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 2gu4_1_A DATA FIRST_RESID 4 DATA SEQUENCE SIKTPEDIEK MRVAGRLAAE VLEMIEPYVK PGVSTGELDR ICNDYIVNEQ DATA SEQUENCE HAVSACLGYH GYPKSVCISI NEVVCHGIPD DAKLLKDGDI VNIDVTVIKD DATA SEQUENCE GFHGDTSKMF IVGKPTIMGE RLCRITQESL YLALRMVKPG INLREIGAAI DATA SEQUENCE QKFVEAEGFS VVREYCGHGI GRGFHEEPQV LHYDSRETNV VLKPGMTFTI DATA SEQUENCE EPMVNAGKKE IRTMKDGWTV KTKDRSLSAQ YEHTIVVTDN GCEILTLRKD DATA SEQUENCE DTIPAIISHD E 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.652 174.600 0.086 0.000 1.055 4 S CA 0.000 58.247 58.200 0.079 0.000 1.107 4 S CB 0.000 63.250 63.200 0.083 0.000 0.593 5 I N 1.803 122.417 120.570 0.074 0.000 2.330 5 I HA 0.447 4.712 4.170 0.158 0.000 0.289 5 I C -0.053 176.106 176.117 0.070 0.000 1.001 5 I CA -0.607 60.733 61.300 0.066 0.000 1.193 5 I CB 1.342 39.371 38.000 0.049 0.000 1.345 5 I HN 0.595 nan 8.210 nan 0.000 0.461 6 K N 4.360 124.802 120.400 0.071 0.000 2.237 6 K HA 0.312 4.727 4.320 0.158 0.000 0.270 6 K C 0.587 177.206 176.600 0.031 0.000 1.015 6 K CA -0.298 56.030 56.287 0.068 0.000 0.949 6 K CB 1.066 33.601 32.500 0.058 0.000 0.976 6 K HN 0.713 nan 8.250 nan 0.000 0.472 7 T N -1.225 113.344 114.554 0.026 0.000 2.847 7 T HA 0.221 4.666 4.350 0.158 0.000 0.279 7 T C -1.796 172.886 174.700 -0.030 0.000 0.984 7 T CA -1.785 60.318 62.100 0.005 0.000 0.988 7 T CB 1.001 69.879 68.868 0.017 0.000 1.040 7 T HN 0.135 nan 8.240 nan 0.000 0.528 8 P HA -0.071 nan 4.420 nan 0.000 0.216 8 P C 1.210 178.465 177.300 -0.074 0.000 1.150 8 P CA 1.003 64.074 63.100 -0.048 0.000 0.837 8 P CB 0.051 31.731 31.700 -0.033 0.000 0.786 9 E N -0.573 119.589 120.200 -0.064 0.000 2.077 9 E HA -0.164 4.281 4.350 0.158 0.000 0.193 9 E C 1.753 178.244 176.600 -0.181 0.000 0.989 9 E CA 1.217 57.567 56.400 -0.083 0.000 0.800 9 E CB -0.929 28.750 29.700 -0.035 0.000 0.746 9 E HN 0.306 nan 8.360 nan 0.000 0.452 10 D N 0.197 120.481 120.400 -0.194 0.000 2.097 10 D HA -0.121 4.614 4.640 0.158 0.000 0.195 10 D C 2.069 178.057 176.300 -0.519 0.000 0.989 10 D CA 0.850 54.577 54.000 -0.456 0.000 0.827 10 D CB -0.234 40.485 40.800 -0.135 0.000 0.966 10 D HN 0.208 nan 8.370 nan 0.000 0.456 11 I N 0.910 121.329 120.570 -0.252 0.000 2.208 11 I HA -0.262 4.003 4.170 0.158 0.000 0.245 11 I C 2.438 178.435 176.117 -0.199 0.000 1.097 11 I CA 1.026 62.212 61.300 -0.191 0.000 1.363 11 I CB -0.151 37.783 38.000 -0.109 0.000 1.051 11 I HN -0.087 nan 8.210 nan 0.000 0.413 12 E N 1.673 121.762 120.200 -0.186 0.000 2.110 12 E HA -0.205 4.239 4.350 0.158 0.000 0.193 12 E C 2.016 178.509 176.600 -0.177 0.000 0.988 12 E CA 1.582 57.894 56.400 -0.147 0.000 0.804 12 E CB -0.055 29.578 29.700 -0.111 0.000 0.745 12 E HN 0.332 nan 8.360 nan 0.000 0.458 13 K N -0.470 119.753 120.400 -0.295 0.000 2.148 13 K HA -0.028 4.387 4.320 0.158 0.000 0.204 13 K C 2.206 178.662 176.600 -0.241 0.000 1.050 13 K CA 1.423 57.533 56.287 -0.295 0.000 0.942 13 K CB -0.143 32.056 32.500 -0.503 0.000 0.724 13 K HN 0.248 nan 8.250 nan 0.000 0.446 14 M N 0.195 119.605 119.600 -0.316 0.000 2.319 14 M HA -0.074 4.501 4.480 0.158 0.000 0.265 14 M C 1.981 178.244 176.300 -0.063 0.000 1.068 14 M CA 1.224 56.451 55.300 -0.121 0.000 1.118 14 M CB -0.081 32.459 32.600 -0.100 0.000 1.395 14 M HN 0.082 nan 8.290 nan 0.000 0.435 15 R N -0.276 120.171 120.500 -0.089 0.000 2.075 15 R HA -0.075 4.359 4.340 0.158 0.000 0.232 15 R C 2.140 178.421 176.300 -0.033 0.000 1.126 15 R CA 1.166 57.232 56.100 -0.057 0.000 0.963 15 R CB -0.434 29.827 30.300 -0.065 0.000 0.858 15 R HN 0.242 nan 8.270 nan 0.000 0.435 16 V N 0.863 120.755 119.914 -0.037 0.000 2.358 16 V HA -0.194 4.020 4.120 0.158 0.000 0.246 16 V C 2.435 178.532 176.094 0.005 0.000 1.047 16 V CA 1.922 64.213 62.300 -0.015 0.000 1.035 16 V CB -0.604 31.209 31.823 -0.018 0.000 0.658 16 V HN 0.370 nan 8.190 nan 0.000 0.452 17 A N 0.510 123.338 122.820 0.014 0.000 1.898 17 A HA -0.048 4.367 4.320 0.158 0.000 0.216 17 A C 2.405 180.010 177.584 0.036 0.000 1.181 17 A CA 1.841 53.896 52.037 0.030 0.000 0.620 17 A CB -1.174 17.863 19.000 0.062 0.000 0.819 17 A HN 0.514 nan 8.150 nan 0.000 0.442 18 G N -0.573 108.249 108.800 0.036 0.000 2.418 18 G HA2 -0.257 3.798 3.960 0.158 0.000 0.217 18 G HA3 -0.257 3.798 3.960 0.158 0.000 0.217 18 G C 1.751 176.681 174.900 0.050 0.000 1.158 18 G CA 0.951 46.079 45.100 0.047 0.000 0.771 18 G HN 0.495 nan 8.290 nan 0.000 0.545 19 R N 0.246 120.766 120.500 0.033 0.000 2.091 19 R HA 0.002 4.437 4.340 0.158 0.000 0.238 19 R C 2.567 178.902 176.300 0.058 0.000 1.136 19 R CA 1.215 57.339 56.100 0.039 0.000 0.959 19 R CB -0.488 29.825 30.300 0.022 0.000 0.856 19 R HN 0.420 nan 8.270 nan 0.000 0.437 20 L N 0.331 121.585 121.223 0.051 0.000 2.017 20 L HA -0.139 4.295 4.340 0.158 0.000 0.208 20 L C 2.828 179.752 176.870 0.090 0.000 1.073 20 L CA 1.406 56.284 54.840 0.064 0.000 0.745 20 L CB -0.663 41.414 42.059 0.030 0.000 0.894 20 L HN 0.274 nan 8.230 nan 0.000 0.432 21 A N 0.091 122.955 122.820 0.073 0.000 1.908 21 A HA -0.194 4.221 4.320 0.158 0.000 0.218 21 A C 2.513 180.158 177.584 0.102 0.000 1.181 21 A CA 1.863 53.949 52.037 0.082 0.000 0.627 21 A CB -0.687 18.355 19.000 0.070 0.000 0.818 21 A HN 0.421 nan 8.150 nan 0.000 0.445 22 A N -0.277 122.605 122.820 0.104 0.000 1.930 22 A HA -0.127 4.288 4.320 0.158 0.000 0.217 22 A C 1.865 179.513 177.584 0.108 0.000 1.175 22 A CA 1.483 53.587 52.037 0.112 0.000 0.627 22 A CB -0.471 18.598 19.000 0.115 0.000 0.815 22 A HN 0.637 nan 8.150 nan 0.000 0.443 23 E N -0.276 119.995 120.200 0.117 0.000 2.268 23 E HA -0.081 4.363 4.350 0.158 0.000 0.195 23 E C 1.813 178.493 176.600 0.133 0.000 0.995 23 E CA 0.946 57.427 56.400 0.135 0.000 0.836 23 E CB -0.167 29.642 29.700 0.180 0.000 0.763 23 E HN 0.432 nan 8.360 nan 0.000 0.491 24 V N 1.306 121.313 119.914 0.156 0.000 2.358 24 V HA -0.223 3.991 4.120 0.158 0.000 0.246 24 V C 2.203 178.325 176.094 0.046 0.000 1.047 24 V CA 1.314 63.682 62.300 0.113 0.000 1.035 24 V CB -0.318 31.598 31.823 0.156 0.000 0.658 24 V HN 0.286 nan 8.190 nan 0.000 0.452 25 L N -0.462 120.820 121.223 0.099 0.000 2.093 25 L HA -0.150 4.284 4.340 0.158 0.000 0.208 25 L C 2.541 179.494 176.870 0.138 0.000 1.085 25 L CA 1.506 56.442 54.840 0.161 0.000 0.755 25 L CB -0.540 41.618 42.059 0.165 0.000 0.904 25 L HN 0.384 nan 8.230 nan 0.000 0.435 26 E N -0.378 119.864 120.200 0.071 0.000 2.150 26 E HA -0.225 4.220 4.350 0.158 0.000 0.193 26 E C 2.183 178.755 176.600 -0.046 0.000 0.985 26 E CA 0.914 57.335 56.400 0.035 0.000 0.814 26 E CB 0.000 29.720 29.700 0.033 0.000 0.752 26 E HN 0.354 nan 8.360 nan 0.000 0.466 27 M N 0.736 120.265 119.600 -0.119 0.000 2.193 27 M HA -0.090 4.484 4.480 0.158 0.000 0.265 27 M C 2.137 178.310 176.300 -0.212 0.000 1.071 27 M CA 1.162 56.311 55.300 -0.251 0.000 1.140 27 M CB -0.220 32.017 32.600 -0.604 0.000 1.369 27 M HN 0.117 nan 8.290 nan 0.000 0.423 28 I N 1.471 121.967 120.570 -0.125 0.000 2.493 28 I HA -0.193 4.072 4.170 0.158 0.000 0.254 28 I C 1.999 177.971 176.117 -0.242 0.000 1.160 28 I CA 1.248 62.500 61.300 -0.080 0.000 1.445 28 I CB -0.566 37.386 38.000 -0.079 0.000 1.086 28 I HN 0.389 nan 8.210 nan 0.000 0.433 29 E N 1.843 121.944 120.200 -0.165 0.000 2.119 29 E HA -0.254 4.191 4.350 0.158 0.000 0.221 29 E C -0.630 175.831 176.600 -0.231 0.000 1.062 29 E CA 2.941 59.292 56.400 -0.082 0.000 0.894 29 E CB -1.492 28.257 29.700 0.083 0.000 0.785 29 E HN 0.385 nan 8.360 nan 0.000 0.472 30 P HA -0.155 nan 4.420 nan 0.000 0.225 30 P C 0.466 177.539 177.300 -0.378 0.000 1.148 30 P CA 1.260 64.115 63.100 -0.408 0.000 0.779 30 P CB -0.150 31.240 31.700 -0.516 0.000 0.780 31 Y N -0.647 119.583 120.300 -0.117 0.000 2.523 31 Y HA 0.080 4.724 4.550 0.157 0.000 0.279 31 Y C 1.502 177.312 175.900 -0.151 0.000 1.139 31 Y CA -0.577 57.450 58.100 -0.122 0.000 1.296 31 Y CB -0.880 37.504 38.460 -0.127 0.000 1.045 31 Y HN -0.293 nan 8.280 nan 0.000 0.538 32 V N 3.272 123.111 119.914 -0.126 0.000 2.229 32 V HA 0.100 4.315 4.120 0.158 0.000 0.245 32 V C 0.150 176.198 176.094 -0.076 0.000 1.243 32 V CA -0.152 62.041 62.300 -0.179 0.000 1.176 32 V CB -0.972 30.595 31.823 -0.428 0.000 1.323 32 V HN 0.064 nan 8.190 nan 0.000 0.499 33 K N 3.817 124.198 120.400 -0.032 0.000 2.400 33 K HA 0.570 4.985 4.320 0.158 0.000 0.246 33 K C -2.894 173.702 176.600 -0.007 0.000 0.995 33 K CA -2.398 53.884 56.287 -0.009 0.000 0.840 33 K CB 2.057 34.562 32.500 0.008 0.000 1.293 33 K HN 0.049 nan 8.250 nan 0.000 0.445 34 P HA 0.029 nan 4.420 nan 0.000 0.265 34 P C 0.666 177.964 177.300 -0.003 0.000 1.193 34 P CA 0.987 64.086 63.100 -0.002 0.000 0.765 34 P CB 0.391 32.092 31.700 0.002 0.000 0.823 35 G N 1.188 109.985 108.800 -0.005 0.000 2.284 35 G HA2 -0.241 3.813 3.960 0.158 0.000 0.230 35 G HA3 -0.241 3.813 3.960 0.158 0.000 0.230 35 G C 0.221 175.114 174.900 -0.011 0.000 1.021 35 G CA 0.025 45.121 45.100 -0.007 0.000 0.619 35 G HN 0.673 nan 8.290 nan 0.000 0.510 36 V N 2.492 122.397 119.914 -0.014 0.000 2.775 36 V HA 0.614 4.829 4.120 0.158 0.000 0.299 36 V C 1.058 177.137 176.094 -0.025 0.000 1.062 36 V CA 0.693 62.980 62.300 -0.021 0.000 1.063 36 V CB 1.562 33.372 31.823 -0.020 0.000 0.994 36 V HN 1.381 nan 8.190 nan 0.000 0.483 37 S N 2.942 118.625 115.700 -0.029 0.000 2.616 37 S HA 0.263 4.828 4.470 0.158 0.000 0.277 37 S C 1.128 175.710 174.600 -0.031 0.000 1.234 37 S CA 0.119 58.303 58.200 -0.026 0.000 1.028 37 S CB 1.460 64.645 63.200 -0.025 0.000 0.988 37 S HN 1.072 nan 8.310 nan 0.000 0.522 38 T N -0.750 113.789 114.554 -0.024 0.000 2.951 38 T HA 0.085 4.529 4.350 0.158 0.000 0.268 38 T C 1.910 176.596 174.700 -0.023 0.000 1.073 38 T CA 0.923 63.009 62.100 -0.024 0.000 1.134 38 T CB -1.099 67.763 68.868 -0.010 0.000 0.884 38 T HN 0.823 nan 8.240 nan 0.000 0.479 39 G N 1.260 110.046 108.800 -0.024 0.000 2.408 39 G HA2 -0.177 3.878 3.960 0.158 0.000 0.217 39 G HA3 -0.177 3.878 3.960 0.158 0.000 0.217 39 G C 1.530 176.411 174.900 -0.032 0.000 1.150 39 G CA 0.905 45.989 45.100 -0.026 0.000 0.776 39 G HN 0.552 nan 8.290 nan 0.000 0.542 40 E N 0.555 120.732 120.200 -0.040 0.000 2.072 40 E HA 0.004 4.449 4.350 0.158 0.000 0.191 40 E C 2.526 179.089 176.600 -0.062 0.000 0.985 40 E CA 0.583 56.951 56.400 -0.055 0.000 0.801 40 E CB -0.465 29.198 29.700 -0.063 0.000 0.750 40 E HN 0.423 nan 8.360 nan 0.000 0.452 41 L N 0.419 121.610 121.223 -0.053 0.000 2.079 41 L HA -0.185 4.250 4.340 0.158 0.000 0.210 41 L C 2.261 179.111 176.870 -0.033 0.000 1.081 41 L CA 1.805 56.614 54.840 -0.052 0.000 0.752 41 L CB -0.508 41.514 42.059 -0.063 0.000 0.896 41 L HN 0.243 nan 8.230 nan 0.000 0.433 42 D N -0.106 120.282 120.400 -0.021 0.000 2.117 42 D HA -0.182 4.553 4.640 0.158 0.000 0.197 42 D C 2.342 178.640 176.300 -0.003 0.000 0.987 42 D CA 1.169 55.168 54.000 -0.001 0.000 0.829 42 D CB 0.155 40.957 40.800 0.004 0.000 0.961 42 D HN 0.084 nan 8.370 nan 0.000 0.460 43 R N -0.271 120.217 120.500 -0.020 0.000 2.075 43 R HA -0.012 4.422 4.340 0.158 0.000 0.232 43 R C 2.485 178.773 176.300 -0.019 0.000 1.126 43 R CA 1.032 57.119 56.100 -0.021 0.000 0.963 43 R CB -0.245 30.035 30.300 -0.035 0.000 0.858 43 R HN 0.346 nan 8.270 nan 0.000 0.435 44 I N 0.014 120.559 120.570 -0.041 0.000 2.179 44 I HA -0.361 3.904 4.170 0.158 0.000 0.242 44 I C 2.408 178.540 176.117 0.025 0.000 1.088 44 I CA 1.060 62.332 61.300 -0.047 0.000 1.357 44 I CB -0.351 37.577 38.000 -0.120 0.000 1.051 44 I HN 0.261 nan 8.210 nan 0.000 0.409 45 C N 0.320 119.638 119.300 0.029 0.000 2.432 45 C HA -0.173 4.382 4.460 0.158 0.000 0.277 45 C C 2.743 177.792 174.990 0.099 0.000 1.249 45 C CA 1.170 60.231 59.018 0.073 0.000 1.725 45 C CB -1.474 26.297 27.740 0.052 0.000 2.028 45 C HN 0.573 nan 8.230 nan 0.000 0.477 46 N N 0.801 119.534 118.700 0.056 0.000 2.120 46 N HA -0.158 4.677 4.740 0.158 0.000 0.188 46 N C 1.094 176.626 175.510 0.036 0.000 1.024 46 N CA 1.588 54.662 53.050 0.041 0.000 0.852 46 N CB -0.282 38.219 38.487 0.023 0.000 1.003 46 N HN 0.462 nan 8.380 nan 0.000 0.424 47 D N -0.228 120.195 120.400 0.038 0.000 2.144 47 D HA -0.161 4.574 4.640 0.158 0.000 0.199 47 D C 1.615 177.940 176.300 0.043 0.000 0.984 47 D CA 0.757 54.773 54.000 0.025 0.000 0.834 47 D CB -0.513 40.299 40.800 0.019 0.000 0.955 47 D HN 0.383 nan 8.370 nan 0.000 0.465 48 Y N 1.250 121.526 120.300 -0.040 0.000 2.163 48 Y HA -0.121 4.523 4.550 0.156 0.000 0.288 48 Y C 2.222 178.085 175.900 -0.060 0.000 1.136 48 Y CA 1.119 59.194 58.100 -0.041 0.000 1.147 48 Y CB -0.366 38.090 38.460 -0.007 0.000 0.987 48 Y HN -0.101 nan 8.280 nan 0.000 0.509 49 I N -1.279 119.297 120.570 0.011 0.000 2.179 49 I HA -0.322 3.943 4.170 0.158 0.000 0.242 49 I C 2.150 178.185 176.117 -0.135 0.000 1.088 49 I CA 1.444 62.703 61.300 -0.069 0.000 1.357 49 I CB -0.535 37.472 38.000 0.011 0.000 1.051 49 I HN 0.074 nan 8.210 nan 0.000 0.409 50 V N 0.850 120.705 119.914 -0.098 0.000 2.302 50 V HA -0.171 4.044 4.120 0.158 0.000 0.243 50 V C 2.049 178.030 176.094 -0.188 0.000 1.036 50 V CA 1.745 63.986 62.300 -0.098 0.000 1.020 50 V CB -0.720 31.078 31.823 -0.042 0.000 0.657 50 V HN 0.413 nan 8.190 nan 0.000 0.453 51 N N -0.058 118.521 118.700 -0.201 0.000 2.250 51 N HA -0.087 4.748 4.740 0.158 0.000 0.181 51 N C 1.759 176.961 175.510 -0.513 0.000 1.017 51 N CA 1.212 54.107 53.050 -0.258 0.000 0.866 51 N CB 0.067 38.480 38.487 -0.123 0.000 0.985 51 N HN 0.612 nan 8.380 nan 0.000 0.429 52 E N 0.441 120.327 120.200 -0.523 0.000 2.206 52 E HA 0.084 4.529 4.350 0.158 0.000 0.195 52 E C 1.464 177.691 176.600 -0.621 0.000 0.935 52 E CA 0.205 56.253 56.400 -0.585 0.000 0.875 52 E CB 0.089 29.444 29.700 -0.576 0.000 0.841 52 E HN 0.325 nan 8.360 nan 0.000 0.477 53 Q N 0.089 119.550 119.800 -0.564 0.000 2.389 53 Q HA 0.002 4.437 4.340 0.158 0.000 0.204 53 Q C -0.367 175.546 176.000 -0.146 0.000 0.944 53 Q CA 0.253 55.867 55.803 -0.316 0.000 0.908 53 Q CB 0.301 28.888 28.738 -0.252 0.000 1.002 53 Q HN 0.320 nan 8.270 nan 0.000 0.493 54 H N -1.277 117.723 119.070 -0.117 0.000 2.770 54 H HA -0.168 4.482 4.556 0.157 0.000 0.309 54 H C -0.160 175.130 175.328 -0.063 0.000 1.206 54 H CA 0.789 56.792 56.048 -0.075 0.000 1.147 54 H CB -1.620 28.105 29.762 -0.061 0.000 1.422 54 H HN 0.429 nan 8.280 nan 0.000 0.420 55 A N -0.534 122.277 122.820 -0.016 0.000 2.793 55 A HA 0.885 5.299 4.320 0.158 0.000 0.236 55 A C -0.146 177.417 177.584 -0.034 0.000 1.242 55 A CA 0.074 52.096 52.037 -0.024 0.000 0.885 55 A CB 2.357 21.332 19.000 -0.042 0.000 1.436 55 A HN 0.305 nan 8.150 nan 0.000 0.483 56 V N -0.701 119.182 119.914 -0.052 0.000 3.048 56 V HA 0.590 4.805 4.120 0.158 0.000 0.303 56 V C -0.171 175.883 176.094 -0.066 0.000 1.214 56 V CA -0.012 62.260 62.300 -0.047 0.000 0.984 56 V CB 2.120 33.919 31.823 -0.041 0.000 1.054 56 V HN 1.360 nan 8.190 nan 0.000 0.430 57 S N 4.151 119.828 115.700 -0.038 0.000 2.549 57 S HA 0.529 5.094 4.470 0.158 0.000 0.279 57 S C 1.128 175.685 174.600 -0.071 0.000 1.321 57 S CA 0.328 58.501 58.200 -0.045 0.000 1.054 57 S CB 1.426 64.631 63.200 0.008 0.000 0.899 57 S HN 1.549 nan 8.310 nan 0.000 0.497 58 A N 3.832 126.549 122.820 -0.171 0.000 2.132 58 A HA 0.111 4.526 4.320 0.158 0.000 0.213 58 A C 2.064 179.607 177.584 -0.069 0.000 1.154 58 A CA 0.480 52.372 52.037 -0.242 0.000 0.753 58 A CB -0.870 17.753 19.000 -0.630 0.000 0.826 58 A HN 0.927 nan 8.150 nan 0.000 0.469 59 C N -1.077 118.221 119.300 -0.005 0.000 2.466 59 C HA 0.125 4.680 4.460 0.158 0.000 0.278 59 C C 1.198 176.355 174.990 0.278 0.000 1.288 59 C CA -0.327 58.762 59.018 0.117 0.000 1.722 59 C CB -1.456 26.254 27.740 -0.051 0.000 2.017 59 C HN 0.585 nan 8.230 nan 0.000 0.488 60 L N 1.742 123.097 121.223 0.221 0.000 2.584 60 L HA 0.382 4.817 4.340 0.158 0.000 0.272 60 L C 1.257 178.259 176.870 0.220 0.000 1.195 60 L CA 1.654 56.620 54.840 0.208 0.000 0.920 60 L CB -0.291 41.837 42.059 0.114 0.000 1.173 60 L HN 0.610 nan 8.230 nan 0.000 0.489 61 G N 3.292 112.225 108.800 0.222 0.000 2.234 61 G HA2 -0.378 3.677 3.960 0.158 0.000 0.260 61 G HA3 -0.378 3.677 3.960 0.158 0.000 0.260 61 G C 0.194 175.278 174.900 0.306 0.000 0.987 61 G CA 0.331 45.558 45.100 0.211 0.000 0.625 61 G HN 0.829 nan 8.290 nan 0.000 0.532 62 Y N 2.267 122.739 120.300 0.286 0.000 2.713 62 Y HA 0.355 5.005 4.550 0.167 0.000 0.341 62 Y C 1.349 177.583 175.900 0.556 0.000 1.167 62 Y CA 0.583 58.922 58.100 0.399 0.000 1.503 62 Y CB -0.430 38.286 38.460 0.428 0.000 1.199 62 Y HN 0.477 nan 8.280 nan 0.000 0.525 63 H N 3.191 122.163 119.070 -0.164 0.000 2.822 63 H HA -0.208 4.445 4.556 0.162 0.000 0.295 63 H C 1.351 176.836 175.328 0.262 0.000 1.151 63 H CA 1.274 57.281 56.048 -0.068 0.000 1.151 63 H CB -1.282 28.340 29.762 -0.233 0.000 1.343 63 H HN 1.059 nan 8.280 nan 0.000 0.382 64 G N -1.789 107.206 108.800 0.324 0.000 2.195 64 G HA2 -0.380 3.675 3.960 0.158 0.000 0.246 64 G HA3 -0.380 3.675 3.960 0.158 0.000 0.246 64 G C 0.198 175.296 174.900 0.331 0.000 0.984 64 G CA -0.037 45.248 45.100 0.308 0.000 0.633 64 G HN 0.650 nan 8.290 nan 0.000 0.525 65 Y N 3.257 123.679 120.300 0.205 0.000 2.865 65 Y HA 0.234 4.887 4.550 0.172 0.000 0.338 65 Y C -0.060 175.772 175.900 -0.114 0.000 1.269 65 Y CA -0.165 57.768 58.100 -0.279 0.000 1.585 65 Y CB 0.912 39.039 38.460 -0.555 0.000 1.224 65 Y HN 0.127 nan 8.280 nan 0.000 0.554 66 P HA -0.071 nan 4.420 nan 0.000 0.227 66 P C -0.202 176.891 177.300 -0.346 0.000 1.161 66 P CA 1.201 64.066 63.100 -0.393 0.000 0.788 66 P CB 0.629 32.135 31.700 -0.324 0.000 0.822 67 K N -0.931 119.147 120.400 -0.537 0.000 2.307 67 K HA 0.411 4.826 4.320 0.158 0.000 0.239 67 K C 1.275 177.958 176.600 0.139 0.000 1.083 67 K CA -0.660 55.543 56.287 -0.140 0.000 0.913 67 K CB 0.488 32.914 32.500 -0.123 0.000 1.322 67 K HN -0.265 nan 8.250 nan 0.000 0.514 68 S N -0.264 115.512 115.700 0.126 0.000 2.483 68 S HA 0.062 4.626 4.470 0.158 0.000 0.221 68 S C 0.666 175.339 174.600 0.121 0.000 1.030 68 S CA -0.175 58.097 58.200 0.120 0.000 0.925 68 S CB 0.279 63.516 63.200 0.062 0.000 0.795 68 S HN 0.456 nan 8.310 nan 0.000 0.511 69 V N -1.755 118.245 119.914 0.143 0.000 3.078 69 V HA 0.657 4.871 4.120 0.158 0.000 0.311 69 V C -0.957 175.215 176.094 0.130 0.000 1.138 69 V CA -1.390 60.967 62.300 0.094 0.000 1.007 69 V CB 1.179 33.043 31.823 0.068 0.000 1.045 69 V HN 0.077 nan 8.190 nan 0.000 0.432 70 C N 3.077 122.411 119.300 0.057 0.000 2.319 70 C HA 0.742 5.297 4.460 0.158 0.000 0.335 70 C C 0.077 175.119 174.990 0.085 0.000 1.274 70 C CA -0.314 58.755 59.018 0.084 0.000 1.806 70 C CB -0.393 27.357 27.740 0.017 0.000 2.329 70 C HN 0.750 nan 8.230 nan 0.000 0.524 71 I N 3.179 123.804 120.570 0.092 0.000 2.439 71 I HA 0.277 4.542 4.170 0.158 0.000 0.283 71 I C -0.275 175.874 176.117 0.053 0.000 1.023 71 I CA 0.277 61.612 61.300 0.058 0.000 1.100 71 I CB 1.367 39.388 38.000 0.035 0.000 1.238 71 I HN 0.581 nan 8.210 nan 0.000 0.445 72 S N 7.075 122.796 115.700 0.035 0.000 2.449 72 S HA 0.660 5.224 4.470 0.158 0.000 0.310 72 S C -0.327 174.275 174.600 0.003 0.000 1.096 72 S CA -0.525 57.685 58.200 0.017 0.000 1.095 72 S CB 1.620 64.815 63.200 -0.007 0.000 1.007 72 S HN 0.359 nan 8.310 nan 0.000 0.474 73 I N 3.242 123.813 120.570 0.003 0.000 2.441 73 I HA 0.351 4.616 4.170 0.158 0.000 0.295 73 I C 0.578 176.688 176.117 -0.012 0.000 0.994 73 I CA -0.702 60.596 61.300 -0.003 0.000 1.144 73 I CB 1.228 39.230 38.000 0.003 0.000 1.314 73 I HN 0.592 nan 8.210 nan 0.000 0.445 74 N N 4.181 122.869 118.700 -0.019 0.000 1.320 74 N HA -0.321 4.514 4.740 0.158 0.000 0.139 74 N C 1.327 176.817 175.510 -0.033 0.000 0.550 74 N CA 2.208 55.243 53.050 -0.026 0.000 1.036 74 N CB -0.716 37.761 38.487 -0.015 0.000 1.344 74 N HN 0.840 nan 8.380 nan 0.000 0.468 75 E N 2.362 122.547 120.200 -0.024 0.000 2.472 75 E HA -0.025 4.420 4.350 0.158 0.000 0.200 75 E C 0.299 176.882 176.600 -0.029 0.000 1.046 75 E CA 0.511 56.895 56.400 -0.026 0.000 0.871 75 E CB -0.246 29.445 29.700 -0.015 0.000 0.806 75 E HN 0.366 nan 8.360 nan 0.000 0.533 76 V N 2.411 122.310 119.914 -0.025 0.000 2.479 76 V HA -0.053 4.162 4.120 0.158 0.000 0.281 76 V C 1.636 177.695 176.094 -0.058 0.000 1.031 76 V CA -0.142 62.141 62.300 -0.028 0.000 1.038 76 V CB 1.385 33.204 31.823 -0.007 0.000 0.981 76 V HN 0.026 nan 8.190 nan 0.000 0.478 77 V N 4.110 123.971 119.914 -0.088 0.000 2.407 77 V HA -0.039 4.176 4.120 0.158 0.000 0.245 77 V C 0.817 176.800 176.094 -0.185 0.000 1.041 77 V CA 1.563 63.785 62.300 -0.131 0.000 1.040 77 V CB -0.031 31.701 31.823 -0.151 0.000 0.671 77 V HN 1.099 nan 8.190 nan 0.000 0.455 78 C N -3.236 115.921 119.300 -0.237 0.000 3.259 78 C HA 0.510 5.064 4.460 0.158 0.000 0.344 78 C C 0.272 175.173 174.990 -0.149 0.000 1.401 78 C CA -0.654 58.196 59.018 -0.281 0.000 1.219 78 C CB 0.654 28.038 27.740 -0.592 0.000 1.521 78 C HN 0.697 nan 8.230 nan 0.000 0.455 79 H N -0.665 118.391 119.070 -0.023 0.000 2.861 79 H HA -0.126 4.520 4.556 0.150 0.000 0.289 79 H C 0.955 176.373 175.328 0.150 0.000 1.176 79 H CA 0.506 56.592 56.048 0.064 0.000 1.146 79 H CB -1.314 28.570 29.762 0.203 0.000 1.330 79 H HN 1.237 nan 8.280 nan 0.000 0.379 80 G N 0.747 109.665 108.800 0.197 0.000 2.441 80 G HA2 0.381 4.436 3.960 0.158 0.000 0.243 80 G HA3 0.381 4.436 3.960 0.158 0.000 0.243 80 G C 0.264 175.275 174.900 0.186 0.000 1.281 80 G CA -0.399 44.797 45.100 0.159 0.000 0.854 80 G HN 0.331 nan 8.290 nan 0.000 0.560 81 I N 3.348 124.001 120.570 0.139 0.000 2.315 81 I HA 0.178 4.443 4.170 0.158 0.000 0.291 81 I C -1.929 174.201 176.117 0.022 0.000 1.006 81 I CA -1.848 59.488 61.300 0.060 0.000 1.265 81 I CB 1.945 39.925 38.000 -0.034 0.000 1.387 81 I HN 0.249 nan 8.210 nan 0.000 0.475 82 P HA 0.005 nan 4.420 nan 0.000 0.264 82 P C -1.107 176.180 177.300 -0.021 0.000 1.183 82 P CA 0.290 63.390 63.100 0.001 0.000 0.763 82 P CB 0.421 32.122 31.700 0.002 0.000 0.807 83 D N 1.161 121.552 120.400 -0.015 0.000 2.970 83 D HA 0.112 4.847 4.640 0.158 0.000 0.230 83 D C 0.148 176.438 176.300 -0.017 0.000 1.276 83 D CA -0.443 53.547 54.000 -0.017 0.000 0.910 83 D CB 0.855 41.650 40.800 -0.009 0.000 1.590 83 D HN 0.082 nan 8.370 nan 0.000 0.551 84 D N 2.432 122.820 120.400 -0.020 0.000 2.265 84 D HA -0.081 4.654 4.640 0.158 0.000 0.208 84 D C 1.489 177.780 176.300 -0.016 0.000 0.977 84 D CA 1.048 55.036 54.000 -0.020 0.000 0.871 84 D CB 0.159 40.946 40.800 -0.021 0.000 0.925 84 D HN 0.482 nan 8.370 nan 0.000 0.485 85 A N -0.006 122.807 122.820 -0.012 0.000 2.132 85 A HA -0.004 4.411 4.320 0.158 0.000 0.213 85 A C 1.275 178.855 177.584 -0.007 0.000 1.154 85 A CA 0.103 52.134 52.037 -0.009 0.000 0.753 85 A CB 0.108 19.105 19.000 -0.006 0.000 0.826 85 A HN -0.090 nan 8.150 nan 0.000 0.469 86 K N 1.302 121.698 120.400 -0.007 0.000 2.273 86 K HA 0.508 4.923 4.320 0.158 0.000 0.287 86 K C -0.924 175.671 176.600 -0.008 0.000 1.089 86 K CA -0.025 56.259 56.287 -0.005 0.000 0.909 86 K CB -0.206 32.294 32.500 -0.001 0.000 1.123 86 K HN 0.332 nan 8.250 nan 0.000 0.473 87 L N 5.469 126.688 121.223 -0.008 0.000 2.322 87 L HA 0.446 4.880 4.340 0.158 0.000 0.279 87 L C 0.049 176.914 176.870 -0.008 0.000 1.036 87 L CA -1.133 53.702 54.840 -0.010 0.000 0.807 87 L CB 1.056 43.109 42.059 -0.009 0.000 1.226 87 L HN 0.392 nan 8.230 nan 0.000 0.433 88 L N 3.228 124.444 121.223 -0.011 0.000 2.417 88 L HA 0.402 4.837 4.340 0.158 0.000 0.268 88 L C 0.083 176.951 176.870 -0.005 0.000 1.158 88 L CA -0.247 54.587 54.840 -0.009 0.000 0.819 88 L CB 0.824 42.873 42.059 -0.016 0.000 1.112 88 L HN 0.676 nan 8.230 nan 0.000 0.458 89 K N -0.203 120.196 120.400 -0.001 0.000 2.509 89 K HA 0.444 4.859 4.320 0.158 0.000 0.266 89 K C -1.391 175.211 176.600 0.004 0.000 0.987 89 K CA -1.068 55.219 56.287 0.001 0.000 0.868 89 K CB 1.418 33.919 32.500 0.001 0.000 1.421 89 K HN 0.245 nan 8.250 nan 0.000 0.444 90 D N 0.149 120.552 120.400 0.005 0.000 2.571 90 D HA 0.187 4.922 4.640 0.158 0.000 0.231 90 D C 1.162 177.467 176.300 0.008 0.000 1.133 90 D CA 2.745 56.750 54.000 0.008 0.000 0.862 90 D CB 0.469 41.274 40.800 0.007 0.000 1.179 90 D HN 0.848 nan 8.370 nan 0.000 0.474 91 G N 2.132 110.939 108.800 0.011 0.000 2.268 91 G HA2 -0.272 3.783 3.960 0.158 0.000 0.240 91 G HA3 -0.272 3.783 3.960 0.158 0.000 0.240 91 G C 0.043 174.948 174.900 0.009 0.000 1.010 91 G CA -0.105 45.001 45.100 0.010 0.000 0.618 91 G HN 0.575 nan 8.290 nan 0.000 0.516 92 D N 1.380 121.785 120.400 0.009 0.000 2.443 92 D HA 0.421 5.156 4.640 0.158 0.000 0.239 92 D C 1.191 177.499 176.300 0.013 0.000 1.136 92 D CA 0.654 54.658 54.000 0.007 0.000 0.879 92 D CB 0.712 41.517 40.800 0.007 0.000 1.195 92 D HN 0.832 nan 8.370 nan 0.000 0.443 93 I N -1.309 119.263 120.570 0.004 0.000 2.377 93 I HA 0.568 4.833 4.170 0.158 0.000 0.293 93 I C -0.765 175.358 176.117 0.009 0.000 0.987 93 I CA -0.887 60.415 61.300 0.004 0.000 1.185 93 I CB 1.645 39.630 38.000 -0.026 0.000 1.341 93 I HN -0.118 nan 8.210 nan 0.000 0.455 94 V N 5.346 125.288 119.914 0.047 0.000 2.638 94 V HA 0.432 4.646 4.120 0.158 0.000 0.306 94 V C -0.421 175.738 176.094 0.107 0.000 1.052 94 V CA -0.592 61.749 62.300 0.068 0.000 0.885 94 V CB 1.671 33.542 31.823 0.079 0.000 0.999 94 V HN 0.886 nan 8.190 nan 0.000 0.424 95 N N 4.341 123.066 118.700 0.041 0.000 2.400 95 N HA 0.564 5.398 4.740 0.158 0.000 0.288 95 N C -1.410 174.152 175.510 0.088 0.000 1.024 95 N CA -0.409 52.646 53.050 0.008 0.000 0.894 95 N CB 1.801 40.235 38.487 -0.089 0.000 1.173 95 N HN 0.680 nan 8.380 nan 0.000 0.487 96 I N 2.084 122.754 120.570 0.167 0.000 2.410 96 I HA 0.148 4.413 4.170 0.158 0.000 0.286 96 I C -0.719 175.461 176.117 0.105 0.000 1.009 96 I CA -0.815 60.575 61.300 0.150 0.000 1.111 96 I CB 1.682 39.801 38.000 0.199 0.000 1.262 96 I HN 0.434 nan 8.210 nan 0.000 0.443 97 D N 6.578 127.022 120.400 0.072 0.000 2.349 97 D HA 0.437 5.172 4.640 0.158 0.000 0.232 97 D C -1.000 175.341 176.300 0.068 0.000 1.071 97 D CA -0.176 53.864 54.000 0.067 0.000 0.832 97 D CB 1.662 42.508 40.800 0.077 0.000 1.086 97 D HN 0.084 nan 8.370 nan 0.000 0.504 98 V N 3.576 123.533 119.914 0.072 0.000 2.459 98 V HA 0.569 4.783 4.120 0.158 0.000 0.295 98 V C 0.046 176.169 176.094 0.049 0.000 1.029 98 V CA -0.564 61.772 62.300 0.060 0.000 0.874 98 V CB 1.980 33.846 31.823 0.072 0.000 0.985 98 V HN 0.660 nan 8.190 nan 0.000 0.438 99 T N 4.045 118.599 114.554 0.000 0.000 2.949 99 T HA 0.540 4.985 4.350 0.158 0.000 0.300 99 T C -0.506 174.118 174.700 -0.126 0.000 0.988 99 T CA -0.459 61.595 62.100 -0.076 0.000 0.993 99 T CB 1.443 70.177 68.868 -0.225 0.000 0.984 99 T HN 0.695 nan 8.240 nan 0.000 0.442 100 V N 1.532 121.390 119.914 -0.094 0.000 2.667 100 V HA 0.780 4.995 4.120 0.158 0.000 0.308 100 V C -0.580 175.402 176.094 -0.187 0.000 1.048 100 V CA -1.108 61.126 62.300 -0.109 0.000 0.928 100 V CB 1.581 33.380 31.823 -0.041 0.000 1.004 100 V HN 0.833 nan 8.190 nan 0.000 0.444 101 I N 3.013 123.442 120.570 -0.235 0.000 2.406 101 I HA 0.690 4.955 4.170 0.158 0.000 0.290 101 I C -0.430 175.595 176.117 -0.153 0.000 0.999 101 I CA -0.533 60.568 61.300 -0.331 0.000 1.124 101 I CB 1.873 39.600 38.000 -0.455 0.000 1.289 101 I HN 0.708 nan 8.210 nan 0.000 0.441 102 K N 4.834 125.185 120.400 -0.082 0.000 2.535 102 K HA 0.301 4.715 4.320 0.158 0.000 0.250 102 K C -0.434 176.194 176.600 0.046 0.000 0.948 102 K CA -0.315 55.963 56.287 -0.015 0.000 0.796 102 K CB 1.022 33.522 32.500 0.001 0.000 1.216 102 K HN 0.478 nan 8.250 nan 0.000 0.432 103 D N 3.496 123.922 120.400 0.043 0.000 2.837 103 D HA -0.177 4.558 4.640 0.158 0.000 0.230 103 D C 0.660 177.053 176.300 0.155 0.000 1.152 103 D CA 2.528 56.583 54.000 0.091 0.000 0.736 103 D CB -1.081 39.782 40.800 0.105 0.000 1.084 103 D HN 1.048 nan 8.370 nan 0.000 0.429 104 G N -1.992 106.825 108.800 0.028 0.000 2.179 104 G HA2 -0.306 3.749 3.960 0.158 0.000 0.260 104 G HA3 -0.306 3.749 3.960 0.158 0.000 0.260 104 G C 0.273 175.011 174.900 -0.269 0.000 0.977 104 G CA 0.365 45.402 45.100 -0.105 0.000 0.641 104 G HN 0.453 nan 8.290 nan 0.000 0.533 105 F N 0.252 120.164 119.950 -0.064 0.000 2.522 105 F HA 0.736 5.356 4.527 0.156 0.000 0.324 105 F C 0.679 176.421 175.800 -0.097 0.000 1.077 105 F CA -1.030 56.965 58.000 -0.008 0.000 0.944 105 F CB 1.427 40.442 39.000 0.025 0.000 1.175 105 F HN 0.049 nan 8.300 nan 0.000 0.468 106 H N -0.160 118.978 119.070 0.115 0.000 2.482 106 H HA 0.635 5.340 4.556 0.247 0.000 0.344 106 H C 0.143 175.497 175.328 0.043 0.000 1.151 106 H CA -0.780 55.268 56.048 -0.001 0.000 1.300 106 H CB 1.324 31.031 29.762 -0.092 0.000 1.494 106 H HN 0.731 nan 8.280 nan 0.000 0.542 107 G N 1.121 109.989 108.800 0.112 0.000 2.737 107 G HA2 0.368 4.422 3.960 0.158 0.000 0.290 107 G HA3 0.368 4.422 3.960 0.158 0.000 0.290 107 G C -1.407 173.541 174.900 0.079 0.000 1.482 107 G CA -0.469 44.685 45.100 0.090 0.000 1.017 107 G HN 0.567 nan 8.290 nan 0.000 0.529 108 D N 0.782 121.249 120.400 0.111 0.000 2.492 108 D HA 0.714 5.449 4.640 0.158 0.000 0.248 108 D C -0.461 175.913 176.300 0.123 0.000 1.101 108 D CA -0.143 53.935 54.000 0.131 0.000 0.840 108 D CB 2.243 43.175 40.800 0.220 0.000 1.209 108 D HN 0.361 nan 8.370 nan 0.000 0.524 109 T N 0.916 115.532 114.554 0.102 0.000 2.840 109 T HA 0.694 5.139 4.350 0.158 0.000 0.317 109 T C -1.695 173.025 174.700 0.034 0.000 1.401 109 T CA -0.397 61.743 62.100 0.066 0.000 1.028 109 T CB 0.915 69.835 68.868 0.087 0.000 1.317 109 T HN 0.432 nan 8.240 nan 0.000 0.495 110 S N 1.963 117.643 115.700 -0.034 0.000 2.565 110 S HA 0.856 5.421 4.470 0.158 0.000 0.269 110 S C -1.528 172.959 174.600 -0.190 0.000 1.153 110 S CA -0.917 57.248 58.200 -0.060 0.000 0.835 110 S CB 1.985 65.162 63.200 -0.038 0.000 1.122 110 S HN 1.145 nan 8.310 nan 0.000 0.462 111 K N 0.348 120.567 120.400 -0.301 0.000 2.555 111 K HA 0.631 5.046 4.320 0.158 0.000 0.279 111 K C -1.234 174.878 176.600 -0.815 0.000 0.986 111 K CA -1.118 54.777 56.287 -0.654 0.000 0.880 111 K CB 1.302 33.513 32.500 -0.482 0.000 1.474 111 K HN 0.496 nan 8.250 nan 0.000 0.433 112 M N 1.533 120.463 119.600 -1.118 0.000 2.342 112 M HA 0.458 5.033 4.480 0.158 0.000 0.332 112 M C -1.067 174.861 176.300 -0.621 0.000 1.166 112 M CA -0.346 54.558 55.300 -0.659 0.000 1.086 112 M CB 0.146 32.426 32.600 -0.533 0.000 1.541 112 M HN 0.603 nan 8.290 nan 0.000 0.462 113 F N 1.849 121.727 119.950 -0.119 0.000 2.556 113 F HA 0.579 5.199 4.527 0.156 0.000 0.314 113 F C -0.200 175.572 175.800 -0.046 0.000 1.106 113 F CA -0.609 57.354 58.000 -0.061 0.000 0.911 113 F CB 1.376 40.343 39.000 -0.054 0.000 1.190 113 F HN 0.349 nan 8.300 nan 0.000 0.448 114 I N 3.577 124.231 120.570 0.140 0.000 2.354 114 I HA 0.388 4.652 4.170 0.158 0.000 0.292 114 I C -0.673 175.489 176.117 0.076 0.000 0.989 114 I CA -1.059 60.288 61.300 0.079 0.000 1.188 114 I CB 1.620 39.647 38.000 0.045 0.000 1.342 114 I HN 0.223 nan 8.210 nan 0.000 0.457 115 V N 6.403 126.348 119.914 0.052 0.000 2.530 115 V HA 0.457 4.671 4.120 0.158 0.000 0.282 115 V C 1.112 177.220 176.094 0.024 0.000 1.048 115 V CA 0.353 62.673 62.300 0.033 0.000 0.997 115 V CB 0.319 32.153 31.823 0.018 0.000 0.987 115 V HN 1.118 nan 8.190 nan 0.000 0.477 116 G N 4.536 113.348 108.800 0.021 0.000 2.634 116 G HA2 -0.348 3.707 3.960 0.158 0.000 0.309 116 G HA3 -0.348 3.707 3.960 0.158 0.000 0.309 116 G C 0.301 175.212 174.900 0.018 0.000 1.265 116 G CA 0.677 45.787 45.100 0.016 0.000 0.998 116 G HN 0.941 nan 8.290 nan 0.000 0.551 117 K N 2.248 122.657 120.400 0.014 0.000 2.378 117 K HA 0.394 4.809 4.320 0.158 0.000 0.288 117 K C -2.163 174.446 176.600 0.016 0.000 1.057 117 K CA -1.034 55.261 56.287 0.014 0.000 0.971 117 K CB 0.463 32.970 32.500 0.012 0.000 0.975 117 K HN 0.189 nan 8.250 nan 0.000 0.475 118 P HA 0.028 nan 4.420 nan 0.000 0.272 118 P C -0.882 176.428 177.300 0.017 0.000 1.223 118 P CA -0.361 62.750 63.100 0.019 0.000 0.784 118 P CB 0.939 32.651 31.700 0.021 0.000 0.923 119 T N -0.604 113.959 114.554 0.016 0.000 2.907 119 T HA 0.287 4.732 4.350 0.158 0.000 0.284 119 T C 1.422 176.135 174.700 0.021 0.000 1.004 119 T CA -0.695 61.414 62.100 0.016 0.000 1.063 119 T CB 0.329 69.205 68.868 0.013 0.000 0.992 119 T HN 0.059 nan 8.240 nan 0.000 0.483 120 I N 1.476 122.060 120.570 0.024 0.000 2.163 120 I HA -0.128 4.137 4.170 0.158 0.000 0.243 120 I C 2.339 178.482 176.117 0.044 0.000 1.085 120 I CA 1.642 62.961 61.300 0.031 0.000 1.347 120 I CB -1.289 36.728 38.000 0.029 0.000 1.044 120 I HN 0.680 nan 8.210 nan 0.000 0.408 121 M N 1.361 120.990 119.600 0.048 0.000 2.229 121 M HA -0.001 4.574 4.480 0.158 0.000 0.264 121 M C 2.049 178.372 176.300 0.039 0.000 1.063 121 M CA 1.606 56.949 55.300 0.072 0.000 1.114 121 M CB -1.108 31.536 32.600 0.073 0.000 1.387 121 M HN 0.156 nan 8.290 nan 0.000 0.420 122 G N -0.457 108.351 108.800 0.015 0.000 2.421 122 G HA2 -0.201 3.854 3.960 0.158 0.000 0.216 122 G HA3 -0.201 3.854 3.960 0.158 0.000 0.216 122 G C 1.469 176.368 174.900 -0.001 0.000 1.171 122 G CA 0.853 45.948 45.100 -0.009 0.000 0.775 122 G HN 0.577 nan 8.290 nan 0.000 0.543 123 E N -0.185 120.027 120.200 0.020 0.000 2.077 123 E HA -0.117 4.328 4.350 0.158 0.000 0.193 123 E C 2.517 179.143 176.600 0.043 0.000 0.989 123 E CA 0.666 57.083 56.400 0.029 0.000 0.800 123 E CB -0.111 29.608 29.700 0.031 0.000 0.746 123 E HN 0.382 nan 8.360 nan 0.000 0.452 124 R N 0.831 121.372 120.500 0.069 0.000 2.073 124 R HA -0.178 4.257 4.340 0.158 0.000 0.234 124 R C 2.460 178.844 176.300 0.140 0.000 1.134 124 R CA 1.096 57.274 56.100 0.129 0.000 0.952 124 R CB -0.287 30.128 30.300 0.192 0.000 0.850 124 R HN 0.125 nan 8.270 nan 0.000 0.433 125 L N 0.752 121.974 121.223 -0.003 0.000 2.012 125 L HA -0.212 4.222 4.340 0.158 0.000 0.210 125 L C 2.178 178.972 176.870 -0.128 0.000 1.073 125 L CA 1.796 56.444 54.840 -0.320 0.000 0.748 125 L CB -0.717 41.066 42.059 -0.459 0.000 0.891 125 L HN 0.334 nan 8.230 nan 0.000 0.431 126 C N -0.612 118.672 119.300 -0.026 0.000 2.429 126 C HA -0.119 4.436 4.460 0.158 0.000 0.277 126 C C 2.875 177.912 174.990 0.079 0.000 1.262 126 C CA 1.008 60.083 59.018 0.094 0.000 1.733 126 C CB -1.090 26.710 27.740 0.101 0.000 2.010 126 C HN 0.598 nan 8.230 nan 0.000 0.483 127 R N 0.886 121.405 120.500 0.031 0.000 2.073 127 R HA -0.109 4.326 4.340 0.158 0.000 0.234 127 R C 1.998 178.301 176.300 0.005 0.000 1.134 127 R CA 1.672 57.763 56.100 -0.015 0.000 0.952 127 R CB -0.232 30.085 30.300 0.029 0.000 0.850 127 R HN 0.329 nan 8.270 nan 0.000 0.433 128 I N 0.882 121.522 120.570 0.116 0.000 2.286 128 I HA -0.193 4.072 4.170 0.158 0.000 0.248 128 I C 2.065 178.302 176.117 0.200 0.000 1.115 128 I CA 1.459 62.896 61.300 0.228 0.000 1.392 128 I CB -1.350 36.847 38.000 0.329 0.000 1.065 128 I HN 0.268 nan 8.210 nan 0.000 0.418 129 T N 0.280 114.881 114.554 0.079 0.000 2.708 129 T HA -0.248 4.197 4.350 0.158 0.000 0.266 129 T C 1.868 176.506 174.700 -0.103 0.000 1.037 129 T CA 1.513 63.649 62.100 0.061 0.000 1.146 129 T CB -0.224 68.716 68.868 0.119 0.000 0.865 129 T HN 0.384 nan 8.240 nan 0.000 0.435 130 Q N 0.341 119.866 119.800 -0.458 0.000 2.124 130 Q HA -0.155 4.280 4.340 0.158 0.000 0.202 130 Q C 2.130 177.706 176.000 -0.706 0.000 0.977 130 Q CA 1.133 56.338 55.803 -0.996 0.000 0.850 130 Q CB 0.051 27.885 28.738 -1.508 0.000 0.901 130 Q HN 0.361 nan 8.270 nan 0.000 0.429 131 E N 0.221 120.191 120.200 -0.384 0.000 2.150 131 E HA -0.135 4.310 4.350 0.158 0.000 0.193 131 E C 2.103 178.570 176.600 -0.223 0.000 0.985 131 E CA 1.310 57.559 56.400 -0.252 0.000 0.814 131 E CB -0.156 29.516 29.700 -0.047 0.000 0.752 131 E HN 0.471 nan 8.360 nan 0.000 0.466 132 S N 0.828 116.523 115.700 -0.009 0.000 2.402 132 S HA -0.126 4.439 4.470 0.158 0.000 0.229 132 S C 2.052 176.665 174.600 0.022 0.000 1.021 132 S CA 0.858 59.096 58.200 0.062 0.000 0.974 132 S CB -0.323 63.059 63.200 0.303 0.000 0.800 132 S HN 0.188 nan 8.310 nan 0.000 0.484 133 L N 0.542 121.765 121.223 0.000 0.000 2.027 133 L HA 0.083 4.518 4.340 0.158 0.000 0.206 133 L C 2.279 179.270 176.870 0.202 0.000 1.074 133 L CA 1.713 56.608 54.840 0.091 0.000 0.745 133 L CB -1.224 40.876 42.059 0.067 0.000 0.898 133 L HN 0.203 nan 8.230 nan 0.000 0.433 134 Y N -0.133 120.129 120.300 -0.063 0.000 2.165 134 Y HA -0.247 4.396 4.550 0.155 0.000 0.286 134 Y C 2.634 178.482 175.900 -0.085 0.000 1.155 134 Y CA 1.455 59.513 58.100 -0.070 0.000 1.164 134 Y CB -1.061 37.334 38.460 -0.108 0.000 0.978 134 Y HN 0.286 nan 8.280 nan 0.000 0.513 135 L N -0.236 120.997 121.223 0.018 0.000 2.042 135 L HA -0.200 4.235 4.340 0.158 0.000 0.210 135 L C 2.437 179.313 176.870 0.010 0.000 1.076 135 L CA 1.791 56.587 54.840 -0.074 0.000 0.749 135 L CB -0.539 41.362 42.059 -0.263 0.000 0.893 135 L HN 0.136 nan 8.230 nan 0.000 0.432 136 A N -0.035 122.819 122.820 0.057 0.000 1.902 136 A HA -0.172 4.242 4.320 0.158 0.000 0.217 136 A C 2.181 179.831 177.584 0.110 0.000 1.181 136 A CA 1.839 53.938 52.037 0.103 0.000 0.623 136 A CB -0.889 18.203 19.000 0.154 0.000 0.818 136 A HN 0.520 nan 8.150 nan 0.000 0.443 137 L N -1.080 120.206 121.223 0.105 0.000 2.046 137 L HA -0.170 4.265 4.340 0.158 0.000 0.208 137 L C 2.692 179.592 176.870 0.051 0.000 1.077 137 L CA 1.348 56.230 54.840 0.069 0.000 0.747 137 L CB -0.447 41.633 42.059 0.035 0.000 0.896 137 L HN 0.334 nan 8.230 nan 0.000 0.432 138 R N -0.624 119.897 120.500 0.035 0.000 2.285 138 R HA -0.040 4.394 4.340 0.158 0.000 0.213 138 R C 2.049 178.450 176.300 0.169 0.000 1.068 138 R CA 0.814 56.943 56.100 0.048 0.000 1.004 138 R CB -0.091 30.197 30.300 -0.020 0.000 0.873 138 R HN 0.436 nan 8.270 nan 0.000 0.467 139 M N 0.068 119.745 119.600 0.127 0.000 2.486 139 M HA 0.029 4.604 4.480 0.158 0.000 0.264 139 M C 0.320 176.651 176.300 0.052 0.000 1.125 139 M CA 0.365 55.733 55.300 0.113 0.000 1.144 139 M CB 0.625 33.270 32.600 0.075 0.000 1.353 139 M HN -0.189 nan 8.290 nan 0.000 0.466 140 V N 4.081 124.040 119.914 0.075 0.000 2.475 140 V HA -0.034 4.181 4.120 0.158 0.000 0.292 140 V C 0.025 176.085 176.094 -0.057 0.000 1.003 140 V CA 0.600 62.931 62.300 0.051 0.000 1.120 140 V CB -1.146 30.730 31.823 0.088 0.000 0.937 140 V HN 0.399 nan 8.190 nan 0.000 0.476 141 K N 4.544 124.888 120.400 -0.093 0.000 2.610 141 K HA 0.516 4.931 4.320 0.158 0.000 0.278 141 K C -3.424 173.127 176.600 -0.081 0.000 0.964 141 K CA -1.973 54.218 56.287 -0.159 0.000 0.859 141 K CB 1.671 33.917 32.500 -0.423 0.000 1.434 141 K HN 0.186 nan 8.250 nan 0.000 0.410 142 P HA 0.022 nan 4.420 nan 0.000 0.264 142 P C 0.628 177.906 177.300 -0.037 0.000 1.183 142 P CA 1.848 64.933 63.100 -0.026 0.000 0.763 142 P CB 0.669 32.356 31.700 -0.020 0.000 0.807 143 G N 2.318 111.105 108.800 -0.021 0.000 2.308 143 G HA2 -0.194 3.861 3.960 0.158 0.000 0.221 143 G HA3 -0.194 3.861 3.960 0.158 0.000 0.221 143 G C 0.160 175.045 174.900 -0.025 0.000 1.032 143 G CA -0.457 44.628 45.100 -0.024 0.000 0.623 143 G HN 0.450 nan 8.290 nan 0.000 0.506 144 I N 1.818 122.370 120.570 -0.029 0.000 2.696 144 I HA 0.273 4.538 4.170 0.158 0.000 0.284 144 I C 0.470 176.575 176.117 -0.020 0.000 1.129 144 I CA -0.830 60.456 61.300 -0.023 0.000 1.410 144 I CB 0.843 38.830 38.000 -0.022 0.000 1.399 144 I HN 0.231 nan 8.210 nan 0.000 0.579 145 N N 4.575 123.260 118.700 -0.025 0.000 2.473 145 N HA 0.235 5.069 4.740 0.158 0.000 0.291 145 N C 0.929 176.405 175.510 -0.057 0.000 1.083 145 N CA -0.440 52.585 53.050 -0.041 0.000 0.951 145 N CB 1.663 40.127 38.487 -0.039 0.000 1.164 145 N HN 0.484 nan 8.380 nan 0.000 0.480 146 L N 2.433 123.599 121.223 -0.095 0.000 2.127 146 L HA -0.145 4.290 4.340 0.158 0.000 0.211 146 L C 2.500 179.301 176.870 -0.114 0.000 1.089 146 L CA 1.070 55.829 54.840 -0.136 0.000 0.757 146 L CB -0.192 41.738 42.059 -0.215 0.000 0.899 146 L HN 0.605 nan 8.230 nan 0.000 0.434 147 R N 0.462 120.902 120.500 -0.100 0.000 2.096 147 R HA -0.184 4.251 4.340 0.158 0.000 0.235 147 R C 2.041 178.307 176.300 -0.055 0.000 1.127 147 R CA 1.504 57.547 56.100 -0.095 0.000 0.968 147 R CB -0.012 30.241 30.300 -0.079 0.000 0.861 147 R HN 0.441 nan 8.270 nan 0.000 0.440 148 E N 0.134 120.313 120.200 -0.034 0.000 2.106 148 E HA -0.169 4.276 4.350 0.158 0.000 0.192 148 E C 2.022 178.628 176.600 0.011 0.000 0.984 148 E CA 1.282 57.678 56.400 -0.006 0.000 0.806 148 E CB -0.052 29.647 29.700 -0.003 0.000 0.750 148 E HN 0.413 nan 8.360 nan 0.000 0.458 149 I N 0.922 121.494 120.570 0.004 0.000 2.202 149 I HA -0.175 4.089 4.170 0.158 0.000 0.242 149 I C 2.582 178.728 176.117 0.049 0.000 1.091 149 I CA 1.233 62.553 61.300 0.034 0.000 1.368 149 I CB -0.543 37.477 38.000 0.034 0.000 1.058 149 I HN 0.162 nan 8.210 nan 0.000 0.410 150 G N 0.413 109.214 108.800 0.001 0.000 2.422 150 G HA2 -0.229 3.825 3.960 0.158 0.000 0.218 150 G HA3 -0.229 3.825 3.960 0.158 0.000 0.218 150 G C 1.843 176.782 174.900 0.065 0.000 1.146 150 G CA 0.823 45.929 45.100 0.010 0.000 0.769 150 G HN 0.493 nan 8.290 nan 0.000 0.547 151 A N 1.071 123.915 122.820 0.040 0.000 1.930 151 A HA 0.324 4.739 4.320 0.158 0.000 0.217 151 A C 2.790 180.433 177.584 0.099 0.000 1.175 151 A CA 2.099 54.178 52.037 0.069 0.000 0.627 151 A CB -0.671 18.354 19.000 0.042 0.000 0.815 151 A HN 0.721 nan 8.150 nan 0.000 0.443 152 A N 0.007 122.882 122.820 0.092 0.000 1.898 152 A HA -0.043 4.372 4.320 0.158 0.000 0.216 152 A C 2.108 179.790 177.584 0.163 0.000 1.181 152 A CA 1.428 53.531 52.037 0.110 0.000 0.620 152 A CB -0.570 18.478 19.000 0.081 0.000 0.819 152 A HN 0.489 nan 8.150 nan 0.000 0.442 153 I N -0.574 120.099 120.570 0.171 0.000 2.179 153 I HA -0.319 3.946 4.170 0.158 0.000 0.242 153 I C 2.842 179.113 176.117 0.256 0.000 1.088 153 I CA 1.929 63.365 61.300 0.227 0.000 1.357 153 I CB -0.401 37.739 38.000 0.235 0.000 1.051 153 I HN 0.558 nan 8.210 nan 0.000 0.409 154 Q N 1.200 121.131 119.800 0.218 0.000 2.050 154 Q HA -0.231 4.204 4.340 0.158 0.000 0.202 154 Q C 2.238 178.331 176.000 0.155 0.000 0.980 154 Q CA 1.447 57.367 55.803 0.195 0.000 0.840 154 Q CB 0.091 28.952 28.738 0.205 0.000 0.898 154 Q HN 0.257 nan 8.270 nan 0.000 0.424 155 K N 0.166 120.657 120.400 0.153 0.000 2.032 155 K HA -0.179 4.236 4.320 0.158 0.000 0.209 155 K C 1.917 178.600 176.600 0.138 0.000 1.048 155 K CA 1.357 57.719 56.287 0.125 0.000 0.927 155 K CB -0.659 31.915 32.500 0.123 0.000 0.712 155 K HN 0.288 nan 8.250 nan 0.000 0.441 156 F N 1.671 121.655 119.950 0.056 0.000 2.075 156 F HA -0.196 4.425 4.527 0.157 0.000 0.297 156 F C 2.142 177.974 175.800 0.053 0.000 1.113 156 F CA 1.058 59.087 58.000 0.048 0.000 1.218 156 F CB -0.484 38.549 39.000 0.056 0.000 0.984 156 F HN -0.270 nan 8.300 nan 0.000 0.472 157 V N 0.739 120.655 119.914 0.003 0.000 2.287 157 V HA -0.320 3.894 4.120 0.158 0.000 0.248 157 V C 2.301 178.332 176.094 -0.105 0.000 1.053 157 V CA 2.448 64.713 62.300 -0.058 0.000 1.027 157 V CB -0.761 31.145 31.823 0.137 0.000 0.646 157 V HN 0.376 nan 8.190 nan 0.000 0.447 158 E N 0.020 120.195 120.200 -0.041 0.000 2.150 158 E HA -0.134 4.310 4.350 0.158 0.000 0.193 158 E C 2.267 178.790 176.600 -0.128 0.000 0.985 158 E CA 1.109 57.476 56.400 -0.055 0.000 0.814 158 E CB -0.296 29.403 29.700 -0.002 0.000 0.752 158 E HN 0.607 nan 8.360 nan 0.000 0.466 159 A N 1.350 124.079 122.820 -0.151 0.000 2.015 159 A HA -0.142 4.273 4.320 0.158 0.000 0.219 159 A C 1.676 179.097 177.584 -0.272 0.000 1.163 159 A CA 1.024 52.961 52.037 -0.166 0.000 0.646 159 A CB -0.011 18.922 19.000 -0.111 0.000 0.806 159 A HN 0.020 nan 8.150 nan 0.000 0.448 160 E N -0.983 118.964 120.200 -0.422 0.000 2.437 160 E HA 0.236 4.681 4.350 0.158 0.000 0.189 160 E C 1.008 177.214 176.600 -0.657 0.000 1.054 160 E CA 0.523 56.619 56.400 -0.506 0.000 0.874 160 E CB -0.234 29.091 29.700 -0.625 0.000 1.011 160 E HN 0.738 nan 8.360 nan 0.000 0.474 161 G N 0.913 109.415 108.800 -0.496 0.000 2.136 161 G HA2 -0.269 3.786 3.960 0.158 0.000 0.242 161 G HA3 -0.269 3.786 3.960 0.158 0.000 0.242 161 G C -0.049 174.530 174.900 -0.536 0.000 0.989 161 G CA 0.154 44.943 45.100 -0.518 0.000 0.682 161 G HN 0.160 nan 8.290 nan 0.000 0.522 162 F N 0.516 120.416 119.950 -0.082 0.000 2.661 162 F HA 0.854 5.477 4.527 0.159 0.000 0.347 162 F C 0.746 176.523 175.800 -0.039 0.000 1.086 162 F CA -1.050 56.917 58.000 -0.055 0.000 1.016 162 F CB 1.518 40.484 39.000 -0.055 0.000 1.368 162 F HN 0.360 nan 8.300 nan 0.000 0.505 163 S N -0.346 115.481 115.700 0.211 0.000 2.600 163 S HA 0.854 5.419 4.470 0.158 0.000 0.300 163 S C -1.402 173.249 174.600 0.084 0.000 1.087 163 S CA -0.750 57.511 58.200 0.102 0.000 0.965 163 S CB 1.652 64.889 63.200 0.062 0.000 1.089 163 S HN 0.347 nan 8.310 nan 0.000 0.496 164 V N 2.141 122.096 119.914 0.068 0.000 2.435 164 V HA 0.382 4.596 4.120 0.158 0.000 0.290 164 V C -0.082 176.038 176.094 0.043 0.000 1.030 164 V CA -0.826 61.523 62.300 0.082 0.000 0.881 164 V CB 1.564 33.474 31.823 0.146 0.000 0.983 164 V HN 0.835 nan 8.190 nan 0.000 0.445 165 V N 6.830 126.785 119.914 0.068 0.000 2.572 165 V HA 0.187 4.402 4.120 0.158 0.000 0.291 165 V C 1.391 177.543 176.094 0.097 0.000 1.039 165 V CA -0.125 62.216 62.300 0.069 0.000 1.055 165 V CB 0.852 32.732 31.823 0.095 0.000 0.969 165 V HN 0.827 nan 8.190 nan 0.000 0.482 166 R N 3.124 123.616 120.500 -0.013 0.000 2.128 166 R HA 0.035 4.470 4.340 0.158 0.000 0.211 166 R C 1.740 178.098 176.300 0.096 0.000 1.067 166 R CA 0.510 56.557 56.100 -0.089 0.000 1.010 166 R CB 0.021 30.092 30.300 -0.383 0.000 0.922 166 R HN 0.707 nan 8.270 nan 0.000 0.457 167 E N -0.215 120.031 120.200 0.077 0.000 2.268 167 E HA -0.070 4.375 4.350 0.158 0.000 0.195 167 E C -0.288 176.186 176.600 -0.210 0.000 0.995 167 E CA 0.969 57.350 56.400 -0.032 0.000 0.836 167 E CB -0.023 29.660 29.700 -0.029 0.000 0.763 167 E HN 0.216 nan 8.360 nan 0.000 0.491 168 Y N -1.009 119.347 120.300 0.093 0.000 2.485 168 Y HA 0.465 5.104 4.550 0.148 0.000 0.345 168 Y C 0.156 176.174 175.900 0.196 0.000 0.998 168 Y CA -1.475 56.693 58.100 0.113 0.000 1.059 168 Y CB 1.466 39.962 38.460 0.060 0.000 1.234 168 Y HN 0.014 nan 8.280 nan 0.000 0.461 169 C N -0.917 118.565 119.300 0.303 0.000 3.340 169 C HA 0.976 5.531 4.460 0.158 0.000 0.333 169 C C 0.567 175.719 174.990 0.271 0.000 1.464 169 C CA -0.848 58.281 59.018 0.185 0.000 1.337 169 C CB 1.126 28.846 27.740 -0.034 0.000 1.740 169 C HN 1.089 nan 8.230 nan 0.000 0.450 170 G N -0.206 108.637 108.800 0.071 0.000 2.621 170 G HA2 0.618 4.673 3.960 0.158 0.000 0.271 170 G HA3 0.618 4.673 3.960 0.158 0.000 0.271 170 G C -0.787 174.189 174.900 0.127 0.000 1.236 170 G CA 0.242 45.421 45.100 0.131 0.000 0.958 170 G HN 1.555 nan 8.290 nan 0.000 0.512 171 H N -3.634 115.531 119.070 0.158 0.000 3.037 171 H HA 0.573 5.289 4.556 0.267 0.000 0.336 171 H C 0.178 175.612 175.328 0.176 0.000 1.323 171 H CA -0.651 55.473 56.048 0.127 0.000 1.159 171 H CB 0.456 30.316 29.762 0.164 0.000 1.882 171 H HN 0.828 nan 8.280 nan 0.000 0.535 172 G N 0.395 109.349 108.800 0.256 0.000 2.664 172 G HA2 0.407 4.462 3.960 0.158 0.000 0.242 172 G HA3 0.407 4.462 3.960 0.158 0.000 0.242 172 G C -0.577 174.499 174.900 0.292 0.000 1.225 172 G CA -0.044 45.212 45.100 0.260 0.000 0.849 172 G HN 0.888 nan 8.290 nan 0.000 0.581 173 I N -0.311 120.395 120.570 0.227 0.000 2.908 173 I HA 0.649 4.914 4.170 0.158 0.000 0.300 173 I C 0.331 176.561 176.117 0.189 0.000 1.385 173 I CA 0.097 61.513 61.300 0.194 0.000 1.004 173 I CB 1.868 39.986 38.000 0.196 0.000 1.309 173 I HN 0.978 nan 8.210 nan 0.000 0.449 174 G N 4.751 113.661 108.800 0.185 0.000 2.667 174 G HA2 0.114 4.169 3.960 0.158 0.000 0.081 174 G HA3 0.114 4.169 3.960 0.158 0.000 0.081 174 G C 0.104 175.096 174.900 0.154 0.000 1.105 174 G CA -0.393 44.890 45.100 0.304 0.000 1.326 174 G HN 0.516 nan 8.290 nan 0.000 0.603 175 R N 0.661 121.062 120.500 -0.164 0.000 2.235 175 R HA 0.178 4.613 4.340 0.158 0.000 0.213 175 R C 1.212 177.528 176.300 0.026 0.000 1.059 175 R CA 0.781 56.675 56.100 -0.344 0.000 0.997 175 R CB -0.001 30.036 30.300 -0.439 0.000 0.884 175 R HN 0.392 nan 8.270 nan 0.000 0.462 176 G N -0.707 108.092 108.800 -0.002 0.000 2.400 176 G HA2 0.205 4.260 3.960 0.158 0.000 0.333 176 G HA3 0.205 4.260 3.960 0.158 0.000 0.333 176 G C -0.157 174.526 174.900 -0.361 0.000 1.143 176 G CA -0.659 44.412 45.100 -0.049 0.000 0.914 176 G HN -0.075 nan 8.290 nan 0.000 0.480 177 F N 1.058 120.570 119.950 -0.729 0.000 2.051 177 F HA 0.028 4.646 4.527 0.152 0.000 0.296 177 F C 0.833 176.212 175.800 -0.701 0.000 1.122 177 F CA 0.870 58.305 58.000 -0.942 0.000 1.201 177 F CB -0.325 38.317 39.000 -0.596 0.000 0.978 177 F HN 0.415 nan 8.300 nan 0.000 0.472 178 H N -0.035 118.975 119.070 -0.099 0.000 2.646 178 H HA 0.474 4.951 4.556 -0.131 0.000 0.328 178 H C -0.651 174.686 175.328 0.014 0.000 0.998 178 H CA -0.710 55.241 56.048 -0.162 0.000 1.225 178 H CB 0.913 30.441 29.762 -0.389 0.000 1.457 178 H HN 0.157 nan 8.280 nan 0.000 0.505 179 E N 1.478 121.790 120.200 0.187 0.000 2.378 179 E HA 0.270 4.715 4.350 0.158 0.000 0.265 179 E C -0.360 176.324 176.600 0.140 0.000 0.932 179 E CA -1.281 55.205 56.400 0.143 0.000 0.795 179 E CB 1.815 31.592 29.700 0.128 0.000 1.296 179 E HN 0.425 nan 8.360 nan 0.000 0.438 180 E N 2.231 122.488 120.200 0.095 0.000 2.418 180 E HA 0.120 4.565 4.350 0.158 0.000 0.261 180 E C -1.960 174.681 176.600 0.067 0.000 1.070 180 E CA -1.085 55.353 56.400 0.063 0.000 0.931 180 E CB 0.235 29.959 29.700 0.039 0.000 0.954 180 E HN 0.307 nan 8.360 nan 0.000 0.439 181 P HA 0.227 nan 4.420 nan 0.000 0.307 181 P C -0.862 176.416 177.300 -0.037 0.000 1.307 181 P CA -0.686 62.393 63.100 -0.034 0.000 0.814 181 P CB 1.066 32.708 31.700 -0.097 0.000 1.311 182 Q N -0.527 119.236 119.800 -0.062 0.000 2.288 182 Q HA 0.378 4.813 4.340 0.158 0.000 0.254 182 Q C -0.659 175.249 176.000 -0.154 0.000 0.932 182 Q CA -0.522 55.246 55.803 -0.060 0.000 0.902 182 Q CB 1.097 29.796 28.738 -0.065 0.000 1.203 182 Q HN 0.135 nan 8.270 nan 0.000 0.415 183 V N 4.956 124.772 119.914 -0.164 0.000 2.250 183 V HA 0.223 4.438 4.120 0.158 0.000 0.268 183 V C -0.017 175.846 176.094 -0.384 0.000 1.043 183 V CA -0.393 61.744 62.300 -0.272 0.000 0.814 183 V CB 0.101 31.784 31.823 -0.234 0.000 1.072 183 V HN 0.651 nan 8.190 nan 0.000 0.451 184 L N 3.114 124.125 121.223 -0.353 0.000 2.461 184 L HA 0.296 4.731 4.340 0.158 0.000 0.272 184 L C 0.875 177.519 176.870 -0.377 0.000 1.197 184 L CA -0.081 54.523 54.840 -0.392 0.000 0.836 184 L CB 0.314 42.071 42.059 -0.504 0.000 1.105 184 L HN 0.663 nan 8.230 nan 0.000 0.477 185 H N 1.059 120.200 119.070 0.119 0.000 2.507 185 H HA 0.205 4.855 4.556 0.156 0.000 0.294 185 H C -0.943 174.533 175.328 0.245 0.000 1.064 185 H CA -0.248 55.900 56.048 0.166 0.000 1.138 185 H CB -0.042 29.836 29.762 0.194 0.000 1.515 185 H HN 0.509 nan 8.280 nan 0.000 0.547 186 Y N -3.351 117.009 120.300 0.100 0.000 2.670 186 Y HA 0.355 4.998 4.550 0.156 0.000 0.334 186 Y C -1.344 174.581 175.900 0.041 0.000 1.185 186 Y CA -1.809 56.340 58.100 0.081 0.000 1.053 186 Y CB 1.050 39.556 38.460 0.078 0.000 1.298 186 Y HN -0.200 nan 8.280 nan 0.000 0.459 187 D N 1.837 122.296 120.400 0.098 0.000 2.325 187 D HA 0.277 5.012 4.640 0.158 0.000 0.251 187 D C -1.016 175.261 176.300 -0.039 0.000 1.196 187 D CA 0.590 54.580 54.000 -0.017 0.000 0.866 187 D CB 1.321 42.159 40.800 0.062 0.000 1.101 187 D HN 0.650 nan 8.370 nan 0.000 0.476 188 S N 3.436 119.008 115.700 -0.213 0.000 2.526 188 S HA 0.349 4.914 4.470 0.158 0.000 0.293 188 S C 0.991 175.545 174.600 -0.076 0.000 1.092 188 S CA -0.740 57.380 58.200 -0.134 0.000 0.980 188 S CB 1.269 64.278 63.200 -0.320 0.000 1.048 188 S HN 0.474 nan 8.310 nan 0.000 0.483 189 R N 1.942 122.431 120.500 -0.017 0.000 2.237 189 R HA 0.002 4.437 4.340 0.158 0.000 0.219 189 R C 1.432 177.713 176.300 -0.032 0.000 1.080 189 R CA 1.257 57.347 56.100 -0.017 0.000 0.995 189 R CB -0.008 30.294 30.300 0.003 0.000 0.875 189 R HN 0.718 nan 8.270 nan 0.000 0.462 190 E N -0.135 120.039 120.200 -0.043 0.000 2.208 190 E HA -0.043 4.401 4.350 0.158 0.000 0.193 190 E C 0.017 176.575 176.600 -0.070 0.000 0.988 190 E CA 0.700 57.071 56.400 -0.048 0.000 0.828 190 E CB 0.208 29.881 29.700 -0.046 0.000 0.763 190 E HN 0.133 nan 8.360 nan 0.000 0.478 191 T N 1.839 116.333 114.554 -0.100 0.000 2.761 191 T HA 0.203 4.648 4.350 0.158 0.000 0.296 191 T C -0.068 174.581 174.700 -0.086 0.000 0.934 191 T CA -0.282 61.750 62.100 -0.113 0.000 1.091 191 T CB 0.470 69.240 68.868 -0.164 0.000 0.896 191 T HN -0.039 nan 8.240 nan 0.000 0.515 192 N N 3.113 121.767 118.700 -0.077 0.000 2.827 192 N HA 0.245 5.080 4.740 0.158 0.000 0.240 192 N C -1.833 173.641 175.510 -0.060 0.000 1.352 192 N CA -0.270 52.744 53.050 -0.060 0.000 0.760 192 N CB 0.857 39.318 38.487 -0.043 0.000 1.426 192 N HN 0.320 nan 8.380 nan 0.000 0.561 193 V N 2.227 122.098 119.914 -0.073 0.000 2.524 193 V HA 0.424 4.638 4.120 0.158 0.000 0.297 193 V C -0.072 175.985 176.094 -0.061 0.000 1.035 193 V CA -0.819 61.438 62.300 -0.071 0.000 0.867 193 V CB 1.934 33.693 31.823 -0.106 0.000 1.004 193 V HN 0.202 nan 8.190 nan 0.000 0.426 194 V N 6.182 126.074 119.914 -0.037 0.000 2.432 194 V HA 0.337 4.552 4.120 0.158 0.000 0.271 194 V C 0.379 176.467 176.094 -0.011 0.000 1.046 194 V CA -0.393 61.893 62.300 -0.024 0.000 0.945 194 V CB 1.276 33.090 31.823 -0.016 0.000 0.992 194 V HN 0.635 nan 8.190 nan 0.000 0.471 195 L N 5.678 126.902 121.223 0.000 0.000 2.456 195 L HA 0.314 4.748 4.340 0.158 0.000 0.272 195 L C 0.307 177.199 176.870 0.037 0.000 1.189 195 L CA 0.293 55.158 54.840 0.042 0.000 0.846 195 L CB 0.236 42.344 42.059 0.082 0.000 1.111 195 L HN 0.620 nan 8.230 nan 0.000 0.475 196 K N 3.508 123.942 120.400 0.056 0.000 2.426 196 K HA 0.460 4.875 4.320 0.158 0.000 0.251 196 K C -2.532 174.095 176.600 0.045 0.000 0.941 196 K CA -1.800 54.510 56.287 0.038 0.000 0.808 196 K CB 2.130 34.650 32.500 0.033 0.000 1.265 196 K HN 0.304 nan 8.250 nan 0.000 0.432 197 P HA -0.043 nan 4.420 nan 0.000 0.268 197 P C 0.440 177.754 177.300 0.023 0.000 1.205 197 P CA 0.759 63.869 63.100 0.017 0.000 0.771 197 P CB 0.825 32.528 31.700 0.004 0.000 0.858 198 G N 1.761 110.571 108.800 0.017 0.000 2.232 198 G HA2 -0.225 3.830 3.960 0.158 0.000 0.226 198 G HA3 -0.225 3.830 3.960 0.158 0.000 0.226 198 G C 0.206 175.134 174.900 0.047 0.000 0.996 198 G CA -0.184 44.929 45.100 0.022 0.000 0.626 198 G HN 0.473 nan 8.290 nan 0.000 0.509 199 M N 2.363 122.009 119.600 0.076 0.000 2.228 199 M HA 0.461 5.036 4.480 0.158 0.000 0.351 199 M C 0.691 177.053 176.300 0.102 0.000 1.233 199 M CA 0.913 56.300 55.300 0.144 0.000 1.129 199 M CB 0.946 33.689 32.600 0.239 0.000 1.604 199 M HN 0.423 nan 8.290 nan 0.000 0.457 200 T N 1.211 115.843 114.554 0.131 0.000 2.824 200 T HA 0.823 5.268 4.350 0.158 0.000 0.282 200 T C -0.782 174.004 174.700 0.144 0.000 0.993 200 T CA -0.760 61.347 62.100 0.012 0.000 0.967 200 T CB 1.042 69.933 68.868 0.039 0.000 0.960 200 T HN 0.604 nan 8.240 nan 0.000 0.441 201 F N -1.146 118.816 119.950 0.020 0.000 2.877 201 F HA 0.828 5.434 4.527 0.133 0.000 0.319 201 F C -0.609 175.163 175.800 -0.046 0.000 1.174 201 F CA -1.086 56.905 58.000 -0.015 0.000 0.903 201 F CB 0.847 39.841 39.000 -0.010 0.000 1.357 201 F HN 0.758 nan 8.300 nan 0.000 0.472 202 T N -0.532 114.130 114.554 0.181 0.000 2.940 202 T HA 0.850 5.295 4.350 0.158 0.000 0.288 202 T C -0.904 173.951 174.700 0.258 0.000 1.033 202 T CA -0.684 61.463 62.100 0.079 0.000 1.033 202 T CB 1.783 70.549 68.868 -0.171 0.000 1.079 202 T HN 0.745 nan 8.240 nan 0.000 0.496 203 I N 1.811 122.535 120.570 0.257 0.000 2.499 203 I HA 0.380 4.644 4.170 0.158 0.000 0.288 203 I C -0.390 175.902 176.117 0.291 0.000 1.048 203 I CA -0.717 60.797 61.300 0.356 0.000 1.062 203 I CB 2.029 40.229 38.000 0.333 0.000 1.238 203 I HN 0.946 nan 8.210 nan 0.000 0.426 204 E N 6.386 126.809 120.200 0.371 0.000 3.832 204 E HA 0.272 4.716 4.350 0.158 0.000 0.250 204 E C -2.894 173.510 176.600 -0.327 0.000 1.215 204 E CA -1.613 54.840 56.400 0.088 0.000 1.179 204 E CB 0.820 30.628 29.700 0.180 0.000 1.270 204 E HN 0.207 nan 8.360 nan 0.000 0.405 205 P HA -0.029 nan 4.420 nan 0.000 0.265 205 P C -0.479 176.663 177.300 -0.263 0.000 1.193 205 P CA 0.233 62.865 63.100 -0.780 0.000 0.765 205 P CB 0.770 32.264 31.700 -0.343 0.000 0.823 206 M N 3.136 122.640 119.600 -0.160 0.000 2.167 206 M HA 0.327 4.901 4.480 0.158 0.000 0.333 206 M C -0.569 175.713 176.300 -0.030 0.000 1.030 206 M CA -0.720 54.543 55.300 -0.062 0.000 0.963 206 M CB 1.897 34.482 32.600 -0.025 0.000 1.589 206 M HN 0.052 nan 8.290 nan 0.000 0.431 207 V N 3.790 123.674 119.914 -0.050 0.000 2.540 207 V HA 0.488 4.703 4.120 0.158 0.000 0.302 207 V C -0.542 175.482 176.094 -0.117 0.000 1.035 207 V CA -1.014 61.255 62.300 -0.052 0.000 0.873 207 V CB 1.889 33.677 31.823 -0.058 0.000 0.992 207 V HN 0.752 nan 8.190 nan 0.000 0.428 208 N N 2.547 121.204 118.700 -0.073 0.000 2.443 208 N HA 0.555 5.389 4.740 0.158 0.000 0.295 208 N C 0.861 176.314 175.510 -0.095 0.000 1.076 208 N CA -0.137 52.861 53.050 -0.087 0.000 0.919 208 N CB 2.085 40.557 38.487 -0.025 0.000 1.176 208 N HN 0.709 nan 8.380 nan 0.000 0.487 209 A N 1.268 124.004 122.820 -0.140 0.000 1.968 209 A HA 0.130 4.545 4.320 0.158 0.000 0.217 209 A C 1.298 178.979 177.584 0.161 0.000 1.169 209 A CA 1.650 53.673 52.037 -0.023 0.000 0.638 209 A CB -0.585 18.383 19.000 -0.053 0.000 0.812 209 A HN 0.643 nan 8.150 nan 0.000 0.446 210 G N -0.494 108.346 108.800 0.067 0.000 3.365 210 G HA2 0.406 4.461 3.960 0.158 0.000 0.185 210 G HA3 0.406 4.461 3.960 0.158 0.000 0.185 210 G C -0.055 174.877 174.900 0.053 0.000 1.565 210 G CA -0.555 44.583 45.100 0.062 0.000 0.984 210 G HN 0.356 nan 8.290 nan 0.000 0.604 211 K N 0.479 120.896 120.400 0.029 0.000 2.126 211 K HA 0.189 4.604 4.320 0.158 0.000 0.257 211 K C 1.330 177.938 176.600 0.012 0.000 1.007 211 K CA -0.230 56.068 56.287 0.019 0.000 0.928 211 K CB 1.576 34.081 32.500 0.009 0.000 1.013 211 K HN 0.551 nan 8.250 nan 0.000 0.473 212 K N 0.275 120.677 120.400 0.004 0.000 2.288 212 K HA -0.050 4.364 4.320 0.158 0.000 0.201 212 K C -0.261 176.334 176.600 -0.007 0.000 1.048 212 K CA 0.907 57.191 56.287 -0.005 0.000 0.956 212 K CB 0.087 32.571 32.500 -0.028 0.000 0.746 212 K HN 0.343 nan 8.250 nan 0.000 0.461 213 E N 1.923 122.119 120.200 -0.007 0.000 2.452 213 E HA 0.100 4.545 4.350 0.158 0.000 0.261 213 E C 0.175 176.780 176.600 0.008 0.000 0.987 213 E CA 0.168 56.567 56.400 -0.002 0.000 0.926 213 E CB 0.503 30.201 29.700 -0.003 0.000 0.934 213 E HN 0.463 nan 8.360 nan 0.000 0.452 214 I N -1.209 119.373 120.570 0.020 0.000 3.206 214 I HA 0.714 4.978 4.170 0.158 0.000 0.313 214 I C -0.421 175.716 176.117 0.033 0.000 1.103 214 I CA -1.312 60.005 61.300 0.028 0.000 0.985 214 I CB 2.032 40.064 38.000 0.053 0.000 1.240 214 I HN 0.067 nan 8.210 nan 0.000 0.464 215 R N 0.926 121.446 120.500 0.034 0.000 2.626 215 R HA 0.488 4.922 4.340 0.158 0.000 0.274 215 R C -1.521 174.806 176.300 0.044 0.000 1.031 215 R CA -0.692 55.429 56.100 0.034 0.000 0.898 215 R CB 2.522 32.835 30.300 0.022 0.000 1.222 215 R HN 0.818 nan 8.270 nan 0.000 0.455 216 T N 3.747 118.331 114.554 0.051 0.000 2.795 216 T HA 0.391 4.836 4.350 0.158 0.000 0.282 216 T C 0.822 175.549 174.700 0.045 0.000 0.980 216 T CA -0.653 61.484 62.100 0.061 0.000 1.012 216 T CB 0.848 69.757 68.868 0.069 0.000 0.936 216 T HN 0.184 nan 8.240 nan 0.000 0.457 217 M N 2.308 121.943 119.600 0.057 0.000 2.103 217 M HA 0.254 4.829 4.480 0.158 0.000 0.291 217 M C 1.696 178.022 176.300 0.044 0.000 1.216 217 M CA 0.033 55.364 55.300 0.052 0.000 1.132 217 M CB -0.026 32.616 32.600 0.069 0.000 1.396 217 M HN 0.594 nan 8.290 nan 0.000 0.479 218 K N 0.632 121.055 120.400 0.038 0.000 2.147 218 K HA -0.196 4.219 4.320 0.158 0.000 0.205 218 K C 1.058 177.679 176.600 0.035 0.000 1.049 218 K CA 1.831 58.134 56.287 0.027 0.000 0.936 218 K CB -0.323 32.192 32.500 0.025 0.000 0.722 218 K HN 0.690 nan 8.250 nan 0.000 0.446 219 D N -0.465 119.977 120.400 0.069 0.000 2.351 219 D HA -0.084 4.651 4.640 0.158 0.000 0.216 219 D C 1.177 177.527 176.300 0.083 0.000 0.968 219 D CA 1.075 55.140 54.000 0.109 0.000 0.899 219 D CB -0.285 40.618 40.800 0.171 0.000 0.907 219 D HN 0.298 nan 8.370 nan 0.000 0.514 220 G N -1.256 107.550 108.800 0.009 0.000 2.184 220 G HA2 -0.330 3.725 3.960 0.158 0.000 0.264 220 G HA3 -0.330 3.725 3.960 0.158 0.000 0.264 220 G C 0.590 175.330 174.900 -0.266 0.000 0.975 220 G CA 0.452 45.459 45.100 -0.154 0.000 0.642 220 G HN 0.445 nan 8.290 nan 0.000 0.536 221 W N -0.311 121.073 121.300 0.140 0.000 3.875 221 W HA 0.310 5.052 4.660 0.137 0.000 0.221 221 W C 1.257 177.889 176.519 0.188 0.000 0.947 221 W CA 0.556 58.026 57.345 0.209 0.000 2.039 221 W CB -0.113 29.503 29.460 0.260 0.000 0.954 221 W HN 0.123 nan 8.180 nan 0.000 0.792 222 T N 3.084 117.870 114.554 0.386 0.000 2.792 222 T HA 0.208 4.652 4.350 0.158 0.000 0.286 222 T C -0.096 174.676 174.700 0.122 0.000 0.970 222 T CA 0.315 62.548 62.100 0.221 0.000 1.187 222 T CB 0.285 69.248 68.868 0.159 0.000 0.915 222 T HN -0.318 nan 8.240 nan 0.000 0.529 223 V N 5.374 125.312 119.914 0.040 0.000 2.459 223 V HA 0.482 4.697 4.120 0.158 0.000 0.295 223 V C 0.236 176.308 176.094 -0.037 0.000 1.029 223 V CA -0.745 61.537 62.300 -0.030 0.000 0.874 223 V CB 1.670 33.370 31.823 -0.204 0.000 0.985 223 V HN 0.754 nan 8.190 nan 0.000 0.438 224 K N 1.448 121.840 120.400 -0.012 0.000 2.400 224 K HA 0.611 5.026 4.320 0.158 0.000 0.246 224 K C -0.291 176.302 176.600 -0.011 0.000 0.995 224 K CA -0.812 55.467 56.287 -0.014 0.000 0.840 224 K CB 2.194 34.695 32.500 0.002 0.000 1.293 224 K HN 0.772 nan 8.250 nan 0.000 0.445 225 T N -1.242 113.303 114.554 -0.015 0.000 2.901 225 T HA 0.093 4.538 4.350 0.158 0.000 0.301 225 T C 1.020 175.719 174.700 -0.001 0.000 1.012 225 T CA -0.425 61.669 62.100 -0.010 0.000 1.135 225 T CB 1.194 70.053 68.868 -0.016 0.000 0.936 225 T HN 0.656 nan 8.240 nan 0.000 0.539 226 K N 1.340 121.742 120.400 0.003 0.000 2.152 226 K HA -0.165 4.250 4.320 0.158 0.000 0.206 226 K C 1.230 177.832 176.600 0.004 0.000 1.048 226 K CA 1.773 58.063 56.287 0.005 0.000 0.933 226 K CB -0.096 32.407 32.500 0.006 0.000 0.721 226 K HN 0.852 nan 8.250 nan 0.000 0.447 227 D N -0.589 119.813 120.400 0.003 0.000 2.340 227 D HA -0.022 4.713 4.640 0.158 0.000 0.217 227 D C -0.306 175.995 176.300 0.002 0.000 1.081 227 D CA -0.114 53.888 54.000 0.004 0.000 0.842 227 D CB -0.032 40.771 40.800 0.006 0.000 0.934 227 D HN 0.140 nan 8.370 nan 0.000 0.511 228 R N -0.271 120.229 120.500 -0.000 0.000 3.770 228 R HA -0.156 4.279 4.340 0.158 0.000 0.305 228 R C -0.103 176.194 176.300 -0.006 0.000 1.184 228 R CA 0.894 56.993 56.100 -0.003 0.000 0.823 228 R CB -2.874 27.426 30.300 0.000 0.000 1.285 228 R HN 0.512 nan 8.270 nan 0.000 0.499 229 S N -0.053 115.642 115.700 -0.007 0.000 2.632 229 S HA 0.560 5.125 4.470 0.158 0.000 0.267 229 S C 0.795 175.377 174.600 -0.030 0.000 1.276 229 S CA -1.054 57.139 58.200 -0.011 0.000 0.998 229 S CB 1.396 64.595 63.200 -0.001 0.000 0.953 229 S HN 0.257 nan 8.310 nan 0.000 0.547 230 L N 1.624 122.821 121.223 -0.044 0.000 2.467 230 L HA 0.385 4.819 4.340 0.158 0.000 0.270 230 L C 0.673 177.481 176.870 -0.103 0.000 1.205 230 L CA -0.113 54.684 54.840 -0.070 0.000 0.828 230 L CB 0.879 42.888 42.059 -0.083 0.000 1.101 230 L HN 0.798 nan 8.230 nan 0.000 0.479 231 S N 0.998 116.636 115.700 -0.103 0.000 2.547 231 S HA 0.826 5.391 4.470 0.158 0.000 0.281 231 S C -0.928 173.599 174.600 -0.121 0.000 1.118 231 S CA -0.403 57.728 58.200 -0.115 0.000 0.947 231 S CB 1.684 64.832 63.200 -0.087 0.000 1.053 231 S HN 0.729 nan 8.310 nan 0.000 0.482 232 A N 2.988 125.727 122.820 -0.134 0.000 2.423 232 A HA 0.908 5.323 4.320 0.158 0.000 0.304 232 A C -0.918 176.607 177.584 -0.098 0.000 1.104 232 A CA -0.642 51.322 52.037 -0.123 0.000 0.757 232 A CB 1.910 20.846 19.000 -0.108 0.000 1.313 232 A HN 0.803 nan 8.150 nan 0.000 0.423 233 Q N 0.026 119.744 119.800 -0.137 0.000 2.426 233 Q HA 0.613 5.048 4.340 0.158 0.000 0.278 233 Q C -2.428 173.447 176.000 -0.207 0.000 1.007 233 Q CA -0.452 55.291 55.803 -0.100 0.000 0.850 233 Q CB 1.833 30.509 28.738 -0.104 0.000 1.427 233 Q HN 0.725 nan 8.270 nan 0.000 0.391 234 Y N 0.455 120.679 120.300 -0.126 0.000 2.492 234 Y HA 0.478 5.121 4.550 0.155 0.000 0.346 234 Y C -0.789 175.035 175.900 -0.126 0.000 0.997 234 Y CA -0.638 57.370 58.100 -0.154 0.000 1.025 234 Y CB 2.533 40.881 38.460 -0.187 0.000 1.263 234 Y HN 0.680 nan 8.280 nan 0.000 0.454 235 E N 1.975 122.168 120.200 -0.012 0.000 2.331 235 E HA 0.467 4.912 4.350 0.158 0.000 0.275 235 E C -1.945 174.595 176.600 -0.100 0.000 0.895 235 E CA -0.692 55.710 56.400 0.003 0.000 0.753 235 E CB 1.502 31.235 29.700 0.055 0.000 1.216 235 E HN 0.678 nan 8.360 nan 0.000 0.434 236 H N 1.176 120.312 119.070 0.110 0.000 2.851 236 H HA 0.389 5.038 4.556 0.154 0.000 0.372 236 H C -1.023 174.326 175.328 0.035 0.000 1.158 236 H CA -0.506 55.588 56.048 0.076 0.000 1.159 236 H CB 2.359 32.167 29.762 0.076 0.000 1.757 236 H HN 0.440 nan 8.280 nan 0.000 0.546 237 T N 4.120 118.775 114.554 0.169 0.000 2.829 237 T HA 0.581 5.025 4.350 0.158 0.000 0.282 237 T C 0.621 175.291 174.700 -0.050 0.000 0.990 237 T CA -0.596 61.529 62.100 0.040 0.000 1.028 237 T CB 0.487 69.388 68.868 0.055 0.000 0.951 237 T HN 0.500 nan 8.240 nan 0.000 0.460 238 I N -0.358 120.102 120.570 -0.182 0.000 3.264 238 I HA 0.917 5.181 4.170 0.158 0.000 0.315 238 I C -1.421 174.503 176.117 -0.321 0.000 1.154 238 I CA -1.329 59.818 61.300 -0.255 0.000 0.962 238 I CB 2.181 39.991 38.000 -0.317 0.000 1.265 238 I HN 0.417 nan 8.210 nan 0.000 0.463 239 V N 3.202 122.964 119.914 -0.253 0.000 2.709 239 V HA 0.516 4.730 4.120 0.158 0.000 0.308 239 V C -0.590 175.398 176.094 -0.177 0.000 1.062 239 V CA -0.537 61.642 62.300 -0.201 0.000 0.901 239 V CB 2.116 33.871 31.823 -0.113 0.000 1.003 239 V HN 0.614 nan 8.190 nan 0.000 0.425 240 V N 6.529 126.362 119.914 -0.135 0.000 2.508 240 V HA 0.377 4.591 4.120 0.158 0.000 0.281 240 V C 0.896 176.967 176.094 -0.039 0.000 1.041 240 V CA 0.537 62.799 62.300 -0.063 0.000 1.016 240 V CB 1.144 32.981 31.823 0.023 0.000 0.984 240 V HN 1.094 nan 8.190 nan 0.000 0.478 241 T N 0.422 114.955 114.554 -0.035 0.000 2.910 241 T HA 0.281 4.726 4.350 0.158 0.000 0.279 241 T C 0.769 175.460 174.700 -0.016 0.000 0.989 241 T CA -0.689 61.396 62.100 -0.025 0.000 0.968 241 T CB 1.062 69.915 68.868 -0.025 0.000 1.135 241 T HN 0.510 nan 8.240 nan 0.000 0.562 242 D N 1.120 121.513 120.400 -0.012 0.000 2.221 242 D HA -0.078 4.657 4.640 0.158 0.000 0.204 242 D C 0.960 177.253 176.300 -0.011 0.000 0.982 242 D CA 1.599 55.593 54.000 -0.009 0.000 0.857 242 D CB -0.249 40.547 40.800 -0.006 0.000 0.934 242 D HN 0.806 nan 8.370 nan 0.000 0.475 243 N N -1.303 117.394 118.700 -0.005 0.000 2.387 243 N HA 0.361 5.196 4.740 0.158 0.000 0.259 243 N C 0.425 175.950 175.510 0.024 0.000 1.369 243 N CA 0.011 53.062 53.050 0.001 0.000 0.867 243 N CB 1.193 39.699 38.487 0.031 0.000 1.341 243 N HN 0.099 nan 8.380 nan 0.000 0.495 244 G N -0.557 108.242 108.800 -0.003 0.000 2.600 244 G HA2 0.351 4.406 3.960 0.158 0.000 0.103 244 G HA3 0.351 4.406 3.960 0.158 0.000 0.103 244 G C -1.645 173.256 174.900 0.002 0.000 1.090 244 G CA -0.090 45.035 45.100 0.041 0.000 1.090 244 G HN 0.919 nan 8.290 nan 0.000 0.500 245 C N -1.159 118.145 119.300 0.006 0.000 3.321 245 C HA 0.889 5.444 4.460 0.158 0.000 0.329 245 C C -1.116 173.832 174.990 -0.070 0.000 1.394 245 C CA -0.573 58.414 59.018 -0.052 0.000 1.291 245 C CB 1.296 28.991 27.740 -0.077 0.000 1.606 245 C HN 1.133 nan 8.230 nan 0.000 0.463 246 E N 0.946 121.084 120.200 -0.102 0.000 2.224 246 E HA 0.610 5.055 4.350 0.158 0.000 0.265 246 E C -1.205 175.313 176.600 -0.137 0.000 0.878 246 E CA -0.592 55.743 56.400 -0.108 0.000 0.759 246 E CB 1.358 31.003 29.700 -0.090 0.000 1.164 246 E HN 0.705 nan 8.360 nan 0.000 0.414 247 I N 6.431 126.904 120.570 -0.161 0.000 2.379 247 I HA 0.039 4.304 4.170 0.158 0.000 0.290 247 I C 1.087 177.110 176.117 -0.158 0.000 1.063 247 I CA -0.027 61.148 61.300 -0.207 0.000 1.351 247 I CB 0.724 38.519 38.000 -0.342 0.000 1.410 247 I HN 0.639 nan 8.210 nan 0.000 0.505 248 L N 4.725 125.883 121.223 -0.109 0.000 2.509 248 L HA -0.001 4.434 4.340 0.158 0.000 0.222 248 L C 1.515 178.376 176.870 -0.016 0.000 1.123 248 L CA 0.597 55.402 54.840 -0.058 0.000 0.856 248 L CB -0.497 41.538 42.059 -0.040 0.000 0.985 248 L HN 0.734 nan 8.230 nan 0.000 0.456 249 T N -2.772 111.786 114.554 0.007 0.000 3.293 249 T HA 0.289 4.734 4.350 0.158 0.000 0.276 249 T C 0.053 174.830 174.700 0.128 0.000 1.003 249 T CA -0.393 61.778 62.100 0.118 0.000 0.916 249 T CB -0.087 68.939 68.868 0.263 0.000 1.134 249 T HN -0.082 nan 8.240 nan 0.000 0.530 250 L N 2.495 123.688 121.223 -0.051 0.000 2.485 250 L HA 0.393 4.827 4.340 0.158 0.000 0.275 250 L C 0.351 177.263 176.870 0.070 0.000 1.207 250 L CA 0.386 55.196 54.840 -0.050 0.000 0.855 250 L CB 0.362 42.347 42.059 -0.124 0.000 1.114 250 L HN 0.274 nan 8.230 nan 0.000 0.485 251 R N 2.277 122.848 120.500 0.118 0.000 2.902 251 R HA 0.279 4.714 4.340 0.158 0.000 0.258 251 R C 0.471 176.809 176.300 0.063 0.000 1.071 251 R CA -1.006 55.153 56.100 0.097 0.000 1.024 251 R CB 1.067 31.438 30.300 0.119 0.000 1.184 251 R HN 0.398 nan 8.270 nan 0.000 0.492 252 K N 1.299 121.728 120.400 0.048 0.000 2.147 252 K HA -0.148 4.266 4.320 0.158 0.000 0.205 252 K C 1.111 177.734 176.600 0.037 0.000 1.049 252 K CA 2.010 58.316 56.287 0.032 0.000 0.936 252 K CB -0.054 32.462 32.500 0.025 0.000 0.722 252 K HN 0.652 nan 8.250 nan 0.000 0.446 253 D N -0.718 119.713 120.400 0.052 0.000 2.355 253 D HA -0.092 4.642 4.640 0.158 0.000 0.218 253 D C -0.458 175.894 176.300 0.086 0.000 1.004 253 D CA 0.108 54.141 54.000 0.055 0.000 0.880 253 D CB -0.228 40.599 40.800 0.044 0.000 0.911 253 D HN 0.083 nan 8.370 nan 0.000 0.528 254 D N 1.487 121.955 120.400 0.114 0.000 2.414 254 D HA 0.020 4.755 4.640 0.158 0.000 0.242 254 D C 0.750 177.113 176.300 0.104 0.000 1.129 254 D CA 0.597 54.706 54.000 0.181 0.000 0.885 254 D CB 1.463 42.360 40.800 0.161 0.000 1.198 254 D HN 0.155 nan 8.370 nan 0.000 0.437 255 T N 0.127 114.781 114.554 0.167 0.000 3.258 255 T HA 0.448 4.893 4.350 0.158 0.000 0.259 255 T C 0.468 175.110 174.700 -0.097 0.000 0.963 255 T CA -0.527 61.615 62.100 0.071 0.000 0.919 255 T CB -0.271 68.683 68.868 0.142 0.000 1.110 255 T HN 0.321 nan 8.240 nan 0.000 0.550 256 I N 1.574 121.990 120.570 -0.255 0.000 2.752 256 I HA 0.467 4.732 4.170 0.158 0.000 0.295 256 I C -2.571 173.388 176.117 -0.262 0.000 1.219 256 I CA -2.771 58.291 61.300 -0.396 0.000 1.030 256 I CB 2.769 40.242 38.000 -0.880 0.000 1.259 256 I HN -0.025 nan 8.210 nan 0.000 0.423 257 P HA 0.174 nan 4.420 nan 0.000 0.272 257 P C -0.001 177.197 177.300 -0.170 0.000 1.240 257 P CA -0.216 62.792 63.100 -0.153 0.000 0.791 257 P CB 1.234 32.859 31.700 -0.124 0.000 0.978 258 A N 2.426 125.164 122.820 -0.137 0.000 1.898 258 A HA -0.009 4.406 4.320 0.158 0.000 0.216 258 A C 1.365 178.872 177.584 -0.128 0.000 1.181 258 A CA 1.019 52.971 52.037 -0.141 0.000 0.620 258 A CB -0.723 18.213 19.000 -0.105 0.000 0.819 258 A HN 0.559 nan 8.150 nan 0.000 0.442 259 I N 0.757 121.265 120.570 -0.103 0.000 2.330 259 I HA 0.315 4.579 4.170 0.158 0.000 0.289 259 I C -1.072 174.995 176.117 -0.083 0.000 1.001 259 I CA -0.202 61.048 61.300 -0.084 0.000 1.193 259 I CB 1.492 39.454 38.000 -0.064 0.000 1.345 259 I HN 0.109 nan 8.210 nan 0.000 0.461 260 I N 5.583 126.112 120.570 -0.069 0.000 2.337 260 I HA 0.202 4.467 4.170 0.158 0.000 0.285 260 I C 0.250 176.370 176.117 0.005 0.000 1.041 260 I CA -0.032 61.229 61.300 -0.064 0.000 1.199 260 I CB 1.300 39.267 38.000 -0.056 0.000 1.370 260 I HN 0.490 nan 8.210 nan 0.000 0.470 261 S N 3.799 119.485 115.700 -0.025 0.000 2.565 261 S HA 0.398 4.963 4.470 0.158 0.000 0.290 261 S C 0.257 174.855 174.600 -0.003 0.000 1.150 261 S CA -0.430 57.796 58.200 0.043 0.000 1.058 261 S CB 0.681 63.884 63.200 0.004 0.000 1.032 261 S HN 0.587 nan 8.310 nan 0.000 0.510 262 H N 1.410 120.464 119.070 -0.027 0.000 2.505 262 H HA 0.384 5.035 4.556 0.158 0.000 0.289 262 H C -0.253 175.064 175.328 -0.018 0.000 1.052 262 H CA -0.343 55.692 56.048 -0.022 0.000 1.156 262 H CB 0.029 29.782 29.762 -0.016 0.000 1.507 262 H HN 0.502 nan 8.280 nan 0.000 0.548 263 D N 0.725 121.161 120.400 0.061 0.000 2.377 263 D HA 0.087 4.822 4.640 0.158 0.000 0.245 263 D C 0.660 176.964 176.300 0.005 0.000 1.196 263 D CA 0.183 54.201 54.000 0.030 0.000 0.962 263 D CB 1.295 42.104 40.800 0.015 0.000 1.127 263 D HN 0.202 nan 8.370 nan 0.000 0.471 264 E N 0.000 120.202 120.200 0.003 0.000 2.725 264 E HA 0.000 4.445 4.350 0.158 0.000 0.291 264 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 264 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440