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 2gtx_1_B 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 0.000 174.648 174.600 0.080 0.000 1.055 4 S CA 0.000 58.244 58.200 0.073 0.000 1.107 4 S CB 0.000 63.252 63.200 0.088 0.000 0.593 5 I N 3.913 124.524 120.570 0.069 0.000 2.362 5 I HA 0.469 4.637 4.170 -0.003 0.000 0.289 5 I C 0.049 176.205 176.117 0.064 0.000 0.994 5 I CA -0.752 60.584 61.300 0.061 0.000 1.158 5 I CB 1.524 39.550 38.000 0.044 0.000 1.315 5 I HN 0.560 nan 8.210 nan 0.000 0.451 6 K N 3.778 124.215 120.400 0.061 0.000 2.218 6 K HA 0.317 4.636 4.320 -0.003 0.000 0.276 6 K C 0.540 177.151 176.600 0.019 0.000 1.022 6 K CA -0.234 56.086 56.287 0.056 0.000 0.946 6 K CB 0.701 33.223 32.500 0.037 0.000 1.000 6 K HN 0.747 nan 8.250 nan 0.000 0.468 7 T N -0.318 114.245 114.554 0.016 0.000 2.816 7 T HA 0.224 4.572 4.350 -0.003 0.000 0.282 7 T C -1.755 172.921 174.700 -0.039 0.000 0.993 7 T CA -1.670 60.429 62.100 -0.002 0.000 0.994 7 T CB 0.874 69.749 68.868 0.012 0.000 1.025 7 T HN 0.254 nan 8.240 nan 0.000 0.529 8 P HA -0.051 nan 4.420 nan 0.000 0.218 8 P C 1.223 178.474 177.300 -0.081 0.000 1.148 8 P CA 0.926 63.993 63.100 -0.055 0.000 0.822 8 P CB 0.056 31.734 31.700 -0.038 0.000 0.784 9 E N -0.503 119.656 120.200 -0.068 0.000 2.051 9 E HA -0.163 4.186 4.350 -0.003 0.000 0.192 9 E C 1.758 178.253 176.600 -0.175 0.000 0.991 9 E CA 1.207 57.557 56.400 -0.082 0.000 0.799 9 E CB -1.000 28.680 29.700 -0.033 0.000 0.748 9 E HN 0.298 nan 8.360 nan 0.000 0.449 10 D N 0.253 120.531 120.400 -0.202 0.000 2.097 10 D HA -0.135 4.503 4.640 -0.003 0.000 0.195 10 D C 2.077 178.004 176.300 -0.622 0.000 0.989 10 D CA 0.885 54.579 54.000 -0.509 0.000 0.827 10 D CB -0.262 40.411 40.800 -0.211 0.000 0.966 10 D HN 0.203 nan 8.370 nan 0.000 0.456 11 I N 0.881 121.264 120.570 -0.310 0.000 2.264 11 I HA -0.264 3.905 4.170 -0.003 0.000 0.248 11 I C 2.428 178.410 176.117 -0.225 0.000 1.111 11 I CA 1.000 62.159 61.300 -0.235 0.000 1.382 11 I CB -0.132 37.787 38.000 -0.135 0.000 1.060 11 I HN -0.074 nan 8.210 nan 0.000 0.418 12 E N 1.688 121.766 120.200 -0.202 0.000 2.072 12 E HA -0.208 4.140 4.350 -0.003 0.000 0.191 12 E C 2.011 178.504 176.600 -0.177 0.000 0.985 12 E CA 1.575 57.884 56.400 -0.152 0.000 0.801 12 E CB -0.058 29.576 29.700 -0.111 0.000 0.750 12 E HN 0.310 nan 8.360 nan 0.000 0.452 13 K N -0.488 119.742 120.400 -0.284 0.000 2.148 13 K HA -0.038 4.281 4.320 -0.003 0.000 0.204 13 K C 2.153 178.620 176.600 -0.222 0.000 1.050 13 K CA 1.431 57.562 56.287 -0.261 0.000 0.942 13 K CB -0.119 32.153 32.500 -0.379 0.000 0.724 13 K HN 0.257 nan 8.250 nan 0.000 0.446 14 M N -0.018 119.393 119.600 -0.315 0.000 2.349 14 M HA -0.056 4.423 4.480 -0.003 0.000 0.266 14 M C 1.919 178.174 176.300 -0.075 0.000 1.076 14 M CA 1.175 56.393 55.300 -0.137 0.000 1.126 14 M CB -0.007 32.511 32.600 -0.137 0.000 1.392 14 M HN 0.067 nan 8.290 nan 0.000 0.440 15 R N -0.246 120.197 120.500 -0.096 0.000 2.075 15 R HA -0.078 4.260 4.340 -0.003 0.000 0.232 15 R C 2.158 178.435 176.300 -0.038 0.000 1.126 15 R CA 1.199 57.261 56.100 -0.064 0.000 0.963 15 R CB -0.567 29.692 30.300 -0.069 0.000 0.858 15 R HN 0.228 nan 8.270 nan 0.000 0.435 16 V N 1.118 121.008 119.914 -0.040 0.000 2.261 16 V HA -0.240 3.878 4.120 -0.003 0.000 0.246 16 V C 2.489 178.582 176.094 -0.001 0.000 1.047 16 V CA 2.053 64.343 62.300 -0.018 0.000 1.015 16 V CB -0.772 31.040 31.823 -0.018 0.000 0.642 16 V HN 0.397 nan 8.190 nan 0.000 0.446 17 A N 0.429 123.253 122.820 0.006 0.000 1.933 17 A HA -0.084 4.234 4.320 -0.003 0.000 0.218 17 A C 2.384 179.981 177.584 0.022 0.000 1.175 17 A CA 1.947 53.995 52.037 0.019 0.000 0.628 17 A CB -1.165 17.865 19.000 0.050 0.000 0.814 17 A HN 0.546 nan 8.150 nan 0.000 0.444 18 G N -0.678 108.134 108.800 0.021 0.000 2.402 18 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.216 18 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.216 18 G C 1.725 176.647 174.900 0.037 0.000 1.162 18 G CA 0.944 46.063 45.100 0.030 0.000 0.777 18 G HN 0.563 nan 8.290 nan 0.000 0.539 19 R N -0.013 120.501 120.500 0.024 0.000 2.096 19 R HA 0.072 4.411 4.340 -0.003 0.000 0.235 19 R C 2.486 178.817 176.300 0.053 0.000 1.127 19 R CA 0.875 56.995 56.100 0.033 0.000 0.968 19 R CB -0.317 29.994 30.300 0.019 0.000 0.861 19 R HN 0.389 nan 8.270 nan 0.000 0.440 20 L N 0.171 121.421 121.223 0.043 0.000 2.017 20 L HA -0.126 4.213 4.340 -0.003 0.000 0.208 20 L C 2.756 179.671 176.870 0.076 0.000 1.073 20 L CA 1.361 56.233 54.840 0.054 0.000 0.745 20 L CB -0.651 41.420 42.059 0.019 0.000 0.894 20 L HN 0.308 nan 8.230 nan 0.000 0.432 21 A N 0.157 123.013 122.820 0.060 0.000 1.877 21 A HA -0.179 4.139 4.320 -0.003 0.000 0.216 21 A C 2.542 180.181 177.584 0.091 0.000 1.186 21 A CA 1.817 53.895 52.037 0.068 0.000 0.620 21 A CB -0.751 18.283 19.000 0.057 0.000 0.822 21 A HN 0.404 nan 8.150 nan 0.000 0.443 22 A N -0.442 122.436 122.820 0.096 0.000 1.933 22 A HA -0.198 4.121 4.320 -0.003 0.000 0.218 22 A C 2.017 179.664 177.584 0.106 0.000 1.175 22 A CA 1.853 53.956 52.037 0.110 0.000 0.628 22 A CB -0.559 18.508 19.000 0.113 0.000 0.814 22 A HN 0.684 nan 8.150 nan 0.000 0.444 23 E N -0.150 120.116 120.200 0.110 0.000 2.153 23 E HA -0.130 4.219 4.350 -0.003 0.000 0.194 23 E C 1.774 178.444 176.600 0.116 0.000 0.988 23 E CA 1.315 57.790 56.400 0.125 0.000 0.811 23 E CB -0.122 29.681 29.700 0.172 0.000 0.746 23 E HN 0.362 nan 8.360 nan 0.000 0.466 24 V N 1.166 121.165 119.914 0.141 0.000 2.343 24 V HA -0.260 3.859 4.120 -0.003 0.000 0.247 24 V C 2.394 178.525 176.094 0.062 0.000 1.051 24 V CA 1.438 63.802 62.300 0.106 0.000 1.036 24 V CB -0.431 31.468 31.823 0.127 0.000 0.654 24 V HN 0.354 nan 8.190 nan 0.000 0.451 25 L N -0.341 120.949 121.223 0.110 0.000 2.141 25 L HA -0.153 4.185 4.340 -0.003 0.000 0.209 25 L C 2.560 179.545 176.870 0.192 0.000 1.094 25 L CA 1.448 56.398 54.840 0.182 0.000 0.763 25 L CB -0.530 41.624 42.059 0.158 0.000 0.908 25 L HN 0.426 nan 8.230 nan 0.000 0.437 26 E N -0.364 119.905 120.200 0.115 0.000 2.046 26 E HA -0.218 4.130 4.350 -0.003 0.000 0.190 26 E C 2.201 178.839 176.600 0.062 0.000 0.982 26 E CA 0.917 57.375 56.400 0.096 0.000 0.800 26 E CB -0.160 29.581 29.700 0.068 0.000 0.756 26 E HN 0.322 nan 8.360 nan 0.000 0.449 27 M N 1.145 120.733 119.600 -0.021 0.000 2.117 27 M HA -0.135 4.344 4.480 -0.003 0.000 0.262 27 M C 2.165 178.488 176.300 0.038 0.000 1.065 27 M CA 1.363 56.601 55.300 -0.104 0.000 1.114 27 M CB -0.256 32.066 32.600 -0.464 0.000 1.361 27 M HN 0.135 nan 8.290 nan 0.000 0.408 28 I N 1.123 121.705 120.570 0.020 0.000 2.546 28 I HA -0.171 3.998 4.170 -0.003 0.000 0.255 28 I C 2.293 178.461 176.117 0.085 0.000 1.163 28 I CA 1.046 62.365 61.300 0.032 0.000 1.457 28 I CB -0.606 37.321 38.000 -0.121 0.000 1.092 28 I HN 0.354 nan 8.210 nan 0.000 0.434 29 E N 1.352 121.632 120.200 0.134 0.000 2.068 29 E HA -0.257 4.091 4.350 -0.003 0.000 0.207 29 E C -0.451 176.191 176.600 0.070 0.000 1.032 29 E CA 2.494 59.008 56.400 0.189 0.000 0.839 29 E CB -1.589 28.311 29.700 0.334 0.000 0.758 29 E HN 0.300 nan 8.360 nan 0.000 0.457 30 P HA -0.117 nan 4.420 nan 0.000 0.221 30 P C 0.725 177.945 177.300 -0.132 0.000 1.145 30 P CA 1.151 64.207 63.100 -0.073 0.000 0.795 30 P CB -0.294 31.307 31.700 -0.166 0.000 0.775 31 Y N -1.463 118.773 120.300 -0.107 0.000 2.420 31 Y HA -0.008 4.540 4.550 -0.002 0.000 0.292 31 Y C 1.182 176.995 175.900 -0.145 0.000 1.119 31 Y CA 0.163 58.192 58.100 -0.118 0.000 1.229 31 Y CB -0.769 37.613 38.460 -0.131 0.000 1.026 31 Y HN -0.342 nan 8.280 nan 0.000 0.554 32 V N 3.066 122.944 119.914 -0.060 0.000 2.356 32 V HA -0.003 4.116 4.120 -0.003 0.000 0.244 32 V C -0.049 176.008 176.094 -0.062 0.000 1.120 32 V CA 0.264 62.472 62.300 -0.154 0.000 1.181 32 V CB -1.361 30.221 31.823 -0.401 0.000 1.244 32 V HN 0.191 nan 8.190 nan 0.000 0.487 33 K N 5.096 125.475 120.400 -0.034 0.000 2.443 33 K HA 0.535 4.853 4.320 -0.003 0.000 0.251 33 K C -2.768 173.823 176.600 -0.014 0.000 0.972 33 K CA -2.092 54.184 56.287 -0.018 0.000 0.833 33 K CB 2.684 35.172 32.500 -0.020 0.000 1.317 33 K HN 0.153 nan 8.250 nan 0.000 0.441 34 P HA -0.055 nan 4.420 nan 0.000 0.265 34 P C 0.404 177.701 177.300 -0.006 0.000 1.193 34 P CA 0.877 63.974 63.100 -0.006 0.000 0.765 34 P CB 0.800 32.498 31.700 -0.002 0.000 0.823 35 G N 1.560 110.356 108.800 -0.006 0.000 2.284 35 G HA2 -0.229 3.730 3.960 -0.003 0.000 0.216 35 G HA3 -0.229 3.730 3.960 -0.003 0.000 0.216 35 G C 0.020 174.917 174.900 -0.005 0.000 1.009 35 G CA 0.015 45.112 45.100 -0.005 0.000 0.625 35 G HN 0.671 nan 8.290 nan 0.000 0.501 36 V N 2.725 122.635 119.914 -0.006 0.000 2.775 36 V HA 0.607 4.726 4.120 -0.003 0.000 0.299 36 V C 1.008 177.093 176.094 -0.016 0.000 1.062 36 V CA 0.672 62.969 62.300 -0.006 0.000 1.063 36 V CB 1.539 33.361 31.823 -0.001 0.000 0.994 36 V HN 1.333 nan 8.190 nan 0.000 0.483 37 S N 2.973 118.663 115.700 -0.018 0.000 2.617 37 S HA 0.261 4.730 4.470 -0.003 0.000 0.283 37 S C 1.169 175.748 174.600 -0.034 0.000 1.189 37 S CA 0.100 58.287 58.200 -0.022 0.000 1.036 37 S CB 1.446 64.635 63.200 -0.019 0.000 1.014 37 S HN 1.061 nan 8.310 nan 0.000 0.522 38 T N -0.514 114.021 114.554 -0.031 0.000 2.915 38 T HA 0.032 4.380 4.350 -0.003 0.000 0.269 38 T C 1.922 176.597 174.700 -0.041 0.000 1.071 38 T CA 1.085 63.162 62.100 -0.038 0.000 1.132 38 T CB -1.178 67.677 68.868 -0.021 0.000 0.878 38 T HN 0.835 nan 8.240 nan 0.000 0.479 39 G N 1.078 109.857 108.800 -0.035 0.000 2.422 39 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.218 39 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.218 39 G C 1.538 176.409 174.900 -0.049 0.000 1.140 39 G CA 0.887 45.963 45.100 -0.040 0.000 0.775 39 G HN 0.561 nan 8.290 nan 0.000 0.545 40 E N 0.388 120.558 120.200 -0.049 0.000 2.112 40 E HA 0.063 4.411 4.350 -0.003 0.000 0.190 40 E C 2.503 179.044 176.600 -0.098 0.000 0.979 40 E CA 0.411 56.776 56.400 -0.059 0.000 0.814 40 E CB -0.395 29.282 29.700 -0.039 0.000 0.762 40 E HN 0.409 nan 8.360 nan 0.000 0.460 41 L N 0.473 121.632 121.223 -0.106 0.000 2.046 41 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 41 L C 2.242 179.026 176.870 -0.143 0.000 1.077 41 L CA 1.782 56.526 54.840 -0.159 0.000 0.747 41 L CB -0.506 41.466 42.059 -0.145 0.000 0.896 41 L HN 0.246 nan 8.230 nan 0.000 0.432 42 D N -0.003 120.343 120.400 -0.090 0.000 2.104 42 D HA -0.209 4.430 4.640 -0.003 0.000 0.194 42 D C 2.326 178.585 176.300 -0.068 0.000 0.994 42 D CA 1.369 55.332 54.000 -0.062 0.000 0.830 42 D CB 0.115 40.890 40.800 -0.042 0.000 0.959 42 D HN 0.066 nan 8.370 nan 0.000 0.452 43 R N -0.278 120.178 120.500 -0.075 0.000 2.081 43 R HA -0.045 4.293 4.340 -0.003 0.000 0.235 43 R C 2.567 178.814 176.300 -0.088 0.000 1.131 43 R CA 1.171 57.230 56.100 -0.068 0.000 0.960 43 R CB -0.332 29.933 30.300 -0.058 0.000 0.856 43 R HN 0.363 nan 8.270 nan 0.000 0.436 44 I N 0.040 120.520 120.570 -0.151 0.000 2.163 44 I HA -0.375 3.794 4.170 -0.003 0.000 0.243 44 I C 2.465 178.485 176.117 -0.161 0.000 1.085 44 I CA 1.110 62.272 61.300 -0.231 0.000 1.347 44 I CB -0.354 37.341 38.000 -0.508 0.000 1.044 44 I HN 0.267 nan 8.210 nan 0.000 0.408 45 C N 0.278 119.494 119.300 -0.139 0.000 2.432 45 C HA -0.177 4.282 4.460 -0.003 0.000 0.277 45 C C 2.750 177.748 174.990 0.013 0.000 1.249 45 C CA 1.169 60.158 59.018 -0.050 0.000 1.725 45 C CB -1.447 26.268 27.740 -0.043 0.000 2.028 45 C HN 0.572 nan 8.230 nan 0.000 0.477 46 N N 0.754 119.445 118.700 -0.014 0.000 2.120 46 N HA -0.154 4.584 4.740 -0.003 0.000 0.188 46 N C 1.139 176.642 175.510 -0.013 0.000 1.024 46 N CA 1.516 54.560 53.050 -0.010 0.000 0.852 46 N CB -0.308 38.169 38.487 -0.018 0.000 1.003 46 N HN 0.477 nan 8.380 nan 0.000 0.424 47 D N -0.227 120.166 120.400 -0.012 0.000 2.117 47 D HA -0.166 4.472 4.640 -0.003 0.000 0.197 47 D C 1.639 177.939 176.300 -0.001 0.000 0.987 47 D CA 0.792 54.785 54.000 -0.012 0.000 0.829 47 D CB -0.492 40.304 40.800 -0.008 0.000 0.961 47 D HN 0.373 nan 8.370 nan 0.000 0.460 48 Y N 1.380 121.627 120.300 -0.089 0.000 2.163 48 Y HA -0.124 4.425 4.550 -0.003 0.000 0.288 48 Y C 2.248 178.093 175.900 -0.092 0.000 1.136 48 Y CA 1.105 59.154 58.100 -0.085 0.000 1.147 48 Y CB -0.397 38.019 38.460 -0.074 0.000 0.987 48 Y HN -0.102 nan 8.280 nan 0.000 0.509 49 I N -1.189 119.338 120.570 -0.073 0.000 2.127 49 I HA -0.337 3.832 4.170 -0.003 0.000 0.241 49 I C 2.174 178.177 176.117 -0.189 0.000 1.075 49 I CA 1.609 62.827 61.300 -0.136 0.000 1.334 49 I CB -0.629 37.352 38.000 -0.033 0.000 1.040 49 I HN 0.082 nan 8.210 nan 0.000 0.405 50 V N 0.929 120.763 119.914 -0.133 0.000 2.302 50 V HA -0.216 3.903 4.120 -0.003 0.000 0.243 50 V C 1.841 177.822 176.094 -0.189 0.000 1.036 50 V CA 2.217 64.448 62.300 -0.115 0.000 1.020 50 V CB -0.869 30.920 31.823 -0.057 0.000 0.657 50 V HN 0.453 nan 8.190 nan 0.000 0.453 51 N N -0.552 118.021 118.700 -0.212 0.000 2.333 51 N HA -0.070 4.669 4.740 -0.003 0.000 0.178 51 N C 1.689 176.892 175.510 -0.511 0.000 1.018 51 N CA 1.003 53.901 53.050 -0.253 0.000 0.882 51 N CB 0.149 38.564 38.487 -0.120 0.000 0.984 51 N HN 0.573 nan 8.380 nan 0.000 0.434 52 E N 0.631 120.501 120.200 -0.551 0.000 2.256 52 E HA 0.046 4.395 4.350 -0.003 0.000 0.198 52 E C 1.426 177.611 176.600 -0.692 0.000 0.908 52 E CA 0.303 56.331 56.400 -0.620 0.000 0.915 52 E CB 0.186 29.553 29.700 -0.555 0.000 0.890 52 E HN 0.293 nan 8.360 nan 0.000 0.484 53 Q N 0.093 119.492 119.800 -0.669 0.000 2.389 53 Q HA -0.012 4.326 4.340 -0.003 0.000 0.204 53 Q C -0.342 175.546 176.000 -0.188 0.000 0.944 53 Q CA 0.304 55.871 55.803 -0.393 0.000 0.908 53 Q CB 0.296 28.836 28.738 -0.330 0.000 1.002 53 Q HN 0.319 nan 8.270 nan 0.000 0.493 54 H N -1.554 117.428 119.070 -0.147 0.000 2.770 54 H HA -0.167 4.388 4.556 -0.003 0.000 0.309 54 H C -0.265 175.015 175.328 -0.080 0.000 1.206 54 H CA 0.822 56.814 56.048 -0.094 0.000 1.147 54 H CB -1.667 28.050 29.762 -0.075 0.000 1.422 54 H HN 0.409 nan 8.280 nan 0.000 0.420 55 A N -0.286 122.519 122.820 -0.024 0.000 2.548 55 A HA 0.914 5.233 4.320 -0.003 0.000 0.262 55 A C 0.298 177.855 177.584 -0.046 0.000 1.271 55 A CA 0.019 52.036 52.037 -0.033 0.000 0.839 55 A CB 1.905 20.875 19.000 -0.050 0.000 1.381 55 A HN 0.579 nan 8.150 nan 0.000 0.468 56 V N -2.794 117.085 119.914 -0.058 0.000 3.114 56 V HA 0.798 4.916 4.120 -0.003 0.000 0.308 56 V C -0.091 175.962 176.094 -0.068 0.000 1.168 56 V CA -0.180 62.088 62.300 -0.054 0.000 1.015 56 V CB 1.179 32.975 31.823 -0.045 0.000 1.050 56 V HN 1.378 nan 8.190 nan 0.000 0.433 57 S N 1.401 117.076 115.700 -0.042 0.000 2.548 57 S HA 0.626 5.094 4.470 -0.003 0.000 0.277 57 S C 1.162 175.729 174.600 -0.054 0.000 1.315 57 S CA 0.169 58.347 58.200 -0.037 0.000 1.050 57 S CB 1.169 64.376 63.200 0.011 0.000 0.918 57 S HN 1.838 nan 8.310 nan 0.000 0.497 58 A N 3.708 126.451 122.820 -0.128 0.000 2.132 58 A HA 0.113 4.432 4.320 -0.003 0.000 0.213 58 A C 2.028 179.638 177.584 0.042 0.000 1.154 58 A CA 0.497 52.424 52.037 -0.182 0.000 0.753 58 A CB -0.849 17.824 19.000 -0.545 0.000 0.826 58 A HN 0.920 nan 8.150 nan 0.000 0.469 59 C N -1.077 118.283 119.300 0.100 0.000 2.486 59 C HA 0.147 4.606 4.460 -0.003 0.000 0.279 59 C C 1.167 176.339 174.990 0.305 0.000 1.302 59 C CA -0.382 58.766 59.018 0.216 0.000 1.720 59 C CB -1.441 26.340 27.740 0.067 0.000 2.030 59 C HN 0.577 nan 8.230 nan 0.000 0.490 60 L N 2.071 123.424 121.223 0.216 0.000 2.654 60 L HA 0.381 4.719 4.340 -0.003 0.000 0.271 60 L C 1.173 178.148 176.870 0.175 0.000 1.169 60 L CA 1.552 56.493 54.840 0.168 0.000 0.947 60 L CB -0.615 41.491 42.059 0.080 0.000 1.232 60 L HN 0.600 nan 8.230 nan 0.000 0.486 61 G N 3.325 112.233 108.800 0.181 0.000 2.217 61 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.246 61 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.246 61 G C 0.145 175.209 174.900 0.274 0.000 0.990 61 G CA 0.178 45.387 45.100 0.181 0.000 0.627 61 G HN 0.813 nan 8.290 nan 0.000 0.522 62 Y N 2.953 123.386 120.300 0.221 0.000 2.713 62 Y HA 0.338 4.887 4.550 -0.001 0.000 0.341 62 Y C 1.484 177.602 175.900 0.364 0.000 1.167 62 Y CA 1.023 59.275 58.100 0.253 0.000 1.503 62 Y CB -0.929 37.651 38.460 0.201 0.000 1.199 62 Y HN 0.532 nan 8.280 nan 0.000 0.525 63 H N 3.684 122.585 119.070 -0.281 0.000 2.690 63 H HA -0.242 4.313 4.556 -0.001 0.000 0.309 63 H C 1.365 176.815 175.328 0.203 0.000 1.138 63 H CA 0.383 56.331 56.048 -0.167 0.000 1.142 63 H CB -1.244 28.276 29.762 -0.404 0.000 1.410 63 H HN 1.158 nan 8.280 nan 0.000 0.409 64 G N -0.705 108.279 108.800 0.307 0.000 2.176 64 G HA2 -0.378 3.580 3.960 -0.003 0.000 0.253 64 G HA3 -0.378 3.580 3.960 -0.003 0.000 0.253 64 G C -0.013 175.078 174.900 0.319 0.000 0.979 64 G CA 0.182 45.467 45.100 0.308 0.000 0.641 64 G HN 0.589 nan 8.290 nan 0.000 0.530 65 Y N 2.791 123.113 120.300 0.037 0.000 2.632 65 Y HA 0.355 4.903 4.550 -0.003 0.000 0.329 65 Y C -0.336 175.433 175.900 -0.219 0.000 1.174 65 Y CA -0.740 57.063 58.100 -0.494 0.000 1.469 65 Y CB 1.106 39.140 38.460 -0.711 0.000 1.242 65 Y HN 0.085 nan 8.280 nan 0.000 0.540 66 P HA -0.023 nan 4.420 nan 0.000 0.240 66 P C -0.319 176.713 177.300 -0.447 0.000 1.190 66 P CA 0.941 63.778 63.100 -0.439 0.000 0.781 66 P CB 0.687 32.193 31.700 -0.323 0.000 0.931 67 K N -0.747 119.199 120.400 -0.758 0.000 2.354 67 K HA 0.411 4.730 4.320 -0.003 0.000 0.238 67 K C 1.242 177.844 176.600 0.003 0.000 1.068 67 K CA -0.654 55.436 56.287 -0.327 0.000 0.925 67 K CB 0.613 32.930 32.500 -0.305 0.000 1.286 67 K HN -0.258 nan 8.250 nan 0.000 0.500 68 S N -0.350 115.383 115.700 0.056 0.000 2.456 68 S HA 0.046 4.514 4.470 -0.003 0.000 0.224 68 S C 0.799 175.475 174.600 0.128 0.000 1.035 68 S CA -0.106 58.149 58.200 0.091 0.000 0.940 68 S CB 0.208 63.425 63.200 0.029 0.000 0.799 68 S HN 0.481 nan 8.310 nan 0.000 0.508 69 V N -1.667 118.332 119.914 0.142 0.000 3.078 69 V HA 0.661 4.779 4.120 -0.003 0.000 0.311 69 V C -0.960 175.230 176.094 0.160 0.000 1.138 69 V CA -1.423 60.944 62.300 0.111 0.000 1.007 69 V CB 1.192 33.048 31.823 0.055 0.000 1.045 69 V HN 0.110 nan 8.190 nan 0.000 0.432 70 C N 3.026 122.379 119.300 0.087 0.000 2.295 70 C HA 0.724 5.182 4.460 -0.003 0.000 0.331 70 C C 0.100 175.140 174.990 0.085 0.000 1.280 70 C CA -0.340 58.739 59.018 0.103 0.000 1.746 70 C CB -0.454 27.303 27.740 0.029 0.000 2.328 70 C HN 0.745 nan 8.230 nan 0.000 0.521 71 I N 3.310 123.932 120.570 0.087 0.000 2.439 71 I HA 0.252 4.421 4.170 -0.003 0.000 0.283 71 I C -0.227 175.919 176.117 0.048 0.000 1.023 71 I CA 0.317 61.647 61.300 0.050 0.000 1.100 71 I CB 1.219 39.232 38.000 0.022 0.000 1.238 71 I HN 0.598 nan 8.210 nan 0.000 0.445 72 S N 7.127 122.847 115.700 0.033 0.000 2.437 72 S HA 0.640 5.108 4.470 -0.003 0.000 0.305 72 S C -0.282 174.321 174.600 0.004 0.000 1.109 72 S CA -0.509 57.701 58.200 0.017 0.000 1.099 72 S CB 1.581 64.777 63.200 -0.006 0.000 1.004 72 S HN 0.362 nan 8.310 nan 0.000 0.475 73 I N 3.413 123.985 120.570 0.004 0.000 2.404 73 I HA 0.329 4.497 4.170 -0.003 0.000 0.293 73 I C 0.581 176.692 176.117 -0.009 0.000 0.992 73 I CA -0.586 60.714 61.300 -0.001 0.000 1.149 73 I CB 1.239 39.241 38.000 0.003 0.000 1.315 73 I HN 0.596 nan 8.210 nan 0.000 0.446 74 N N 4.168 122.859 118.700 -0.015 0.000 1.866 74 N HA -0.324 4.415 4.740 -0.003 0.000 0.151 74 N C 1.331 176.823 175.510 -0.030 0.000 0.464 74 N CA 2.280 55.317 53.050 -0.021 0.000 1.302 74 N CB -0.711 37.769 38.487 -0.012 0.000 1.343 74 N HN 0.824 nan 8.380 nan 0.000 0.418 75 E N 2.361 122.548 120.200 -0.022 0.000 2.418 75 E HA 0.015 4.363 4.350 -0.003 0.000 0.197 75 E C 0.312 176.894 176.600 -0.029 0.000 1.026 75 E CA 0.403 56.788 56.400 -0.024 0.000 0.862 75 E CB -0.208 29.484 29.700 -0.013 0.000 0.799 75 E HN 0.365 nan 8.360 nan 0.000 0.518 76 V N 2.543 122.442 119.914 -0.025 0.000 2.479 76 V HA -0.061 4.058 4.120 -0.003 0.000 0.281 76 V C 1.680 177.738 176.094 -0.061 0.000 1.031 76 V CA -0.102 62.181 62.300 -0.028 0.000 1.038 76 V CB 1.316 33.136 31.823 -0.005 0.000 0.981 76 V HN 0.028 nan 8.190 nan 0.000 0.478 77 V N 4.299 124.155 119.914 -0.097 0.000 2.323 77 V HA -0.059 4.060 4.120 -0.003 0.000 0.244 77 V C 0.847 176.823 176.094 -0.196 0.000 1.041 77 V CA 1.673 63.883 62.300 -0.149 0.000 1.025 77 V CB -0.060 31.647 31.823 -0.194 0.000 0.656 77 V HN 1.106 nan 8.190 nan 0.000 0.451 78 C N -3.414 115.743 119.300 -0.239 0.000 3.259 78 C HA 0.519 4.977 4.460 -0.003 0.000 0.344 78 C C 0.354 175.288 174.990 -0.093 0.000 1.401 78 C CA -0.511 58.360 59.018 -0.245 0.000 1.219 78 C CB 0.731 28.167 27.740 -0.506 0.000 1.521 78 C HN 0.695 nan 8.230 nan 0.000 0.455 79 H N -0.715 118.349 119.070 -0.010 0.000 2.958 79 H HA -0.138 4.417 4.556 -0.002 0.000 0.274 79 H C 0.977 176.401 175.328 0.160 0.000 1.184 79 H CA 0.520 56.612 56.048 0.074 0.000 1.143 79 H CB -1.324 28.562 29.762 0.207 0.000 1.297 79 H HN 1.250 nan 8.280 nan 0.000 0.356 80 G N 0.890 109.815 108.800 0.207 0.000 2.380 80 G HA2 0.350 4.308 3.960 -0.003 0.000 0.242 80 G HA3 0.350 4.308 3.960 -0.003 0.000 0.242 80 G C 0.291 175.309 174.900 0.198 0.000 1.298 80 G CA -0.314 44.889 45.100 0.171 0.000 0.878 80 G HN 0.324 nan 8.290 nan 0.000 0.542 81 I N 3.664 124.332 120.570 0.163 0.000 2.325 81 I HA 0.162 4.330 4.170 -0.003 0.000 0.291 81 I C -1.877 174.256 176.117 0.027 0.000 1.019 81 I CA -1.828 59.521 61.300 0.082 0.000 1.302 81 I CB 1.861 39.866 38.000 0.008 0.000 1.401 81 I HN 0.256 nan 8.210 nan 0.000 0.485 82 P HA -0.000 nan 4.420 nan 0.000 0.265 82 P C -1.099 176.183 177.300 -0.029 0.000 1.187 82 P CA 0.265 63.358 63.100 -0.013 0.000 0.766 82 P CB 0.430 32.115 31.700 -0.024 0.000 0.820 83 D N 1.217 121.605 120.400 -0.020 0.000 2.936 83 D HA 0.111 4.750 4.640 -0.003 0.000 0.238 83 D C 0.248 176.537 176.300 -0.019 0.000 1.248 83 D CA -0.410 53.578 54.000 -0.019 0.000 0.903 83 D CB 0.809 41.605 40.800 -0.006 0.000 1.544 83 D HN 0.097 nan 8.370 nan 0.000 0.543 84 D N 2.468 122.856 120.400 -0.021 0.000 2.265 84 D HA -0.109 4.530 4.640 -0.003 0.000 0.208 84 D C 1.346 177.638 176.300 -0.013 0.000 0.977 84 D CA 1.032 55.021 54.000 -0.019 0.000 0.871 84 D CB 0.216 41.005 40.800 -0.018 0.000 0.925 84 D HN 0.476 nan 8.370 nan 0.000 0.485 85 A N -0.080 122.734 122.820 -0.010 0.000 2.267 85 A HA 0.033 4.351 4.320 -0.003 0.000 0.213 85 A C 1.149 178.731 177.584 -0.004 0.000 1.192 85 A CA -0.091 51.943 52.037 -0.006 0.000 0.851 85 A CB 0.181 19.179 19.000 -0.003 0.000 0.881 85 A HN -0.091 nan 8.150 nan 0.000 0.494 86 K N 1.463 121.859 120.400 -0.005 0.000 2.250 86 K HA 0.501 4.820 4.320 -0.003 0.000 0.280 86 K C -0.922 175.674 176.600 -0.008 0.000 1.098 86 K CA -0.089 56.196 56.287 -0.004 0.000 0.916 86 K CB -0.364 32.136 32.500 -0.001 0.000 1.209 86 K HN 0.334 nan 8.250 nan 0.000 0.461 87 L N 5.433 126.653 121.223 -0.006 0.000 2.307 87 L HA 0.431 4.769 4.340 -0.003 0.000 0.282 87 L C 0.104 176.970 176.870 -0.007 0.000 1.051 87 L CA -1.073 53.763 54.840 -0.008 0.000 0.804 87 L CB 0.920 42.976 42.059 -0.005 0.000 1.197 87 L HN 0.377 nan 8.230 nan 0.000 0.431 88 L N 3.437 124.653 121.223 -0.011 0.000 2.395 88 L HA 0.406 4.744 4.340 -0.003 0.000 0.269 88 L C 0.160 177.027 176.870 -0.005 0.000 1.133 88 L CA -0.230 54.604 54.840 -0.010 0.000 0.812 88 L CB 0.900 42.948 42.059 -0.018 0.000 1.125 88 L HN 0.697 nan 8.230 nan 0.000 0.452 89 K N -0.220 120.179 120.400 -0.001 0.000 2.466 89 K HA 0.388 4.707 4.320 -0.003 0.000 0.260 89 K C -1.271 175.332 176.600 0.004 0.000 1.011 89 K CA -1.057 55.231 56.287 0.001 0.000 0.871 89 K CB 1.395 33.896 32.500 0.002 0.000 1.404 89 K HN 0.250 nan 8.250 nan 0.000 0.450 90 D N -0.169 120.235 120.400 0.005 0.000 2.586 90 D HA 0.164 4.803 4.640 -0.003 0.000 0.234 90 D C 1.102 177.408 176.300 0.009 0.000 1.132 90 D CA 2.793 56.797 54.000 0.008 0.000 0.860 90 D CB 0.192 40.996 40.800 0.007 0.000 1.159 90 D HN 0.801 nan 8.370 nan 0.000 0.490 91 G N 3.115 111.923 108.800 0.013 0.000 2.241 91 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.244 91 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.244 91 G C 0.085 174.993 174.900 0.013 0.000 0.998 91 G CA 0.054 45.162 45.100 0.013 0.000 0.621 91 G HN 0.614 nan 8.290 nan 0.000 0.519 92 D N 1.198 121.605 120.400 0.013 0.000 2.443 92 D HA 0.419 5.058 4.640 -0.003 0.000 0.239 92 D C 1.178 177.489 176.300 0.020 0.000 1.136 92 D CA 0.611 54.617 54.000 0.011 0.000 0.879 92 D CB 0.784 41.589 40.800 0.009 0.000 1.195 92 D HN 0.807 nan 8.370 nan 0.000 0.443 93 I N -1.151 119.426 120.570 0.011 0.000 2.354 93 I HA 0.512 4.680 4.170 -0.003 0.000 0.292 93 I C -0.779 175.348 176.117 0.018 0.000 0.989 93 I CA -0.843 60.466 61.300 0.014 0.000 1.188 93 I CB 1.516 39.508 38.000 -0.014 0.000 1.342 93 I HN -0.138 nan 8.210 nan 0.000 0.457 94 V N 5.683 125.633 119.914 0.060 0.000 2.604 94 V HA 0.440 4.559 4.120 -0.003 0.000 0.305 94 V C -0.320 175.846 176.094 0.119 0.000 1.043 94 V CA -0.591 61.754 62.300 0.074 0.000 0.888 94 V CB 1.710 33.575 31.823 0.070 0.000 0.995 94 V HN 0.875 nan 8.190 nan 0.000 0.429 95 N N 4.350 123.079 118.700 0.048 0.000 2.372 95 N HA 0.537 5.275 4.740 -0.003 0.000 0.291 95 N C -1.401 174.156 175.510 0.079 0.000 1.024 95 N CA -0.404 52.656 53.050 0.017 0.000 0.873 95 N CB 1.744 40.181 38.487 -0.082 0.000 1.206 95 N HN 0.660 nan 8.380 nan 0.000 0.486 96 I N 2.147 122.810 120.570 0.155 0.000 2.382 96 I HA 0.160 4.329 4.170 -0.003 0.000 0.286 96 I C -0.558 175.613 176.117 0.090 0.000 1.002 96 I CA -0.820 60.559 61.300 0.133 0.000 1.135 96 I CB 1.603 39.715 38.000 0.188 0.000 1.288 96 I HN 0.486 nan 8.210 nan 0.000 0.448 97 D N 6.288 126.725 120.400 0.062 0.000 2.233 97 D HA 0.509 5.148 4.640 -0.003 0.000 0.240 97 D C -1.144 175.194 176.300 0.064 0.000 1.074 97 D CA -0.207 53.827 54.000 0.058 0.000 0.838 97 D CB 1.592 42.431 40.800 0.065 0.000 1.124 97 D HN 0.112 nan 8.370 nan 0.000 0.475 98 V N 3.416 123.371 119.914 0.068 0.000 2.540 98 V HA 0.574 4.692 4.120 -0.003 0.000 0.302 98 V C -0.223 175.903 176.094 0.054 0.000 1.035 98 V CA -0.647 61.689 62.300 0.060 0.000 0.873 98 V CB 2.107 33.967 31.823 0.062 0.000 0.992 98 V HN 0.714 nan 8.190 nan 0.000 0.428 99 T N 3.770 118.336 114.554 0.020 0.000 2.937 99 T HA 0.600 4.948 4.350 -0.003 0.000 0.297 99 T C -0.634 173.998 174.700 -0.113 0.000 0.991 99 T CA -0.383 61.685 62.100 -0.054 0.000 0.990 99 T CB 1.678 70.459 68.868 -0.145 0.000 0.991 99 T HN 0.326 nan 8.240 nan 0.000 0.440 100 V N 4.165 124.014 119.914 -0.107 0.000 2.769 100 V HA 0.615 4.733 4.120 -0.003 0.000 0.312 100 V C -0.420 175.543 176.094 -0.217 0.000 1.058 100 V CA -0.934 61.292 62.300 -0.124 0.000 0.952 100 V CB 2.010 33.800 31.823 -0.055 0.000 1.019 100 V HN 0.791 nan 8.190 nan 0.000 0.445 101 I N 3.633 124.054 120.570 -0.249 0.000 2.418 101 I HA 0.565 4.733 4.170 -0.003 0.000 0.287 101 I C -0.655 175.367 176.117 -0.158 0.000 1.008 101 I CA -0.676 60.423 61.300 -0.335 0.000 1.104 101 I CB 1.836 39.571 38.000 -0.442 0.000 1.264 101 I HN 0.431 nan 8.210 nan 0.000 0.438 102 K N 4.872 125.220 120.400 -0.087 0.000 2.535 102 K HA 0.298 4.617 4.320 -0.003 0.000 0.250 102 K C -0.486 176.136 176.600 0.037 0.000 0.948 102 K CA -0.358 55.916 56.287 -0.022 0.000 0.796 102 K CB 0.988 33.483 32.500 -0.008 0.000 1.216 102 K HN 0.485 nan 8.250 nan 0.000 0.432 103 D N 3.563 123.982 120.400 0.032 0.000 2.772 103 D HA -0.182 4.456 4.640 -0.003 0.000 0.233 103 D C 0.688 177.068 176.300 0.133 0.000 1.143 103 D CA 2.602 56.646 54.000 0.075 0.000 0.700 103 D CB -1.080 39.773 40.800 0.088 0.000 1.076 103 D HN 1.028 nan 8.370 nan 0.000 0.430 104 G N -1.927 106.885 108.800 0.020 0.000 2.199 104 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.254 104 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.254 104 G C 0.281 175.010 174.900 -0.285 0.000 0.982 104 G CA 0.286 45.321 45.100 -0.108 0.000 0.632 104 G HN 0.463 nan 8.290 nan 0.000 0.529 105 F N 0.512 120.434 119.950 -0.047 0.000 2.522 105 F HA 0.746 5.272 4.527 -0.002 0.000 0.324 105 F C 0.681 176.431 175.800 -0.083 0.000 1.077 105 F CA -1.012 56.987 58.000 -0.001 0.000 0.944 105 F CB 1.433 40.445 39.000 0.020 0.000 1.175 105 F HN 0.044 nan 8.300 nan 0.000 0.468 106 H N -0.106 119.016 119.070 0.086 0.000 2.482 106 H HA 0.634 5.188 4.556 -0.003 0.000 0.344 106 H C 0.150 175.485 175.328 0.012 0.000 1.151 106 H CA -0.738 55.285 56.048 -0.042 0.000 1.300 106 H CB 1.319 30.985 29.762 -0.160 0.000 1.494 106 H HN 0.729 nan 8.280 nan 0.000 0.542 107 G N 1.127 109.977 108.800 0.082 0.000 2.737 107 G HA2 0.365 4.323 3.960 -0.003 0.000 0.290 107 G HA3 0.365 4.323 3.960 -0.003 0.000 0.290 107 G C -1.428 173.505 174.900 0.054 0.000 1.482 107 G CA -0.479 44.661 45.100 0.066 0.000 1.017 107 G HN 0.566 nan 8.290 nan 0.000 0.529 108 D N 0.778 121.229 120.400 0.084 0.000 2.502 108 D HA 0.723 5.361 4.640 -0.003 0.000 0.249 108 D C -0.367 175.996 176.300 0.105 0.000 1.092 108 D CA -0.143 53.922 54.000 0.108 0.000 0.839 108 D CB 2.246 43.160 40.800 0.190 0.000 1.264 108 D HN 0.373 nan 8.370 nan 0.000 0.511 109 T N 0.911 115.519 114.554 0.090 0.000 2.840 109 T HA 0.700 5.048 4.350 -0.003 0.000 0.317 109 T C -1.696 173.018 174.700 0.024 0.000 1.401 109 T CA -0.397 61.737 62.100 0.057 0.000 1.028 109 T CB 0.893 69.811 68.868 0.083 0.000 1.317 109 T HN 0.451 nan 8.240 nan 0.000 0.495 110 S N 1.863 117.536 115.700 -0.044 0.000 2.565 110 S HA 0.860 5.329 4.470 -0.003 0.000 0.269 110 S C -1.542 172.932 174.600 -0.211 0.000 1.153 110 S CA -0.914 57.241 58.200 -0.076 0.000 0.835 110 S CB 1.919 65.088 63.200 -0.052 0.000 1.122 110 S HN 1.162 nan 8.310 nan 0.000 0.462 111 K N 0.294 120.494 120.400 -0.333 0.000 2.548 111 K HA 0.670 4.989 4.320 -0.003 0.000 0.282 111 K C -1.219 174.874 176.600 -0.845 0.000 1.006 111 K CA -1.146 54.708 56.287 -0.722 0.000 0.892 111 K CB 1.184 33.378 32.500 -0.509 0.000 1.499 111 K HN 0.478 nan 8.250 nan 0.000 0.433 112 M N 1.326 120.230 119.600 -1.161 0.000 2.409 112 M HA 0.486 4.965 4.480 -0.003 0.000 0.329 112 M C -1.113 174.854 176.300 -0.555 0.000 1.180 112 M CA -0.408 54.512 55.300 -0.633 0.000 1.053 112 M CB 0.348 32.651 32.600 -0.495 0.000 1.586 112 M HN 0.619 nan 8.290 nan 0.000 0.461 113 F N 1.650 121.536 119.950 -0.107 0.000 2.565 113 F HA 0.600 5.125 4.527 -0.003 0.000 0.313 113 F C -0.220 175.561 175.800 -0.031 0.000 1.091 113 F CA -0.649 57.325 58.000 -0.043 0.000 0.915 113 F CB 1.463 40.444 39.000 -0.033 0.000 1.208 113 F HN 0.340 nan 8.300 nan 0.000 0.453 114 I N 3.405 124.075 120.570 0.168 0.000 2.362 114 I HA 0.384 4.552 4.170 -0.003 0.000 0.289 114 I C -0.777 175.392 176.117 0.087 0.000 0.994 114 I CA -1.055 60.302 61.300 0.095 0.000 1.158 114 I CB 1.656 39.691 38.000 0.059 0.000 1.315 114 I HN 0.211 nan 8.210 nan 0.000 0.451 115 V N 6.359 126.309 119.914 0.059 0.000 2.488 115 V HA 0.493 4.611 4.120 -0.003 0.000 0.277 115 V C 1.087 177.197 176.094 0.027 0.000 1.046 115 V CA 0.379 62.701 62.300 0.037 0.000 0.986 115 V CB 0.293 32.128 31.823 0.019 0.000 0.989 115 V HN 1.120 nan 8.190 nan 0.000 0.475 116 G N 4.630 113.444 108.800 0.023 0.000 2.582 116 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.288 116 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.288 116 G C 0.185 175.097 174.900 0.020 0.000 1.247 116 G CA 0.571 45.681 45.100 0.017 0.000 0.972 116 G HN 0.959 nan 8.290 nan 0.000 0.557 117 K N 2.942 123.351 120.400 0.016 0.000 2.378 117 K HA 0.369 4.687 4.320 -0.003 0.000 0.288 117 K C -1.736 174.875 176.600 0.019 0.000 1.057 117 K CA -0.918 55.379 56.287 0.016 0.000 0.971 117 K CB 0.704 33.212 32.500 0.013 0.000 0.975 117 K HN 0.384 nan 8.250 nan 0.000 0.475 118 P HA 0.023 nan 4.420 nan 0.000 0.275 118 P C -0.603 176.709 177.300 0.020 0.000 1.228 118 P CA -0.377 62.736 63.100 0.023 0.000 0.786 118 P CB 1.070 32.786 31.700 0.027 0.000 0.927 119 T N -0.698 113.868 114.554 0.019 0.000 2.874 119 T HA 0.247 4.595 4.350 -0.003 0.000 0.281 119 T C 1.648 176.363 174.700 0.024 0.000 0.994 119 T CA -0.821 61.291 62.100 0.019 0.000 1.015 119 T CB 0.365 69.243 68.868 0.017 0.000 1.028 119 T HN 0.131 nan 8.240 nan 0.000 0.523 120 I N 0.510 121.096 120.570 0.027 0.000 2.179 120 I HA -0.119 4.050 4.170 -0.003 0.000 0.242 120 I C 2.413 178.558 176.117 0.047 0.000 1.088 120 I CA 1.470 62.790 61.300 0.034 0.000 1.357 120 I CB -1.122 36.898 38.000 0.032 0.000 1.051 120 I HN 0.631 nan 8.210 nan 0.000 0.409 121 M N 0.384 120.013 119.600 0.048 0.000 2.229 121 M HA -0.043 4.435 4.480 -0.003 0.000 0.264 121 M C 2.350 178.667 176.300 0.029 0.000 1.063 121 M CA 1.378 56.717 55.300 0.065 0.000 1.114 121 M CB -1.890 30.747 32.600 0.062 0.000 1.387 121 M HN 0.243 nan 8.290 nan 0.000 0.420 122 G N -0.329 108.479 108.800 0.013 0.000 2.418 122 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.217 122 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.217 122 G C 1.573 176.475 174.900 0.004 0.000 1.158 122 G CA 0.677 45.775 45.100 -0.005 0.000 0.771 122 G HN 0.446 nan 8.290 nan 0.000 0.545 123 E N 0.761 120.974 120.200 0.023 0.000 2.047 123 E HA -0.128 4.220 4.350 -0.003 0.000 0.191 123 E C 2.482 179.107 176.600 0.042 0.000 0.987 123 E CA 0.875 57.294 56.400 0.031 0.000 0.799 123 E CB -0.236 29.484 29.700 0.033 0.000 0.752 123 E HN 0.452 nan 8.360 nan 0.000 0.449 124 R N 0.164 120.703 120.500 0.066 0.000 2.073 124 R HA -0.150 4.188 4.340 -0.003 0.000 0.234 124 R C 2.685 179.057 176.300 0.120 0.000 1.134 124 R CA 1.359 57.531 56.100 0.121 0.000 0.952 124 R CB -0.382 30.029 30.300 0.185 0.000 0.850 124 R HN 0.192 nan 8.270 nan 0.000 0.433 125 L N 0.551 121.761 121.223 -0.022 0.000 2.046 125 L HA -0.187 4.152 4.340 -0.003 0.000 0.208 125 L C 2.122 178.911 176.870 -0.135 0.000 1.077 125 L CA 1.731 56.376 54.840 -0.325 0.000 0.747 125 L CB -0.582 41.204 42.059 -0.455 0.000 0.896 125 L HN 0.305 nan 8.230 nan 0.000 0.432 126 C N -0.720 118.562 119.300 -0.029 0.000 2.446 126 C HA -0.087 4.371 4.460 -0.003 0.000 0.277 126 C C 2.864 177.896 174.990 0.071 0.000 1.275 126 C CA 0.884 59.953 59.018 0.086 0.000 1.727 126 C CB -0.981 26.815 27.740 0.093 0.000 2.010 126 C HN 0.570 nan 8.230 nan 0.000 0.486 127 R N 0.906 121.419 120.500 0.022 0.000 2.070 127 R HA -0.109 4.229 4.340 -0.003 0.000 0.233 127 R C 2.026 178.314 176.300 -0.020 0.000 1.137 127 R CA 1.644 57.727 56.100 -0.028 0.000 0.945 127 R CB -0.244 30.067 30.300 0.019 0.000 0.845 127 R HN 0.342 nan 8.270 nan 0.000 0.430 128 I N 0.761 121.393 120.570 0.103 0.000 2.286 128 I HA -0.209 3.960 4.170 -0.003 0.000 0.248 128 I C 2.091 178.333 176.117 0.209 0.000 1.115 128 I CA 1.509 62.955 61.300 0.243 0.000 1.392 128 I CB -1.379 36.828 38.000 0.344 0.000 1.065 128 I HN 0.260 nan 8.210 nan 0.000 0.418 129 T N 0.252 114.850 114.554 0.073 0.000 2.746 129 T HA -0.240 4.108 4.350 -0.003 0.000 0.267 129 T C 1.873 176.493 174.700 -0.133 0.000 1.039 129 T CA 1.444 63.573 62.100 0.049 0.000 1.142 129 T CB -0.188 68.746 68.868 0.110 0.000 0.866 129 T HN 0.396 nan 8.240 nan 0.000 0.444 130 Q N 0.654 120.161 119.800 -0.488 0.000 2.119 130 Q HA -0.122 4.216 4.340 -0.003 0.000 0.201 130 Q C 2.101 177.679 176.000 -0.703 0.000 0.972 130 Q CA 1.315 56.511 55.803 -1.010 0.000 0.847 130 Q CB -0.015 27.830 28.738 -1.488 0.000 0.903 130 Q HN 0.585 nan 8.270 nan 0.000 0.433 131 E N -0.062 119.892 120.200 -0.410 0.000 2.150 131 E HA -0.160 4.189 4.350 -0.003 0.000 0.193 131 E C 2.088 178.482 176.600 -0.344 0.000 0.985 131 E CA 1.236 57.452 56.400 -0.308 0.000 0.814 131 E CB 0.046 29.692 29.700 -0.090 0.000 0.752 131 E HN 0.450 nan 8.360 nan 0.000 0.466 132 S N 0.906 116.517 115.700 -0.149 0.000 2.383 132 S HA -0.141 4.328 4.470 -0.003 0.000 0.227 132 S C 2.056 176.633 174.600 -0.038 0.000 1.026 132 S CA 0.679 58.834 58.200 -0.075 0.000 0.981 132 S CB -0.217 63.104 63.200 0.202 0.000 0.818 132 S HN 0.196 nan 8.310 nan 0.000 0.472 133 L N 0.425 121.631 121.223 -0.028 0.000 2.056 133 L HA 0.102 4.440 4.340 -0.003 0.000 0.207 133 L C 2.251 179.234 176.870 0.190 0.000 1.078 133 L CA 1.679 56.567 54.840 0.079 0.000 0.749 133 L CB -1.231 40.871 42.059 0.072 0.000 0.901 133 L HN 0.207 nan 8.230 nan 0.000 0.433 134 Y N -0.388 119.857 120.300 -0.091 0.000 2.128 134 Y HA -0.221 4.328 4.550 -0.003 0.000 0.284 134 Y C 2.517 178.359 175.900 -0.097 0.000 1.154 134 Y CA 1.468 59.516 58.100 -0.086 0.000 1.149 134 Y CB -1.128 37.258 38.460 -0.122 0.000 0.976 134 Y HN 0.298 nan 8.280 nan 0.000 0.505 135 L N 0.292 121.513 121.223 -0.003 0.000 2.042 135 L HA -0.149 4.189 4.340 -0.003 0.000 0.210 135 L C 2.305 179.175 176.870 -0.000 0.000 1.076 135 L CA 2.151 56.943 54.840 -0.080 0.000 0.749 135 L CB -0.988 40.915 42.059 -0.261 0.000 0.893 135 L HN 0.088 nan 8.230 nan 0.000 0.432 136 A N -0.459 122.385 122.820 0.039 0.000 1.898 136 A HA -0.118 4.200 4.320 -0.003 0.000 0.216 136 A C 2.254 179.896 177.584 0.097 0.000 1.181 136 A CA 1.826 53.914 52.037 0.086 0.000 0.620 136 A CB -0.901 18.178 19.000 0.132 0.000 0.819 136 A HN 0.510 nan 8.150 nan 0.000 0.442 137 L N -1.007 120.271 121.223 0.092 0.000 2.131 137 L HA -0.156 4.182 4.340 -0.003 0.000 0.210 137 L C 2.657 179.554 176.870 0.045 0.000 1.092 137 L CA 1.167 56.043 54.840 0.059 0.000 0.759 137 L CB -0.393 41.676 42.059 0.017 0.000 0.903 137 L HN 0.342 nan 8.230 nan 0.000 0.435 138 R N -0.600 119.923 120.500 0.037 0.000 2.280 138 R HA -0.017 4.321 4.340 -0.003 0.000 0.207 138 R C 1.953 178.363 176.300 0.182 0.000 1.043 138 R CA 0.768 56.906 56.100 0.064 0.000 1.006 138 R CB -0.043 30.260 30.300 0.005 0.000 0.885 138 R HN 0.434 nan 8.270 nan 0.000 0.467 139 M N -0.065 119.607 119.600 0.120 0.000 2.516 139 M HA 0.059 4.537 4.480 -0.003 0.000 0.259 139 M C 0.332 176.633 176.300 0.002 0.000 1.146 139 M CA 0.228 55.582 55.300 0.089 0.000 1.122 139 M CB 0.685 33.321 32.600 0.059 0.000 1.341 139 M HN -0.210 nan 8.290 nan 0.000 0.478 140 V N 4.213 124.152 119.914 0.041 0.000 2.509 140 V HA -0.018 4.100 4.120 -0.003 0.000 0.297 140 V C 0.053 176.084 176.094 -0.106 0.000 1.014 140 V CA 0.606 62.921 62.300 0.025 0.000 1.127 140 V CB -1.051 30.819 31.823 0.078 0.000 0.925 140 V HN 0.439 nan 8.190 nan 0.000 0.480 141 K N 4.346 124.672 120.400 -0.124 0.000 2.675 141 K HA 0.453 4.771 4.320 -0.003 0.000 0.280 141 K C -3.435 173.109 176.600 -0.093 0.000 0.993 141 K CA -1.877 54.300 56.287 -0.183 0.000 0.863 141 K CB 1.413 33.632 32.500 -0.469 0.000 1.438 141 K HN 0.194 nan 8.250 nan 0.000 0.389 142 P HA 0.013 nan 4.420 nan 0.000 0.264 142 P C 0.669 177.946 177.300 -0.038 0.000 1.183 142 P CA 1.958 65.040 63.100 -0.029 0.000 0.763 142 P CB 0.628 32.316 31.700 -0.021 0.000 0.807 143 G N 2.403 111.189 108.800 -0.024 0.000 2.284 143 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.230 143 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.230 143 G C 0.171 175.054 174.900 -0.029 0.000 1.021 143 G CA -0.157 44.928 45.100 -0.025 0.000 0.619 143 G HN 0.592 nan 8.290 nan 0.000 0.510 144 I N 2.101 122.648 120.570 -0.038 0.000 2.575 144 I HA 0.451 4.619 4.170 -0.003 0.000 0.285 144 I C 0.364 176.463 176.117 -0.030 0.000 1.085 144 I CA -1.081 60.198 61.300 -0.035 0.000 1.403 144 I CB 0.856 38.828 38.000 -0.045 0.000 1.409 144 I HN 0.242 nan 8.210 nan 0.000 0.557 145 N N 6.117 124.797 118.700 -0.033 0.000 2.479 145 N HA 0.158 4.897 4.740 -0.003 0.000 0.285 145 N C 0.912 176.384 175.510 -0.063 0.000 1.075 145 N CA -0.230 52.793 53.050 -0.046 0.000 0.967 145 N CB 1.249 39.712 38.487 -0.041 0.000 1.137 145 N HN 0.724 nan 8.380 nan 0.000 0.472 146 L N 2.745 123.907 121.223 -0.102 0.000 2.129 146 L HA -0.182 4.156 4.340 -0.003 0.000 0.212 146 L C 2.504 179.303 176.870 -0.119 0.000 1.087 146 L CA 1.171 55.923 54.840 -0.146 0.000 0.757 146 L CB -0.200 41.718 42.059 -0.234 0.000 0.896 146 L HN 0.625 nan 8.230 nan 0.000 0.434 147 R N 0.429 120.867 120.500 -0.103 0.000 2.120 147 R HA -0.194 4.144 4.340 -0.003 0.000 0.234 147 R C 1.990 178.258 176.300 -0.054 0.000 1.123 147 R CA 1.520 57.565 56.100 -0.093 0.000 0.975 147 R CB -0.033 30.221 30.300 -0.076 0.000 0.866 147 R HN 0.473 nan 8.270 nan 0.000 0.446 148 E N 0.231 120.410 120.200 -0.035 0.000 2.072 148 E HA -0.182 4.166 4.350 -0.003 0.000 0.191 148 E C 2.046 178.651 176.600 0.008 0.000 0.985 148 E CA 1.428 57.823 56.400 -0.008 0.000 0.801 148 E CB -0.106 29.590 29.700 -0.005 0.000 0.750 148 E HN 0.425 nan 8.360 nan 0.000 0.452 149 I N 1.024 121.594 120.570 0.000 0.000 2.226 149 I HA -0.168 4.000 4.170 -0.003 0.000 0.245 149 I C 2.567 178.710 176.117 0.043 0.000 1.100 149 I CA 1.194 62.511 61.300 0.029 0.000 1.374 149 I CB -0.511 37.508 38.000 0.031 0.000 1.057 149 I HN 0.154 nan 8.210 nan 0.000 0.413 150 G N 0.436 109.234 108.800 -0.003 0.000 2.408 150 G HA2 -0.186 3.773 3.960 -0.003 0.000 0.217 150 G HA3 -0.186 3.773 3.960 -0.003 0.000 0.217 150 G C 1.871 176.808 174.900 0.062 0.000 1.150 150 G CA 0.755 45.858 45.100 0.005 0.000 0.776 150 G HN 0.478 nan 8.290 nan 0.000 0.542 151 A N 1.152 123.996 122.820 0.040 0.000 1.933 151 A HA 0.289 4.608 4.320 -0.003 0.000 0.218 151 A C 2.783 180.426 177.584 0.098 0.000 1.175 151 A CA 2.174 54.253 52.037 0.070 0.000 0.628 151 A CB -0.688 18.338 19.000 0.044 0.000 0.814 151 A HN 0.717 nan 8.150 nan 0.000 0.444 152 A N -0.154 122.720 122.820 0.090 0.000 1.930 152 A HA -0.016 4.302 4.320 -0.003 0.000 0.217 152 A C 2.105 179.782 177.584 0.154 0.000 1.175 152 A CA 1.383 53.484 52.037 0.106 0.000 0.627 152 A CB -0.548 18.497 19.000 0.075 0.000 0.815 152 A HN 0.485 nan 8.150 nan 0.000 0.443 153 I N -0.557 120.108 120.570 0.159 0.000 2.179 153 I HA -0.316 3.853 4.170 -0.003 0.000 0.242 153 I C 2.829 179.096 176.117 0.250 0.000 1.088 153 I CA 1.894 63.318 61.300 0.207 0.000 1.357 153 I CB -0.352 37.778 38.000 0.217 0.000 1.051 153 I HN 0.549 nan 8.210 nan 0.000 0.409 154 Q N 1.561 121.493 119.800 0.220 0.000 2.050 154 Q HA -0.288 4.050 4.340 -0.003 0.000 0.202 154 Q C 2.276 178.376 176.000 0.166 0.000 0.980 154 Q CA 1.896 57.821 55.803 0.203 0.000 0.840 154 Q CB -0.084 28.781 28.738 0.212 0.000 0.898 154 Q HN 0.348 nan 8.270 nan 0.000 0.424 155 K N -0.441 120.055 120.400 0.160 0.000 2.032 155 K HA -0.209 4.110 4.320 -0.003 0.000 0.209 155 K C 1.947 178.633 176.600 0.143 0.000 1.048 155 K CA 1.549 57.913 56.287 0.129 0.000 0.927 155 K CB -0.371 32.203 32.500 0.123 0.000 0.712 155 K HN 0.262 nan 8.250 nan 0.000 0.441 156 F N 1.271 121.255 119.950 0.057 0.000 2.075 156 F HA -0.216 4.309 4.527 -0.003 0.000 0.297 156 F C 1.927 177.760 175.800 0.055 0.000 1.113 156 F CA 1.440 59.470 58.000 0.050 0.000 1.218 156 F CB -0.555 38.480 39.000 0.058 0.000 0.984 156 F HN -0.190 nan 8.300 nan 0.000 0.472 157 V N 0.887 120.872 119.914 0.120 0.000 2.252 157 V HA -0.342 3.776 4.120 -0.003 0.000 0.249 157 V C 2.284 178.359 176.094 -0.033 0.000 1.056 157 V CA 2.505 64.842 62.300 0.062 0.000 1.022 157 V CB -0.793 31.154 31.823 0.205 0.000 0.641 157 V HN 0.396 nan 8.190 nan 0.000 0.445 158 E N 0.078 120.278 120.200 0.000 0.000 2.204 158 E HA -0.144 4.204 4.350 -0.003 0.000 0.194 158 E C 2.239 178.768 176.600 -0.119 0.000 0.989 158 E CA 1.072 57.452 56.400 -0.033 0.000 0.824 158 E CB -0.301 29.404 29.700 0.009 0.000 0.756 158 E HN 0.621 nan 8.360 nan 0.000 0.477 159 A N 1.548 124.276 122.820 -0.153 0.000 2.019 159 A HA -0.161 4.157 4.320 -0.003 0.000 0.219 159 A C 1.796 179.204 177.584 -0.292 0.000 1.164 159 A CA 1.046 52.970 52.037 -0.189 0.000 0.644 159 A CB -0.054 18.840 19.000 -0.178 0.000 0.805 159 A HN 0.024 nan 8.150 nan 0.000 0.449 160 E N -1.128 118.823 120.200 -0.416 0.000 2.489 160 E HA 0.188 4.537 4.350 -0.003 0.000 0.193 160 E C 1.156 177.296 176.600 -0.767 0.000 1.057 160 E CA 0.610 56.673 56.400 -0.561 0.000 0.866 160 E CB -0.175 29.166 29.700 -0.598 0.000 0.916 160 E HN 0.768 nan 8.360 nan 0.000 0.500 161 G N 0.955 109.456 108.800 -0.497 0.000 2.143 161 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.249 161 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.249 161 G C 0.016 174.710 174.900 -0.342 0.000 0.981 161 G CA 0.155 45.004 45.100 -0.419 0.000 0.665 161 G HN 0.140 nan 8.290 nan 0.000 0.528 162 F N 0.994 120.911 119.950 -0.056 0.000 2.525 162 F HA 0.843 5.369 4.527 -0.002 0.000 0.346 162 F C 0.897 176.686 175.800 -0.018 0.000 1.072 162 F CA -1.137 56.843 58.000 -0.033 0.000 1.033 162 F CB 1.490 40.471 39.000 -0.030 0.000 1.324 162 F HN 0.351 nan 8.300 nan 0.000 0.491 163 S N -0.623 115.210 115.700 0.222 0.000 2.599 163 S HA 0.814 5.282 4.470 -0.003 0.000 0.294 163 S C -1.428 173.234 174.600 0.103 0.000 1.094 163 S CA -0.819 57.452 58.200 0.117 0.000 0.931 163 S CB 1.608 64.852 63.200 0.073 0.000 1.093 163 S HN 0.319 nan 8.310 nan 0.000 0.488 164 V N 2.360 122.328 119.914 0.089 0.000 2.370 164 V HA 0.326 4.445 4.120 -0.003 0.000 0.279 164 V C 0.008 176.150 176.094 0.079 0.000 1.029 164 V CA -0.808 61.557 62.300 0.109 0.000 0.870 164 V CB 1.348 33.274 31.823 0.172 0.000 0.984 164 V HN 0.831 nan 8.190 nan 0.000 0.451 165 V N 7.308 127.280 119.914 0.097 0.000 2.599 165 V HA 0.072 4.190 4.120 -0.003 0.000 0.300 165 V C 1.568 177.750 176.094 0.147 0.000 1.034 165 V CA 0.156 62.521 62.300 0.109 0.000 1.115 165 V CB 0.495 32.400 31.823 0.137 0.000 0.934 165 V HN 0.823 nan 8.190 nan 0.000 0.485 166 R N 3.408 123.934 120.500 0.044 0.000 2.090 166 R HA -0.002 4.337 4.340 -0.003 0.000 0.219 166 R C 1.876 178.255 176.300 0.132 0.000 1.100 166 R CA 0.787 56.866 56.100 -0.034 0.000 0.991 166 R CB -0.080 30.038 30.300 -0.304 0.000 0.893 166 R HN 0.748 nan 8.270 nan 0.000 0.443 167 E N -0.237 120.009 120.200 0.076 0.000 2.265 167 E HA -0.096 4.253 4.350 -0.003 0.000 0.196 167 E C -0.268 176.147 176.600 -0.308 0.000 0.996 167 E CA 0.947 57.281 56.400 -0.109 0.000 0.832 167 E CB -0.063 29.504 29.700 -0.223 0.000 0.756 167 E HN 0.246 nan 8.360 nan 0.000 0.491 168 Y N -0.422 119.944 120.300 0.110 0.000 2.377 168 Y HA 0.416 4.964 4.550 -0.003 0.000 0.339 168 Y C 0.253 176.282 175.900 0.215 0.000 1.011 168 Y CA -1.577 56.597 58.100 0.124 0.000 1.093 168 Y CB 1.127 39.622 38.460 0.057 0.000 1.201 168 Y HN 0.014 nan 8.280 nan 0.000 0.455 169 C N -0.390 119.086 119.300 0.293 0.000 3.259 169 C HA 1.005 5.463 4.460 -0.003 0.000 0.328 169 C C 0.763 175.921 174.990 0.280 0.000 1.425 169 C CA -0.810 58.322 59.018 0.191 0.000 1.465 169 C CB 1.145 28.868 27.740 -0.029 0.000 1.890 169 C HN 1.052 nan 8.230 nan 0.000 0.450 170 G N -0.308 108.533 108.800 0.069 0.000 2.588 170 G HA2 0.620 4.579 3.960 -0.003 0.000 0.278 170 G HA3 0.620 4.579 3.960 -0.003 0.000 0.278 170 G C -0.743 174.239 174.900 0.137 0.000 1.307 170 G CA 0.294 45.472 45.100 0.130 0.000 1.016 170 G HN 1.592 nan 8.290 nan 0.000 0.503 171 H N -4.263 114.889 119.070 0.136 0.000 3.005 171 H HA 0.521 5.076 4.556 -0.002 0.000 0.311 171 H C 0.103 175.527 175.328 0.161 0.000 1.366 171 H CA -0.660 55.455 56.048 0.111 0.000 1.210 171 H CB 0.284 30.130 29.762 0.141 0.000 1.894 171 H HN 0.872 nan 8.280 nan 0.000 0.520 172 G N 0.310 109.263 108.800 0.254 0.000 2.664 172 G HA2 0.415 4.374 3.960 -0.003 0.000 0.242 172 G HA3 0.415 4.374 3.960 -0.003 0.000 0.242 172 G C -0.580 174.483 174.900 0.271 0.000 1.225 172 G CA -0.010 45.242 45.100 0.252 0.000 0.849 172 G HN 0.897 nan 8.290 nan 0.000 0.581 173 I N -0.174 120.517 120.570 0.202 0.000 2.842 173 I HA 0.632 4.801 4.170 -0.003 0.000 0.297 173 I C 0.322 176.542 176.117 0.172 0.000 1.380 173 I CA 0.081 61.481 61.300 0.166 0.000 1.018 173 I CB 1.839 39.927 38.000 0.147 0.000 1.311 173 I HN 0.956 nan 8.210 nan 0.000 0.439 174 G N 5.121 114.019 108.800 0.163 0.000 2.927 174 G HA2 0.133 4.092 3.960 -0.003 0.000 0.111 174 G HA3 0.133 4.092 3.960 -0.003 0.000 0.111 174 G C 0.158 175.113 174.900 0.093 0.000 1.198 174 G CA -0.389 44.888 45.100 0.295 0.000 1.382 174 G HN 0.505 nan 8.290 nan 0.000 0.663 175 R N 0.650 121.016 120.500 -0.223 0.000 2.189 175 R HA 0.161 4.499 4.340 -0.003 0.000 0.218 175 R C 1.266 177.572 176.300 0.010 0.000 1.074 175 R CA 0.766 56.670 56.100 -0.327 0.000 0.991 175 R CB -0.040 30.020 30.300 -0.400 0.000 0.883 175 R HN 0.374 nan 8.270 nan 0.000 0.457 176 G N -0.480 108.306 108.800 -0.024 0.000 2.371 176 G HA2 0.197 4.155 3.960 -0.003 0.000 0.326 176 G HA3 0.197 4.155 3.960 -0.003 0.000 0.326 176 G C -0.116 174.598 174.900 -0.309 0.000 1.127 176 G CA -0.647 44.430 45.100 -0.038 0.000 0.885 176 G HN -0.068 nan 8.290 nan 0.000 0.477 177 F N 1.262 120.839 119.950 -0.621 0.000 2.051 177 F HA 0.017 4.543 4.527 -0.003 0.000 0.296 177 F C 0.932 176.373 175.800 -0.597 0.000 1.122 177 F CA 0.877 58.361 58.000 -0.859 0.000 1.201 177 F CB -0.303 38.416 39.000 -0.468 0.000 0.978 177 F HN 0.415 nan 8.300 nan 0.000 0.472 178 H N 0.017 119.058 119.070 -0.049 0.000 2.587 178 H HA 0.476 5.031 4.556 -0.002 0.000 0.325 178 H C -0.581 174.768 175.328 0.036 0.000 1.012 178 H CA -0.708 55.261 56.048 -0.131 0.000 1.213 178 H CB 0.861 30.398 29.762 -0.376 0.000 1.431 178 H HN 0.176 nan 8.280 nan 0.000 0.492 179 E N 1.441 121.762 120.200 0.202 0.000 2.393 179 E HA 0.278 4.627 4.350 -0.003 0.000 0.265 179 E C -0.373 176.317 176.600 0.150 0.000 0.941 179 E CA -1.279 55.213 56.400 0.153 0.000 0.801 179 E CB 1.769 31.549 29.700 0.133 0.000 1.313 179 E HN 0.422 nan 8.360 nan 0.000 0.435 180 E N 2.248 122.511 120.200 0.104 0.000 2.404 180 E HA 0.157 4.506 4.350 -0.003 0.000 0.261 180 E C -1.994 174.654 176.600 0.079 0.000 1.074 180 E CA -1.302 55.142 56.400 0.073 0.000 0.917 180 E CB 0.228 29.956 29.700 0.047 0.000 0.965 180 E HN 0.294 nan 8.360 nan 0.000 0.433 181 P HA 0.225 nan 4.420 nan 0.000 0.286 181 P C -0.740 176.548 177.300 -0.020 0.000 1.292 181 P CA -0.705 62.382 63.100 -0.022 0.000 0.842 181 P CB 1.181 32.825 31.700 -0.093 0.000 1.207 182 Q N -0.406 119.370 119.800 -0.040 0.000 2.299 182 Q HA 0.363 4.702 4.340 -0.003 0.000 0.246 182 Q C -0.670 175.248 176.000 -0.137 0.000 0.935 182 Q CA -0.502 55.280 55.803 -0.034 0.000 0.887 182 Q CB 1.145 29.860 28.738 -0.039 0.000 1.223 182 Q HN 0.181 nan 8.270 nan 0.000 0.439 183 V N 4.736 124.557 119.914 -0.155 0.000 2.266 183 V HA 0.247 4.366 4.120 -0.003 0.000 0.271 183 V C -0.060 175.789 176.094 -0.409 0.000 1.032 183 V CA -0.419 61.715 62.300 -0.278 0.000 0.806 183 V CB 0.417 32.095 31.823 -0.243 0.000 1.052 183 V HN 0.638 nan 8.190 nan 0.000 0.449 184 L N 3.455 124.448 121.223 -0.384 0.000 2.439 184 L HA 0.326 4.664 4.340 -0.003 0.000 0.269 184 L C 0.769 177.375 176.870 -0.440 0.000 1.179 184 L CA -0.151 54.420 54.840 -0.448 0.000 0.828 184 L CB 0.375 42.061 42.059 -0.622 0.000 1.106 184 L HN 0.675 nan 8.230 nan 0.000 0.467 185 H N 1.571 120.675 119.070 0.057 0.000 2.524 185 H HA 0.221 4.775 4.556 -0.003 0.000 0.299 185 H C -1.056 174.407 175.328 0.225 0.000 1.074 185 H CA -0.243 55.886 56.048 0.134 0.000 1.115 185 H CB -0.177 29.695 29.762 0.183 0.000 1.522 185 H HN 0.487 nan 8.280 nan 0.000 0.543 186 Y N -3.330 117.031 120.300 0.101 0.000 2.638 186 Y HA 0.360 4.909 4.550 -0.003 0.000 0.335 186 Y C -1.285 174.641 175.900 0.043 0.000 1.155 186 Y CA -1.981 56.168 58.100 0.083 0.000 1.046 186 Y CB 0.891 39.399 38.460 0.080 0.000 1.303 186 Y HN -0.144 nan 8.280 nan 0.000 0.460 187 D N 1.404 121.896 120.400 0.153 0.000 2.383 187 D HA 0.415 5.054 4.640 -0.003 0.000 0.252 187 D C -0.841 175.481 176.300 0.038 0.000 1.166 187 D CA 0.693 54.718 54.000 0.040 0.000 0.879 187 D CB 0.987 41.837 40.800 0.083 0.000 1.164 187 D HN 0.783 nan 8.370 nan 0.000 0.462 188 S N 3.026 118.668 115.700 -0.096 0.000 2.546 188 S HA 0.294 4.763 4.470 -0.003 0.000 0.272 188 S C 0.698 175.268 174.600 -0.049 0.000 1.140 188 S CA -0.821 57.345 58.200 -0.056 0.000 0.920 188 S CB 1.086 64.168 63.200 -0.197 0.000 1.083 188 S HN 0.516 nan 8.310 nan 0.000 0.476 189 R N 2.077 122.573 120.500 -0.006 0.000 2.241 189 R HA -0.041 4.297 4.340 -0.003 0.000 0.224 189 R C 1.225 177.508 176.300 -0.027 0.000 1.101 189 R CA 1.241 57.333 56.100 -0.012 0.000 0.995 189 R CB -0.044 30.258 30.300 0.004 0.000 0.870 189 R HN 0.722 nan 8.270 nan 0.000 0.463 190 E N 0.105 120.283 120.200 -0.036 0.000 2.204 190 E HA -0.052 4.296 4.350 -0.003 0.000 0.194 190 E C 0.044 176.603 176.600 -0.068 0.000 0.989 190 E CA 0.727 57.101 56.400 -0.044 0.000 0.824 190 E CB 0.151 29.826 29.700 -0.042 0.000 0.756 190 E HN 0.133 nan 8.360 nan 0.000 0.477 191 T N 1.835 116.332 114.554 -0.095 0.000 2.729 191 T HA 0.224 4.572 4.350 -0.003 0.000 0.296 191 T C -0.183 174.467 174.700 -0.083 0.000 0.928 191 T CA -0.379 61.656 62.100 -0.109 0.000 1.045 191 T CB 0.451 69.224 68.868 -0.158 0.000 0.902 191 T HN -0.028 nan 8.240 nan 0.000 0.500 192 N N 3.295 121.951 118.700 -0.073 0.000 2.710 192 N HA 0.278 5.016 4.740 -0.003 0.000 0.244 192 N C -1.736 173.739 175.510 -0.059 0.000 1.321 192 N CA -0.356 52.660 53.050 -0.057 0.000 0.758 192 N CB 0.713 39.175 38.487 -0.040 0.000 1.284 192 N HN 0.295 nan 8.380 nan 0.000 0.530 193 V N 2.163 122.032 119.914 -0.074 0.000 2.447 193 V HA 0.402 4.520 4.120 -0.003 0.000 0.292 193 V C -0.170 175.885 176.094 -0.065 0.000 1.021 193 V CA -0.845 61.410 62.300 -0.075 0.000 0.850 193 V CB 1.745 33.501 31.823 -0.112 0.000 1.005 193 V HN 0.218 nan 8.190 nan 0.000 0.426 194 V N 6.399 126.288 119.914 -0.041 0.000 2.408 194 V HA 0.296 4.414 4.120 -0.003 0.000 0.267 194 V C 0.468 176.553 176.094 -0.015 0.000 1.047 194 V CA -0.353 61.930 62.300 -0.028 0.000 0.937 194 V CB 1.090 32.902 31.823 -0.019 0.000 0.999 194 V HN 0.633 nan 8.190 nan 0.000 0.472 195 L N 5.770 126.989 121.223 -0.007 0.000 2.514 195 L HA 0.237 4.575 4.340 -0.003 0.000 0.280 195 L C 0.336 177.225 176.870 0.031 0.000 1.223 195 L CA 0.494 55.355 54.840 0.034 0.000 0.864 195 L CB 0.094 42.194 42.059 0.070 0.000 1.118 195 L HN 0.630 nan 8.230 nan 0.000 0.494 196 K N 2.937 123.368 120.400 0.051 0.000 2.477 196 K HA 0.471 4.789 4.320 -0.003 0.000 0.255 196 K C -2.593 174.031 176.600 0.040 0.000 0.952 196 K CA -1.907 54.400 56.287 0.034 0.000 0.826 196 K CB 1.924 34.441 32.500 0.029 0.000 1.331 196 K HN 0.211 nan 8.250 nan 0.000 0.437 197 P HA 0.016 nan 4.420 nan 0.000 0.268 197 P C 0.480 177.791 177.300 0.017 0.000 1.205 197 P CA 0.794 63.901 63.100 0.012 0.000 0.771 197 P CB 0.611 32.312 31.700 0.002 0.000 0.858 198 G N 1.588 110.393 108.800 0.008 0.000 2.232 198 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.226 198 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.226 198 G C 0.198 175.118 174.900 0.034 0.000 0.996 198 G CA -0.363 44.744 45.100 0.012 0.000 0.626 198 G HN 0.452 nan 8.290 nan 0.000 0.509 199 M N 2.348 121.986 119.600 0.062 0.000 2.228 199 M HA 0.450 4.929 4.480 -0.003 0.000 0.351 199 M C 0.651 176.994 176.300 0.072 0.000 1.233 199 M CA 0.953 56.328 55.300 0.126 0.000 1.129 199 M CB 0.905 33.639 32.600 0.224 0.000 1.604 199 M HN 0.420 nan 8.290 nan 0.000 0.457 200 T N 1.453 116.067 114.554 0.101 0.000 2.841 200 T HA 0.794 5.143 4.350 -0.003 0.000 0.285 200 T C -0.814 173.946 174.700 0.099 0.000 0.991 200 T CA -0.768 61.319 62.100 -0.022 0.000 0.966 200 T CB 0.869 69.746 68.868 0.016 0.000 0.962 200 T HN 0.574 nan 8.240 nan 0.000 0.438 201 F N -0.995 118.958 119.950 0.005 0.000 2.779 201 F HA 0.833 5.358 4.527 -0.003 0.000 0.316 201 F C -0.432 175.331 175.800 -0.061 0.000 1.164 201 F CA -1.158 56.824 58.000 -0.030 0.000 0.924 201 F CB 0.858 39.844 39.000 -0.023 0.000 1.348 201 F HN 0.721 nan 8.300 nan 0.000 0.467 202 T N -0.540 114.098 114.554 0.139 0.000 2.952 202 T HA 0.844 5.193 4.350 -0.003 0.000 0.286 202 T C -0.794 174.049 174.700 0.238 0.000 1.024 202 T CA -0.686 61.444 62.100 0.050 0.000 1.029 202 T CB 1.725 70.471 68.868 -0.203 0.000 1.094 202 T HN 0.730 nan 8.240 nan 0.000 0.515 203 I N 1.748 122.461 120.570 0.238 0.000 2.500 203 I HA 0.335 4.503 4.170 -0.003 0.000 0.286 203 I C -0.379 175.902 176.117 0.274 0.000 1.063 203 I CA -0.636 60.870 61.300 0.344 0.000 1.062 203 I CB 1.949 40.140 38.000 0.318 0.000 1.223 203 I HN 0.949 nan 8.210 nan 0.000 0.435 204 E N 6.589 126.993 120.200 0.340 0.000 3.909 204 E HA 0.280 4.629 4.350 -0.003 0.000 0.236 204 E C -2.867 173.547 176.600 -0.310 0.000 1.222 204 E CA -1.614 54.828 56.400 0.070 0.000 1.205 204 E CB 0.813 30.608 29.700 0.157 0.000 1.249 204 E HN 0.204 nan 8.360 nan 0.000 0.411 205 P HA -0.047 nan 4.420 nan 0.000 0.262 205 P C -0.479 176.676 177.300 -0.243 0.000 1.182 205 P CA 0.307 62.952 63.100 -0.758 0.000 0.761 205 P CB 0.731 32.212 31.700 -0.365 0.000 0.795 206 M N 3.262 122.781 119.600 -0.135 0.000 2.114 206 M HA 0.309 4.787 4.480 -0.003 0.000 0.332 206 M C -0.582 175.709 176.300 -0.016 0.000 1.014 206 M CA -0.696 54.574 55.300 -0.050 0.000 0.956 206 M CB 1.800 34.387 32.600 -0.022 0.000 1.551 206 M HN 0.051 nan 8.290 nan 0.000 0.427 207 V N 3.941 123.834 119.914 -0.035 0.000 2.448 207 V HA 0.477 4.596 4.120 -0.003 0.000 0.295 207 V C -0.457 175.578 176.094 -0.099 0.000 1.025 207 V CA -1.029 61.251 62.300 -0.033 0.000 0.859 207 V CB 1.806 33.611 31.823 -0.030 0.000 0.988 207 V HN 0.744 nan 8.190 nan 0.000 0.431 208 N N 2.668 121.335 118.700 -0.055 0.000 2.443 208 N HA 0.519 5.257 4.740 -0.003 0.000 0.295 208 N C 0.875 176.342 175.510 -0.073 0.000 1.076 208 N CA -0.139 52.869 53.050 -0.070 0.000 0.919 208 N CB 2.122 40.602 38.487 -0.012 0.000 1.176 208 N HN 0.714 nan 8.380 nan 0.000 0.487 209 A N 1.232 123.981 122.820 -0.118 0.000 2.014 209 A HA 0.138 4.457 4.320 -0.003 0.000 0.218 209 A C 1.291 178.990 177.584 0.192 0.000 1.163 209 A CA 1.569 53.611 52.037 0.009 0.000 0.652 209 A CB -0.492 18.487 19.000 -0.034 0.000 0.808 209 A HN 0.650 nan 8.150 nan 0.000 0.449 210 G N -0.493 108.358 108.800 0.086 0.000 3.365 210 G HA2 0.403 4.361 3.960 -0.003 0.000 0.185 210 G HA3 0.403 4.361 3.960 -0.003 0.000 0.185 210 G C -0.015 174.924 174.900 0.065 0.000 1.565 210 G CA -0.555 44.590 45.100 0.075 0.000 0.984 210 G HN 0.343 nan 8.290 nan 0.000 0.604 211 K N 0.444 120.867 120.400 0.038 0.000 2.107 211 K HA 0.181 4.500 4.320 -0.003 0.000 0.251 211 K C 1.395 178.009 176.600 0.024 0.000 1.012 211 K CA -0.226 56.078 56.287 0.028 0.000 0.920 211 K CB 1.399 33.909 32.500 0.017 0.000 1.033 211 K HN 0.549 nan 8.250 nan 0.000 0.478 212 K N 0.262 120.671 120.400 0.016 0.000 2.217 212 K HA -0.037 4.281 4.320 -0.003 0.000 0.202 212 K C -0.224 176.383 176.600 0.012 0.000 1.051 212 K CA 0.827 57.121 56.287 0.011 0.000 0.952 212 K CB 0.059 32.552 32.500 -0.011 0.000 0.736 212 K HN 0.341 nan 8.250 nan 0.000 0.453 213 E N 1.547 121.752 120.200 0.009 0.000 2.437 213 E HA 0.087 4.436 4.350 -0.003 0.000 0.263 213 E C -0.023 176.592 176.600 0.024 0.000 1.030 213 E CA 0.160 56.569 56.400 0.015 0.000 0.934 213 E CB 0.370 30.076 29.700 0.009 0.000 0.943 213 E HN 0.412 nan 8.360 nan 0.000 0.444 214 I N -1.344 119.250 120.570 0.040 0.000 3.239 214 I HA 0.706 4.874 4.170 -0.003 0.000 0.314 214 I C -0.833 175.313 176.117 0.047 0.000 1.126 214 I CA -1.061 60.265 61.300 0.043 0.000 0.973 214 I CB 1.719 39.761 38.000 0.070 0.000 1.252 214 I HN 0.089 nan 8.210 nan 0.000 0.463 215 R N 0.554 121.079 120.500 0.042 0.000 2.566 215 R HA 0.531 4.869 4.340 -0.003 0.000 0.271 215 R C -1.440 174.888 176.300 0.046 0.000 1.071 215 R CA -0.765 55.361 56.100 0.042 0.000 0.915 215 R CB 2.051 32.367 30.300 0.027 0.000 1.228 215 R HN 0.854 nan 8.270 nan 0.000 0.449 216 T N 3.749 118.336 114.554 0.055 0.000 2.856 216 T HA 0.366 4.715 4.350 -0.003 0.000 0.292 216 T C 0.938 175.664 174.700 0.043 0.000 0.980 216 T CA -0.521 61.615 62.100 0.059 0.000 1.091 216 T CB 0.606 69.509 68.868 0.058 0.000 0.936 216 T HN 0.152 nan 8.240 nan 0.000 0.503 217 M N 2.423 122.056 119.600 0.055 0.000 2.012 217 M HA 0.276 4.754 4.480 -0.003 0.000 0.248 217 M C 1.731 178.058 176.300 0.045 0.000 1.238 217 M CA -0.589 54.741 55.300 0.050 0.000 0.980 217 M CB 0.062 32.700 32.600 0.063 0.000 1.346 217 M HN 0.632 nan 8.290 nan 0.000 0.511 218 K N -0.055 120.371 120.400 0.043 0.000 2.504 218 K HA -0.099 4.220 4.320 -0.003 0.000 0.195 218 K C 0.243 176.873 176.600 0.049 0.000 1.036 218 K CA 1.416 57.724 56.287 0.035 0.000 0.984 218 K CB -0.321 32.197 32.500 0.029 0.000 0.788 218 K HN 0.593 nan 8.250 nan 0.000 0.488 219 D N -0.206 120.244 120.400 0.083 0.000 2.339 219 D HA 0.083 4.721 4.640 -0.003 0.000 0.217 219 D C 1.161 177.544 176.300 0.139 0.000 1.050 219 D CA 0.470 54.548 54.000 0.130 0.000 0.856 219 D CB 0.301 41.208 40.800 0.178 0.000 0.922 219 D HN 0.322 nan 8.370 nan 0.000 0.518 220 G N -0.836 107.983 108.800 0.033 0.000 2.162 220 G HA2 -0.316 3.643 3.960 -0.003 0.000 0.260 220 G HA3 -0.316 3.643 3.960 -0.003 0.000 0.260 220 G C 0.437 175.122 174.900 -0.358 0.000 0.976 220 G CA 0.457 45.458 45.100 -0.165 0.000 0.655 220 G HN 0.405 nan 8.290 nan 0.000 0.533 221 W N -0.700 120.686 121.300 0.145 0.000 4.545 221 W HA 0.311 4.969 4.660 -0.003 0.000 0.198 221 W C 1.192 177.834 176.519 0.205 0.000 1.012 221 W CA 0.508 57.979 57.345 0.209 0.000 1.903 221 W CB -0.175 29.447 29.460 0.269 0.000 0.746 221 W HN 0.142 nan 8.180 nan 0.000 0.948 222 T N 3.204 117.991 114.554 0.388 0.000 2.831 222 T HA 0.241 4.590 4.350 -0.003 0.000 0.291 222 T C -0.076 174.700 174.700 0.126 0.000 0.981 222 T CA 0.433 62.670 62.100 0.228 0.000 1.174 222 T CB 0.415 69.381 68.868 0.164 0.000 0.929 222 T HN -0.316 nan 8.240 nan 0.000 0.532 223 V N 5.289 125.228 119.914 0.042 0.000 2.513 223 V HA 0.496 4.614 4.120 -0.003 0.000 0.299 223 V C 0.222 176.285 176.094 -0.052 0.000 1.035 223 V CA -0.748 61.527 62.300 -0.041 0.000 0.889 223 V CB 1.825 33.507 31.823 -0.235 0.000 0.988 223 V HN 0.752 nan 8.190 nan 0.000 0.440 224 K N 1.322 121.708 120.400 -0.024 0.000 2.400 224 K HA 0.596 4.914 4.320 -0.003 0.000 0.246 224 K C -0.306 176.284 176.600 -0.017 0.000 0.995 224 K CA -0.795 55.479 56.287 -0.021 0.000 0.840 224 K CB 2.228 34.728 32.500 -0.001 0.000 1.293 224 K HN 0.789 nan 8.250 nan 0.000 0.445 225 T N -1.146 113.397 114.554 -0.018 0.000 2.901 225 T HA 0.077 4.425 4.350 -0.003 0.000 0.301 225 T C 1.061 175.762 174.700 0.002 0.000 1.012 225 T CA -0.333 61.761 62.100 -0.009 0.000 1.135 225 T CB 1.176 70.036 68.868 -0.013 0.000 0.936 225 T HN 0.647 nan 8.240 nan 0.000 0.539 226 K N 1.436 121.841 120.400 0.008 0.000 2.103 226 K HA -0.172 4.146 4.320 -0.003 0.000 0.207 226 K C 1.362 177.967 176.600 0.008 0.000 1.048 226 K CA 1.858 58.151 56.287 0.010 0.000 0.930 226 K CB -0.146 32.362 32.500 0.012 0.000 0.716 226 K HN 0.862 nan 8.250 nan 0.000 0.444 227 D N -0.377 120.027 120.400 0.008 0.000 2.328 227 D HA -0.042 4.597 4.640 -0.003 0.000 0.221 227 D C -0.175 176.129 176.300 0.007 0.000 1.072 227 D CA -0.022 53.983 54.000 0.008 0.000 0.850 227 D CB 0.244 41.051 40.800 0.011 0.000 0.922 227 D HN 0.047 nan 8.370 nan 0.000 0.516 228 R N -0.352 120.151 120.500 0.004 0.000 3.875 228 R HA -0.146 4.193 4.340 -0.003 0.000 0.321 228 R C 0.030 176.329 176.300 -0.001 0.000 1.196 228 R CA 0.945 57.046 56.100 0.001 0.000 0.868 228 R CB -3.353 26.949 30.300 0.004 0.000 1.333 228 R HN 0.574 nan 8.270 nan 0.000 0.522 229 S N -0.373 115.326 115.700 -0.002 0.000 2.652 229 S HA 0.621 5.089 4.470 -0.003 0.000 0.270 229 S C 0.979 175.565 174.600 -0.023 0.000 1.243 229 S CA -1.052 57.145 58.200 -0.004 0.000 0.999 229 S CB 1.705 64.909 63.200 0.008 0.000 0.973 229 S HN 0.250 nan 8.310 nan 0.000 0.544 230 L N 1.758 122.959 121.223 -0.036 0.000 2.461 230 L HA 0.380 4.718 4.340 -0.003 0.000 0.272 230 L C 0.669 177.483 176.870 -0.094 0.000 1.197 230 L CA -0.107 54.696 54.840 -0.062 0.000 0.836 230 L CB 0.880 42.896 42.059 -0.072 0.000 1.105 230 L HN 0.817 nan 8.230 nan 0.000 0.477 231 S N 1.262 116.906 115.700 -0.095 0.000 2.547 231 S HA 0.822 5.291 4.470 -0.003 0.000 0.281 231 S C -0.900 173.632 174.600 -0.112 0.000 1.118 231 S CA -0.403 57.732 58.200 -0.108 0.000 0.947 231 S CB 1.684 64.834 63.200 -0.084 0.000 1.053 231 S HN 0.733 nan 8.310 nan 0.000 0.482 232 A N 3.045 125.791 122.820 -0.122 0.000 2.423 232 A HA 0.908 5.226 4.320 -0.003 0.000 0.304 232 A C -0.867 176.670 177.584 -0.079 0.000 1.104 232 A CA -0.656 51.318 52.037 -0.104 0.000 0.757 232 A CB 1.895 20.844 19.000 -0.084 0.000 1.313 232 A HN 0.828 nan 8.150 nan 0.000 0.423 233 Q N -0.006 119.729 119.800 -0.108 0.000 2.391 233 Q HA 0.633 4.972 4.340 -0.003 0.000 0.279 233 Q C -2.413 173.484 176.000 -0.171 0.000 1.028 233 Q CA -0.463 55.293 55.803 -0.078 0.000 0.836 233 Q CB 1.877 30.558 28.738 -0.095 0.000 1.414 233 Q HN 0.728 nan 8.270 nan 0.000 0.397 234 Y N 0.308 120.535 120.300 -0.122 0.000 2.534 234 Y HA 0.489 5.038 4.550 -0.002 0.000 0.345 234 Y C -0.897 174.928 175.900 -0.125 0.000 1.031 234 Y CA -0.613 57.398 58.100 -0.149 0.000 1.022 234 Y CB 2.581 40.937 38.460 -0.175 0.000 1.292 234 Y HN 0.697 nan 8.280 nan 0.000 0.459 235 E N 1.830 122.022 120.200 -0.013 0.000 2.343 235 E HA 0.436 4.785 4.350 -0.003 0.000 0.278 235 E C -2.027 174.516 176.600 -0.095 0.000 0.910 235 E CA -0.673 55.725 56.400 -0.003 0.000 0.757 235 E CB 1.506 31.230 29.700 0.040 0.000 1.218 235 E HN 0.686 nan 8.360 nan 0.000 0.435 236 H N 1.143 120.272 119.070 0.098 0.000 2.895 236 H HA 0.412 4.967 4.556 -0.003 0.000 0.373 236 H C -1.017 174.323 175.328 0.019 0.000 1.174 236 H CA -0.487 55.598 56.048 0.063 0.000 1.144 236 H CB 2.391 32.191 29.762 0.063 0.000 1.793 236 H HN 0.428 nan 8.280 nan 0.000 0.551 237 T N 3.974 118.618 114.554 0.149 0.000 2.824 237 T HA 0.565 4.914 4.350 -0.003 0.000 0.280 237 T C 0.595 175.249 174.700 -0.077 0.000 0.995 237 T CA -0.615 61.495 62.100 0.016 0.000 1.009 237 T CB 0.475 69.361 68.868 0.029 0.000 0.955 237 T HN 0.489 nan 8.240 nan 0.000 0.452 238 I N -0.206 120.236 120.570 -0.213 0.000 3.264 238 I HA 0.921 5.090 4.170 -0.003 0.000 0.315 238 I C -1.398 174.506 176.117 -0.356 0.000 1.154 238 I CA -1.315 59.811 61.300 -0.289 0.000 0.962 238 I CB 2.197 39.986 38.000 -0.352 0.000 1.265 238 I HN 0.411 nan 8.210 nan 0.000 0.463 239 V N 3.395 123.142 119.914 -0.277 0.000 2.638 239 V HA 0.488 4.607 4.120 -0.003 0.000 0.306 239 V C -0.579 175.405 176.094 -0.183 0.000 1.052 239 V CA -0.517 61.654 62.300 -0.215 0.000 0.885 239 V CB 2.091 33.835 31.823 -0.131 0.000 0.999 239 V HN 0.606 nan 8.190 nan 0.000 0.424 240 V N 6.669 126.501 119.914 -0.137 0.000 2.508 240 V HA 0.357 4.475 4.120 -0.003 0.000 0.281 240 V C 0.947 177.016 176.094 -0.043 0.000 1.041 240 V CA 0.509 62.770 62.300 -0.064 0.000 1.016 240 V CB 0.976 32.810 31.823 0.019 0.000 0.984 240 V HN 1.082 nan 8.190 nan 0.000 0.478 241 T N 0.543 115.074 114.554 -0.039 0.000 2.880 241 T HA 0.249 4.597 4.350 -0.003 0.000 0.279 241 T C 0.791 175.481 174.700 -0.016 0.000 0.990 241 T CA -0.619 61.464 62.100 -0.028 0.000 0.938 241 T CB 0.946 69.798 68.868 -0.027 0.000 1.206 241 T HN 0.522 nan 8.240 nan 0.000 0.573 242 D N 1.025 121.418 120.400 -0.012 0.000 2.218 242 D HA -0.066 4.573 4.640 -0.003 0.000 0.204 242 D C 1.170 177.468 176.300 -0.004 0.000 0.976 242 D CA 1.423 55.419 54.000 -0.007 0.000 0.853 242 D CB -0.208 40.589 40.800 -0.005 0.000 0.939 242 D HN 0.785 nan 8.370 nan 0.000 0.481 243 N N -1.150 117.553 118.700 0.005 0.000 2.240 243 N HA 0.280 5.019 4.740 -0.003 0.000 0.240 243 N C 0.567 176.112 175.510 0.059 0.000 1.277 243 N CA 0.109 53.173 53.050 0.024 0.000 0.873 243 N CB 1.205 39.717 38.487 0.041 0.000 1.222 243 N HN 0.106 nan 8.380 nan 0.000 0.507 244 G N -0.573 108.241 108.800 0.023 0.000 2.563 244 G HA2 0.336 4.295 3.960 -0.003 0.000 0.068 244 G HA3 0.336 4.295 3.960 -0.003 0.000 0.068 244 G C -1.582 173.319 174.900 0.002 0.000 1.001 244 G CA -0.058 45.075 45.100 0.055 0.000 1.188 244 G HN 0.908 nan 8.290 nan 0.000 0.512 245 C N -1.026 118.277 119.300 0.006 0.000 3.321 245 C HA 0.885 5.343 4.460 -0.003 0.000 0.329 245 C C -1.146 173.801 174.990 -0.072 0.000 1.394 245 C CA -0.421 58.565 59.018 -0.054 0.000 1.291 245 C CB 1.182 28.875 27.740 -0.078 0.000 1.606 245 C HN 1.199 nan 8.230 nan 0.000 0.463 246 E N 0.839 120.975 120.200 -0.107 0.000 2.224 246 E HA 0.644 4.992 4.350 -0.003 0.000 0.265 246 E C -1.306 175.205 176.600 -0.148 0.000 0.878 246 E CA -0.650 55.681 56.400 -0.114 0.000 0.759 246 E CB 1.375 31.016 29.700 -0.097 0.000 1.164 246 E HN 0.698 nan 8.360 nan 0.000 0.414 247 I N 6.731 127.197 120.570 -0.173 0.000 2.308 247 I HA 0.057 4.226 4.170 -0.003 0.000 0.293 247 I C 1.055 177.063 176.117 -0.183 0.000 1.078 247 I CA -0.141 61.021 61.300 -0.230 0.000 1.292 247 I CB 0.592 38.372 38.000 -0.366 0.000 1.423 247 I HN 0.679 nan 8.210 nan 0.000 0.493 248 L N 4.495 125.640 121.223 -0.130 0.000 2.376 248 L HA -0.071 4.268 4.340 -0.003 0.000 0.219 248 L C 1.711 178.561 176.870 -0.034 0.000 1.133 248 L CA 0.898 55.692 54.840 -0.077 0.000 0.816 248 L CB -0.597 41.426 42.059 -0.060 0.000 0.933 248 L HN 0.723 nan 8.230 nan 0.000 0.449 249 T N -2.891 111.655 114.554 -0.013 0.000 3.248 249 T HA 0.285 4.633 4.350 -0.003 0.000 0.271 249 T C 0.084 174.855 174.700 0.118 0.000 1.005 249 T CA -0.423 61.740 62.100 0.104 0.000 0.902 249 T CB -0.137 68.880 68.868 0.250 0.000 1.102 249 T HN -0.057 nan 8.240 nan 0.000 0.548 250 L N 2.559 123.738 121.223 -0.075 0.000 2.485 250 L HA 0.381 4.719 4.340 -0.003 0.000 0.275 250 L C 0.318 177.229 176.870 0.067 0.000 1.207 250 L CA 0.310 55.110 54.840 -0.067 0.000 0.855 250 L CB 0.383 42.357 42.059 -0.142 0.000 1.114 250 L HN 0.256 nan 8.230 nan 0.000 0.485 251 R N 2.970 123.544 120.500 0.123 0.000 2.923 251 R HA 0.302 4.640 4.340 -0.003 0.000 0.252 251 R C 0.526 176.869 176.300 0.072 0.000 1.130 251 R CA -0.896 55.267 56.100 0.104 0.000 1.043 251 R CB 0.971 31.348 30.300 0.127 0.000 1.205 251 R HN 0.572 nan 8.270 nan 0.000 0.495 252 K N 1.096 121.532 120.400 0.060 0.000 2.211 252 K HA -0.136 4.183 4.320 -0.003 0.000 0.203 252 K C 0.886 177.516 176.600 0.051 0.000 1.050 252 K CA 1.946 58.260 56.287 0.045 0.000 0.945 252 K CB 0.078 32.602 32.500 0.039 0.000 0.732 252 K HN 0.641 nan 8.250 nan 0.000 0.451 253 D N -0.073 120.367 120.400 0.067 0.000 2.347 253 D HA -0.096 4.542 4.640 -0.003 0.000 0.213 253 D C -0.185 176.174 176.300 0.098 0.000 0.985 253 D CA 0.150 54.192 54.000 0.069 0.000 0.879 253 D CB -0.186 40.650 40.800 0.060 0.000 0.919 253 D HN 0.076 nan 8.370 nan 0.000 0.526 254 D N 1.518 121.996 120.400 0.129 0.000 2.443 254 D HA 0.005 4.644 4.640 -0.003 0.000 0.239 254 D C 0.718 177.100 176.300 0.138 0.000 1.136 254 D CA 0.736 54.858 54.000 0.203 0.000 0.879 254 D CB 1.358 42.271 40.800 0.189 0.000 1.195 254 D HN 0.180 nan 8.370 nan 0.000 0.443 255 T N 0.090 114.778 114.554 0.222 0.000 3.268 255 T HA 0.451 4.800 4.350 -0.003 0.000 0.258 255 T C 0.401 175.082 174.700 -0.031 0.000 0.966 255 T CA -0.553 61.620 62.100 0.121 0.000 0.952 255 T CB -0.253 68.718 68.868 0.172 0.000 1.132 255 T HN 0.316 nan 8.240 nan 0.000 0.536 256 I N 0.883 121.311 120.570 -0.236 0.000 2.722 256 I HA 0.547 4.716 4.170 -0.003 0.000 0.295 256 I C -2.802 173.157 176.117 -0.263 0.000 1.161 256 I CA -2.927 58.121 61.300 -0.420 0.000 1.032 256 I CB 2.611 40.023 38.000 -0.982 0.000 1.244 256 I HN -0.023 nan 8.210 nan 0.000 0.421 257 P HA 0.226 nan 4.420 nan 0.000 0.272 257 P C -0.073 177.126 177.300 -0.168 0.000 1.223 257 P CA -0.182 62.827 63.100 -0.152 0.000 0.784 257 P CB 0.983 32.606 31.700 -0.127 0.000 0.923 258 A N 2.726 125.466 122.820 -0.133 0.000 1.929 258 A HA -0.004 4.314 4.320 -0.003 0.000 0.216 258 A C 0.940 178.449 177.584 -0.125 0.000 1.176 258 A CA 1.187 53.142 52.037 -0.137 0.000 0.628 258 A CB -0.644 18.295 19.000 -0.102 0.000 0.816 258 A HN 0.527 nan 8.150 nan 0.000 0.444 259 I N 0.890 121.400 120.570 -0.101 0.000 2.382 259 I HA 0.332 4.501 4.170 -0.003 0.000 0.285 259 I C -1.164 174.907 176.117 -0.077 0.000 1.007 259 I CA -0.285 60.966 61.300 -0.082 0.000 1.142 259 I CB 1.529 39.491 38.000 -0.064 0.000 1.289 259 I HN 0.107 nan 8.210 nan 0.000 0.453 260 I N 5.960 126.491 120.570 -0.064 0.000 2.336 260 I HA 0.289 4.457 4.170 -0.003 0.000 0.292 260 I C 0.244 176.364 176.117 0.005 0.000 0.991 260 I CA -0.164 61.102 61.300 -0.055 0.000 1.227 260 I CB 1.608 39.585 38.000 -0.037 0.000 1.366 260 I HN 0.563 nan 8.210 nan 0.000 0.466 261 S N 3.271 118.944 115.700 -0.044 0.000 2.536 261 S HA 0.514 4.983 4.470 -0.003 0.000 0.298 261 S C -0.289 174.266 174.600 -0.075 0.000 1.083 261 S CA -0.723 57.490 58.200 0.021 0.000 0.995 261 S CB 1.626 64.820 63.200 -0.011 0.000 1.058 261 S HN 0.624 nan 8.310 nan 0.000 0.488 262 H N -0.334 118.721 119.070 -0.024 0.000 2.674 262 H HA 0.450 5.004 4.556 -0.003 0.000 0.274 262 H C -0.942 174.376 175.328 -0.015 0.000 1.121 262 H CA -0.328 55.709 56.048 -0.019 0.000 1.132 262 H CB 0.208 29.962 29.762 -0.014 0.000 1.606 262 H HN 0.544 nan 8.280 nan 0.000 0.558 263 D N 0.754 121.196 120.400 0.071 0.000 2.253 263 D HA 0.148 4.786 4.640 -0.003 0.000 0.249 263 D C 0.457 176.762 176.300 0.008 0.000 1.049 263 D CA -0.338 53.684 54.000 0.036 0.000 0.929 263 D CB 1.233 42.049 40.800 0.026 0.000 1.176 263 D HN 0.063 nan 8.370 nan 0.000 0.437 264 E N 0.000 120.203 120.200 0.006 0.000 2.725 264 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 264 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 264 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440