4.170 0.011 0.000 0.284 327 I C -2.083 173.854 176.117 -0.301 0.000 1.114 327 I CA -1.904 59.129 61.300 -0.445 0.000 1.418 327 I CB -0.097 37.493 38.000 -0.683 0.000 1.394 327 I HN -0.180 nan 8.210 nan 0.000 0.552 328 P HA 0.178 nan 4.420 nan 0.000 0.271 328 P C -2.164 174.974 177.300 -0.270 0.000 1.218 328 P CA -1.459 61.493 63.100 -0.247 0.000 0.780 328 P CB 0.259 31.817 31.700 -0.237 0.000 0.901 329 P HA 0.089 nan 4.420 nan 0.000 0.245 329 P C 0.196 177.350 177.300 -0.243 0.000 1.212 329 P CA 0.890 63.844 63.100 -0.243 0.000 0.774 329 P CB 0.404 31.964 31.700 -0.233 0.000 0.999 330 I N -0.336 120.030 120.570 -0.340 0.000 2.498 330 I HA 0.122 4.298 4.170 0.011 0.000 0.290 330 I C 0.518 176.486 176.117 -0.249 0.000 1.032 330 I CA -0.963 60.153 61.300 -0.306 0.000 1.073 330 I CB 1.176 38.945 38.000 -0.385 0.000 1.251 330 I HN -0.180 nan 8.210 nan 0.000 0.426 331 S N 5.965 121.609 115.700 -0.093 0.000 3.559 331 S HA -0.098 4.379 4.470 0.011 0.000 0.369 331 S C -1.258 173.313 174.600 -0.048 0.000 0.987 331 S CA 0.354 58.548 58.200 -0.009 0.000 1.187 331 S CB -1.077 62.233 63.200 0.183 0.000 0.914 331 S HN 0.651 nan 8.310 nan 0.000 0.480 332 P HA -0.094 nan 4.420 nan 0.000 0.218 332 P C 1.283 178.408 177.300 -0.292 0.000 1.148 332 P CA 1.516 64.518 63.100 -0.163 0.000 0.822 332 P CB -0.037 31.595 31.700 -0.114 0.000 0.784 333 A N 0.021 122.459 122.820 -0.636 0.000 2.209 333 A HA 0.197 4.523 4.320 0.011 0.000 0.212 333 A C 2.211 179.767 177.584 -0.045 0.000 1.158 333 A CA 1.167 52.752 52.037 -0.752 0.000 0.742 333 A CB -1.043 17.417 19.000 -0.899 0.000 0.790 333 A HN 0.248 nan 8.150 nan 0.000 0.472 334 A N -0.298 122.539 122.820 0.029 0.000 2.251 334 A HA 0.335 4.662 4.320 0.011 0.000 0.209 334 A C 1.290 179.015 177.584 0.235 0.000 1.187 334 A CA 1.028 53.155 52.037 0.150 0.000 0.823 334 A CB -0.538 18.571 19.000 0.182 0.000 0.846 334 A HN 0.567 nan 8.150 nan 0.000 0.486 335 T N -3.819 110.880 114.554 0.242 0.000 2.940 335 T HA 0.392 4.748 4.350 0.011 0.000 0.288 335 T C 1.040 175.967 174.700 0.379 0.000 1.033 335 T CA 0.093 62.370 62.100 0.295 0.000 1.033 335 T CB 0.823 69.817 68.868 0.209 0.000 1.079 335 T HN 0.437 nan 8.240 nan 0.000 0.496 336 H N 1.328 120.594 119.070 0.327 0.000 2.462 336 H HA 0.028 4.590 4.556 0.011 0.000 0.292 336 H C 1.705 177.291 175.328 0.430 0.000 1.049 336 H CA 1.150 57.422 56.048 0.373 0.000 1.334 336 H CB -0.533 29.394 29.762 0.275 0.000 1.404 336 H HN 0.671 nan 8.280 nan 0.000 0.544 337 I N 0.317 120.672 120.570 -0.358 0.000 2.194 337 I HA -0.289 3.888 4.170 0.011 0.000 0.246 337 I C 2.564 178.808 176.117 0.212 0.000 1.093 337 I CA 1.810 63.054 61.300 -0.093 0.000 1.355 337 I CB -0.619 37.278 38.000 -0.173 0.000 1.046 337 I HN 0.102 nan 8.210 nan 0.000 0.413 338 F N 1.403 121.349 119.950 -0.007 0.000 2.134 338 F HA -0.237 4.296 4.527 0.010 0.000 0.299 338 F C 2.172 178.102 175.800 0.217 0.000 1.097 338 F CA 1.802 59.851 58.000 0.083 0.000 1.264 338 F CB -0.331 38.555 39.000 -0.190 0.000 1.001 338 F HN 0.131 nan 8.300 nan 0.000 0.479 339 H N -0.188 119.171 119.070 0.481 0.000 2.547 339 H HA 0.184 4.746 4.556 0.011 0.000 0.274 339 H C 0.053 175.485 175.328 0.172 0.000 1.024 339 H CA 0.048 56.280 56.048 0.306 0.000 1.155 339 H CB -0.149 29.795 29.762 0.303 0.000 1.344 339 H HN 0.276 nan 8.280 nan 0.000 0.598 340 R N -1.217 119.426 120.500 0.239 0.000 2.831 340 R HA 0.606 4.952 4.340 0.011 0.000 0.266 340 R C -1.042 175.233 176.300 -0.041 0.000 1.051 340 R CA -0.975 55.154 56.100 0.048 0.000 0.943 340 R CB 1.165 31.453 30.300 -0.020 0.000 1.228 340 R HN 0.046 nan 8.270 nan 0.000 0.467 341 S N -0.336 115.238 115.700 -0.210 0.000 2.638 341 S HA 0.650 5.126 4.470 0.011 0.000 0.298 341 S C -1.048 173.335 174.600 -0.363 0.000 1.111 341 S CA -0.745 57.340 58.200 -0.192 0.000 1.027 341 S CB 0.829 63.939 63.200 -0.150 0.000 1.064 341 S HN 0.500 nan 8.310 nan 0.000 0.525 342 Y N -0.450 119.933 120.300 0.138 0.000 2.492 342 Y HA 0.433 4.990 4.550 0.011 0.000 0.346 342 Y C -0.541 175.417 175.900 0.098 0.000 0.997 342 Y CA -1.025 57.166 58.100 0.153 0.000 1.025 342 Y CB 1.519 40.120 38.460 0.235 0.000 1.263 342 Y HN 0.745 nan 8.280 nan 0.000 0.454 343 D N 1.380 121.913 120.400 0.222 0.000 2.325 343 D HA 0.040 4.687 4.640 0.011 0.000 0.251 343 D C 0.038 176.422 176.300 0.140 0.000 1.196 343 D CA 0.150 54.230 54.000 0.132 0.000 0.866 343 D CB 0.596 41.446 40.800 0.083 0.000 1.101 343 D HN 0.478 nan 8.370 nan 0.000 0.476 344 N N 2.311 121.078 118.700 0.111 0.000 2.484 344 N HA 0.047 4.794 4.740 0.011 0.000 0.245 344 N C -0.939 174.602 175.510 0.051 0.000 1.184 344 N CA -0.175 52.926 53.050 0.085 0.000 0.884 344 N CB -0.003 38.535 38.487 0.086 0.000 1.182 344 N HN 0.123 nan 8.380 nan 0.000 0.493 345 S N 0.413 116.142 115.700 0.048 0.000 2.565 345 S HA 0.296 4.772 4.470 0.011 0.000 0.274 345 S C 0.185 174.798 174.600 0.021 0.000 1.309 345 S CA -0.528 57.693 58.200 0.034 0.000 1.043 345 S CB 0.777 63.995 63.200 0.031 0.000 0.939 345 S HN 0.146 nan 8.310 nan 0.000 0.504 346 I N 3.927 124.514 120.570 0.028 0.000 2.322 346 I HA 0.247 4.423 4.170 0.011 0.000 0.292 346 I C -0.139 175.998 176.117 0.035 0.000 1.060 346 I CA -0.218 61.096 61.300 0.024 0.000 1.309 346 I CB 0.113 38.169 38.000 0.094 0.000 1.415 346 I HN 0.222 nan 8.210 nan 0.000 0.492 347 V N 7.522 127.434 119.914 -0.002 0.000 2.435 347 V HA 0.367 4.494 4.120 0.011 0.000 0.290 347 V C 0.390 176.484 176.094 -0.000 0.000 1.030 347 V CA -0.978 61.325 62.300 0.005 0.000 0.881 347 V CB 2.037 33.850 31.823 -0.016 0.000 0.983 347 V HN 0.604 nan 8.190 nan 0.000 0.445 348 K N 5.314 125.741 120.400 0.045 0.000 2.130 348 K HA 0.480 4.807 4.320 0.011 0.000 0.268 348 K C -2.436 174.195 176.600 0.050 0.000 0.983 348 K CA -1.569 54.753 56.287 0.058 0.000 0.893 348 K CB 1.426 33.990 32.500 0.107 0.000 1.066 348 K HN 0.461 nan 8.250 nan 0.000 0.450 349 P HA 0.077 nan 4.420 nan 0.000 0.271 349 P C -0.883 176.302 177.300 -0.193 0.000 1.218 349 P CA -0.127 62.927 63.100 -0.078 0.000 0.780 349 P CB 0.727 32.353 31.700 -0.122 0.000 0.901 350 N N 0.479 118.996 118.700 -0.304 0.000 3.020 350 N HA 0.294 5.040 4.740 0.011 0.000 0.248 350 N C -1.589 173.446 175.510 -0.792 0.000 1.480 350 N CA -0.422 52.281 53.050 -0.578 0.000 0.874 350 N CB 1.043 39.098 38.487 -0.720 0.000 1.433 350 N HN 0.201 nan 8.380 nan 0.000 0.530 351 Y N 0.494 120.453 120.300 -0.569 0.000 2.330 351 Y HA 0.555 5.111 4.550 0.010 0.000 0.336 351 Y C -0.268 175.265 175.900 -0.611 0.000 1.036 351 Y CA -0.286 57.584 58.100 -0.383 0.000 1.125 351 Y CB 0.901 39.174 38.460 -0.313 0.000 1.194 351 Y HN 0.273 nan 8.280 nan 0.000 0.469 352 F N 0.791 120.756 119.950 0.026 0.000 2.593 352 F HA 0.486 5.019 4.527 0.011 0.000 0.320 352 F C -0.870 174.955 175.800 0.041 0.000 1.060 352 F CA -1.436 56.532 58.000 -0.054 0.000 0.940 352 F CB 1.081 40.064 39.000 -0.029 0.000 1.268 352 F HN 0.255 nan 8.300 nan 0.000 0.475 353 Y N 1.355 121.816 120.300 0.270 0.000 2.304 353 Y HA 0.390 4.947 4.550 0.011 0.000 0.327 353 Y C 0.096 176.080 175.900 0.140 0.000 1.209 353 Y CA -0.938 57.261 58.100 0.165 0.000 1.299 353 Y CB 0.686 39.212 38.460 0.111 0.000 1.249 353 Y HN 0.431 nan 8.280 nan 0.000 0.519 354 Q N 0.392 120.354 119.800 0.270 0.000 2.456 354 Q HA 0.446 4.792 4.340 0.011 0.000 0.283 354 Q C -1.563 174.462 176.000 0.042 0.000 1.084 354 Q CA -1.277 54.608 55.803 0.138 0.000 0.801 354 Q CB 2.015 30.829 28.738 0.126 0.000 1.434 354 Q HN 0.418 nan 8.270 nan 0.000 0.419 355 D N 1.783 122.173 120.400 -0.016 0.000 2.455 355 D HA 0.066 4.712 4.640 0.011 0.000 0.241 355 D C -0.555 175.627 176.300 -0.196 0.000 1.138 355 D CA 0.362 54.300 54.000 -0.103 0.000 0.877 355 D CB 0.741 41.483 40.800 -0.096 0.000 1.187 355 D HN 0.281 nan 8.370 nan 0.000 0.451 356 K N 3.316 123.517 120.400 -0.330 0.000 2.349 356 K HA 0.119 4.445 4.320 0.011 0.000 0.288 356 K C -1.520 174.675 176.600 -0.674 0.000 1.058 356 K CA -1.254 54.661 56.287 -0.621 0.000 0.953 356 K CB 0.903 32.839 32.500 -0.940 0.000 0.997 356 K HN 0.136 nan 8.250 nan 0.000 0.477 357 P HA -0.149 nan 4.420 nan 0.000 0.220 357 P C -0.315 176.564 177.300 -0.701 0.000 1.148 357 P CA 1.145 63.811 63.100 -0.723 0.000 0.803 357 P CB 0.046 31.093 31.700 -1.087 0.000 0.782 358 Y N -1.421 118.428 120.300 -0.752 0.000 2.378 358 Y HA 0.447 5.004 4.550 0.011 0.000 0.351 358 Y C 0.882 176.662 175.900 -0.200 0.000 1.351 358 Y CA -1.554 56.313 58.100 -0.389 0.000 1.616 358 Y CB -0.448 37.868 38.460 -0.239 0.000 1.622 358 Y HN -0.170 nan 8.280 nan 0.000 0.568 359 E N 0.000 120.216 120.200 0.027 0.000 2.725 359 E HA 0.000 4.356 4.350 0.011 0.000 0.291 359 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 359 E CB 0.000 29.610 29.700 -0.150 0.000 0.812 359 E HN 0.000 nan 8.360 nan 0.000 0.440