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 2q94_1_A DATA FIRST_RESID 2 DATA SEQUENCE AISIKTPEDI EKMRVAGRLA AEVLEMIEPY VKPGVSTGEL DRICNDYIVN DATA SEQUENCE EQHAVSACLG YHGYPKSVCI SINEVVCHGI PDDAKLLKDG DIVNIDVTVI DATA SEQUENCE KDGFHGDTSK MFIVGKPTIM GERLCRITQE SLYLALRMVK PGINLREIGA DATA SEQUENCE AIQKFVEAEG FSVVREYCGH GIGRGFHEEP QVLHYDSRET NVVLKPGMTF DATA SEQUENCE TIEPMVNAGK KEIRTMKDGW TVKTKDRSLS AQYEHTIVVT DNGCEILTLR DATA SEQUENCE KDDTIPAIIS HD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.601 177.584 0.028 0.000 1.274 2 A CA 0.000 52.049 52.037 0.020 0.000 0.836 2 A CB 0.000 19.014 19.000 0.023 0.000 0.831 3 I N 2.250 122.838 120.570 0.030 0.000 2.353 3 I HA 0.375 4.684 4.170 0.231 0.000 0.293 3 I C 1.057 177.210 176.117 0.059 0.000 0.992 3 I CA -0.178 61.148 61.300 0.044 0.000 1.268 3 I CB 1.026 39.047 38.000 0.036 0.000 1.387 3 I HN 0.765 nan 8.210 nan 0.000 0.478 4 S N 6.859 122.604 115.700 0.075 0.000 2.531 4 S HA 0.417 5.026 4.470 0.231 0.000 0.279 4 S C -0.176 174.480 174.600 0.093 0.000 1.305 4 S CA -0.666 57.584 58.200 0.083 0.000 1.058 4 S CB 0.890 64.147 63.200 0.094 0.000 0.899 4 S HN 0.348 nan 8.310 nan 0.000 0.493 5 I N 2.695 123.313 120.570 0.080 0.000 2.306 5 I HA 0.305 4.614 4.170 0.231 0.000 0.288 5 I C 0.274 176.440 176.117 0.080 0.000 1.036 5 I CA -0.667 60.679 61.300 0.077 0.000 1.221 5 I CB 0.317 38.352 38.000 0.058 0.000 1.385 5 I HN 0.604 nan 8.210 nan 0.000 0.472 6 K N 4.056 124.510 120.400 0.090 0.000 2.436 6 K HA 0.127 4.586 4.320 0.231 0.000 0.275 6 K C 0.733 177.362 176.600 0.048 0.000 0.999 6 K CA 0.055 56.395 56.287 0.088 0.000 0.980 6 K CB 0.370 32.920 32.500 0.085 0.000 0.919 6 K HN 0.731 nan 8.250 nan 0.000 0.484 7 T N 0.301 114.881 114.554 0.042 0.000 2.849 7 T HA 0.223 4.712 4.350 0.231 0.000 0.284 7 T C -1.728 172.961 174.700 -0.017 0.000 1.004 7 T CA -1.815 60.295 62.100 0.018 0.000 1.021 7 T CB 1.029 69.913 68.868 0.026 0.000 1.013 7 T HN 0.253 nan 8.240 nan 0.000 0.527 8 P HA -0.119 nan 4.420 nan 0.000 0.216 8 P C 1.199 178.460 177.300 -0.066 0.000 1.150 8 P CA 1.156 64.233 63.100 -0.038 0.000 0.843 8 P CB 0.052 31.736 31.700 -0.026 0.000 0.787 9 E N -0.735 119.427 120.200 -0.062 0.000 2.072 9 E HA -0.157 4.332 4.350 0.231 0.000 0.191 9 E C 1.768 178.256 176.600 -0.187 0.000 0.985 9 E CA 1.189 57.535 56.400 -0.090 0.000 0.801 9 E CB -0.992 28.679 29.700 -0.048 0.000 0.750 9 E HN 0.289 nan 8.360 nan 0.000 0.452 10 D N 0.291 120.576 120.400 -0.191 0.000 2.117 10 D HA -0.116 4.663 4.640 0.231 0.000 0.197 10 D C 2.022 178.033 176.300 -0.481 0.000 0.987 10 D CA 0.824 54.566 54.000 -0.431 0.000 0.829 10 D CB -0.221 40.525 40.800 -0.090 0.000 0.961 10 D HN 0.193 nan 8.370 nan 0.000 0.460 11 I N 0.783 121.221 120.570 -0.220 0.000 2.264 11 I HA -0.258 4.051 4.170 0.231 0.000 0.248 11 I C 2.370 178.379 176.117 -0.179 0.000 1.111 11 I CA 1.008 62.214 61.300 -0.158 0.000 1.382 11 I CB -0.127 37.823 38.000 -0.083 0.000 1.060 11 I HN -0.076 nan 8.210 nan 0.000 0.418 12 E N 1.590 121.682 120.200 -0.180 0.000 2.106 12 E HA -0.196 4.292 4.350 0.231 0.000 0.192 12 E C 2.013 178.500 176.600 -0.188 0.000 0.984 12 E CA 1.496 57.807 56.400 -0.148 0.000 0.806 12 E CB -0.025 29.606 29.700 -0.116 0.000 0.750 12 E HN 0.306 nan 8.360 nan 0.000 0.458 13 K N -0.579 119.626 120.400 -0.325 0.000 2.148 13 K HA -0.036 4.422 4.320 0.231 0.000 0.204 13 K C 1.965 178.405 176.600 -0.266 0.000 1.050 13 K CA 1.121 57.195 56.287 -0.354 0.000 0.942 13 K CB -0.052 32.041 32.500 -0.678 0.000 0.724 13 K HN 0.209 nan 8.250 nan 0.000 0.446 14 M N 0.475 119.898 119.600 -0.296 0.000 2.254 14 M HA -0.078 4.541 4.480 0.231 0.000 0.265 14 M C 1.865 178.134 176.300 -0.051 0.000 1.066 14 M CA 1.445 56.692 55.300 -0.089 0.000 1.123 14 M CB -0.593 31.977 32.600 -0.051 0.000 1.388 14 M HN 0.102 nan 8.290 nan 0.000 0.425 15 R N -0.476 119.976 120.500 -0.080 0.000 2.081 15 R HA -0.086 4.393 4.340 0.231 0.000 0.235 15 R C 2.227 178.505 176.300 -0.036 0.000 1.131 15 R CA 1.209 57.277 56.100 -0.054 0.000 0.960 15 R CB -0.562 29.701 30.300 -0.062 0.000 0.856 15 R HN 0.217 nan 8.270 nan 0.000 0.436 16 V N 1.027 120.915 119.914 -0.044 0.000 2.307 16 V HA -0.227 4.032 4.120 0.231 0.000 0.245 16 V C 2.488 178.577 176.094 -0.007 0.000 1.045 16 V CA 1.994 64.279 62.300 -0.025 0.000 1.024 16 V CB -0.738 31.067 31.823 -0.031 0.000 0.651 16 V HN 0.388 nan 8.190 nan 0.000 0.449 17 A N 0.526 123.347 122.820 0.001 0.000 1.902 17 A HA -0.071 4.388 4.320 0.231 0.000 0.217 17 A C 2.408 180.003 177.584 0.018 0.000 1.181 17 A CA 1.914 53.960 52.037 0.015 0.000 0.623 17 A CB -1.208 17.822 19.000 0.050 0.000 0.818 17 A HN 0.528 nan 8.150 nan 0.000 0.443 18 G N -0.585 108.228 108.800 0.022 0.000 2.418 18 G HA2 -0.252 3.847 3.960 0.231 0.000 0.217 18 G HA3 -0.252 3.847 3.960 0.231 0.000 0.217 18 G C 1.738 176.659 174.900 0.035 0.000 1.158 18 G CA 1.027 46.145 45.100 0.031 0.000 0.771 18 G HN 0.572 nan 8.290 nan 0.000 0.545 19 R N -0.010 120.503 120.500 0.022 0.000 2.081 19 R HA 0.060 4.538 4.340 0.231 0.000 0.235 19 R C 2.529 178.857 176.300 0.047 0.000 1.131 19 R CA 1.011 57.129 56.100 0.030 0.000 0.960 19 R CB -0.357 29.952 30.300 0.015 0.000 0.856 19 R HN 0.388 nan 8.270 nan 0.000 0.436 20 L N 0.300 121.544 121.223 0.035 0.000 2.046 20 L HA -0.140 4.338 4.340 0.231 0.000 0.208 20 L C 2.770 179.681 176.870 0.067 0.000 1.077 20 L CA 1.335 56.202 54.840 0.045 0.000 0.747 20 L CB -0.654 41.409 42.059 0.007 0.000 0.896 20 L HN 0.339 nan 8.230 nan 0.000 0.432 21 A N 0.192 123.041 122.820 0.047 0.000 1.883 21 A HA -0.212 4.247 4.320 0.231 0.000 0.217 21 A C 2.551 180.181 177.584 0.077 0.000 1.186 21 A CA 1.904 53.972 52.037 0.050 0.000 0.624 21 A CB -0.786 18.236 19.000 0.036 0.000 0.822 21 A HN 0.410 nan 8.150 nan 0.000 0.444 22 A N -0.225 122.646 122.820 0.085 0.000 1.908 22 A HA -0.203 4.255 4.320 0.231 0.000 0.218 22 A C 1.883 179.526 177.584 0.098 0.000 1.181 22 A CA 1.728 53.825 52.037 0.099 0.000 0.627 22 A CB -0.594 18.468 19.000 0.104 0.000 0.818 22 A HN 0.656 nan 8.150 nan 0.000 0.445 23 E N -0.402 119.863 120.200 0.108 0.000 2.268 23 E HA -0.082 4.407 4.350 0.231 0.000 0.195 23 E C 1.840 178.513 176.600 0.123 0.000 0.995 23 E CA 0.934 57.412 56.400 0.131 0.000 0.836 23 E CB -0.190 29.617 29.700 0.177 0.000 0.763 23 E HN 0.449 nan 8.360 nan 0.000 0.491 24 V N 1.241 121.237 119.914 0.137 0.000 2.358 24 V HA -0.234 4.025 4.120 0.231 0.000 0.246 24 V C 2.210 178.316 176.094 0.021 0.000 1.047 24 V CA 1.344 63.690 62.300 0.077 0.000 1.035 24 V CB -0.343 31.547 31.823 0.110 0.000 0.658 24 V HN 0.286 nan 8.190 nan 0.000 0.452 25 L N -0.348 120.927 121.223 0.086 0.000 2.056 25 L HA -0.164 4.314 4.340 0.231 0.000 0.207 25 L C 2.594 179.565 176.870 0.169 0.000 1.078 25 L CA 1.604 56.544 54.840 0.166 0.000 0.749 25 L CB -0.620 41.533 42.059 0.156 0.000 0.901 25 L HN 0.393 nan 8.230 nan 0.000 0.433 26 E N -0.327 119.931 120.200 0.097 0.000 2.106 26 E HA -0.251 4.238 4.350 0.231 0.000 0.192 26 E C 2.198 178.819 176.600 0.033 0.000 0.984 26 E CA 1.078 57.525 56.400 0.078 0.000 0.806 26 E CB -0.133 29.602 29.700 0.059 0.000 0.750 26 E HN 0.370 nan 8.360 nan 0.000 0.458 27 M N 0.919 120.482 119.600 -0.062 0.000 2.132 27 M HA -0.115 4.503 4.480 0.231 0.000 0.263 27 M C 2.148 178.430 176.300 -0.029 0.000 1.065 27 M CA 1.279 56.475 55.300 -0.173 0.000 1.122 27 M CB -0.212 32.004 32.600 -0.640 0.000 1.365 27 M HN 0.122 nan 8.290 nan 0.000 0.411 28 I N 1.280 121.838 120.570 -0.020 0.000 2.761 28 I HA -0.167 4.142 4.170 0.231 0.000 0.261 28 I C 1.995 178.146 176.117 0.056 0.000 1.198 28 I CA 1.066 62.388 61.300 0.037 0.000 1.482 28 I CB -0.512 37.420 38.000 -0.114 0.000 1.100 28 I HN 0.370 nan 8.210 nan 0.000 0.445 29 E N 1.779 122.033 120.200 0.090 0.000 2.113 29 E HA -0.253 4.235 4.350 0.231 0.000 0.210 29 E C -0.559 176.055 176.600 0.024 0.000 1.040 29 E CA 2.581 59.069 56.400 0.146 0.000 0.847 29 E CB -1.682 28.157 29.700 0.231 0.000 0.755 29 E HN 0.323 nan 8.360 nan 0.000 0.459 30 P HA -0.100 nan 4.420 nan 0.000 0.220 30 P C 0.627 177.785 177.300 -0.238 0.000 1.148 30 P CA 1.244 64.240 63.100 -0.173 0.000 0.803 30 P CB -0.167 31.354 31.700 -0.298 0.000 0.782 31 Y N -1.439 118.796 120.300 -0.108 0.000 2.519 31 Y HA 0.008 4.697 4.550 0.231 0.000 0.287 31 Y C 1.062 176.876 175.900 -0.145 0.000 1.128 31 Y CA 0.070 58.099 58.100 -0.117 0.000 1.282 31 Y CB -0.568 37.814 38.460 -0.130 0.000 1.027 31 Y HN -0.319 nan 8.280 nan 0.000 0.551 32 V N 3.954 123.827 119.914 -0.068 0.000 2.242 32 V HA 0.078 4.336 4.120 0.231 0.000 0.242 32 V C -0.005 176.050 176.094 -0.066 0.000 1.240 32 V CA -0.126 62.083 62.300 -0.152 0.000 1.211 32 V CB -1.442 30.142 31.823 -0.398 0.000 1.338 32 V HN 0.241 nan 8.190 nan 0.000 0.499 33 K N 3.815 124.191 120.400 -0.039 0.000 2.495 33 K HA 0.740 5.198 4.320 0.231 0.000 0.268 33 K C -3.317 173.274 176.600 -0.015 0.000 1.008 33 K CA -2.476 53.798 56.287 -0.021 0.000 0.882 33 K CB 1.759 34.245 32.500 -0.023 0.000 1.443 33 K HN 0.024 nan 8.250 nan 0.000 0.447 34 P HA 0.022 nan 4.420 nan 0.000 0.264 34 P C 0.457 177.753 177.300 -0.006 0.000 1.193 34 P CA 1.516 64.612 63.100 -0.006 0.000 0.763 34 P CB 0.632 32.331 31.700 -0.003 0.000 0.810 35 G N 1.475 110.271 108.800 -0.006 0.000 2.279 35 G HA2 -0.234 3.864 3.960 0.231 0.000 0.223 35 G HA3 -0.234 3.864 3.960 0.231 0.000 0.223 35 G C 0.187 175.083 174.900 -0.005 0.000 1.015 35 G CA -0.023 45.074 45.100 -0.005 0.000 0.621 35 G HN 0.671 nan 8.290 nan 0.000 0.506 36 V N 2.806 122.716 119.914 -0.007 0.000 2.811 36 V HA 0.600 4.859 4.120 0.231 0.000 0.302 36 V C 1.037 177.120 176.094 -0.018 0.000 1.063 36 V CA 0.671 62.967 62.300 -0.007 0.000 1.088 36 V CB 1.492 33.314 31.823 -0.001 0.000 0.982 36 V HN 1.352 nan 8.190 nan 0.000 0.485 37 S N 3.158 118.846 115.700 -0.021 0.000 2.616 37 S HA 0.242 4.851 4.470 0.231 0.000 0.277 37 S C 1.184 175.761 174.600 -0.038 0.000 1.234 37 S CA 0.097 58.282 58.200 -0.025 0.000 1.028 37 S CB 1.402 64.588 63.200 -0.022 0.000 0.988 37 S HN 1.067 nan 8.310 nan 0.000 0.522 38 T N -0.645 113.889 114.554 -0.035 0.000 2.915 38 T HA 0.056 4.545 4.350 0.231 0.000 0.269 38 T C 1.908 176.581 174.700 -0.045 0.000 1.071 38 T CA 0.965 63.040 62.100 -0.042 0.000 1.132 38 T CB -1.128 67.724 68.868 -0.025 0.000 0.878 38 T HN 0.815 nan 8.240 nan 0.000 0.479 39 G N 1.193 109.969 108.800 -0.039 0.000 2.418 39 G HA2 -0.189 3.909 3.960 0.231 0.000 0.217 39 G HA3 -0.189 3.909 3.960 0.231 0.000 0.217 39 G C 1.433 176.300 174.900 -0.055 0.000 1.158 39 G CA 0.823 45.898 45.100 -0.042 0.000 0.771 39 G HN 0.637 nan 8.290 nan 0.000 0.545 40 E N -0.014 120.152 120.200 -0.058 0.000 2.072 40 E HA -0.028 4.460 4.350 0.231 0.000 0.191 40 E C 2.534 179.063 176.600 -0.118 0.000 0.985 40 E CA 0.371 56.726 56.400 -0.076 0.000 0.801 40 E CB -0.193 29.471 29.700 -0.060 0.000 0.750 40 E HN 0.439 nan 8.360 nan 0.000 0.452 41 L N 0.755 121.908 121.223 -0.116 0.000 2.079 41 L HA -0.224 4.255 4.340 0.231 0.000 0.210 41 L C 2.359 179.145 176.870 -0.141 0.000 1.081 41 L CA 1.775 56.521 54.840 -0.157 0.000 0.752 41 L CB -0.494 41.483 42.059 -0.137 0.000 0.896 41 L HN 0.277 nan 8.230 nan 0.000 0.433 42 D N -0.064 120.281 120.400 -0.093 0.000 2.117 42 D HA -0.182 4.596 4.640 0.231 0.000 0.197 42 D C 2.309 178.567 176.300 -0.070 0.000 0.987 42 D CA 1.198 55.160 54.000 -0.065 0.000 0.829 42 D CB 0.148 40.924 40.800 -0.039 0.000 0.961 42 D HN 0.117 nan 8.370 nan 0.000 0.460 43 R N -0.125 120.327 120.500 -0.080 0.000 2.092 43 R HA -0.019 4.459 4.340 0.231 0.000 0.231 43 R C 2.509 178.751 176.300 -0.097 0.000 1.119 43 R CA 1.090 57.145 56.100 -0.074 0.000 0.970 43 R CB -0.299 29.959 30.300 -0.068 0.000 0.864 43 R HN 0.355 nan 8.270 nan 0.000 0.440 44 I N 0.059 120.532 120.570 -0.162 0.000 2.226 44 I HA -0.331 3.978 4.170 0.231 0.000 0.245 44 I C 2.310 178.338 176.117 -0.149 0.000 1.100 44 I CA 0.976 62.136 61.300 -0.234 0.000 1.374 44 I CB -0.317 37.386 38.000 -0.495 0.000 1.057 44 I HN 0.258 nan 8.210 nan 0.000 0.413 45 C N 0.278 119.504 119.300 -0.123 0.000 2.446 45 C HA -0.149 4.449 4.460 0.231 0.000 0.277 45 C C 2.728 177.730 174.990 0.020 0.000 1.275 45 C CA 0.998 59.990 59.018 -0.043 0.000 1.727 45 C CB -1.409 26.303 27.740 -0.047 0.000 2.010 45 C HN 0.566 nan 8.230 nan 0.000 0.486 46 N N 0.850 119.543 118.700 -0.012 0.000 2.120 46 N HA -0.151 4.727 4.740 0.231 0.000 0.188 46 N C 1.161 176.667 175.510 -0.006 0.000 1.024 46 N CA 1.451 54.497 53.050 -0.007 0.000 0.852 46 N CB -0.305 38.172 38.487 -0.018 0.000 1.003 46 N HN 0.475 nan 8.380 nan 0.000 0.424 47 D N -0.162 120.233 120.400 -0.008 0.000 2.149 47 D HA -0.179 4.600 4.640 0.231 0.000 0.198 47 D C 1.636 177.939 176.300 0.005 0.000 0.990 47 D CA 0.819 54.813 54.000 -0.010 0.000 0.839 47 D CB -0.437 40.355 40.800 -0.013 0.000 0.948 47 D HN 0.386 nan 8.370 nan 0.000 0.460 48 Y N 1.334 121.579 120.300 -0.092 0.000 2.163 48 Y HA -0.129 4.558 4.550 0.229 0.000 0.288 48 Y C 2.271 178.111 175.900 -0.099 0.000 1.136 48 Y CA 1.102 59.148 58.100 -0.090 0.000 1.147 48 Y CB -0.352 38.062 38.460 -0.076 0.000 0.987 48 Y HN -0.110 nan 8.280 nan 0.000 0.509 49 I N -1.301 119.252 120.570 -0.028 0.000 2.179 49 I HA -0.306 4.003 4.170 0.231 0.000 0.242 49 I C 2.163 178.181 176.117 -0.166 0.000 1.088 49 I CA 1.312 62.547 61.300 -0.107 0.000 1.357 49 I CB -0.518 37.465 38.000 -0.028 0.000 1.051 49 I HN 0.062 nan 8.210 nan 0.000 0.409 50 V N 1.054 120.896 119.914 -0.120 0.000 2.283 50 V HA -0.194 4.065 4.120 0.231 0.000 0.243 50 V C 2.024 178.012 176.094 -0.176 0.000 1.039 50 V CA 1.871 64.108 62.300 -0.105 0.000 1.016 50 V CB -0.727 31.065 31.823 -0.053 0.000 0.650 50 V HN 0.431 nan 8.190 nan 0.000 0.449 51 N N -0.360 118.219 118.700 -0.202 0.000 2.333 51 N HA -0.066 4.813 4.740 0.231 0.000 0.178 51 N C 1.757 176.959 175.510 -0.513 0.000 1.018 51 N CA 0.884 53.784 53.050 -0.249 0.000 0.882 51 N CB -0.010 38.406 38.487 -0.120 0.000 0.984 51 N HN 0.468 nan 8.380 nan 0.000 0.434 52 E N 0.863 120.730 120.200 -0.556 0.000 2.162 52 E HA 0.087 4.575 4.350 0.231 0.000 0.193 52 E C 1.633 177.811 176.600 -0.703 0.000 0.953 52 E CA 0.475 56.493 56.400 -0.635 0.000 0.849 52 E CB -0.060 29.225 29.700 -0.692 0.000 0.810 52 E HN 0.423 nan 8.360 nan 0.000 0.470 53 Q N 0.030 119.445 119.800 -0.642 0.000 2.398 53 Q HA 0.014 4.493 4.340 0.231 0.000 0.204 53 Q C -0.419 175.460 176.000 -0.202 0.000 0.932 53 Q CA 0.130 55.706 55.803 -0.378 0.000 0.916 53 Q CB 0.195 28.753 28.738 -0.299 0.000 1.024 53 Q HN 0.326 nan 8.270 nan 0.000 0.504 54 H N -1.111 117.878 119.070 -0.135 0.000 2.756 54 H HA -0.160 4.534 4.556 0.230 0.000 0.315 54 H C -0.284 174.998 175.328 -0.077 0.000 1.210 54 H CA 0.837 56.832 56.048 -0.089 0.000 1.150 54 H CB -1.667 28.052 29.762 -0.072 0.000 1.463 54 H HN 0.426 nan 8.280 nan 0.000 0.427 55 A N -0.254 122.549 122.820 -0.029 0.000 2.539 55 A HA 0.904 5.363 4.320 0.231 0.000 0.272 55 A C 0.159 177.712 177.584 -0.052 0.000 1.286 55 A CA -0.024 51.989 52.037 -0.041 0.000 0.792 55 A CB 1.889 20.851 19.000 -0.063 0.000 1.355 55 A HN 0.587 nan 8.150 nan 0.000 0.472 56 V N -2.394 117.478 119.914 -0.069 0.000 2.971 56 V HA 0.773 5.032 4.120 0.231 0.000 0.309 56 V C -0.090 175.952 176.094 -0.086 0.000 1.130 56 V CA -0.192 62.070 62.300 -0.063 0.000 0.964 56 V CB 1.180 32.972 31.823 -0.050 0.000 1.029 56 V HN 1.363 nan 8.190 nan 0.000 0.427 57 S N 2.570 118.233 115.700 -0.062 0.000 2.505 57 S HA 0.567 5.175 4.470 0.231 0.000 0.276 57 S C 1.279 175.827 174.600 -0.087 0.000 1.274 57 S CA 0.161 58.316 58.200 -0.075 0.000 1.053 57 S CB 1.052 64.233 63.200 -0.032 0.000 0.919 57 S HN 1.835 nan 8.310 nan 0.000 0.490 58 A N 4.105 126.816 122.820 -0.183 0.000 2.119 58 A HA 0.074 4.532 4.320 0.231 0.000 0.216 58 A C 2.059 179.590 177.584 -0.090 0.000 1.152 58 A CA 0.694 52.611 52.037 -0.199 0.000 0.708 58 A CB -0.901 17.825 19.000 -0.457 0.000 0.805 58 A HN 0.943 nan 8.150 nan 0.000 0.460 59 C N -1.243 118.015 119.300 -0.070 0.000 2.500 59 C HA 0.119 4.718 4.460 0.231 0.000 0.279 59 C C 1.229 176.341 174.990 0.203 0.000 1.288 59 C CA -0.328 58.720 59.018 0.050 0.000 1.710 59 C CB -1.474 26.234 27.740 -0.053 0.000 2.052 59 C HN 0.579 nan 8.230 nan 0.000 0.488 60 L N 2.080 123.394 121.223 0.152 0.000 2.745 60 L HA 0.340 4.819 4.340 0.231 0.000 0.273 60 L C 1.217 178.187 176.870 0.167 0.000 1.156 60 L CA 1.559 56.489 54.840 0.149 0.000 0.982 60 L CB -0.668 41.435 42.059 0.073 0.000 1.295 60 L HN 0.622 nan 8.230 nan 0.000 0.483 61 G N 3.117 112.025 108.800 0.180 0.000 2.195 61 G HA2 -0.360 3.739 3.960 0.231 0.000 0.246 61 G HA3 -0.360 3.739 3.960 0.231 0.000 0.246 61 G C 0.139 175.196 174.900 0.262 0.000 0.984 61 G CA 0.187 45.392 45.100 0.175 0.000 0.633 61 G HN 0.729 nan 8.290 nan 0.000 0.525 62 Y N 1.992 122.416 120.300 0.207 0.000 2.605 62 Y HA 0.378 5.044 4.550 0.193 0.000 0.336 62 Y C 1.420 177.560 175.900 0.400 0.000 1.111 62 Y CA 0.726 59.000 58.100 0.291 0.000 1.422 62 Y CB -0.127 38.505 38.460 0.286 0.000 1.193 62 Y HN 0.460 nan 8.280 nan 0.000 0.526 63 H N 2.927 121.856 119.070 -0.236 0.000 3.010 63 H HA -0.205 4.490 4.556 0.232 0.000 0.272 63 H C 1.308 176.799 175.328 0.271 0.000 1.151 63 H CA 1.185 57.197 56.048 -0.059 0.000 1.159 63 H CB -1.330 28.404 29.762 -0.046 0.000 1.295 63 H HN 1.050 nan 8.280 nan 0.000 0.344 64 G N -1.741 107.250 108.800 0.319 0.000 2.175 64 G HA2 -0.355 3.744 3.960 0.231 0.000 0.244 64 G HA3 -0.355 3.744 3.960 0.231 0.000 0.244 64 G C 0.117 175.205 174.900 0.313 0.000 0.982 64 G CA -0.036 45.261 45.100 0.329 0.000 0.641 64 G HN 0.647 nan 8.290 nan 0.000 0.527 65 Y N 2.836 123.119 120.300 -0.028 0.000 2.632 65 Y HA 0.338 5.033 4.550 0.241 0.000 0.329 65 Y C -0.197 175.560 175.900 -0.237 0.000 1.174 65 Y CA -0.520 57.249 58.100 -0.552 0.000 1.469 65 Y CB 1.060 39.119 38.460 -0.669 0.000 1.242 65 Y HN 0.077 nan 8.280 nan 0.000 0.540 66 P HA -0.068 nan 4.420 nan 0.000 0.229 66 P C -0.357 176.728 177.300 -0.359 0.000 1.160 66 P CA 1.206 64.048 63.100 -0.430 0.000 0.777 66 P CB 0.630 32.105 31.700 -0.375 0.000 0.814 67 K N -0.982 119.115 120.400 -0.504 0.000 2.316 67 K HA 0.393 4.852 4.320 0.231 0.000 0.234 67 K C 1.256 177.941 176.600 0.142 0.000 1.054 67 K CA -0.688 55.529 56.287 -0.116 0.000 0.879 67 K CB 0.813 33.246 32.500 -0.113 0.000 1.252 67 K HN -0.272 nan 8.250 nan 0.000 0.471 68 S N -0.250 115.503 115.700 0.090 0.000 2.458 68 S HA 0.018 4.627 4.470 0.231 0.000 0.223 68 S C 0.860 175.499 174.600 0.065 0.000 1.019 68 S CA 0.076 58.318 58.200 0.070 0.000 0.937 68 S CB 0.106 63.318 63.200 0.019 0.000 0.788 68 S HN 0.479 nan 8.310 nan 0.000 0.511 69 V N -2.142 117.823 119.914 0.086 0.000 3.130 69 V HA 0.662 4.921 4.120 0.231 0.000 0.310 69 V C -0.933 175.209 176.094 0.081 0.000 1.158 69 V CA -1.426 60.898 62.300 0.040 0.000 1.029 69 V CB 1.254 33.085 31.823 0.013 0.000 1.057 69 V HN 0.072 nan 8.190 nan 0.000 0.436 70 C N 2.301 121.606 119.300 0.009 0.000 2.319 70 C HA 0.770 5.368 4.460 0.231 0.000 0.335 70 C C -0.008 175.009 174.990 0.045 0.000 1.274 70 C CA -0.296 58.745 59.018 0.039 0.000 1.806 70 C CB -0.184 27.531 27.740 -0.041 0.000 2.329 70 C HN 0.751 nan 8.230 nan 0.000 0.524 71 I N 3.041 123.647 120.570 0.061 0.000 2.468 71 I HA 0.299 4.608 4.170 0.231 0.000 0.285 71 I C -0.337 175.800 176.117 0.033 0.000 1.039 71 I CA 0.272 61.589 61.300 0.029 0.000 1.074 71 I CB 1.456 39.459 38.000 0.005 0.000 1.228 71 I HN 0.577 nan 8.210 nan 0.000 0.436 72 S N 7.036 122.747 115.700 0.017 0.000 2.478 72 S HA 0.659 5.268 4.470 0.231 0.000 0.312 72 S C -0.368 174.230 174.600 -0.003 0.000 1.094 72 S CA -0.536 57.669 58.200 0.009 0.000 1.081 72 S CB 1.626 64.820 63.200 -0.011 0.000 1.007 72 S HN 0.355 nan 8.310 nan 0.000 0.475 73 I N 3.240 123.810 120.570 0.000 0.000 2.441 73 I HA 0.355 4.664 4.170 0.231 0.000 0.295 73 I C 0.641 176.752 176.117 -0.009 0.000 0.994 73 I CA -0.699 60.599 61.300 -0.004 0.000 1.144 73 I CB 1.115 39.115 38.000 0.000 0.000 1.314 73 I HN 0.593 nan 8.210 nan 0.000 0.445 74 N N 4.166 122.857 118.700 -0.015 0.000 1.866 74 N HA -0.320 4.559 4.740 0.231 0.000 0.151 74 N C 1.354 176.849 175.510 -0.025 0.000 0.464 74 N CA 2.269 55.307 53.050 -0.020 0.000 1.302 74 N CB -0.732 37.749 38.487 -0.010 0.000 1.343 74 N HN 0.852 nan 8.380 nan 0.000 0.418 75 E N 2.688 122.878 120.200 -0.016 0.000 2.418 75 E HA 0.008 4.496 4.350 0.231 0.000 0.197 75 E C 0.319 176.911 176.600 -0.013 0.000 1.026 75 E CA 0.413 56.804 56.400 -0.015 0.000 0.862 75 E CB -0.214 29.483 29.700 -0.005 0.000 0.799 75 E HN 0.367 nan 8.360 nan 0.000 0.518 76 V N 2.389 122.296 119.914 -0.011 0.000 2.521 76 V HA -0.045 4.214 4.120 0.231 0.000 0.286 76 V C 1.610 177.683 176.094 -0.035 0.000 1.034 76 V CA -0.133 62.161 62.300 -0.009 0.000 1.045 76 V CB 1.407 33.233 31.823 0.005 0.000 0.974 76 V HN 0.028 nan 8.190 nan 0.000 0.480 77 V N 4.137 124.021 119.914 -0.051 0.000 2.446 77 V HA -0.022 4.237 4.120 0.231 0.000 0.244 77 V C 0.808 176.808 176.094 -0.157 0.000 1.039 77 V CA 1.530 63.776 62.300 -0.090 0.000 1.045 77 V CB 0.126 31.903 31.823 -0.076 0.000 0.681 77 V HN 1.089 nan 8.190 nan 0.000 0.459 78 C N -3.105 116.071 119.300 -0.206 0.000 3.259 78 C HA 0.521 5.119 4.460 0.231 0.000 0.344 78 C C 0.374 175.287 174.990 -0.129 0.000 1.401 78 C CA -0.553 58.303 59.018 -0.272 0.000 1.219 78 C CB 0.715 28.068 27.740 -0.645 0.000 1.521 78 C HN 0.702 nan 8.230 nan 0.000 0.455 79 H N -0.672 118.360 119.070 -0.063 0.000 2.861 79 H HA -0.140 4.550 4.556 0.223 0.000 0.289 79 H C 0.986 176.406 175.328 0.153 0.000 1.176 79 H CA 0.494 56.565 56.048 0.039 0.000 1.146 79 H CB -1.364 28.499 29.762 0.167 0.000 1.330 79 H HN 1.242 nan 8.280 nan 0.000 0.379 80 G N 0.972 109.888 108.800 0.193 0.000 2.340 80 G HA2 0.329 4.428 3.960 0.231 0.000 0.245 80 G HA3 0.329 4.428 3.960 0.231 0.000 0.245 80 G C 0.296 175.308 174.900 0.187 0.000 1.294 80 G CA -0.304 44.891 45.100 0.157 0.000 0.896 80 G HN 0.348 nan 8.290 nan 0.000 0.522 81 I N 4.174 124.829 120.570 0.142 0.000 2.312 81 I HA 0.154 4.463 4.170 0.231 0.000 0.291 81 I C -1.889 174.237 176.117 0.014 0.000 1.031 81 I CA -1.840 59.493 61.300 0.054 0.000 1.293 81 I CB 1.787 39.762 38.000 -0.041 0.000 1.403 81 I HN 0.259 nan 8.210 nan 0.000 0.484 82 P HA -0.043 nan 4.420 nan 0.000 0.262 82 P C -0.890 176.392 177.300 -0.030 0.000 1.182 82 P CA 0.399 63.492 63.100 -0.013 0.000 0.761 82 P CB 0.462 32.151 31.700 -0.018 0.000 0.795 83 D N 2.067 122.454 120.400 -0.021 0.000 2.879 83 D HA 0.089 4.868 4.640 0.231 0.000 0.236 83 D C 0.053 176.340 176.300 -0.020 0.000 1.171 83 D CA -0.390 53.597 54.000 -0.021 0.000 0.868 83 D CB 1.438 42.233 40.800 -0.009 0.000 1.598 83 D HN 0.106 nan 8.370 nan 0.000 0.497 84 D N 2.127 122.514 120.400 -0.021 0.000 2.309 84 D HA -0.042 4.736 4.640 0.231 0.000 0.212 84 D C 1.422 177.714 176.300 -0.014 0.000 0.968 84 D CA 0.739 54.727 54.000 -0.020 0.000 0.882 84 D CB 0.208 40.996 40.800 -0.019 0.000 0.918 84 D HN 0.458 nan 8.370 nan 0.000 0.503 85 A N -0.268 122.545 122.820 -0.010 0.000 2.238 85 A HA 0.055 4.513 4.320 0.231 0.000 0.210 85 A C 1.158 178.739 177.584 -0.005 0.000 1.179 85 A CA -0.022 52.011 52.037 -0.006 0.000 0.827 85 A CB 0.123 19.121 19.000 -0.003 0.000 0.856 85 A HN -0.079 nan 8.150 nan 0.000 0.488 86 K N 1.127 121.523 120.400 -0.006 0.000 2.267 86 K HA 0.556 5.014 4.320 0.231 0.000 0.282 86 K C -1.060 175.535 176.600 -0.009 0.000 1.078 86 K CA -0.091 56.193 56.287 -0.004 0.000 0.903 86 K CB -0.094 32.405 32.500 -0.001 0.000 1.111 86 K HN 0.301 nan 8.250 nan 0.000 0.475 87 L N 5.391 126.609 121.223 -0.007 0.000 2.317 87 L HA 0.465 4.943 4.340 0.231 0.000 0.281 87 L C -0.010 176.855 176.870 -0.009 0.000 1.024 87 L CA -1.091 53.743 54.840 -0.009 0.000 0.810 87 L CB 1.151 43.206 42.059 -0.007 0.000 1.240 87 L HN 0.379 nan 8.230 nan 0.000 0.427 88 L N 3.316 124.531 121.223 -0.013 0.000 2.439 88 L HA 0.352 4.830 4.340 0.231 0.000 0.269 88 L C 0.133 176.999 176.870 -0.006 0.000 1.179 88 L CA -0.144 54.689 54.840 -0.012 0.000 0.828 88 L CB 0.610 42.656 42.059 -0.021 0.000 1.106 88 L HN 0.697 nan 8.230 nan 0.000 0.467 89 K N -0.083 120.316 120.400 -0.002 0.000 2.480 89 K HA 0.368 4.826 4.320 0.231 0.000 0.258 89 K C -1.247 175.355 176.600 0.004 0.000 0.990 89 K CA -1.048 55.239 56.287 0.000 0.000 0.857 89 K CB 1.670 34.170 32.500 0.001 0.000 1.384 89 K HN 0.327 nan 8.250 nan 0.000 0.446 90 D N 0.059 120.462 120.400 0.005 0.000 2.586 90 D HA 0.151 4.929 4.640 0.231 0.000 0.234 90 D C 1.115 177.420 176.300 0.009 0.000 1.132 90 D CA 2.765 56.769 54.000 0.008 0.000 0.860 90 D CB 0.147 40.951 40.800 0.007 0.000 1.159 90 D HN 0.801 nan 8.370 nan 0.000 0.490 91 G N 3.129 111.936 108.800 0.013 0.000 2.258 91 G HA2 -0.261 3.838 3.960 0.231 0.000 0.233 91 G HA3 -0.261 3.838 3.960 0.231 0.000 0.233 91 G C 0.161 175.069 174.900 0.013 0.000 1.006 91 G CA 0.079 45.187 45.100 0.014 0.000 0.620 91 G HN 0.635 nan 8.290 nan 0.000 0.511 92 D N 1.146 121.554 120.400 0.012 0.000 2.423 92 D HA 0.460 5.238 4.640 0.231 0.000 0.238 92 D C 1.133 177.444 176.300 0.019 0.000 1.142 92 D CA 0.715 54.721 54.000 0.011 0.000 0.884 92 D CB 0.750 41.555 40.800 0.008 0.000 1.199 92 D HN 0.845 nan 8.370 nan 0.000 0.438 93 I N -1.687 118.890 120.570 0.011 0.000 2.433 93 I HA 0.608 4.917 4.170 0.231 0.000 0.292 93 I C -0.932 175.194 176.117 0.014 0.000 1.001 93 I CA -0.905 60.403 61.300 0.014 0.000 1.119 93 I CB 1.827 39.819 38.000 -0.012 0.000 1.289 93 I HN -0.109 nan 8.210 nan 0.000 0.438 94 V N 5.143 125.086 119.914 0.049 0.000 2.686 94 V HA 0.425 4.684 4.120 0.231 0.000 0.306 94 V C -0.495 175.658 176.094 0.098 0.000 1.065 94 V CA -0.577 61.756 62.300 0.055 0.000 0.894 94 V CB 1.751 33.602 31.823 0.046 0.000 1.004 94 V HN 0.889 nan 8.190 nan 0.000 0.424 95 N N 4.353 123.070 118.700 0.029 0.000 2.421 95 N HA 0.561 5.439 4.740 0.231 0.000 0.285 95 N C -1.353 174.194 175.510 0.062 0.000 1.027 95 N CA -0.367 52.686 53.050 0.005 0.000 0.918 95 N CB 1.663 40.097 38.487 -0.089 0.000 1.152 95 N HN 0.681 nan 8.380 nan 0.000 0.485 96 I N 2.016 122.668 120.570 0.138 0.000 2.389 96 I HA 0.174 4.482 4.170 0.231 0.000 0.288 96 I C -0.625 175.533 176.117 0.068 0.000 0.999 96 I CA -0.803 60.560 61.300 0.105 0.000 1.129 96 I CB 1.768 39.849 38.000 0.136 0.000 1.288 96 I HN 0.374 nan 8.210 nan 0.000 0.444 97 D N 6.416 126.834 120.400 0.030 0.000 2.344 97 D HA 0.471 5.249 4.640 0.231 0.000 0.239 97 D C -1.019 175.291 176.300 0.016 0.000 1.064 97 D CA -0.214 53.799 54.000 0.021 0.000 0.829 97 D CB 2.045 42.858 40.800 0.022 0.000 1.129 97 D HN 0.079 nan 8.370 nan 0.000 0.506 98 V N 2.959 122.884 119.914 0.019 0.000 2.628 98 V HA 0.633 4.892 4.120 0.231 0.000 0.306 98 V C 0.078 176.152 176.094 -0.033 0.000 1.045 98 V CA -0.539 61.759 62.300 -0.002 0.000 0.905 98 V CB 2.173 34.007 31.823 0.019 0.000 0.997 98 V HN 0.639 nan 8.190 nan 0.000 0.436 99 T N 3.231 117.721 114.554 -0.107 0.000 3.031 99 T HA 0.533 5.022 4.350 0.231 0.000 0.305 99 T C -0.789 173.772 174.700 -0.231 0.000 0.985 99 T CA -0.321 61.643 62.100 -0.227 0.000 1.008 99 T CB 1.557 70.095 68.868 -0.550 0.000 1.005 99 T HN 0.347 nan 8.240 nan 0.000 0.444 100 V N 4.494 124.301 119.914 -0.178 0.000 2.715 100 V HA 0.628 4.886 4.120 0.231 0.000 0.310 100 V C -0.367 175.578 176.094 -0.249 0.000 1.054 100 V CA -0.954 61.245 62.300 -0.168 0.000 0.928 100 V CB 2.004 33.775 31.823 -0.087 0.000 1.007 100 V HN 0.775 nan 8.190 nan 0.000 0.437 101 I N 3.556 123.955 120.570 -0.285 0.000 2.406 101 I HA 0.606 4.915 4.170 0.231 0.000 0.290 101 I C -0.535 175.474 176.117 -0.181 0.000 0.999 101 I CA -0.716 60.352 61.300 -0.387 0.000 1.124 101 I CB 1.792 39.492 38.000 -0.499 0.000 1.289 101 I HN 0.440 nan 8.210 nan 0.000 0.441 102 K N 4.740 125.078 120.400 -0.104 0.000 2.535 102 K HA 0.294 4.752 4.320 0.231 0.000 0.250 102 K C -0.453 176.172 176.600 0.041 0.000 0.948 102 K CA -0.341 55.930 56.287 -0.027 0.000 0.796 102 K CB 0.994 33.485 32.500 -0.014 0.000 1.216 102 K HN 0.515 nan 8.250 nan 0.000 0.432 103 D N 3.577 124.002 120.400 0.041 0.000 2.751 103 D HA -0.191 4.587 4.640 0.231 0.000 0.233 103 D C 0.704 177.111 176.300 0.178 0.000 1.149 103 D CA 2.620 56.675 54.000 0.093 0.000 0.682 103 D CB -1.050 39.807 40.800 0.096 0.000 1.068 103 D HN 1.030 nan 8.370 nan 0.000 0.429 104 G N -2.164 106.670 108.800 0.058 0.000 2.225 104 G HA2 -0.294 3.804 3.960 0.231 0.000 0.254 104 G HA3 -0.294 3.804 3.960 0.231 0.000 0.254 104 G C 0.278 175.048 174.900 -0.216 0.000 0.988 104 G CA 0.237 45.303 45.100 -0.056 0.000 0.625 104 G HN 0.433 nan 8.290 nan 0.000 0.527 105 F N 0.701 120.622 119.950 -0.048 0.000 2.470 105 F HA 0.757 5.424 4.527 0.234 0.000 0.329 105 F C 0.655 176.396 175.800 -0.098 0.000 1.072 105 F CA -1.024 56.982 58.000 0.010 0.000 0.989 105 F CB 1.352 40.370 39.000 0.030 0.000 1.193 105 F HN 0.038 nan 8.300 nan 0.000 0.481 106 H N -0.211 118.917 119.070 0.096 0.000 2.467 106 H HA 0.604 5.329 4.556 0.281 0.000 0.331 106 H C 0.169 175.505 175.328 0.013 0.000 1.120 106 H CA -0.849 55.185 56.048 -0.023 0.000 1.270 106 H CB 1.350 31.041 29.762 -0.118 0.000 1.466 106 H HN 0.739 nan 8.280 nan 0.000 0.504 107 G N 1.423 110.257 108.800 0.057 0.000 2.557 107 G HA2 0.390 4.488 3.960 0.231 0.000 0.310 107 G HA3 0.390 4.488 3.960 0.231 0.000 0.310 107 G C -1.245 173.667 174.900 0.020 0.000 1.328 107 G CA -0.462 44.666 45.100 0.047 0.000 0.945 107 G HN 0.579 nan 8.290 nan 0.000 0.494 108 D N 0.644 121.080 120.400 0.061 0.000 2.593 108 D HA 0.672 5.451 4.640 0.231 0.000 0.251 108 D C -0.570 175.784 176.300 0.090 0.000 1.140 108 D CA -0.175 53.871 54.000 0.076 0.000 0.855 108 D CB 2.142 43.049 40.800 0.178 0.000 1.267 108 D HN 0.360 nan 8.370 nan 0.000 0.532 109 T N 0.982 115.575 114.554 0.066 0.000 2.840 109 T HA 0.672 5.161 4.350 0.231 0.000 0.317 109 T C -1.710 172.992 174.700 0.003 0.000 1.401 109 T CA -0.402 61.720 62.100 0.037 0.000 1.028 109 T CB 0.948 69.853 68.868 0.061 0.000 1.317 109 T HN 0.414 nan 8.240 nan 0.000 0.495 110 S N 2.166 117.831 115.700 -0.058 0.000 2.570 110 S HA 0.867 5.476 4.470 0.231 0.000 0.270 110 S C -1.494 172.984 174.600 -0.203 0.000 1.149 110 S CA -0.868 57.282 58.200 -0.082 0.000 0.837 110 S CB 2.017 65.177 63.200 -0.067 0.000 1.124 110 S HN 1.128 nan 8.310 nan 0.000 0.465 111 K N 0.560 120.785 120.400 -0.292 0.000 2.533 111 K HA 0.640 5.098 4.320 0.231 0.000 0.272 111 K C -1.241 174.914 176.600 -0.741 0.000 0.985 111 K CA -1.103 54.817 56.287 -0.612 0.000 0.876 111 K CB 1.430 33.643 32.500 -0.478 0.000 1.452 111 K HN 0.499 nan 8.250 nan 0.000 0.439 112 M N 1.877 120.835 119.600 -1.069 0.000 2.318 112 M HA 0.431 5.050 4.480 0.231 0.000 0.347 112 M C -1.153 174.862 176.300 -0.474 0.000 1.175 112 M CA -0.395 54.553 55.300 -0.587 0.000 1.075 112 M CB 0.280 32.572 32.600 -0.514 0.000 1.614 112 M HN 0.591 nan 8.290 nan 0.000 0.456 113 F N 2.413 122.296 119.950 -0.111 0.000 2.520 113 F HA 0.584 5.248 4.527 0.229 0.000 0.322 113 F C 0.010 175.790 175.800 -0.033 0.000 1.103 113 F CA -0.607 57.365 58.000 -0.047 0.000 0.926 113 F CB 1.359 40.335 39.000 -0.039 0.000 1.154 113 F HN 0.360 nan 8.300 nan 0.000 0.453 114 I N 3.663 124.327 120.570 0.156 0.000 2.336 114 I HA 0.378 4.686 4.170 0.231 0.000 0.292 114 I C -0.732 175.439 176.117 0.090 0.000 0.991 114 I CA -0.977 60.378 61.300 0.092 0.000 1.227 114 I CB 1.542 39.577 38.000 0.058 0.000 1.366 114 I HN 0.204 nan 8.210 nan 0.000 0.466 115 V N 6.216 126.167 119.914 0.061 0.000 2.465 115 V HA 0.585 4.843 4.120 0.231 0.000 0.279 115 V C 0.967 177.078 176.094 0.028 0.000 1.045 115 V CA 0.215 62.539 62.300 0.040 0.000 0.938 115 V CB 0.489 32.325 31.823 0.021 0.000 0.986 115 V HN 1.116 nan 8.190 nan 0.000 0.467 116 G N 4.475 113.289 108.800 0.023 0.000 2.566 116 G HA2 -0.314 3.785 3.960 0.231 0.000 0.280 116 G HA3 -0.314 3.785 3.960 0.231 0.000 0.280 116 G C 0.163 175.075 174.900 0.019 0.000 1.225 116 G CA 0.492 45.602 45.100 0.017 0.000 0.966 116 G HN 0.939 nan 8.290 nan 0.000 0.560 117 K N 2.817 123.226 120.400 0.016 0.000 2.378 117 K HA 0.325 4.784 4.320 0.231 0.000 0.288 117 K C -1.702 174.909 176.600 0.019 0.000 1.057 117 K CA -0.823 55.474 56.287 0.016 0.000 0.971 117 K CB 0.588 33.096 32.500 0.013 0.000 0.975 117 K HN 0.376 nan 8.250 nan 0.000 0.475 118 P HA 0.019 nan 4.420 nan 0.000 0.275 118 P C -0.761 176.552 177.300 0.021 0.000 1.228 118 P CA -0.339 62.776 63.100 0.024 0.000 0.786 118 P CB 1.001 32.718 31.700 0.028 0.000 0.927 119 T N -0.678 113.889 114.554 0.021 0.000 2.875 119 T HA 0.269 4.758 4.350 0.231 0.000 0.284 119 T C 1.421 176.136 174.700 0.026 0.000 0.995 119 T CA -0.684 61.428 62.100 0.021 0.000 1.060 119 T CB 0.455 69.334 68.868 0.018 0.000 0.967 119 T HN 0.034 nan 8.240 nan 0.000 0.476 120 I N 1.874 122.461 120.570 0.028 0.000 2.248 120 I HA -0.105 4.203 4.170 0.231 0.000 0.248 120 I C 2.388 178.533 176.117 0.046 0.000 1.107 120 I CA 1.405 62.725 61.300 0.035 0.000 1.373 120 I CB -0.745 37.274 38.000 0.032 0.000 1.055 120 I HN 0.705 nan 8.210 nan 0.000 0.418 121 M N 0.380 120.007 119.600 0.046 0.000 2.156 121 M HA 0.011 4.629 4.480 0.231 0.000 0.264 121 M C 2.231 178.553 176.300 0.038 0.000 1.067 121 M CA 1.938 57.275 55.300 0.063 0.000 1.131 121 M CB -1.294 31.342 32.600 0.060 0.000 1.368 121 M HN 0.195 nan 8.290 nan 0.000 0.416 122 G N -0.521 108.289 108.800 0.018 0.000 2.440 122 G HA2 -0.245 3.853 3.960 0.231 0.000 0.218 122 G HA3 -0.245 3.853 3.960 0.231 0.000 0.218 122 G C 1.524 176.430 174.900 0.010 0.000 1.154 122 G CA 0.938 46.037 45.100 -0.002 0.000 0.767 122 G HN 0.524 nan 8.290 nan 0.000 0.552 123 E N 0.648 120.864 120.200 0.028 0.000 2.110 123 E HA -0.141 4.347 4.350 0.231 0.000 0.193 123 E C 2.465 179.094 176.600 0.050 0.000 0.988 123 E CA 0.871 57.294 56.400 0.038 0.000 0.804 123 E CB -0.188 29.535 29.700 0.038 0.000 0.745 123 E HN 0.502 nan 8.360 nan 0.000 0.458 124 R N 0.152 120.692 120.500 0.067 0.000 2.066 124 R HA -0.132 4.346 4.340 0.231 0.000 0.232 124 R C 2.668 179.040 176.300 0.121 0.000 1.131 124 R CA 1.203 57.371 56.100 0.114 0.000 0.955 124 R CB -0.391 30.006 30.300 0.162 0.000 0.851 124 R HN 0.180 nan 8.270 nan 0.000 0.432 125 L N 0.830 122.059 121.223 0.010 0.000 2.042 125 L HA -0.198 4.280 4.340 0.231 0.000 0.210 125 L C 2.127 178.945 176.870 -0.087 0.000 1.076 125 L CA 1.759 56.457 54.840 -0.236 0.000 0.749 125 L CB -0.652 41.176 42.059 -0.385 0.000 0.893 125 L HN 0.313 nan 8.230 nan 0.000 0.432 126 C N -0.656 118.646 119.300 0.003 0.000 2.446 126 C HA -0.098 4.500 4.460 0.231 0.000 0.277 126 C C 2.880 177.932 174.990 0.103 0.000 1.275 126 C CA 0.966 60.059 59.018 0.125 0.000 1.727 126 C CB -1.032 26.784 27.740 0.126 0.000 2.010 126 C HN 0.580 nan 8.230 nan 0.000 0.486 127 R N 0.783 121.308 120.500 0.041 0.000 2.066 127 R HA -0.085 4.394 4.340 0.231 0.000 0.232 127 R C 2.065 178.367 176.300 0.005 0.000 1.131 127 R CA 1.504 57.595 56.100 -0.015 0.000 0.955 127 R CB -0.224 30.096 30.300 0.033 0.000 0.851 127 R HN 0.332 nan 8.270 nan 0.000 0.432 128 I N 0.843 121.485 120.570 0.120 0.000 2.226 128 I HA -0.222 4.086 4.170 0.231 0.000 0.245 128 I C 2.082 178.330 176.117 0.218 0.000 1.100 128 I CA 1.570 63.020 61.300 0.250 0.000 1.374 128 I CB -1.317 36.890 38.000 0.345 0.000 1.057 128 I HN 0.262 nan 8.210 nan 0.000 0.413 129 T N 0.231 114.844 114.554 0.097 0.000 2.746 129 T HA -0.254 4.234 4.350 0.231 0.000 0.267 129 T C 1.858 176.504 174.700 -0.090 0.000 1.039 129 T CA 1.537 63.682 62.100 0.076 0.000 1.142 129 T CB -0.238 68.705 68.868 0.125 0.000 0.866 129 T HN 0.394 nan 8.240 nan 0.000 0.444 130 Q N 0.426 119.964 119.800 -0.437 0.000 2.124 130 Q HA -0.179 4.300 4.340 0.231 0.000 0.202 130 Q C 2.277 177.839 176.000 -0.729 0.000 0.977 130 Q CA 1.469 56.663 55.803 -1.015 0.000 0.850 130 Q CB -0.064 27.736 28.738 -1.563 0.000 0.901 130 Q HN 0.344 nan 8.270 nan 0.000 0.429 131 E N 0.194 120.173 120.200 -0.368 0.000 2.150 131 E HA -0.141 4.347 4.350 0.231 0.000 0.193 131 E C 1.880 178.346 176.600 -0.222 0.000 0.985 131 E CA 1.535 57.805 56.400 -0.216 0.000 0.814 131 E CB -0.218 29.477 29.700 -0.008 0.000 0.752 131 E HN 0.447 nan 8.360 nan 0.000 0.466 132 S N -0.251 115.418 115.700 -0.052 0.000 2.402 132 S HA -0.135 4.474 4.470 0.231 0.000 0.229 132 S C 1.956 176.553 174.600 -0.005 0.000 1.021 132 S CA 1.011 59.218 58.200 0.012 0.000 0.974 132 S CB -0.455 62.889 63.200 0.240 0.000 0.800 132 S HN 0.318 nan 8.310 nan 0.000 0.484 133 L N 0.427 121.626 121.223 -0.040 0.000 2.072 133 L HA 0.117 4.596 4.340 0.231 0.000 0.205 133 L C 2.232 179.197 176.870 0.157 0.000 1.079 133 L CA 1.659 56.524 54.840 0.041 0.000 0.752 133 L CB -1.208 40.844 42.059 -0.012 0.000 0.906 133 L HN 0.209 nan 8.230 nan 0.000 0.436 134 Y N 0.371 120.635 120.300 -0.059 0.000 2.181 134 Y HA -0.172 4.515 4.550 0.229 0.000 0.288 134 Y C 2.473 178.327 175.900 -0.076 0.000 1.146 134 Y CA 1.462 59.523 58.100 -0.065 0.000 1.164 134 Y CB -1.338 37.063 38.460 -0.099 0.000 0.982 134 Y HN 0.399 nan 8.280 nan 0.000 0.515 135 L N -0.668 120.573 121.223 0.029 0.000 2.131 135 L HA 0.031 4.510 4.340 0.231 0.000 0.210 135 L C 2.260 179.137 176.870 0.013 0.000 1.092 135 L CA 1.985 56.791 54.840 -0.056 0.000 0.759 135 L CB -1.455 40.460 42.059 -0.239 0.000 0.903 135 L HN -0.026 nan 8.230 nan 0.000 0.435 136 A N 0.453 123.306 122.820 0.056 0.000 1.873 136 A HA -0.007 4.452 4.320 0.231 0.000 0.215 136 A C 2.299 179.952 177.584 0.115 0.000 1.186 136 A CA 1.814 53.911 52.037 0.100 0.000 0.616 136 A CB -0.969 18.120 19.000 0.149 0.000 0.823 136 A HN 0.506 nan 8.150 nan 0.000 0.442 137 L N -0.869 120.425 121.223 0.118 0.000 2.083 137 L HA -0.174 4.305 4.340 0.231 0.000 0.209 137 L C 2.662 179.577 176.870 0.074 0.000 1.083 137 L CA 1.253 56.147 54.840 0.089 0.000 0.752 137 L CB -0.434 41.665 42.059 0.068 0.000 0.899 137 L HN 0.339 nan 8.230 nan 0.000 0.433 138 R N -0.526 120.013 120.500 0.065 0.000 2.280 138 R HA -0.036 4.443 4.340 0.231 0.000 0.207 138 R C 1.960 178.375 176.300 0.193 0.000 1.043 138 R CA 0.847 57.006 56.100 0.098 0.000 1.006 138 R CB -0.117 30.211 30.300 0.046 0.000 0.885 138 R HN 0.434 nan 8.270 nan 0.000 0.467 139 M N 0.028 119.697 119.600 0.115 0.000 2.510 139 M HA 0.056 4.674 4.480 0.231 0.000 0.256 139 M C 0.247 176.579 176.300 0.053 0.000 1.132 139 M CA 0.227 55.556 55.300 0.049 0.000 1.105 139 M CB 0.759 33.381 32.600 0.036 0.000 1.375 139 M HN -0.203 nan 8.290 nan 0.000 0.477 140 V N 3.915 123.908 119.914 0.131 0.000 2.493 140 V HA 0.024 4.283 4.120 0.231 0.000 0.292 140 V C 0.001 176.178 176.094 0.139 0.000 1.016 140 V CA 0.502 62.889 62.300 0.145 0.000 1.097 140 V CB -0.863 31.056 31.823 0.160 0.000 0.947 140 V HN 0.427 nan 8.190 nan 0.000 0.479 141 K N 4.635 125.090 120.400 0.090 0.000 2.660 141 K HA 0.548 5.006 4.320 0.231 0.000 0.285 141 K C -3.414 173.216 176.600 0.050 0.000 0.997 141 K CA -1.879 54.453 56.287 0.074 0.000 0.861 141 K CB 1.527 34.027 32.500 0.001 0.000 1.469 141 K HN 0.182 nan 8.250 nan 0.000 0.395 142 P HA 0.077 nan 4.420 nan 0.000 0.266 142 P C 0.575 177.882 177.300 0.013 0.000 1.195 142 P CA 1.616 64.738 63.100 0.036 0.000 0.768 142 P CB 0.763 32.483 31.700 0.034 0.000 0.838 143 G N 2.284 111.089 108.800 0.009 0.000 2.258 143 G HA2 -0.257 3.841 3.960 0.231 0.000 0.233 143 G HA3 -0.257 3.841 3.960 0.231 0.000 0.233 143 G C 0.219 175.111 174.900 -0.013 0.000 1.006 143 G CA -0.146 44.952 45.100 -0.004 0.000 0.620 143 G HN 0.601 nan 8.290 nan 0.000 0.511 144 I N 1.399 121.961 120.570 -0.012 0.000 2.532 144 I HA 0.416 4.725 4.170 0.231 0.000 0.292 144 I C 0.024 176.128 176.117 -0.022 0.000 1.014 144 I CA -0.905 60.384 61.300 -0.019 0.000 1.340 144 I CB 0.845 38.833 38.000 -0.020 0.000 1.422 144 I HN 0.186 nan 8.210 nan 0.000 0.528 145 N N 5.768 124.450 118.700 -0.030 0.000 2.498 145 N HA 0.199 5.078 4.740 0.231 0.000 0.287 145 N C 0.750 176.225 175.510 -0.059 0.000 1.097 145 N CA -0.290 52.732 53.050 -0.046 0.000 0.973 145 N CB 1.726 40.187 38.487 -0.043 0.000 1.153 145 N HN 0.690 nan 8.380 nan 0.000 0.472 146 L N 2.552 123.717 121.223 -0.097 0.000 2.187 146 L HA -0.128 4.351 4.340 0.231 0.000 0.213 146 L C 2.497 179.305 176.870 -0.103 0.000 1.100 146 L CA 0.926 55.691 54.840 -0.125 0.000 0.765 146 L CB -0.191 41.743 42.059 -0.208 0.000 0.904 146 L HN 0.599 nan 8.230 nan 0.000 0.437 147 R N 0.518 120.962 120.500 -0.093 0.000 2.096 147 R HA -0.192 4.286 4.340 0.231 0.000 0.235 147 R C 2.040 178.311 176.300 -0.049 0.000 1.127 147 R CA 1.543 57.592 56.100 -0.085 0.000 0.968 147 R CB -0.020 30.238 30.300 -0.070 0.000 0.861 147 R HN 0.440 nan 8.270 nan 0.000 0.440 148 E N 0.233 120.414 120.200 -0.032 0.000 2.051 148 E HA -0.199 4.290 4.350 0.231 0.000 0.192 148 E C 2.061 178.665 176.600 0.008 0.000 0.991 148 E CA 1.542 57.936 56.400 -0.009 0.000 0.799 148 E CB -0.121 29.573 29.700 -0.010 0.000 0.748 148 E HN 0.419 nan 8.360 nan 0.000 0.449 149 I N 0.932 121.505 120.570 0.006 0.000 2.226 149 I HA -0.174 4.134 4.170 0.231 0.000 0.245 149 I C 2.572 178.720 176.117 0.052 0.000 1.100 149 I CA 1.158 62.481 61.300 0.038 0.000 1.374 149 I CB -0.567 37.464 38.000 0.052 0.000 1.057 149 I HN 0.169 nan 8.210 nan 0.000 0.413 150 G N 0.538 109.342 108.800 0.007 0.000 2.422 150 G HA2 -0.219 3.880 3.960 0.231 0.000 0.218 150 G HA3 -0.219 3.880 3.960 0.231 0.000 0.218 150 G C 1.872 176.811 174.900 0.066 0.000 1.146 150 G CA 0.810 45.916 45.100 0.010 0.000 0.769 150 G HN 0.485 nan 8.290 nan 0.000 0.547 151 A N 1.180 124.026 122.820 0.044 0.000 1.902 151 A HA 0.275 4.734 4.320 0.231 0.000 0.217 151 A C 2.811 180.454 177.584 0.098 0.000 1.181 151 A CA 2.232 54.311 52.037 0.071 0.000 0.623 151 A CB -0.766 18.261 19.000 0.044 0.000 0.818 151 A HN 0.757 nan 8.150 nan 0.000 0.443 152 A N -0.085 122.789 122.820 0.088 0.000 1.898 152 A HA -0.055 4.404 4.320 0.231 0.000 0.216 152 A C 2.122 179.799 177.584 0.154 0.000 1.181 152 A CA 1.453 53.552 52.037 0.103 0.000 0.620 152 A CB -0.583 18.459 19.000 0.070 0.000 0.819 152 A HN 0.499 nan 8.150 nan 0.000 0.442 153 I N -0.626 120.042 120.570 0.163 0.000 2.142 153 I HA -0.329 3.980 4.170 0.231 0.000 0.240 153 I C 2.848 179.118 176.117 0.254 0.000 1.078 153 I CA 1.959 63.389 61.300 0.216 0.000 1.343 153 I CB -0.443 37.696 38.000 0.232 0.000 1.046 153 I HN 0.556 nan 8.210 nan 0.000 0.405 154 Q N 1.583 121.517 119.800 0.223 0.000 2.061 154 Q HA -0.301 4.177 4.340 0.231 0.000 0.204 154 Q C 2.272 178.373 176.000 0.168 0.000 0.984 154 Q CA 2.065 57.991 55.803 0.205 0.000 0.846 154 Q CB -0.106 28.759 28.738 0.211 0.000 0.902 154 Q HN 0.345 nan 8.270 nan 0.000 0.421 155 K N -0.547 119.950 120.400 0.161 0.000 2.063 155 K HA -0.204 4.255 4.320 0.231 0.000 0.208 155 K C 1.937 178.628 176.600 0.150 0.000 1.048 155 K CA 1.525 57.892 56.287 0.132 0.000 0.928 155 K CB -0.348 32.226 32.500 0.123 0.000 0.713 155 K HN 0.266 nan 8.250 nan 0.000 0.442 156 F N 1.078 121.063 119.950 0.058 0.000 2.084 156 F HA -0.182 4.483 4.527 0.230 0.000 0.296 156 F C 1.866 177.700 175.800 0.057 0.000 1.111 156 F CA 1.259 59.290 58.000 0.051 0.000 1.224 156 F CB -0.436 38.600 39.000 0.061 0.000 0.991 156 F HN -0.199 nan 8.300 nan 0.000 0.471 157 V N 0.755 120.739 119.914 0.116 0.000 2.332 157 V HA -0.304 3.955 4.120 0.231 0.000 0.248 157 V C 2.200 178.280 176.094 -0.024 0.000 1.055 157 V CA 2.407 64.744 62.300 0.061 0.000 1.038 157 V CB -0.720 31.227 31.823 0.207 0.000 0.651 157 V HN 0.383 nan 8.190 nan 0.000 0.450 158 E N 0.226 120.427 120.200 0.001 0.000 2.208 158 E HA -0.075 4.413 4.350 0.231 0.000 0.193 158 E C 2.170 178.699 176.600 -0.118 0.000 0.988 158 E CA 0.991 57.373 56.400 -0.031 0.000 0.828 158 E CB -0.253 29.455 29.700 0.013 0.000 0.763 158 E HN 0.601 nan 8.360 nan 0.000 0.478 159 A N 1.344 124.073 122.820 -0.152 0.000 2.168 159 A HA -0.120 4.339 4.320 0.231 0.000 0.215 159 A C 1.618 179.024 177.584 -0.297 0.000 1.152 159 A CA 0.863 52.790 52.037 -0.184 0.000 0.716 159 A CB 0.047 18.955 19.000 -0.152 0.000 0.794 159 A HN 0.003 nan 8.150 nan 0.000 0.465 160 E N -1.321 118.621 120.200 -0.429 0.000 2.474 160 E HA 0.221 4.709 4.350 0.231 0.000 0.195 160 E C 1.158 177.259 176.600 -0.832 0.000 1.039 160 E CA 0.577 56.594 56.400 -0.638 0.000 0.881 160 E CB 0.065 29.304 29.700 -0.768 0.000 0.970 160 E HN 0.718 nan 8.360 nan 0.000 0.486 161 G N 1.064 109.564 108.800 -0.501 0.000 2.157 161 G HA2 -0.265 3.833 3.960 0.231 0.000 0.248 161 G HA3 -0.265 3.833 3.960 0.231 0.000 0.248 161 G C 0.062 174.831 174.900 -0.218 0.000 0.979 161 G CA 0.134 45.019 45.100 -0.358 0.000 0.650 161 G HN 0.137 nan 8.290 nan 0.000 0.529 162 F N 1.299 121.218 119.950 -0.052 0.000 2.461 162 F HA 0.828 5.494 4.527 0.231 0.000 0.337 162 F C 0.961 176.752 175.800 -0.016 0.000 1.079 162 F CA -1.220 56.761 58.000 -0.031 0.000 1.032 162 F CB 1.358 40.339 39.000 -0.031 0.000 1.327 162 F HN 0.376 nan 8.300 nan 0.000 0.491 163 S N -0.669 115.164 115.700 0.222 0.000 2.599 163 S HA 0.825 5.434 4.470 0.231 0.000 0.287 163 S C -1.422 173.239 174.600 0.101 0.000 1.105 163 S CA -0.821 57.449 58.200 0.117 0.000 0.899 163 S CB 1.586 64.828 63.200 0.070 0.000 1.100 163 S HN 0.327 nan 8.310 nan 0.000 0.482 164 V N 2.097 122.063 119.914 0.085 0.000 2.435 164 V HA 0.388 4.646 4.120 0.231 0.000 0.290 164 V C -0.094 176.036 176.094 0.061 0.000 1.030 164 V CA -0.813 61.550 62.300 0.104 0.000 0.881 164 V CB 1.553 33.479 31.823 0.172 0.000 0.983 164 V HN 0.828 nan 8.190 nan 0.000 0.445 165 V N 6.907 126.877 119.914 0.094 0.000 2.521 165 V HA 0.168 4.427 4.120 0.231 0.000 0.286 165 V C 1.462 177.620 176.094 0.107 0.000 1.034 165 V CA -0.123 62.234 62.300 0.095 0.000 1.045 165 V CB 0.738 32.655 31.823 0.156 0.000 0.974 165 V HN 0.816 nan 8.190 nan 0.000 0.480 166 R N 3.127 123.609 120.500 -0.030 0.000 2.140 166 R HA 0.006 4.485 4.340 0.231 0.000 0.213 166 R C 1.670 177.972 176.300 0.003 0.000 1.059 166 R CA 0.490 56.523 56.100 -0.111 0.000 1.000 166 R CB 0.063 30.150 30.300 -0.355 0.000 0.910 166 R HN 0.690 nan 8.270 nan 0.000 0.455 167 E N -0.238 119.897 120.200 -0.107 0.000 2.333 167 E HA -0.065 4.424 4.350 0.231 0.000 0.198 167 E C -0.346 175.846 176.600 -0.679 0.000 1.007 167 E CA 0.938 57.101 56.400 -0.395 0.000 0.845 167 E CB -0.030 29.326 29.700 -0.573 0.000 0.766 167 E HN 0.269 nan 8.360 nan 0.000 0.507 168 Y N -1.307 119.060 120.300 0.111 0.000 2.536 168 Y HA 0.499 5.178 4.550 0.215 0.000 0.347 168 Y C 0.059 176.090 175.900 0.218 0.000 1.000 168 Y CA -1.472 56.708 58.100 0.133 0.000 1.051 168 Y CB 1.524 40.041 38.460 0.095 0.000 1.259 168 Y HN -0.033 nan 8.280 nan 0.000 0.468 169 C N -0.988 118.520 119.300 0.347 0.000 3.323 169 C HA 0.980 5.578 4.460 0.231 0.000 0.324 169 C C 0.540 175.731 174.990 0.334 0.000 1.428 169 C CA -0.791 58.373 59.018 0.244 0.000 1.368 169 C CB 1.138 28.901 27.740 0.039 0.000 1.731 169 C HN 1.128 nan 8.230 nan 0.000 0.455 170 G N -0.161 108.746 108.800 0.177 0.000 2.621 170 G HA2 0.631 4.730 3.960 0.231 0.000 0.271 170 G HA3 0.631 4.730 3.960 0.231 0.000 0.271 170 G C -0.748 174.273 174.900 0.201 0.000 1.236 170 G CA 0.239 45.470 45.100 0.218 0.000 0.958 170 G HN 1.580 nan 8.290 nan 0.000 0.512 171 H N -3.836 115.363 119.070 0.216 0.000 3.037 171 H HA 0.566 5.282 4.556 0.267 0.000 0.336 171 H C 0.135 175.594 175.328 0.220 0.000 1.323 171 H CA -0.653 55.501 56.048 0.176 0.000 1.159 171 H CB 0.464 30.355 29.762 0.216 0.000 1.882 171 H HN 0.832 nan 8.280 nan 0.000 0.535 172 G N 0.296 109.262 108.800 0.275 0.000 2.594 172 G HA2 0.424 4.523 3.960 0.231 0.000 0.243 172 G HA3 0.424 4.523 3.960 0.231 0.000 0.243 172 G C -0.625 174.460 174.900 0.309 0.000 1.229 172 G CA -0.130 45.129 45.100 0.265 0.000 0.843 172 G HN 0.885 nan 8.290 nan 0.000 0.578 173 I N -0.008 120.705 120.570 0.238 0.000 2.841 173 I HA 0.666 4.974 4.170 0.231 0.000 0.298 173 I C 0.338 176.565 176.117 0.183 0.000 1.304 173 I CA 0.033 61.458 61.300 0.207 0.000 1.019 173 I CB 1.898 40.028 38.000 0.217 0.000 1.282 173 I HN 0.935 nan 8.210 nan 0.000 0.432 174 G N 5.036 113.928 108.800 0.153 0.000 2.680 174 G HA2 0.116 4.215 3.960 0.231 0.000 0.092 174 G HA3 0.116 4.215 3.960 0.231 0.000 0.092 174 G C 0.192 175.116 174.900 0.040 0.000 1.097 174 G CA -0.379 44.852 45.100 0.219 0.000 1.368 174 G HN 0.516 nan 8.290 nan 0.000 0.619 175 R N 0.570 120.928 120.500 -0.236 0.000 2.235 175 R HA 0.202 4.680 4.340 0.231 0.000 0.213 175 R C 1.190 177.481 176.300 -0.015 0.000 1.059 175 R CA 0.784 56.692 56.100 -0.320 0.000 0.997 175 R CB 0.032 30.096 30.300 -0.394 0.000 0.884 175 R HN 0.387 nan 8.270 nan 0.000 0.462 176 G N -0.880 107.874 108.800 -0.076 0.000 2.388 176 G HA2 0.182 4.281 3.960 0.231 0.000 0.330 176 G HA3 0.182 4.281 3.960 0.231 0.000 0.330 176 G C -0.157 174.482 174.900 -0.434 0.000 1.142 176 G CA -0.651 44.371 45.100 -0.129 0.000 0.908 176 G HN -0.049 nan 8.290 nan 0.000 0.473 177 F N 1.375 120.819 119.950 -0.844 0.000 2.051 177 F HA 0.022 4.716 4.527 0.278 0.000 0.296 177 F C 0.811 176.159 175.800 -0.753 0.000 1.122 177 F CA 0.859 58.251 58.000 -1.014 0.000 1.201 177 F CB -0.423 38.074 39.000 -0.838 0.000 0.978 177 F HN 0.430 nan 8.300 nan 0.000 0.472 178 H N 0.267 119.246 119.070 -0.151 0.000 2.638 178 H HA 0.449 4.983 4.556 -0.037 0.000 0.317 178 H C -0.548 174.779 175.328 -0.001 0.000 1.006 178 H CA -0.634 55.279 56.048 -0.224 0.000 1.222 178 H CB 0.826 30.326 29.762 -0.437 0.000 1.419 178 H HN 0.185 nan 8.280 nan 0.000 0.489 179 E N 1.582 121.892 120.200 0.183 0.000 2.355 179 E HA 0.281 4.770 4.350 0.231 0.000 0.261 179 E C -0.411 176.280 176.600 0.151 0.000 0.943 179 E CA -1.101 55.385 56.400 0.144 0.000 0.806 179 E CB 2.028 31.803 29.700 0.125 0.000 1.286 179 E HN 0.519 nan 8.360 nan 0.000 0.424 180 E N 1.847 122.108 120.200 0.101 0.000 2.392 180 E HA 0.141 4.629 4.350 0.231 0.000 0.259 180 E C -2.043 174.599 176.600 0.069 0.000 1.108 180 E CA -1.419 55.023 56.400 0.070 0.000 0.916 180 E CB 0.552 30.277 29.700 0.040 0.000 0.989 180 E HN 0.225 nan 8.360 nan 0.000 0.432 181 P HA 0.105 nan 4.420 nan 0.000 0.287 181 P C -1.138 176.150 177.300 -0.021 0.000 1.296 181 P CA -0.533 62.547 63.100 -0.033 0.000 0.811 181 P CB 0.807 32.439 31.700 -0.113 0.000 1.211 182 Q N -0.490 119.284 119.800 -0.043 0.000 2.261 182 Q HA 0.402 4.881 4.340 0.231 0.000 0.252 182 Q C -0.683 175.242 176.000 -0.125 0.000 0.915 182 Q CA -0.648 55.135 55.803 -0.033 0.000 0.915 182 Q CB 1.196 29.911 28.738 -0.039 0.000 1.204 182 Q HN 0.151 nan 8.270 nan 0.000 0.421 183 V N 4.383 124.219 119.914 -0.130 0.000 2.250 183 V HA 0.152 4.410 4.120 0.231 0.000 0.268 183 V C -0.533 175.325 176.094 -0.393 0.000 1.043 183 V CA -0.581 61.577 62.300 -0.237 0.000 0.814 183 V CB 0.372 32.100 31.823 -0.157 0.000 1.072 183 V HN 0.593 nan 8.190 nan 0.000 0.451 184 L N 3.421 124.416 121.223 -0.380 0.000 2.439 184 L HA 0.297 4.776 4.340 0.231 0.000 0.269 184 L C 0.964 177.551 176.870 -0.472 0.000 1.179 184 L CA 0.573 55.129 54.840 -0.473 0.000 0.828 184 L CB 0.023 41.701 42.059 -0.635 0.000 1.106 184 L HN 0.570 nan 8.230 nan 0.000 0.467 185 H N 2.239 121.337 119.070 0.047 0.000 2.524 185 H HA 0.295 4.989 4.556 0.230 0.000 0.299 185 H C -1.081 174.380 175.328 0.221 0.000 1.074 185 H CA -0.162 55.969 56.048 0.138 0.000 1.115 185 H CB -0.218 29.659 29.762 0.192 0.000 1.522 185 H HN 0.542 nan 8.280 nan 0.000 0.543 186 Y N -3.244 117.116 120.300 0.100 0.000 2.670 186 Y HA 0.389 5.077 4.550 0.230 0.000 0.334 186 Y C -1.404 174.521 175.900 0.042 0.000 1.185 186 Y CA -1.977 56.173 58.100 0.082 0.000 1.053 186 Y CB 0.934 39.442 38.460 0.079 0.000 1.298 186 Y HN -0.149 nan 8.280 nan 0.000 0.459 187 D N 1.293 121.792 120.400 0.164 0.000 2.312 187 D HA 0.428 5.207 4.640 0.231 0.000 0.252 187 D C -0.928 175.414 176.300 0.071 0.000 1.150 187 D CA 0.447 54.474 54.000 0.046 0.000 0.870 187 D CB 1.159 42.009 40.800 0.084 0.000 1.153 187 D HN 0.767 nan 8.370 nan 0.000 0.457 188 S N 2.972 118.625 115.700 -0.077 0.000 2.547 188 S HA 0.313 4.921 4.470 0.231 0.000 0.281 188 S C 0.776 175.359 174.600 -0.028 0.000 1.118 188 S CA -0.848 57.339 58.200 -0.023 0.000 0.947 188 S CB 1.073 64.192 63.200 -0.137 0.000 1.053 188 S HN 0.488 nan 8.310 nan 0.000 0.482 189 R N 2.221 122.726 120.500 0.007 0.000 2.328 189 R HA -0.007 4.472 4.340 0.231 0.000 0.207 189 R C 1.431 177.720 176.300 -0.018 0.000 1.056 189 R CA 0.685 56.783 56.100 -0.003 0.000 1.016 189 R CB -0.005 30.301 30.300 0.009 0.000 0.872 189 R HN 0.741 nan 8.270 nan 0.000 0.471 190 E N 0.898 121.083 120.200 -0.026 0.000 2.250 190 E HA -0.014 4.475 4.350 0.231 0.000 0.192 190 E C -0.278 176.288 176.600 -0.057 0.000 0.986 190 E CA 0.358 56.737 56.400 -0.034 0.000 0.849 190 E CB 0.429 30.112 29.700 -0.028 0.000 0.797 190 E HN 0.047 nan 8.360 nan 0.000 0.482 191 T N 1.687 116.191 114.554 -0.083 0.000 2.799 191 T HA 0.118 4.607 4.350 0.231 0.000 0.296 191 T C -0.074 174.579 174.700 -0.078 0.000 0.947 191 T CA -0.125 61.914 62.100 -0.101 0.000 1.141 191 T CB 0.440 69.220 68.868 -0.148 0.000 0.891 191 T HN 0.010 nan 8.240 nan 0.000 0.533 192 N N 3.323 121.980 118.700 -0.072 0.000 2.751 192 N HA 0.246 5.124 4.740 0.231 0.000 0.238 192 N C -1.790 173.683 175.510 -0.062 0.000 1.351 192 N CA -0.277 52.739 53.050 -0.058 0.000 0.751 192 N CB 0.835 39.298 38.487 -0.041 0.000 1.342 192 N HN 0.311 nan 8.380 nan 0.000 0.540 193 V N 2.197 122.065 119.914 -0.078 0.000 2.524 193 V HA 0.417 4.676 4.120 0.231 0.000 0.297 193 V C -0.113 175.935 176.094 -0.078 0.000 1.035 193 V CA -0.793 61.457 62.300 -0.084 0.000 0.867 193 V CB 1.905 33.653 31.823 -0.125 0.000 1.004 193 V HN 0.179 nan 8.190 nan 0.000 0.426 194 V N 6.058 125.942 119.914 -0.051 0.000 2.406 194 V HA 0.338 4.597 4.120 0.231 0.000 0.272 194 V C 0.200 176.279 176.094 -0.025 0.000 1.043 194 V CA -0.567 61.712 62.300 -0.035 0.000 0.915 194 V CB 1.351 33.161 31.823 -0.021 0.000 0.988 194 V HN 0.569 nan 8.190 nan 0.000 0.466 195 L N 6.071 127.286 121.223 -0.014 0.000 2.483 195 L HA 0.272 4.751 4.340 0.231 0.000 0.276 195 L C 0.377 177.271 176.870 0.041 0.000 1.213 195 L CA 0.706 55.561 54.840 0.025 0.000 0.843 195 L CB 0.037 42.139 42.059 0.071 0.000 1.107 195 L HN 0.629 nan 8.230 nan 0.000 0.487 196 K N 3.408 123.846 120.400 0.063 0.000 2.469 196 K HA 0.501 4.959 4.320 0.231 0.000 0.254 196 K C -2.532 174.111 176.600 0.072 0.000 0.939 196 K CA -1.826 54.494 56.287 0.055 0.000 0.812 196 K CB 1.746 34.272 32.500 0.043 0.000 1.301 196 K HN 0.249 nan 8.250 nan 0.000 0.433 197 P HA -0.012 nan 4.420 nan 0.000 0.266 197 P C 0.544 177.876 177.300 0.054 0.000 1.195 197 P CA 0.890 64.021 63.100 0.051 0.000 0.768 197 P CB 0.583 32.304 31.700 0.035 0.000 0.838 198 G N 1.561 110.391 108.800 0.052 0.000 2.213 198 G HA2 -0.262 3.836 3.960 0.231 0.000 0.236 198 G HA3 -0.262 3.836 3.960 0.231 0.000 0.236 198 G C 0.205 175.154 174.900 0.081 0.000 0.991 198 G CA -0.292 44.840 45.100 0.052 0.000 0.629 198 G HN 0.452 nan 8.290 nan 0.000 0.517 199 M N 2.245 121.915 119.600 0.117 0.000 2.228 199 M HA 0.449 5.068 4.480 0.231 0.000 0.351 199 M C 0.692 177.104 176.300 0.187 0.000 1.233 199 M CA 0.995 56.406 55.300 0.185 0.000 1.129 199 M CB 0.885 33.639 32.600 0.256 0.000 1.604 199 M HN 0.418 nan 8.290 nan 0.000 0.457 200 T N 1.380 116.053 114.554 0.198 0.000 2.841 200 T HA 0.791 5.280 4.350 0.231 0.000 0.285 200 T C -0.785 174.035 174.700 0.200 0.000 0.991 200 T CA -0.771 61.382 62.100 0.088 0.000 0.966 200 T CB 0.820 69.735 68.868 0.079 0.000 0.962 200 T HN 0.601 nan 8.240 nan 0.000 0.438 201 F N -0.848 119.118 119.950 0.025 0.000 2.831 201 F HA 0.857 5.511 4.527 0.211 0.000 0.318 201 F C -0.508 175.262 175.800 -0.049 0.000 1.174 201 F CA -1.152 56.838 58.000 -0.017 0.000 0.918 201 F CB 0.914 39.908 39.000 -0.010 0.000 1.364 201 F HN 0.706 nan 8.300 nan 0.000 0.475 202 T N -0.613 113.997 114.554 0.093 0.000 2.940 202 T HA 0.834 5.322 4.350 0.231 0.000 0.288 202 T C -0.915 173.929 174.700 0.241 0.000 1.033 202 T CA -0.682 61.426 62.100 0.015 0.000 1.033 202 T CB 1.810 70.570 68.868 -0.181 0.000 1.079 202 T HN 0.730 nan 8.240 nan 0.000 0.496 203 I N 1.738 122.447 120.570 0.232 0.000 2.499 203 I HA 0.395 4.703 4.170 0.231 0.000 0.288 203 I C -0.480 175.798 176.117 0.268 0.000 1.048 203 I CA -0.717 60.798 61.300 0.360 0.000 1.062 203 I CB 2.018 40.205 38.000 0.312 0.000 1.238 203 I HN 0.966 nan 8.210 nan 0.000 0.426 204 E N 6.306 126.684 120.200 0.296 0.000 3.554 204 E HA 0.249 4.737 4.350 0.231 0.000 0.286 204 E C -2.922 173.435 176.600 -0.406 0.000 1.173 204 E CA -1.519 54.889 56.400 0.014 0.000 1.117 204 E CB 0.763 30.551 29.700 0.146 0.000 1.323 204 E HN 0.200 nan 8.360 nan 0.000 0.394 205 P HA -0.008 nan 4.420 nan 0.000 0.268 205 P C -0.372 176.799 177.300 -0.215 0.000 1.204 205 P CA 0.175 62.850 63.100 -0.707 0.000 0.768 205 P CB 0.839 32.338 31.700 -0.335 0.000 0.842 206 M N 2.896 122.442 119.600 -0.091 0.000 2.149 206 M HA 0.322 4.941 4.480 0.231 0.000 0.342 206 M C -0.588 175.716 176.300 0.007 0.000 1.068 206 M CA -0.773 54.513 55.300 -0.023 0.000 0.991 206 M CB 1.785 34.397 32.600 0.021 0.000 1.596 206 M HN 0.059 nan 8.290 nan 0.000 0.439 207 V N 3.790 123.691 119.914 -0.022 0.000 2.540 207 V HA 0.474 4.733 4.120 0.231 0.000 0.302 207 V C -0.433 175.609 176.094 -0.087 0.000 1.035 207 V CA -1.004 61.282 62.300 -0.023 0.000 0.873 207 V CB 1.945 33.753 31.823 -0.025 0.000 0.992 207 V HN 0.746 nan 8.190 nan 0.000 0.428 208 N N 2.336 121.007 118.700 -0.050 0.000 2.456 208 N HA 0.576 5.455 4.740 0.231 0.000 0.296 208 N C 0.822 176.279 175.510 -0.087 0.000 1.102 208 N CA -0.134 52.876 53.050 -0.067 0.000 0.924 208 N CB 2.095 40.579 38.487 -0.006 0.000 1.186 208 N HN 0.712 nan 8.380 nan 0.000 0.492 209 A N 1.096 123.839 122.820 -0.129 0.000 1.968 209 A HA 0.172 4.631 4.320 0.231 0.000 0.217 209 A C 1.258 178.940 177.584 0.163 0.000 1.169 209 A CA 1.590 53.606 52.037 -0.034 0.000 0.638 209 A CB -0.556 18.406 19.000 -0.063 0.000 0.812 209 A HN 0.636 nan 8.150 nan 0.000 0.446 210 G N -0.515 108.329 108.800 0.074 0.000 3.227 210 G HA2 0.407 4.505 3.960 0.231 0.000 0.171 210 G HA3 0.407 4.505 3.960 0.231 0.000 0.171 210 G C -0.108 174.829 174.900 0.060 0.000 1.463 210 G CA -0.593 44.549 45.100 0.070 0.000 1.016 210 G HN 0.326 nan 8.290 nan 0.000 0.594 211 K N 0.503 120.925 120.400 0.036 0.000 2.168 211 K HA 0.152 4.611 4.320 0.231 0.000 0.258 211 K C 1.429 178.041 176.600 0.020 0.000 1.010 211 K CA -0.103 56.199 56.287 0.025 0.000 0.929 211 K CB 1.440 33.949 32.500 0.014 0.000 0.998 211 K HN 0.567 nan 8.250 nan 0.000 0.479 212 K N 0.387 120.794 120.400 0.011 0.000 2.217 212 K HA -0.052 4.407 4.320 0.231 0.000 0.202 212 K C -0.216 176.385 176.600 0.001 0.000 1.051 212 K CA 0.877 57.166 56.287 0.003 0.000 0.952 212 K CB 0.077 32.564 32.500 -0.022 0.000 0.736 212 K HN 0.342 nan 8.250 nan 0.000 0.453 213 E N 1.960 122.158 120.200 -0.002 0.000 2.452 213 E HA 0.063 4.551 4.350 0.231 0.000 0.261 213 E C 0.162 176.770 176.600 0.014 0.000 0.987 213 E CA 0.246 56.646 56.400 -0.000 0.000 0.926 213 E CB 0.440 30.138 29.700 -0.003 0.000 0.934 213 E HN 0.467 nan 8.360 nan 0.000 0.452 214 I N -1.066 119.518 120.570 0.023 0.000 3.170 214 I HA 0.704 5.012 4.170 0.231 0.000 0.312 214 I C -0.419 175.719 176.117 0.035 0.000 1.085 214 I CA -1.325 59.999 61.300 0.039 0.000 0.999 214 I CB 1.970 40.017 38.000 0.078 0.000 1.233 214 I HN 0.063 nan 8.210 nan 0.000 0.467 215 R N 1.263 121.788 120.500 0.040 0.000 2.604 215 R HA 0.483 4.961 4.340 0.231 0.000 0.281 215 R C -1.405 174.924 176.300 0.048 0.000 1.020 215 R CA -0.722 55.399 56.100 0.035 0.000 0.899 215 R CB 2.360 32.675 30.300 0.025 0.000 1.205 215 R HN 0.783 nan 8.270 nan 0.000 0.450 216 T N 3.870 118.452 114.554 0.048 0.000 2.799 216 T HA 0.373 4.862 4.350 0.231 0.000 0.286 216 T C 1.008 175.734 174.700 0.044 0.000 0.973 216 T CA -0.626 61.510 62.100 0.059 0.000 1.035 216 T CB 0.854 69.755 68.868 0.054 0.000 0.932 216 T HN 0.164 nan 8.240 nan 0.000 0.469 217 M N 2.295 121.930 119.600 0.059 0.000 1.801 217 M HA 0.253 4.872 4.480 0.231 0.000 0.211 217 M C 1.502 177.823 176.300 0.035 0.000 1.304 217 M CA -0.024 55.306 55.300 0.049 0.000 0.912 217 M CB -0.002 32.637 32.600 0.066 0.000 1.257 217 M HN 0.436 nan 8.290 nan 0.000 0.458 218 K N 0.876 121.295 120.400 0.032 0.000 2.404 218 K HA 0.002 4.461 4.320 0.231 0.000 0.194 218 K C 0.481 177.095 176.600 0.024 0.000 1.023 218 K CA 0.399 56.696 56.287 0.018 0.000 1.094 218 K CB -0.271 32.239 32.500 0.015 0.000 0.841 218 K HN 0.556 nan 8.250 nan 0.000 0.523 219 D N -0.222 120.210 120.400 0.054 0.000 2.339 219 D HA 0.044 4.823 4.640 0.231 0.000 0.217 219 D C 1.117 177.458 176.300 0.068 0.000 1.050 219 D CA 0.428 54.480 54.000 0.087 0.000 0.856 219 D CB 0.107 40.990 40.800 0.137 0.000 0.922 219 D HN 0.170 nan 8.370 nan 0.000 0.518 220 G N -0.747 108.033 108.800 -0.033 0.000 2.162 220 G HA2 -0.317 3.782 3.960 0.231 0.000 0.260 220 G HA3 -0.317 3.782 3.960 0.231 0.000 0.260 220 G C 0.379 175.006 174.900 -0.455 0.000 0.976 220 G CA 0.504 45.449 45.100 -0.258 0.000 0.655 220 G HN 0.436 nan 8.290 nan 0.000 0.533 221 W N -1.129 120.247 121.300 0.127 0.000 5.070 221 W HA 0.273 5.063 4.660 0.217 0.000 0.176 221 W C 1.130 177.772 176.519 0.205 0.000 1.077 221 W CA 0.360 57.827 57.345 0.203 0.000 1.880 221 W CB -0.115 29.485 29.460 0.234 0.000 0.615 221 W HN 0.160 nan 8.180 nan 0.000 1.044 222 T N 3.253 118.037 114.554 0.384 0.000 2.871 222 T HA 0.248 4.737 4.350 0.231 0.000 0.296 222 T C -0.109 174.684 174.700 0.155 0.000 0.998 222 T CA 0.465 62.708 62.100 0.237 0.000 1.162 222 T CB 0.541 69.506 68.868 0.162 0.000 0.947 222 T HN -0.291 nan 8.240 nan 0.000 0.536 223 V N 5.172 125.144 119.914 0.096 0.000 2.495 223 V HA 0.488 4.747 4.120 0.231 0.000 0.298 223 V C 0.177 176.282 176.094 0.019 0.000 1.031 223 V CA -0.795 61.532 62.300 0.046 0.000 0.871 223 V CB 1.792 33.600 31.823 -0.026 0.000 0.988 223 V HN 0.759 nan 8.190 nan 0.000 0.432 224 K N 1.405 121.822 120.400 0.028 0.000 2.395 224 K HA 0.647 5.105 4.320 0.231 0.000 0.245 224 K C -0.219 176.392 176.600 0.017 0.000 1.017 224 K CA -0.809 55.487 56.287 0.016 0.000 0.852 224 K CB 2.192 34.705 32.500 0.020 0.000 1.311 224 K HN 0.782 nan 8.250 nan 0.000 0.452 225 T N -1.312 113.247 114.554 0.009 0.000 2.907 225 T HA 0.101 4.589 4.350 0.231 0.000 0.298 225 T C 1.067 175.775 174.700 0.013 0.000 1.017 225 T CA -0.457 61.649 62.100 0.010 0.000 1.118 225 T CB 1.328 70.198 68.868 0.002 0.000 0.948 225 T HN 0.648 nan 8.240 nan 0.000 0.531 226 K N 1.248 121.656 120.400 0.014 0.000 2.063 226 K HA -0.180 4.278 4.320 0.231 0.000 0.208 226 K C 1.412 178.018 176.600 0.010 0.000 1.048 226 K CA 1.995 58.289 56.287 0.012 0.000 0.928 226 K CB -0.249 32.257 32.500 0.010 0.000 0.713 226 K HN 0.854 nan 8.250 nan 0.000 0.442 227 D N -0.362 120.044 120.400 0.010 0.000 2.349 227 D HA -0.072 4.707 4.640 0.231 0.000 0.224 227 D C -0.148 176.157 176.300 0.009 0.000 1.029 227 D CA 0.069 54.075 54.000 0.010 0.000 0.879 227 D CB 0.180 40.987 40.800 0.012 0.000 0.906 227 D HN 0.069 nan 8.370 nan 0.000 0.528 228 R N -0.273 120.232 120.500 0.008 0.000 3.656 228 R HA -0.133 4.346 4.340 0.231 0.000 0.297 228 R C -0.151 176.150 176.300 0.003 0.000 1.166 228 R CA 0.887 56.991 56.100 0.006 0.000 0.799 228 R CB -3.314 26.990 30.300 0.007 0.000 1.285 228 R HN 0.580 nan 8.270 nan 0.000 0.477 229 S N -0.703 114.998 115.700 0.002 0.000 2.652 229 S HA 0.618 5.227 4.470 0.231 0.000 0.270 229 S C 1.032 175.620 174.600 -0.020 0.000 1.243 229 S CA -1.056 57.143 58.200 -0.002 0.000 0.999 229 S CB 1.706 64.911 63.200 0.007 0.000 0.973 229 S HN 0.259 nan 8.310 nan 0.000 0.544 230 L N 1.560 122.762 121.223 -0.035 0.000 2.467 230 L HA 0.391 4.870 4.340 0.231 0.000 0.270 230 L C 0.675 177.491 176.870 -0.090 0.000 1.205 230 L CA -0.068 54.737 54.840 -0.059 0.000 0.828 230 L CB 0.907 42.923 42.059 -0.073 0.000 1.101 230 L HN 0.798 nan 8.230 nan 0.000 0.479 231 S N 0.887 116.533 115.700 -0.089 0.000 2.540 231 S HA 0.843 5.452 4.470 0.231 0.000 0.275 231 S C -1.030 173.506 174.600 -0.107 0.000 1.123 231 S CA -0.376 57.764 58.200 -0.099 0.000 0.907 231 S CB 1.715 64.876 63.200 -0.066 0.000 1.081 231 S HN 0.733 nan 8.310 nan 0.000 0.476 232 A N 2.890 125.639 122.820 -0.118 0.000 2.469 232 A HA 0.893 5.352 4.320 0.231 0.000 0.299 232 A C -1.020 176.510 177.584 -0.090 0.000 1.098 232 A CA -0.628 51.342 52.037 -0.111 0.000 0.737 232 A CB 1.951 20.894 19.000 -0.095 0.000 1.312 232 A HN 0.786 nan 8.150 nan 0.000 0.414 233 Q N 0.066 119.783 119.800 -0.137 0.000 2.391 233 Q HA 0.640 5.119 4.340 0.231 0.000 0.279 233 Q C -2.407 173.457 176.000 -0.227 0.000 1.028 233 Q CA -0.455 55.282 55.803 -0.109 0.000 0.836 233 Q CB 1.962 30.635 28.738 -0.108 0.000 1.414 233 Q HN 0.728 nan 8.270 nan 0.000 0.397 234 Y N 0.477 120.695 120.300 -0.137 0.000 2.492 234 Y HA 0.462 5.149 4.550 0.228 0.000 0.346 234 Y C -0.801 175.007 175.900 -0.152 0.000 0.997 234 Y CA -0.615 57.380 58.100 -0.175 0.000 1.025 234 Y CB 2.521 40.849 38.460 -0.220 0.000 1.263 234 Y HN 0.673 nan 8.280 nan 0.000 0.454 235 E N 2.082 122.258 120.200 -0.041 0.000 2.331 235 E HA 0.462 4.950 4.350 0.231 0.000 0.275 235 E C -1.952 174.572 176.600 -0.127 0.000 0.895 235 E CA -0.695 55.690 56.400 -0.025 0.000 0.753 235 E CB 1.531 31.249 29.700 0.030 0.000 1.216 235 E HN 0.679 nan 8.360 nan 0.000 0.434 236 H N 1.130 120.249 119.070 0.082 0.000 2.851 236 H HA 0.370 5.063 4.556 0.228 0.000 0.372 236 H C -1.032 174.297 175.328 0.002 0.000 1.158 236 H CA -0.499 55.579 56.048 0.051 0.000 1.159 236 H CB 2.362 32.158 29.762 0.057 0.000 1.757 236 H HN 0.429 nan 8.280 nan 0.000 0.546 237 T N 4.115 118.754 114.554 0.142 0.000 2.829 237 T HA 0.560 5.049 4.350 0.231 0.000 0.282 237 T C 0.638 175.292 174.700 -0.076 0.000 0.990 237 T CA -0.581 61.525 62.100 0.011 0.000 1.028 237 T CB 0.386 69.276 68.868 0.037 0.000 0.951 237 T HN 0.488 nan 8.240 nan 0.000 0.460 238 I N -0.187 120.253 120.570 -0.217 0.000 3.174 238 I HA 0.909 5.218 4.170 0.231 0.000 0.313 238 I C -1.343 174.596 176.117 -0.296 0.000 1.155 238 I CA -1.324 59.813 61.300 -0.271 0.000 0.977 238 I CB 2.197 39.988 38.000 -0.349 0.000 1.248 238 I HN 0.397 nan 8.210 nan 0.000 0.453 239 V N 3.778 123.567 119.914 -0.208 0.000 2.588 239 V HA 0.500 4.759 4.120 0.231 0.000 0.304 239 V C -0.517 175.518 176.094 -0.099 0.000 1.042 239 V CA -0.523 61.700 62.300 -0.130 0.000 0.877 239 V CB 2.015 33.796 31.823 -0.070 0.000 0.996 239 V HN 0.615 nan 8.190 nan 0.000 0.425 240 V N 6.869 126.763 119.914 -0.033 0.000 2.508 240 V HA 0.366 4.625 4.120 0.231 0.000 0.281 240 V C 0.953 177.060 176.094 0.022 0.000 1.041 240 V CA 0.551 62.867 62.300 0.027 0.000 1.016 240 V CB 1.167 33.063 31.823 0.121 0.000 0.984 240 V HN 1.095 nan 8.190 nan 0.000 0.478 241 T N 0.522 115.086 114.554 0.017 0.000 2.888 241 T HA 0.264 4.753 4.350 0.231 0.000 0.283 241 T C 0.801 175.517 174.700 0.027 0.000 1.013 241 T CA -0.599 61.507 62.100 0.011 0.000 0.938 241 T CB 0.910 69.774 68.868 -0.006 0.000 1.298 241 T HN 0.518 nan 8.240 nan 0.000 0.580 242 D N 1.150 121.561 120.400 0.019 0.000 2.178 242 D HA -0.082 4.697 4.640 0.231 0.000 0.202 242 D C 1.277 177.598 176.300 0.035 0.000 0.974 242 D CA 1.199 55.214 54.000 0.024 0.000 0.841 242 D CB -0.074 40.735 40.800 0.015 0.000 0.953 242 D HN 0.753 nan 8.370 nan 0.000 0.478 243 N N -0.812 117.914 118.700 0.044 0.000 2.305 243 N HA 0.181 5.059 4.740 0.231 0.000 0.248 243 N C 0.689 176.286 175.510 0.145 0.000 1.290 243 N CA 0.136 53.231 53.050 0.076 0.000 0.873 243 N CB 1.403 39.925 38.487 0.058 0.000 1.261 243 N HN 0.155 nan 8.380 nan 0.000 0.504 244 G N 0.163 109.038 108.800 0.125 0.000 2.579 244 G HA2 0.281 4.380 3.960 0.231 0.000 0.080 244 G HA3 0.281 4.380 3.960 0.231 0.000 0.080 244 G C -1.558 173.386 174.900 0.073 0.000 1.040 244 G CA 0.043 45.252 45.100 0.181 0.000 1.118 244 G HN 0.846 nan 8.290 nan 0.000 0.485 245 C N -1.146 118.158 119.300 0.007 0.000 3.321 245 C HA 0.885 5.483 4.460 0.231 0.000 0.329 245 C C -1.107 173.834 174.990 -0.081 0.000 1.394 245 C CA -0.530 58.465 59.018 -0.039 0.000 1.291 245 C CB 1.297 29.007 27.740 -0.050 0.000 1.606 245 C HN 1.141 nan 8.230 nan 0.000 0.463 246 E N 0.860 121.001 120.200 -0.099 0.000 2.224 246 E HA 0.608 5.097 4.350 0.231 0.000 0.265 246 E C -1.208 175.309 176.600 -0.138 0.000 0.878 246 E CA -0.605 55.728 56.400 -0.112 0.000 0.759 246 E CB 1.368 31.014 29.700 -0.090 0.000 1.164 246 E HN 0.704 nan 8.360 nan 0.000 0.414 247 I N 6.454 126.924 120.570 -0.167 0.000 2.379 247 I HA 0.030 4.338 4.170 0.231 0.000 0.290 247 I C 1.107 177.126 176.117 -0.164 0.000 1.063 247 I CA -0.013 61.158 61.300 -0.215 0.000 1.351 247 I CB 0.697 38.488 38.000 -0.347 0.000 1.410 247 I HN 0.651 nan 8.210 nan 0.000 0.505 248 L N 4.786 125.940 121.223 -0.116 0.000 2.418 248 L HA -0.012 4.467 4.340 0.231 0.000 0.218 248 L C 1.550 178.407 176.870 -0.022 0.000 1.125 248 L CA 0.651 55.453 54.840 -0.063 0.000 0.835 248 L CB -0.457 41.576 42.059 -0.042 0.000 0.953 248 L HN 0.735 nan 8.230 nan 0.000 0.454 249 T N -2.795 111.759 114.554 0.000 0.000 3.266 249 T HA 0.276 4.764 4.350 0.231 0.000 0.278 249 T C 0.051 174.836 174.700 0.141 0.000 1.010 249 T CA -0.403 61.766 62.100 0.115 0.000 0.909 249 T CB -0.093 68.924 68.868 0.248 0.000 1.122 249 T HN -0.080 nan 8.240 nan 0.000 0.536 250 L N 2.550 123.748 121.223 -0.042 0.000 2.485 250 L HA 0.387 4.865 4.340 0.231 0.000 0.275 250 L C 0.308 177.226 176.870 0.080 0.000 1.207 250 L CA 0.376 55.195 54.840 -0.036 0.000 0.855 250 L CB 0.327 42.315 42.059 -0.120 0.000 1.114 250 L HN 0.269 nan 8.230 nan 0.000 0.485 251 R N 2.859 123.436 120.500 0.129 0.000 2.873 251 R HA 0.320 4.798 4.340 0.231 0.000 0.264 251 R C 0.881 177.221 176.300 0.067 0.000 1.026 251 R CA -0.622 55.538 56.100 0.101 0.000 1.002 251 R CB 1.139 31.509 30.300 0.117 0.000 1.174 251 R HN 0.678 nan 8.270 nan 0.000 0.488 252 K N 0.470 120.902 120.400 0.052 0.000 2.147 252 K HA -0.160 4.298 4.320 0.231 0.000 0.205 252 K C 0.677 177.301 176.600 0.040 0.000 1.049 252 K CA 2.029 58.338 56.287 0.037 0.000 0.936 252 K CB -0.020 32.500 32.500 0.033 0.000 0.722 252 K HN 0.637 nan 8.250 nan 0.000 0.446 253 D N 0.712 121.143 120.400 0.053 0.000 2.349 253 D HA -0.057 4.721 4.640 0.231 0.000 0.215 253 D C -0.270 176.078 176.300 0.081 0.000 1.016 253 D CA 0.015 54.047 54.000 0.053 0.000 0.870 253 D CB -0.235 40.590 40.800 0.041 0.000 0.917 253 D HN 0.107 nan 8.370 nan 0.000 0.524 254 D N 1.640 122.105 120.400 0.108 0.000 2.424 254 D HA 0.012 4.791 4.640 0.231 0.000 0.244 254 D C 0.674 177.031 176.300 0.095 0.000 1.134 254 D CA 0.613 54.717 54.000 0.174 0.000 0.881 254 D CB 1.392 42.299 40.800 0.178 0.000 1.191 254 D HN 0.155 nan 8.370 nan 0.000 0.445 255 T N 0.647 115.286 114.554 0.143 0.000 3.221 255 T HA 0.470 4.959 4.350 0.231 0.000 0.246 255 T C 0.422 175.022 174.700 -0.167 0.000 0.952 255 T CA -0.583 61.538 62.100 0.035 0.000 0.994 255 T CB -0.342 68.592 68.868 0.110 0.000 1.127 255 T HN 0.336 nan 8.240 nan 0.000 0.549 256 I N 1.297 121.688 120.570 -0.298 0.000 2.775 256 I HA 0.446 4.755 4.170 0.231 0.000 0.295 256 I C -2.569 173.377 176.117 -0.284 0.000 1.287 256 I CA -2.737 58.288 61.300 -0.459 0.000 1.029 256 I CB 2.704 40.106 38.000 -0.997 0.000 1.282 256 I HN 0.001 nan 8.210 nan 0.000 0.426 257 P HA 0.146 nan 4.420 nan 0.000 0.271 257 P C 0.066 177.256 177.300 -0.184 0.000 1.218 257 P CA -0.149 62.847 63.100 -0.173 0.000 0.780 257 P CB 1.396 33.005 31.700 -0.152 0.000 0.901 258 A N 3.950 126.681 122.820 -0.149 0.000 1.877 258 A HA -0.055 4.404 4.320 0.231 0.000 0.216 258 A C 1.337 178.834 177.584 -0.145 0.000 1.186 258 A CA 1.053 53.000 52.037 -0.150 0.000 0.620 258 A CB -0.755 18.178 19.000 -0.112 0.000 0.822 258 A HN 0.595 nan 8.150 nan 0.000 0.443 259 I N 0.621 121.114 120.570 -0.127 0.000 2.321 259 I HA 0.307 4.616 4.170 0.231 0.000 0.291 259 I C -1.014 175.016 176.117 -0.144 0.000 0.998 259 I CA -0.176 61.052 61.300 -0.121 0.000 1.227 259 I CB 1.461 39.403 38.000 -0.097 0.000 1.368 259 I HN 0.124 nan 8.210 nan 0.000 0.466 260 I N 5.842 126.316 120.570 -0.160 0.000 2.337 260 I HA 0.238 4.546 4.170 0.231 0.000 0.285 260 I C -0.043 175.905 176.117 -0.283 0.000 1.041 260 I CA -0.011 61.154 61.300 -0.225 0.000 1.199 260 I CB 0.935 38.809 38.000 -0.210 0.000 1.370 260 I HN 0.500 nan 8.210 nan 0.000 0.470 261 S N 4.229 119.757 115.700 -0.287 0.000 2.578 261 S HA 0.421 5.029 4.470 0.231 0.000 0.283 261 S C 0.428 174.800 174.600 -0.380 0.000 1.195 261 S CA -0.528 57.526 58.200 -0.244 0.000 1.050 261 S CB 1.085 64.209 63.200 -0.126 0.000 1.012 261 S HN 0.515 nan 8.310 nan 0.000 0.511 262 H N 0.236 119.293 119.070 -0.022 0.000 2.784 262 H HA 0.245 4.938 4.556 0.230 0.000 0.273 262 H C -0.288 175.032 175.328 -0.014 0.000 1.112 262 H CA -0.336 55.701 56.048 -0.017 0.000 1.162 262 H CB 0.256 30.011 29.762 -0.012 0.000 1.586 262 H HN 0.501 nan 8.280 nan 0.000 0.548 263 D N 0.000 120.434 120.400 0.056 0.000 6.856 263 D HA 0.000 4.779 4.640 0.231 0.000 0.175 263 D CA 0.000 54.020 54.000 0.034 0.000 0.868 263 D CB 0.000 40.804 40.800 0.007 0.000 0.688 263 D HN 0.000 nan 8.370 nan 0.000 0.683