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 3gmd_1_B DATA FIRST_RESID 26 DATA SEQUENCE EFRPEMLQGK KVIVTGASKG IGREMAYHLS KMGAHVVLTA RSEEGLQKVV DATA SEQUENCE SRCLELGAAS AHYIAGTMED MTFAEQFIVK AGKLMGGLDM LILNHITQTS DATA SEQUENCE LSLFHDDIHS VRRVMEVNFL SYVVMSTAAL PMLKQSNGSI AVISSLAGKV DATA SEQUENCE TYPMVAPYSA SKFALDGFFS TIRTELYITK VNVSITLCVL GLIDTETAMK DATA SEQUENCE AVSGIVNAQA SPKEECALEI IKGTALRKSE VYYDKSPLTP ILLGNPGRKI DATA SEQUENCE MEFFSLRYYN KDMF 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 26 E HA 0.000 nan 4.350 nan 0.000 0.291 26 E C 0.000 176.663 176.600 0.106 0.000 1.382 26 E CA 0.000 56.445 56.400 0.074 0.000 0.976 26 E CB 0.000 29.732 29.700 0.053 0.000 0.812 27 F N 2.510 122.455 119.950 -0.010 0.000 2.384 27 F HA 0.657 5.193 4.527 0.015 0.000 0.338 27 F C -0.148 175.646 175.800 -0.009 0.000 1.103 27 F CA -0.189 57.804 58.000 -0.013 0.000 1.157 27 F CB 0.586 39.574 39.000 -0.020 0.000 1.167 27 F HN 0.439 nan 8.300 nan 0.000 0.529 28 R N 6.049 125.944 120.500 -1.009 0.000 2.532 28 R HA 0.439 4.788 4.340 0.015 0.000 0.297 28 R C -2.658 172.902 176.300 -1.234 0.000 0.984 28 R CA -1.903 53.678 56.100 -0.864 0.000 0.884 28 R CB 1.104 31.174 30.300 -0.383 0.000 1.182 28 R HN 0.297 nan 8.270 nan 0.000 0.442 29 P HA -0.202 nan 4.420 nan 0.000 0.221 29 P C 0.060 177.239 177.300 -0.202 0.000 1.145 29 P CA 1.157 64.055 63.100 -0.337 0.000 0.795 29 P CB 0.344 32.044 31.700 -0.001 0.000 0.775 30 E N -0.510 119.559 120.200 -0.217 0.000 2.267 30 E HA -0.124 4.235 4.350 0.015 0.000 0.197 30 E C 2.069 178.598 176.600 -0.117 0.000 0.998 30 E CA 1.064 57.386 56.400 -0.129 0.000 0.830 30 E CB -0.918 28.712 29.700 -0.116 0.000 0.751 30 E HN 0.316 nan 8.360 nan 0.000 0.491 31 M N -0.464 119.023 119.600 -0.189 0.000 2.358 31 M HA -0.111 4.378 4.480 0.015 0.000 0.264 31 M C 1.218 177.512 176.300 -0.010 0.000 1.064 31 M CA 1.163 56.401 55.300 -0.103 0.000 1.093 31 M CB 0.057 32.580 32.600 -0.129 0.000 1.401 31 M HN 0.116 nan 8.290 nan 0.000 0.440 32 L N -1.050 120.181 121.223 0.013 0.000 2.693 32 L HA 0.163 4.512 4.340 0.015 0.000 0.235 32 L C 0.865 177.753 176.870 0.030 0.000 1.127 32 L CA -0.270 54.605 54.840 0.059 0.000 0.914 32 L CB 0.065 42.197 42.059 0.120 0.000 1.193 32 L HN 0.223 nan 8.230 nan 0.000 0.502 33 Q N 0.923 120.723 119.800 0.000 0.000 2.286 33 Q HA 0.231 4.580 4.340 0.015 0.000 0.267 33 Q C 1.151 177.147 176.000 -0.007 0.000 1.028 33 Q CA 0.854 56.649 55.803 -0.014 0.000 0.901 33 Q CB 0.625 29.347 28.738 -0.026 0.000 1.183 33 Q HN 0.350 nan 8.270 nan 0.000 0.392 34 G N 3.249 112.028 108.800 -0.036 0.000 2.153 34 G HA2 -0.230 3.739 3.960 0.015 0.000 0.252 34 G HA3 -0.230 3.739 3.960 0.015 0.000 0.252 34 G C -0.246 174.741 174.900 0.145 0.000 0.994 34 G CA 0.114 45.218 45.100 0.008 0.000 0.698 34 G HN 0.487 nan 8.290 nan 0.000 0.521 35 K N -0.198 120.267 120.400 0.107 0.000 2.098 35 K HA 0.531 4.860 4.320 0.015 0.000 0.258 35 K C 0.091 176.788 176.600 0.162 0.000 0.973 35 K CA -0.860 55.500 56.287 0.121 0.000 0.898 35 K CB 1.203 33.745 32.500 0.069 0.000 1.057 35 K HN 0.015 nan 8.250 nan 0.000 0.447 36 K N 1.178 121.647 120.400 0.115 0.000 2.285 36 K HA 0.312 4.641 4.320 0.015 0.000 0.286 36 K C -0.656 175.975 176.600 0.052 0.000 1.072 36 K CA -0.333 56.004 56.287 0.084 0.000 0.913 36 K CB 0.868 33.367 32.500 -0.003 0.000 1.067 36 K HN 0.183 nan 8.250 nan 0.000 0.479 37 V N 5.297 125.252 119.914 0.068 0.000 2.577 37 V HA 0.446 4.575 4.120 0.015 0.000 0.303 37 V C -0.177 175.949 176.094 0.053 0.000 1.042 37 V CA -0.865 61.466 62.300 0.051 0.000 0.872 37 V CB 1.568 33.428 31.823 0.063 0.000 0.998 37 V HN 0.605 nan 8.190 nan 0.000 0.423 38 I N 4.559 125.150 120.570 0.035 0.000 2.428 38 I HA 0.583 4.762 4.170 0.015 0.000 0.296 38 I C -0.699 175.468 176.117 0.084 0.000 0.985 38 I CA -0.758 60.586 61.300 0.073 0.000 1.260 38 I CB 1.886 39.915 38.000 0.048 0.000 1.389 38 I HN 0.276 nan 8.210 nan 0.000 0.484 39 V N 3.577 123.565 119.914 0.124 0.000 2.532 39 V HA 0.234 4.363 4.120 0.015 0.000 0.294 39 V C 0.127 176.281 176.094 0.101 0.000 1.036 39 V CA -0.741 61.609 62.300 0.084 0.000 0.876 39 V CB 1.657 33.512 31.823 0.053 0.000 1.012 39 V HN 0.893 nan 8.190 nan 0.000 0.432 40 T N 0.374 114.987 114.554 0.098 0.000 2.882 40 T HA 0.569 4.928 4.350 0.015 0.000 0.287 40 T C 1.062 175.836 174.700 0.122 0.000 1.014 40 T CA 0.415 62.571 62.100 0.093 0.000 1.049 40 T CB 1.439 70.450 68.868 0.238 0.000 1.001 40 T HN 2.188 nan 8.240 nan 0.000 0.525 41 G N 0.476 109.336 108.800 0.101 0.000 2.295 41 G HA2 -0.001 3.968 3.960 0.015 0.000 0.287 41 G HA3 -0.001 3.968 3.960 0.015 0.000 0.287 41 G C 0.580 175.505 174.900 0.041 0.000 1.055 41 G CA -0.007 45.157 45.100 0.107 0.000 0.922 41 G HN 1.534 nan 8.290 nan 0.000 0.503 42 A N -0.278 122.550 122.820 0.014 0.000 2.348 42 A HA 0.581 4.910 4.320 0.015 0.000 0.224 42 A C 2.203 179.757 177.584 -0.050 0.000 1.227 42 A CA 1.457 53.482 52.037 -0.020 0.000 0.885 42 A CB -0.126 18.875 19.000 0.000 0.000 0.933 42 A HN 1.585 nan 8.150 nan 0.000 0.506 43 S N 0.206 115.887 115.700 -0.031 0.000 2.527 43 S HA 0.122 4.601 4.470 0.015 0.000 0.222 43 S C 0.660 175.231 174.600 -0.049 0.000 0.985 43 S CA 0.554 58.729 58.200 -0.041 0.000 0.921 43 S CB -0.322 62.859 63.200 -0.032 0.000 0.772 43 S HN 0.730 nan 8.310 nan 0.000 0.529 44 K N -1.821 118.551 120.400 -0.047 0.000 2.614 44 K HA 0.626 4.955 4.320 0.015 0.000 0.293 44 K C 0.524 177.099 176.600 -0.042 0.000 1.045 44 K CA -0.732 55.527 56.287 -0.046 0.000 0.880 44 K CB 0.127 32.615 32.500 -0.020 0.000 1.552 44 K HN 0.372 nan 8.250 nan 0.000 0.404 45 G N 0.821 109.602 108.800 -0.031 0.000 2.566 45 G HA2 -0.333 3.636 3.960 0.015 0.000 0.280 45 G HA3 -0.333 3.636 3.960 0.015 0.000 0.280 45 G C 0.789 175.671 174.900 -0.030 0.000 1.225 45 G CA 0.378 45.469 45.100 -0.016 0.000 0.966 45 G HN 0.680 nan 8.290 nan 0.000 0.560 46 I N 1.533 122.095 120.570 -0.012 0.000 2.208 46 I HA -0.075 4.104 4.170 0.015 0.000 0.245 46 I C 2.981 179.074 176.117 -0.041 0.000 1.097 46 I CA 2.042 63.331 61.300 -0.019 0.000 1.363 46 I CB -0.604 37.393 38.000 -0.005 0.000 1.051 46 I HN 0.622 nan 8.210 nan 0.000 0.413 47 G N 0.145 108.922 108.800 -0.038 0.000 2.464 47 G HA2 -0.179 3.790 3.960 0.015 0.000 0.217 47 G HA3 -0.179 3.790 3.960 0.015 0.000 0.217 47 G C 1.740 176.578 174.900 -0.103 0.000 1.138 47 G CA 0.205 45.279 45.100 -0.044 0.000 0.793 47 G HN 0.264 nan 8.290 nan 0.000 0.539 48 R N 0.414 120.816 120.500 -0.164 0.000 2.075 48 R HA -0.043 4.306 4.340 0.015 0.000 0.232 48 R C 2.284 178.261 176.300 -0.539 0.000 1.126 48 R CA 1.365 57.251 56.100 -0.357 0.000 0.963 48 R CB -0.134 29.958 30.300 -0.347 0.000 0.858 48 R HN 0.177 nan 8.270 nan 0.000 0.435 49 E N 0.447 120.469 120.200 -0.297 0.000 2.110 49 E HA -0.213 4.146 4.350 0.015 0.000 0.193 49 E C 1.994 178.593 176.600 -0.002 0.000 0.988 49 E CA 1.436 57.745 56.400 -0.151 0.000 0.804 49 E CB -0.140 29.566 29.700 0.011 0.000 0.745 49 E HN 0.521 nan 8.360 nan 0.000 0.458 50 M N 0.074 119.668 119.600 -0.009 0.000 2.229 50 M HA -0.060 4.429 4.480 0.015 0.000 0.264 50 M C 2.421 178.751 176.300 0.050 0.000 1.063 50 M CA 1.151 56.481 55.300 0.051 0.000 1.114 50 M CB -0.346 32.252 32.600 -0.004 0.000 1.387 50 M HN 0.025 nan 8.290 nan 0.000 0.420 51 A N 0.198 122.990 122.820 -0.045 0.000 1.877 51 A HA -0.180 4.149 4.320 0.015 0.000 0.216 51 A C 1.839 179.497 177.584 0.124 0.000 1.186 51 A CA 1.543 53.578 52.037 -0.004 0.000 0.620 51 A CB -0.899 18.041 19.000 -0.100 0.000 0.822 51 A HN 0.402 nan 8.150 nan 0.000 0.443 52 Y N -0.363 119.940 120.300 0.004 0.000 2.133 52 Y HA -0.155 4.405 4.550 0.017 0.000 0.287 52 Y C 2.653 178.525 175.900 -0.047 0.000 1.134 52 Y CA 0.944 59.013 58.100 -0.052 0.000 1.133 52 Y CB -1.293 37.088 38.460 -0.131 0.000 0.987 52 Y HN 0.448 nan 8.280 nan 0.000 0.502 53 H N -0.231 118.944 119.070 0.174 0.000 2.352 53 H HA -0.125 4.439 4.556 0.015 0.000 0.299 53 H C 2.392 177.773 175.328 0.089 0.000 1.097 53 H CA 1.637 57.745 56.048 0.100 0.000 1.311 53 H CB -0.479 29.313 29.762 0.050 0.000 1.377 53 H HN 0.295 nan 8.280 nan 0.000 0.504 54 L N -0.088 121.260 121.223 0.209 0.000 2.141 54 L HA -0.128 4.221 4.340 0.015 0.000 0.209 54 L C 2.540 179.476 176.870 0.111 0.000 1.094 54 L CA 0.756 55.681 54.840 0.141 0.000 0.763 54 L CB -0.169 41.955 42.059 0.110 0.000 0.908 54 L HN 0.116 nan 8.230 nan 0.000 0.437 55 S N -0.415 115.356 115.700 0.117 0.000 2.387 55 S HA -0.101 4.378 4.470 0.015 0.000 0.226 55 S C 1.833 176.466 174.600 0.054 0.000 1.026 55 S CA 0.902 59.152 58.200 0.083 0.000 0.972 55 S CB -0.007 63.258 63.200 0.108 0.000 0.814 55 S HN 0.369 nan 8.310 nan 0.000 0.477 56 K N 0.793 121.234 120.400 0.068 0.000 2.288 56 K HA 0.138 4.467 4.320 0.015 0.000 0.201 56 K C 1.436 178.071 176.600 0.059 0.000 1.048 56 K CA 0.787 57.104 56.287 0.050 0.000 0.956 56 K CB -0.152 32.381 32.500 0.056 0.000 0.746 56 K HN 0.375 nan 8.250 nan 0.000 0.461 57 M N -0.393 119.254 119.600 0.079 0.000 2.495 57 M HA 0.105 4.594 4.480 0.015 0.000 0.237 57 M C 0.580 176.893 176.300 0.021 0.000 1.131 57 M CA 0.309 55.648 55.300 0.065 0.000 1.032 57 M CB 0.807 33.473 32.600 0.110 0.000 1.513 57 M HN 0.334 nan 8.290 nan 0.000 0.488 58 G N 1.320 110.121 108.800 0.002 0.000 2.160 58 G HA2 -0.177 3.792 3.960 0.015 0.000 0.244 58 G HA3 -0.177 3.792 3.960 0.015 0.000 0.244 58 G C 0.074 174.918 174.900 -0.094 0.000 1.022 58 G CA 0.075 45.146 45.100 -0.048 0.000 0.741 58 G HN 0.661 nan 8.290 nan 0.000 0.508 59 A N 0.036 122.827 122.820 -0.048 0.000 2.287 59 A HA 0.699 5.028 4.320 0.015 0.000 0.273 59 A C 0.414 177.933 177.584 -0.108 0.000 1.091 59 A CA -0.473 51.538 52.037 -0.044 0.000 0.817 59 A CB 0.388 19.415 19.000 0.044 0.000 1.069 59 A HN 0.483 nan 8.150 nan 0.000 0.492 60 H N 0.064 119.166 119.070 0.053 0.000 2.527 60 H HA 0.419 4.984 4.556 0.015 0.000 0.321 60 H C -0.174 175.196 175.328 0.070 0.000 1.087 60 H CA 0.095 56.182 56.048 0.065 0.000 1.337 60 H CB 1.135 30.922 29.762 0.042 0.000 1.440 60 H HN 0.563 nan 8.280 nan 0.000 0.490 61 V N 1.236 121.278 119.914 0.213 0.000 2.680 61 V HA 0.624 4.753 4.120 0.015 0.000 0.309 61 V C -0.485 175.729 176.094 0.199 0.000 1.052 61 V CA -0.780 61.623 62.300 0.170 0.000 0.908 61 V CB 1.902 33.812 31.823 0.146 0.000 1.001 61 V HN 0.393 nan 8.190 nan 0.000 0.431 62 V N 5.727 125.737 119.914 0.161 0.000 2.531 62 V HA 0.595 4.724 4.120 0.015 0.000 0.301 62 V C -0.133 176.112 176.094 0.251 0.000 1.034 62 V CA -0.372 62.046 62.300 0.197 0.000 0.865 62 V CB 1.404 33.282 31.823 0.092 0.000 0.995 62 V HN 0.904 nan 8.190 nan 0.000 0.424 63 L N 3.117 124.506 121.223 0.277 0.000 2.286 63 L HA 0.967 5.316 4.340 0.015 0.000 0.265 63 L C -0.109 176.881 176.870 0.200 0.000 1.012 63 L CA -0.541 54.431 54.840 0.220 0.000 0.818 63 L CB 2.320 44.481 42.059 0.170 0.000 1.337 63 L HN 0.691 nan 8.230 nan 0.000 0.438 64 T N -0.325 114.263 114.554 0.058 0.000 2.827 64 T HA 0.763 5.122 4.350 0.015 0.000 0.328 64 T C -1.867 172.790 174.700 -0.072 0.000 1.598 64 T CA 0.264 62.325 62.100 -0.065 0.000 1.043 64 T CB 1.808 70.356 68.868 -0.533 0.000 1.447 64 T HN 1.212 nan 8.240 nan 0.000 0.491 65 A N 2.187 124.976 122.820 -0.051 0.000 2.402 65 A HA 0.585 4.914 4.320 0.015 0.000 0.295 65 A C 0.311 177.858 177.584 -0.063 0.000 1.001 65 A CA -0.326 51.679 52.037 -0.052 0.000 0.592 65 A CB 0.199 19.184 19.000 -0.024 0.000 1.404 65 A HN 0.804 nan 8.150 nan 0.000 0.493 66 R N 0.309 120.765 120.500 -0.073 0.000 2.093 66 R HA 0.062 4.411 4.340 0.015 0.000 0.224 66 R C 1.075 177.337 176.300 -0.064 0.000 1.101 66 R CA 1.300 57.343 56.100 -0.095 0.000 0.979 66 R CB -0.103 30.148 30.300 -0.082 0.000 0.877 66 R HN 0.663 nan 8.270 nan 0.000 0.441 67 S N 1.474 117.147 115.700 -0.045 0.000 2.423 67 S HA 0.022 4.501 4.470 0.015 0.000 0.302 67 S C 0.789 175.358 174.600 -0.051 0.000 1.143 67 S CA -0.399 57.775 58.200 -0.043 0.000 1.080 67 S CB 0.562 63.738 63.200 -0.041 0.000 1.081 67 S HN 0.192 nan 8.310 nan 0.000 0.522 68 E N 3.555 123.731 120.200 -0.040 0.000 2.153 68 E HA -0.180 4.179 4.350 0.015 0.000 0.194 68 E C 1.578 178.083 176.600 -0.158 0.000 0.988 68 E CA 1.414 57.783 56.400 -0.051 0.000 0.811 68 E CB 0.066 29.778 29.700 0.020 0.000 0.746 68 E HN 0.812 nan 8.360 nan 0.000 0.466 69 E N 0.086 120.222 120.200 -0.108 0.000 2.112 69 E HA -0.071 4.288 4.350 0.015 0.000 0.190 69 E C 2.229 178.755 176.600 -0.124 0.000 0.979 69 E CA 0.697 57.028 56.400 -0.115 0.000 0.814 69 E CB -0.080 29.581 29.700 -0.065 0.000 0.762 69 E HN 0.289 nan 8.360 nan 0.000 0.460 70 G N 1.227 109.969 108.800 -0.097 0.000 2.422 70 G HA2 -0.206 3.763 3.960 0.015 0.000 0.218 70 G HA3 -0.206 3.763 3.960 0.015 0.000 0.218 70 G C 1.567 176.405 174.900 -0.103 0.000 1.140 70 G CA 0.301 45.355 45.100 -0.077 0.000 0.775 70 G HN 0.075 nan 8.290 nan 0.000 0.545 71 L N -0.351 120.777 121.223 -0.158 0.000 2.109 71 L HA -0.072 4.277 4.340 0.015 0.000 0.207 71 L C 3.124 179.788 176.870 -0.342 0.000 1.086 71 L CA 0.923 55.645 54.840 -0.196 0.000 0.760 71 L CB -0.389 41.566 42.059 -0.172 0.000 0.910 71 L HN 0.279 nan 8.230 nan 0.000 0.437 72 Q N 0.151 119.654 119.800 -0.494 0.000 2.050 72 Q HA -0.231 4.118 4.340 0.015 0.000 0.202 72 Q C 2.206 178.107 176.000 -0.165 0.000 0.980 72 Q CA 1.622 57.163 55.803 -0.437 0.000 0.840 72 Q CB -0.038 28.493 28.738 -0.346 0.000 0.898 72 Q HN 0.426 nan 8.270 nan 0.000 0.424 73 K N -0.111 120.225 120.400 -0.106 0.000 2.097 73 K HA -0.112 4.217 4.320 0.015 0.000 0.206 73 K C 2.053 178.669 176.600 0.027 0.000 1.049 73 K CA 1.307 57.576 56.287 -0.030 0.000 0.933 73 K CB -0.032 32.459 32.500 -0.015 0.000 0.717 73 K HN 0.032 nan 8.250 nan 0.000 0.442 74 V N 0.875 120.809 119.914 0.033 0.000 2.379 74 V HA -0.177 3.952 4.120 0.015 0.000 0.245 74 V C 2.212 178.390 176.094 0.140 0.000 1.044 74 V CA 1.264 63.642 62.300 0.130 0.000 1.036 74 V CB -0.198 31.650 31.823 0.042 0.000 0.664 74 V HN 0.063 nan 8.190 nan 0.000 0.453 75 V N -0.397 119.562 119.914 0.076 0.000 2.407 75 V HA -0.255 3.874 4.120 0.015 0.000 0.248 75 V C 2.635 178.774 176.094 0.074 0.000 1.055 75 V CA 2.337 64.698 62.300 0.102 0.000 1.049 75 V CB -0.581 31.328 31.823 0.143 0.000 0.662 75 V HN 0.586 nan 8.190 nan 0.000 0.455 76 S N -0.481 115.245 115.700 0.043 0.000 2.368 76 S HA -0.206 4.273 4.470 0.015 0.000 0.224 76 S C 2.174 176.783 174.600 0.015 0.000 1.029 76 S CA 1.670 59.883 58.200 0.021 0.000 0.988 76 S CB -0.201 63.001 63.200 0.002 0.000 0.838 76 S HN 0.512 nan 8.310 nan 0.000 0.462 77 R N 0.877 121.395 120.500 0.031 0.000 2.075 77 R HA 0.046 4.395 4.340 0.015 0.000 0.232 77 R C 2.398 178.688 176.300 -0.017 0.000 1.126 77 R CA 2.006 58.087 56.100 -0.032 0.000 0.963 77 R CB -1.479 28.785 30.300 -0.059 0.000 0.858 77 R HN 0.498 nan 8.270 nan 0.000 0.435 78 C N 0.169 119.529 119.300 0.100 0.000 2.398 78 C HA -0.088 4.381 4.460 0.015 0.000 0.276 78 C C 2.595 177.613 174.990 0.047 0.000 1.222 78 C CA 0.932 60.019 59.018 0.115 0.000 1.746 78 C CB -1.122 26.708 27.740 0.151 0.000 2.039 78 C HN 0.505 nan 8.230 nan 0.000 0.470 79 L N 0.358 121.601 121.223 0.033 0.000 2.083 79 L HA -0.160 4.189 4.340 0.015 0.000 0.209 79 L C 2.587 179.453 176.870 -0.007 0.000 1.083 79 L CA 1.612 56.460 54.840 0.013 0.000 0.752 79 L CB -0.833 41.231 42.059 0.009 0.000 0.899 79 L HN 0.493 nan 8.230 nan 0.000 0.433 80 E N 0.241 120.428 120.200 -0.022 0.000 2.153 80 E HA -0.183 4.176 4.350 0.015 0.000 0.194 80 E C 2.168 178.739 176.600 -0.049 0.000 0.988 80 E CA 0.872 57.249 56.400 -0.039 0.000 0.811 80 E CB -0.068 29.597 29.700 -0.058 0.000 0.746 80 E HN 0.500 nan 8.360 nan 0.000 0.466 81 L N -0.567 120.624 121.223 -0.053 0.000 2.478 81 L HA 0.081 4.430 4.340 0.015 0.000 0.223 81 L C 1.432 178.288 176.870 -0.024 0.000 1.140 81 L CA 0.617 55.422 54.840 -0.057 0.000 0.842 81 L CB 0.044 42.062 42.059 -0.068 0.000 0.953 81 L HN 0.368 nan 8.230 nan 0.000 0.452 82 G N -0.585 108.206 108.800 -0.015 0.000 2.183 82 G HA2 -0.165 3.804 3.960 0.015 0.000 0.168 82 G HA3 -0.165 3.804 3.960 0.015 0.000 0.168 82 G C 0.362 175.252 174.900 -0.016 0.000 1.008 82 G CA -0.246 44.846 45.100 -0.014 0.000 0.677 82 G HN 0.387 nan 8.290 nan 0.000 0.498 83 A N 0.595 123.413 122.820 -0.003 0.000 2.548 83 A HA 0.674 5.003 4.320 0.015 0.000 0.247 83 A C 1.861 179.418 177.584 -0.044 0.000 1.067 83 A CA 1.168 53.198 52.037 -0.011 0.000 0.757 83 A CB 0.311 19.333 19.000 0.036 0.000 0.996 83 A HN 1.847 nan 8.150 nan 0.000 0.504 84 A N 2.735 125.465 122.820 -0.149 0.000 1.948 84 A HA 0.193 4.522 4.320 0.015 0.000 0.220 84 A C 1.209 178.794 177.584 0.001 0.000 1.177 84 A CA 1.929 53.844 52.037 -0.204 0.000 0.636 84 A CB -0.586 17.981 19.000 -0.723 0.000 0.815 84 A HN 2.197 nan 8.150 nan 0.000 0.449 85 S N -3.879 111.876 115.700 0.092 0.000 2.558 85 S HA 0.641 5.120 4.470 0.015 0.000 0.277 85 S C -0.907 173.846 174.600 0.256 0.000 1.143 85 S CA -0.154 58.192 58.200 0.242 0.000 0.865 85 S CB 1.033 64.516 63.200 0.473 0.000 1.102 85 S HN 1.672 nan 8.310 nan 0.000 0.454 86 A N 1.854 124.778 122.820 0.173 0.000 2.414 86 A HA 0.807 5.136 4.320 0.015 0.000 0.286 86 A C -1.463 176.175 177.584 0.089 0.000 1.073 86 A CA -0.582 51.569 52.037 0.191 0.000 0.727 86 A CB 0.614 19.684 19.000 0.117 0.000 1.215 86 A HN 0.903 nan 8.150 nan 0.000 0.430 87 H N 0.601 119.754 119.070 0.139 0.000 2.637 87 H HA 0.599 5.164 4.556 0.015 0.000 0.363 87 H C -0.850 174.593 175.328 0.192 0.000 1.131 87 H CA -0.544 55.576 56.048 0.120 0.000 1.183 87 H CB 1.198 30.976 29.762 0.027 0.000 1.637 87 H HN 0.710 nan 8.280 nan 0.000 0.531 88 Y N 0.064 120.488 120.300 0.206 0.000 2.457 88 Y HA 0.781 5.339 4.550 0.014 0.000 0.333 88 Y C -0.933 175.083 175.900 0.194 0.000 1.119 88 Y CA -1.395 56.806 58.100 0.170 0.000 1.143 88 Y CB 1.012 39.532 38.460 0.101 0.000 1.230 88 Y HN 0.459 nan 8.280 nan 0.000 0.469 89 I N 2.601 123.334 120.570 0.273 0.000 2.569 89 I HA 0.682 4.861 4.170 0.015 0.000 0.290 89 I C -0.794 175.486 176.117 0.272 0.000 1.088 89 I CA -1.269 60.176 61.300 0.241 0.000 1.047 89 I CB 2.110 40.332 38.000 0.371 0.000 1.237 89 I HN 0.944 nan 8.210 nan 0.000 0.421 90 A N 4.078 127.051 122.820 0.254 0.000 2.337 90 A HA 1.024 5.353 4.320 0.015 0.000 0.331 90 A C -0.051 177.445 177.584 -0.146 0.000 1.137 90 A CA -0.200 51.906 52.037 0.115 0.000 0.807 90 A CB 1.622 20.683 19.000 0.102 0.000 1.250 90 A HN 0.984 nan 8.150 nan 0.000 0.468 91 G N -1.014 107.527 108.800 -0.433 0.000 2.317 91 G HA2 0.509 4.478 3.960 0.015 0.000 0.293 91 G HA3 0.509 4.478 3.960 0.015 0.000 0.293 91 G C -0.842 173.627 174.900 -0.718 0.000 1.287 91 G CA 0.284 44.716 45.100 -1.113 0.000 0.850 91 G HN 1.241 nan 8.290 nan 0.000 0.515 92 T N 0.062 114.205 114.554 -0.686 0.000 2.829 92 T HA 0.507 4.866 4.350 0.015 0.000 0.280 92 T C 0.842 175.520 174.700 -0.038 0.000 0.999 92 T CA -0.587 61.367 62.100 -0.244 0.000 0.983 92 T CB 1.031 69.804 68.868 -0.158 0.000 0.968 92 T HN 0.331 nan 8.240 nan 0.000 0.446 93 M N 3.121 122.730 119.600 0.016 0.000 2.530 93 M HA 0.204 4.693 4.480 0.015 0.000 0.231 93 M C 1.479 177.854 176.300 0.126 0.000 1.180 93 M CA 0.340 55.692 55.300 0.086 0.000 0.985 93 M CB -0.711 31.818 32.600 -0.118 0.000 1.623 93 M HN 0.794 nan 8.290 nan 0.000 0.475 94 E N 0.496 120.748 120.200 0.087 0.000 2.435 94 E HA -0.087 4.272 4.350 0.015 0.000 0.195 94 E C 0.126 176.775 176.600 0.082 0.000 1.029 94 E CA 0.245 56.695 56.400 0.083 0.000 0.865 94 E CB 0.447 30.180 29.700 0.055 0.000 0.833 94 E HN 0.195 nan 8.360 nan 0.000 0.510 95 D N 0.379 120.839 120.400 0.099 0.000 2.412 95 D HA 0.025 4.674 4.640 0.015 0.000 0.224 95 D C 0.874 177.267 176.300 0.156 0.000 1.093 95 D CA -0.250 53.817 54.000 0.112 0.000 0.850 95 D CB 1.015 41.876 40.800 0.102 0.000 1.046 95 D HN 0.008 nan 8.370 nan 0.000 0.507 96 M N 2.305 121.969 119.600 0.108 0.000 2.319 96 M HA -0.074 4.415 4.480 0.015 0.000 0.265 96 M C 1.671 178.024 176.300 0.088 0.000 1.068 96 M CA 0.786 56.140 55.300 0.090 0.000 1.118 96 M CB -0.933 31.700 32.600 0.055 0.000 1.395 96 M HN 0.328 nan 8.290 nan 0.000 0.435 97 T N 0.664 115.279 114.554 0.101 0.000 2.737 97 T HA -0.143 4.216 4.350 0.015 0.000 0.265 97 T C 1.541 176.318 174.700 0.128 0.000 1.038 97 T CA 1.207 63.364 62.100 0.095 0.000 1.144 97 T CB -0.474 68.450 68.868 0.094 0.000 0.866 97 T HN 0.332 nan 8.240 nan 0.000 0.434 98 F N 2.333 122.306 119.950 0.038 0.000 2.171 98 F HA 0.036 4.569 4.527 0.011 0.000 0.300 98 F C 2.363 178.219 175.800 0.094 0.000 1.090 98 F CA 0.790 58.821 58.000 0.051 0.000 1.293 98 F CB -0.606 38.402 39.000 0.013 0.000 1.013 98 F HN 0.135 nan 8.300 nan 0.000 0.486 99 A N 0.324 123.133 122.820 -0.019 0.000 1.972 99 A HA -0.182 4.147 4.320 0.015 0.000 0.219 99 A C 2.020 179.577 177.584 -0.044 0.000 1.169 99 A CA 1.823 53.818 52.037 -0.069 0.000 0.635 99 A CB -0.793 18.243 19.000 0.061 0.000 0.810 99 A HN 0.632 nan 8.150 nan 0.000 0.446 100 E N -0.467 119.714 120.200 -0.031 0.000 2.075 100 E HA -0.103 4.256 4.350 0.015 0.000 0.190 100 E C 1.931 178.487 176.600 -0.074 0.000 0.969 100 E CA 1.170 57.549 56.400 -0.034 0.000 0.815 100 E CB -0.640 29.054 29.700 -0.010 0.000 0.776 100 E HN 0.596 nan 8.360 nan 0.000 0.457 101 Q N -0.555 119.207 119.800 -0.063 0.000 2.170 101 Q HA -0.099 4.250 4.340 0.015 0.000 0.203 101 Q C 1.825 177.752 176.000 -0.122 0.000 0.976 101 Q CA 1.442 57.206 55.803 -0.066 0.000 0.858 101 Q CB -0.311 28.424 28.738 -0.005 0.000 0.907 101 Q HN 0.427 nan 8.270 nan 0.000 0.433 102 F N 0.990 120.727 119.950 -0.355 0.000 2.171 102 F HA -0.225 4.308 4.527 0.009 0.000 0.300 102 F C 1.661 177.316 175.800 -0.242 0.000 1.090 102 F CA 0.997 58.752 58.000 -0.409 0.000 1.293 102 F CB -0.094 38.424 39.000 -0.804 0.000 1.013 102 F HN -0.025 nan 8.300 nan 0.000 0.486 103 I N 0.125 120.327 120.570 -0.613 0.000 2.226 103 I HA -0.219 3.960 4.170 0.015 0.000 0.245 103 I C 2.527 178.388 176.117 -0.427 0.000 1.100 103 I CA 1.093 62.033 61.300 -0.600 0.000 1.374 103 I CB -1.509 36.332 38.000 -0.265 0.000 1.057 103 I HN 0.083 nan 8.210 nan 0.000 0.413 104 V N 1.039 120.784 119.914 -0.282 0.000 2.343 104 V HA -0.262 3.867 4.120 0.015 0.000 0.247 104 V C 2.478 178.451 176.094 -0.201 0.000 1.051 104 V CA 1.658 63.842 62.300 -0.195 0.000 1.036 104 V CB -0.680 31.068 31.823 -0.124 0.000 0.654 104 V HN 0.391 nan 8.190 nan 0.000 0.451 105 K N 0.248 120.517 120.400 -0.218 0.000 2.147 105 K HA -0.082 4.247 4.320 0.015 0.000 0.205 105 K C 2.211 178.661 176.600 -0.249 0.000 1.049 105 K CA 1.392 57.567 56.287 -0.186 0.000 0.936 105 K CB -0.351 32.077 32.500 -0.120 0.000 0.722 105 K HN 0.482 nan 8.250 nan 0.000 0.446 106 A N 0.798 123.381 122.820 -0.394 0.000 2.014 106 A HA -0.013 4.316 4.320 0.015 0.000 0.218 106 A C 2.245 179.659 177.584 -0.285 0.000 1.163 106 A CA 1.550 53.352 52.037 -0.393 0.000 0.652 106 A CB -0.578 18.029 19.000 -0.654 0.000 0.808 106 A HN 0.405 nan 8.150 nan 0.000 0.449 107 G N -0.662 107.984 108.800 -0.258 0.000 2.551 107 G HA2 -0.043 3.926 3.960 0.015 0.000 0.216 107 G HA3 -0.043 3.926 3.960 0.015 0.000 0.216 107 G C 1.572 176.374 174.900 -0.165 0.000 1.137 107 G CA 0.654 45.640 45.100 -0.189 0.000 0.798 107 G HN 0.532 nan 8.290 nan 0.000 0.536 108 K N -0.225 120.075 120.400 -0.167 0.000 2.186 108 K HA 0.250 4.579 4.320 0.015 0.000 0.202 108 K C 2.259 178.762 176.600 -0.161 0.000 1.052 108 K CA 0.135 56.338 56.287 -0.140 0.000 0.965 108 K CB -0.079 32.351 32.500 -0.116 0.000 0.746 108 K HN 0.214 nan 8.250 nan 0.000 0.457 109 L N 0.259 121.355 121.223 -0.212 0.000 2.141 109 L HA -0.072 4.277 4.340 0.015 0.000 0.209 109 L C 2.219 178.912 176.870 -0.295 0.000 1.094 109 L CA 1.106 55.770 54.840 -0.293 0.000 0.763 109 L CB -0.126 41.661 42.059 -0.453 0.000 0.908 109 L HN 0.209 nan 8.230 nan 0.000 0.437 110 M N -1.482 117.967 119.600 -0.251 0.000 2.461 110 M HA 0.230 4.719 4.480 0.015 0.000 0.255 110 M C 1.157 177.326 176.300 -0.218 0.000 1.137 110 M CA 0.620 55.769 55.300 -0.252 0.000 1.086 110 M CB 0.661 33.140 32.600 -0.202 0.000 1.356 110 M HN 0.315 nan 8.290 nan 0.000 0.487 111 G N 1.783 110.483 108.800 -0.167 0.000 2.198 111 G HA2 -0.023 3.946 3.960 0.015 0.000 0.257 111 G HA3 -0.023 3.946 3.960 0.015 0.000 0.257 111 G C 0.236 175.070 174.900 -0.111 0.000 1.042 111 G CA 0.093 45.116 45.100 -0.128 0.000 0.791 111 G HN 0.839 nan 8.290 nan 0.000 0.502 112 G N -1.815 106.917 108.800 -0.112 0.000 2.357 112 G HA2 0.571 4.540 3.960 0.015 0.000 0.289 112 G HA3 0.571 4.540 3.960 0.015 0.000 0.289 112 G C -1.508 173.339 174.900 -0.088 0.000 1.302 112 G CA -0.079 44.968 45.100 -0.088 0.000 0.936 112 G HN 1.821 nan 8.290 nan 0.000 0.513 113 L N -0.367 120.818 121.223 -0.064 0.000 2.639 113 L HA 0.697 5.046 4.340 0.015 0.000 0.264 113 L C -0.508 176.343 176.870 -0.031 0.000 0.948 113 L CA -0.429 54.378 54.840 -0.056 0.000 0.912 113 L CB 1.921 43.935 42.059 -0.074 0.000 1.294 113 L HN 0.561 nan 8.230 nan 0.000 0.412 114 D N 3.802 124.193 120.400 -0.014 0.000 2.324 114 D HA 0.216 4.865 4.640 0.015 0.000 0.212 114 D C 0.023 176.321 176.300 -0.002 0.000 0.984 114 D CA 0.887 54.886 54.000 -0.001 0.000 0.885 114 D CB 0.643 41.454 40.800 0.017 0.000 0.996 114 D HN 0.504 nan 8.370 nan 0.000 0.505 115 M N 1.257 120.855 119.600 -0.005 0.000 2.238 115 M HA 0.249 4.738 4.480 0.015 0.000 0.278 115 M C -2.162 174.127 176.300 -0.019 0.000 1.040 115 M CA -0.767 54.527 55.300 -0.009 0.000 0.969 115 M CB 2.241 34.844 32.600 0.005 0.000 1.694 115 M HN -0.195 nan 8.290 nan 0.000 0.472 116 L N 7.034 128.235 121.223 -0.037 0.000 2.280 116 L HA 0.636 4.985 4.340 0.015 0.000 0.287 116 L C -1.665 175.159 176.870 -0.076 0.000 1.023 116 L CA -0.041 54.772 54.840 -0.047 0.000 0.819 116 L CB 1.107 43.135 42.059 -0.051 0.000 1.212 116 L HN 0.712 nan 8.230 nan 0.000 0.420 117 I N 6.703 127.235 120.570 -0.063 0.000 2.359 117 I HA 0.276 4.455 4.170 0.015 0.000 0.284 117 I C -0.683 175.353 176.117 -0.135 0.000 1.018 117 I CA -0.426 60.819 61.300 -0.092 0.000 1.173 117 I CB 1.094 39.063 38.000 -0.052 0.000 1.326 117 I HN 0.470 nan 8.210 nan 0.000 0.462 118 L N 6.475 127.540 121.223 -0.263 0.000 2.261 118 L HA 0.326 4.675 4.340 0.015 0.000 0.289 118 L C 0.547 177.208 176.870 -0.347 0.000 1.059 118 L CA 0.059 54.575 54.840 -0.540 0.000 0.816 118 L CB 0.524 41.955 42.059 -1.046 0.000 1.191 118 L HN 0.636 nan 8.230 nan 0.000 0.431 119 N N 0.946 119.527 118.700 -0.199 0.000 2.372 119 N HA -0.058 4.691 4.740 0.015 0.000 0.242 119 N C 0.603 176.141 175.510 0.047 0.000 1.124 119 N CA -0.315 52.729 53.050 -0.010 0.000 0.824 119 N CB 0.416 38.906 38.487 0.005 0.000 1.468 119 N HN 0.627 nan 8.380 nan 0.000 0.470 120 H N 1.140 120.291 119.070 0.135 0.000 2.998 120 H HA 0.238 4.799 4.556 0.008 0.000 0.353 120 H C 0.242 175.717 175.328 0.245 0.000 1.099 120 H CA 0.597 56.739 56.048 0.156 0.000 1.393 120 H CB 0.432 30.264 29.762 0.117 0.000 1.343 120 H HN 0.363 nan 8.280 nan 0.000 0.609 121 I N -1.695 119.023 120.570 0.247 0.000 2.913 121 I HA 0.343 4.522 4.170 0.015 0.000 0.302 121 I C -0.186 176.057 176.117 0.210 0.000 1.246 121 I CA -1.180 60.245 61.300 0.208 0.000 1.010 121 I CB 2.411 40.531 38.000 0.200 0.000 1.259 121 I HN 0.589 nan 8.210 nan 0.000 0.434 122 T N 1.461 116.128 114.554 0.189 0.000 2.868 122 T HA 0.082 4.441 4.350 0.015 0.000 0.292 122 T C 0.039 174.801 174.700 0.104 0.000 1.028 122 T CA -0.165 62.019 62.100 0.141 0.000 1.059 122 T CB 0.719 69.664 68.868 0.128 0.000 0.991 122 T HN 0.739 nan 8.240 nan 0.000 0.531 123 Q N 2.730 122.572 119.800 0.070 0.000 2.339 123 Q HA 0.006 4.354 4.340 0.015 0.000 0.308 123 Q C -0.620 175.401 176.000 0.035 0.000 1.097 123 Q CA 0.879 56.706 55.803 0.041 0.000 1.007 123 Q CB -0.179 28.576 28.738 0.027 0.000 1.051 123 Q HN 0.721 nan 8.270 nan 0.000 0.381 124 T N 2.709 117.266 114.554 0.005 0.000 2.888 124 T HA 0.517 4.876 4.350 0.015 0.000 0.284 124 T C -0.520 174.152 174.700 -0.046 0.000 1.017 124 T CA -0.603 61.481 62.100 -0.026 0.000 1.022 124 T CB 1.726 70.520 68.868 -0.122 0.000 1.013 124 T HN 0.511 nan 8.240 nan 0.000 0.465 125 S N 0.969 116.649 115.700 -0.033 0.000 2.632 125 S HA 0.707 5.186 4.470 0.015 0.000 0.289 125 S C -1.353 173.231 174.600 -0.027 0.000 1.115 125 S CA -0.752 57.429 58.200 -0.032 0.000 0.889 125 S CB 0.690 63.886 63.200 -0.007 0.000 1.116 125 S HN 0.405 nan 8.310 nan 0.000 0.486 126 L N 3.376 124.585 121.223 -0.024 0.000 2.331 126 L HA 0.677 5.026 4.340 0.015 0.000 0.278 126 L C -0.023 176.866 176.870 0.032 0.000 1.106 126 L CA 0.815 55.655 54.840 0.001 0.000 0.824 126 L CB 0.834 42.887 42.059 -0.010 0.000 1.142 126 L HN 0.879 nan 8.230 nan 0.000 0.443 127 S N 2.459 118.197 115.700 0.064 0.000 2.678 127 S HA 0.412 4.891 4.470 0.015 0.000 0.290 127 S C -1.011 173.668 174.600 0.131 0.000 1.047 127 S CA -1.150 57.102 58.200 0.087 0.000 0.851 127 S CB -0.097 63.161 63.200 0.098 0.000 1.058 127 S HN 0.367 nan 8.310 nan 0.000 0.451 128 L N 2.360 123.660 121.223 0.129 0.000 2.490 128 L HA 0.304 4.653 4.340 0.015 0.000 0.274 128 L C 0.330 177.363 176.870 0.271 0.000 1.201 128 L CA -0.310 54.629 54.840 0.164 0.000 0.869 128 L CB -0.023 42.093 42.059 0.095 0.000 1.123 128 L HN 0.745 nan 8.230 nan 0.000 0.484 129 F N 4.653 124.683 119.950 0.133 0.000 2.495 129 F HA 0.140 4.676 4.527 0.015 0.000 0.365 129 F C 0.635 176.549 175.800 0.190 0.000 1.090 129 F CA -0.121 57.949 58.000 0.116 0.000 1.235 129 F CB 0.108 39.135 39.000 0.045 0.000 1.119 129 F HN 0.475 nan 8.300 nan 0.000 0.562 130 H N 4.942 123.636 119.070 -0.627 0.000 2.750 130 H HA 0.231 4.797 4.556 0.017 0.000 0.261 130 H C -0.513 174.529 175.328 -0.477 0.000 1.387 130 H CA -0.651 55.175 56.048 -0.369 0.000 1.557 130 H CB 0.282 29.947 29.762 -0.161 0.000 1.756 130 H HN 0.843 nan 8.280 nan 0.000 0.580 131 D N 1.549 121.620 120.400 -0.548 0.000 3.102 131 D HA -0.138 4.511 4.640 0.015 0.000 0.210 131 D C -1.007 175.112 176.300 -0.302 0.000 1.077 131 D CA 0.352 54.206 54.000 -0.244 0.000 0.969 131 D CB -0.759 39.971 40.800 -0.116 0.000 1.084 131 D HN 0.713 nan 8.370 nan 0.000 0.432 132 D N 1.689 121.746 120.400 -0.572 0.000 2.563 132 D HA 0.125 4.774 4.640 0.015 0.000 0.222 132 D C 1.790 178.110 176.300 0.034 0.000 1.145 132 D CA -0.308 53.531 54.000 -0.269 0.000 1.001 132 D CB 0.185 40.768 40.800 -0.361 0.000 1.049 132 D HN 0.442 nan 8.370 nan 0.000 0.515 133 I N 1.605 122.133 120.570 -0.071 0.000 2.286 133 I HA -0.272 3.906 4.170 0.015 0.000 0.248 133 I C 1.622 177.655 176.117 -0.139 0.000 1.115 133 I CA 1.253 62.476 61.300 -0.129 0.000 1.392 133 I CB 0.156 37.965 38.000 -0.319 0.000 1.065 133 I HN 0.333 nan 8.210 nan 0.000 0.418 134 H N 0.057 119.144 119.070 0.029 0.000 2.403 134 H HA 0.010 4.574 4.556 0.013 0.000 0.298 134 H C 2.561 177.907 175.328 0.029 0.000 1.059 134 H CA 1.356 57.416 56.048 0.021 0.000 1.363 134 H CB -0.189 29.573 29.762 -0.000 0.000 1.410 134 H HN 0.343 nan 8.280 nan 0.000 0.528 135 S N 0.374 116.151 115.700 0.129 0.000 2.355 135 S HA -0.090 4.389 4.470 0.015 0.000 0.222 135 S C 2.578 177.251 174.600 0.122 0.000 1.031 135 S CA 1.012 59.272 58.200 0.100 0.000 0.993 135 S CB -0.301 62.931 63.200 0.054 0.000 0.859 135 S HN 0.095 nan 8.310 nan 0.000 0.453 136 V N 2.190 122.193 119.914 0.149 0.000 2.287 136 V HA -0.220 3.909 4.120 0.015 0.000 0.248 136 V C 2.524 178.666 176.094 0.081 0.000 1.053 136 V CA 2.011 64.387 62.300 0.127 0.000 1.027 136 V CB -0.678 31.214 31.823 0.115 0.000 0.646 136 V HN 0.392 nan 8.190 nan 0.000 0.447 137 R N 0.769 121.314 120.500 0.075 0.000 2.082 137 R HA -0.236 4.113 4.340 0.015 0.000 0.234 137 R C 2.666 179.015 176.300 0.082 0.000 1.136 137 R CA 2.302 58.444 56.100 0.070 0.000 0.935 137 R CB -0.315 30.029 30.300 0.073 0.000 0.842 137 R HN 0.658 nan 8.270 nan 0.000 0.430 138 R N -0.209 120.347 120.500 0.092 0.000 2.091 138 R HA -0.088 4.261 4.340 0.015 0.000 0.238 138 R C 2.160 178.516 176.300 0.095 0.000 1.136 138 R CA 1.718 57.871 56.100 0.089 0.000 0.959 138 R CB -1.085 29.265 30.300 0.083 0.000 0.856 138 R HN 0.074 nan 8.270 nan 0.000 0.437 139 V N 1.452 121.425 119.914 0.098 0.000 2.287 139 V HA -0.276 3.853 4.120 0.015 0.000 0.248 139 V C 2.558 178.707 176.094 0.092 0.000 1.053 139 V CA 1.968 64.330 62.300 0.104 0.000 1.027 139 V CB -0.427 31.464 31.823 0.113 0.000 0.646 139 V HN 0.347 nan 8.190 nan 0.000 0.447 140 M N -0.739 118.911 119.600 0.082 0.000 2.117 140 M HA -0.142 4.347 4.480 0.015 0.000 0.262 140 M C 2.240 178.622 176.300 0.136 0.000 1.065 140 M CA 1.644 57.000 55.300 0.094 0.000 1.114 140 M CB -1.204 31.438 32.600 0.071 0.000 1.361 140 M HN 0.438 nan 8.290 nan 0.000 0.408 141 E N -0.109 120.157 120.200 0.111 0.000 2.051 141 E HA -0.116 4.242 4.350 0.015 0.000 0.192 141 E C 2.249 178.922 176.600 0.122 0.000 0.991 141 E CA 1.318 57.780 56.400 0.103 0.000 0.799 141 E CB -0.345 29.409 29.700 0.089 0.000 0.748 141 E HN 0.354 nan 8.360 nan 0.000 0.449 142 V N 2.039 122.035 119.914 0.136 0.000 2.407 142 V HA -0.140 3.989 4.120 0.015 0.000 0.245 142 V C 1.604 177.813 176.094 0.193 0.000 1.041 142 V CA 1.473 63.892 62.300 0.198 0.000 1.040 142 V CB -0.404 31.531 31.823 0.187 0.000 0.671 142 V HN 0.143 nan 8.190 nan 0.000 0.455 143 N N -1.222 117.514 118.700 0.059 0.000 2.424 143 N HA 0.061 4.810 4.740 0.015 0.000 0.178 143 N C 1.197 176.496 175.510 -0.351 0.000 1.060 143 N CA 0.714 53.672 53.050 -0.153 0.000 0.901 143 N CB 0.253 38.698 38.487 -0.069 0.000 0.979 143 N HN 0.539 nan 8.380 nan 0.000 0.451 144 F N -0.325 119.468 119.950 -0.262 0.000 2.495 144 F HA 0.302 4.763 4.527 -0.110 0.000 0.272 144 F C 1.486 177.231 175.800 -0.091 0.000 0.919 144 F CA -0.073 57.781 58.000 -0.244 0.000 1.178 144 F CB -0.349 38.541 39.000 -0.184 0.000 1.030 144 F HN -0.241 nan 8.300 nan 0.000 0.777 145 L N 1.027 122.161 121.223 -0.150 0.000 2.017 145 L HA -0.183 4.166 4.340 0.015 0.000 0.208 145 L C 2.767 179.561 176.870 -0.127 0.000 1.073 145 L CA 2.299 56.992 54.840 -0.244 0.000 0.745 145 L CB -1.111 40.926 42.059 -0.037 0.000 0.894 145 L HN 0.383 nan 8.230 nan 0.000 0.432 146 S N -2.145 113.612 115.700 0.095 0.000 2.423 146 S HA -0.190 4.289 4.470 0.015 0.000 0.231 146 S C 2.033 176.803 174.600 0.284 0.000 1.014 146 S CA 0.669 58.994 58.200 0.209 0.000 0.965 146 S CB -0.765 62.633 63.200 0.330 0.000 0.785 146 S HN 0.320 nan 8.310 nan 0.000 0.495 147 Y N 2.037 122.355 120.300 0.030 0.000 2.114 147 Y HA -0.013 4.543 4.550 0.009 0.000 0.284 147 Y C 2.834 178.783 175.900 0.082 0.000 1.143 147 Y CA 0.262 58.422 58.100 0.101 0.000 1.135 147 Y CB -1.140 37.426 38.460 0.177 0.000 0.980 147 Y HN 0.133 nan 8.280 nan 0.000 0.499 148 V N -1.010 118.838 119.914 -0.111 0.000 2.295 148 V HA -0.255 3.874 4.120 0.015 0.000 0.246 148 V C 2.365 178.409 176.094 -0.083 0.000 1.049 148 V CA 1.489 63.599 62.300 -0.318 0.000 1.024 148 V CB -0.985 30.270 31.823 -0.946 0.000 0.648 148 V HN 0.219 nan 8.190 nan 0.000 0.447 149 V N -0.374 119.494 119.914 -0.077 0.000 2.252 149 V HA -0.387 3.742 4.120 0.015 0.000 0.249 149 V C 2.339 178.452 176.094 0.032 0.000 1.056 149 V CA 2.717 65.011 62.300 -0.011 0.000 1.022 149 V CB -0.599 31.229 31.823 0.008 0.000 0.641 149 V HN 0.472 nan 8.190 nan 0.000 0.445 150 M N 0.340 119.979 119.600 0.064 0.000 2.319 150 M HA -0.096 4.393 4.480 0.015 0.000 0.265 150 M C 2.400 178.739 176.300 0.065 0.000 1.068 150 M CA 1.671 57.006 55.300 0.058 0.000 1.118 150 M CB -0.404 32.242 32.600 0.076 0.000 1.395 150 M HN 0.603 nan 8.290 nan 0.000 0.435 151 S N -1.012 114.769 115.700 0.135 0.000 2.368 151 S HA -0.144 4.335 4.470 0.015 0.000 0.224 151 S C 1.963 176.642 174.600 0.131 0.000 1.029 151 S CA 1.795 60.106 58.200 0.184 0.000 0.988 151 S CB -0.773 62.694 63.200 0.445 0.000 0.838 151 S HN 0.469 nan 8.310 nan 0.000 0.462 152 T N 0.989 115.613 114.554 0.116 0.000 2.942 152 T HA 0.255 4.614 4.350 0.015 0.000 0.265 152 T C 1.887 176.610 174.700 0.037 0.000 1.062 152 T CA 1.190 63.339 62.100 0.082 0.000 1.139 152 T CB -0.758 68.157 68.868 0.080 0.000 0.883 152 T HN 0.552 nan 8.240 nan 0.000 0.468 153 A N 0.511 123.343 122.820 0.020 0.000 2.015 153 A HA 0.440 4.769 4.320 0.015 0.000 0.219 153 A C 2.434 180.000 177.584 -0.030 0.000 1.163 153 A CA 1.566 53.595 52.037 -0.012 0.000 0.646 153 A CB -0.771 18.212 19.000 -0.028 0.000 0.806 153 A HN 0.647 nan 8.150 nan 0.000 0.448 154 A N -1.369 121.440 122.820 -0.019 0.000 2.267 154 A HA 0.371 4.700 4.320 0.015 0.000 0.213 154 A C 1.793 179.365 177.584 -0.019 0.000 1.192 154 A CA 0.674 52.688 52.037 -0.039 0.000 0.851 154 A CB -0.282 18.692 19.000 -0.043 0.000 0.881 154 A HN 0.454 nan 8.150 nan 0.000 0.494 155 L N 0.438 121.664 121.223 0.005 0.000 2.109 155 L HA 0.074 4.423 4.340 0.015 0.000 0.207 155 L C -0.984 175.886 176.870 -0.001 0.000 1.086 155 L CA 1.781 56.629 54.840 0.013 0.000 0.760 155 L CB -0.792 41.288 42.059 0.035 0.000 0.910 155 L HN 0.113 nan 8.230 nan 0.000 0.437 156 P HA -0.169 nan 4.420 nan 0.000 0.215 156 P C 1.949 179.235 177.300 -0.022 0.000 1.157 156 P CA 1.813 64.904 63.100 -0.014 0.000 0.868 156 P CB -0.052 31.638 31.700 -0.017 0.000 0.788 157 M N -2.204 117.376 119.600 -0.032 0.000 2.229 157 M HA -0.100 4.389 4.480 0.015 0.000 0.264 157 M C 1.883 178.164 176.300 -0.032 0.000 1.063 157 M CA 1.259 56.535 55.300 -0.040 0.000 1.114 157 M CB -0.634 31.931 32.600 -0.059 0.000 1.387 157 M HN -0.064 nan 8.290 nan 0.000 0.420 158 L N 0.340 121.548 121.223 -0.025 0.000 2.109 158 L HA -0.108 4.241 4.340 0.015 0.000 0.207 158 L C 2.162 179.025 176.870 -0.011 0.000 1.086 158 L CA 1.768 56.597 54.840 -0.017 0.000 0.760 158 L CB -0.361 41.691 42.059 -0.011 0.000 0.910 158 L HN 0.122 nan 8.230 nan 0.000 0.437 159 K N -0.973 119.421 120.400 -0.009 0.000 2.147 159 K HA -0.246 4.083 4.320 0.015 0.000 0.205 159 K C 2.026 178.620 176.600 -0.011 0.000 1.049 159 K CA 1.555 57.837 56.287 -0.008 0.000 0.936 159 K CB -0.121 32.375 32.500 -0.006 0.000 0.722 159 K HN 0.421 nan 8.250 nan 0.000 0.446 160 Q N 0.757 120.548 119.800 -0.014 0.000 2.224 160 Q HA -0.101 4.248 4.340 0.015 0.000 0.203 160 Q C 1.440 177.432 176.000 -0.014 0.000 0.970 160 Q CA 1.662 57.456 55.803 -0.016 0.000 0.865 160 Q CB 0.198 28.924 28.738 -0.021 0.000 0.922 160 Q HN 0.253 nan 8.270 nan 0.000 0.445 161 S N -0.732 114.959 115.700 -0.014 0.000 2.540 161 S HA 0.137 4.616 4.470 0.015 0.000 0.218 161 S C 0.058 174.654 174.600 -0.006 0.000 0.977 161 S CA -0.144 58.050 58.200 -0.010 0.000 0.918 161 S CB 0.137 63.330 63.200 -0.012 0.000 0.806 161 S HN 0.431 nan 8.310 nan 0.000 0.496 162 N N 2.040 120.737 118.700 -0.005 0.000 2.688 162 N HA -0.110 4.639 4.740 0.015 0.000 0.258 162 N C 0.370 175.881 175.510 0.001 0.000 1.016 162 N CA 0.953 54.002 53.050 -0.001 0.000 0.747 162 N CB -1.478 37.009 38.487 -0.000 0.000 0.895 162 N HN 0.707 nan 8.380 nan 0.000 0.543 163 G N -0.471 108.328 108.800 -0.002 0.000 2.543 163 G HA2 0.696 4.665 3.960 0.015 0.000 0.267 163 G HA3 0.696 4.665 3.960 0.015 0.000 0.267 163 G C -0.072 174.826 174.900 -0.003 0.000 1.406 163 G CA 0.331 45.430 45.100 -0.002 0.000 1.048 163 G HN 0.548 nan 8.290 nan 0.000 0.548 164 S N -1.692 114.003 115.700 -0.009 0.000 2.541 164 S HA 0.676 5.155 4.470 0.015 0.000 0.271 164 S C -1.038 173.540 174.600 -0.037 0.000 1.133 164 S CA -0.778 57.410 58.200 -0.018 0.000 0.876 164 S CB 1.675 64.866 63.200 -0.014 0.000 1.105 164 S HN 0.506 nan 8.310 nan 0.000 0.470 165 I N 1.693 122.229 120.570 -0.058 0.000 2.493 165 I HA 0.683 4.862 4.170 0.015 0.000 0.298 165 I C 0.093 176.133 176.117 -0.130 0.000 0.998 165 I CA -1.016 60.223 61.300 -0.102 0.000 1.137 165 I CB 1.977 39.897 38.000 -0.134 0.000 1.310 165 I HN 0.919 nan 8.210 nan 0.000 0.445 166 A N 6.084 128.819 122.820 -0.142 0.000 2.258 166 A HA 0.676 5.005 4.320 0.015 0.000 0.316 166 A C -0.663 176.803 177.584 -0.197 0.000 1.279 166 A CA -0.451 51.498 52.037 -0.146 0.000 0.876 166 A CB 0.797 19.731 19.000 -0.110 0.000 1.170 166 A HN 0.453 nan 8.150 nan 0.000 0.520 167 V N 5.326 125.115 119.914 -0.209 0.000 2.293 167 V HA 0.188 4.317 4.120 0.015 0.000 0.275 167 V C -0.315 175.743 176.094 -0.059 0.000 1.021 167 V CA -0.513 61.675 62.300 -0.186 0.000 0.815 167 V CB 0.746 32.365 31.823 -0.340 0.000 1.025 167 V HN 0.701 nan 8.190 nan 0.000 0.448 168 I N 4.034 124.607 120.570 0.005 0.000 2.421 168 I HA 0.284 4.463 4.170 0.015 0.000 0.291 168 I C 0.747 176.880 176.117 0.028 0.000 1.089 168 I CA 1.055 62.359 61.300 0.007 0.000 1.354 168 I CB 0.541 38.553 38.000 0.020 0.000 1.413 168 I HN 0.636 nan 8.210 nan 0.000 0.513 169 S N 4.530 120.218 115.700 -0.020 0.000 2.841 169 S HA 0.743 5.222 4.470 0.015 0.000 0.274 169 S C -0.280 174.309 174.600 -0.018 0.000 1.044 169 S CA -0.338 57.837 58.200 -0.041 0.000 0.952 169 S CB 1.659 64.812 63.200 -0.078 0.000 1.331 169 S HN 0.672 nan 8.310 nan 0.000 0.610 170 S N -0.704 114.979 115.700 -0.028 0.000 2.550 170 S HA 0.430 4.909 4.470 0.015 0.000 0.270 170 S C 0.650 175.292 174.600 0.070 0.000 1.145 170 S CA -0.679 57.554 58.200 0.055 0.000 0.852 170 S CB 0.623 63.913 63.200 0.151 0.000 1.119 170 S HN 0.625 nan 8.310 nan 0.000 0.465 171 L N 2.206 123.515 121.223 0.143 0.000 2.137 171 L HA -0.124 4.225 4.340 0.015 0.000 0.213 171 L C 2.416 179.489 176.870 0.339 0.000 1.085 171 L CA 1.854 56.834 54.840 0.233 0.000 0.760 171 L CB -0.688 41.569 42.059 0.330 0.000 0.893 171 L HN 0.809 nan 8.230 nan 0.000 0.434 172 A N -0.202 122.876 122.820 0.429 0.000 2.261 172 A HA 0.206 4.535 4.320 0.015 0.000 0.208 172 A C 1.767 179.553 177.584 0.336 0.000 1.223 172 A CA 0.871 53.225 52.037 0.530 0.000 0.833 172 A CB -0.637 18.704 19.000 0.569 0.000 0.830 172 A HN 0.434 nan 8.150 nan 0.000 0.483 173 G N -1.650 107.183 108.800 0.055 0.000 3.377 173 G HA2 0.248 4.217 3.960 0.015 0.000 0.257 173 G HA3 0.248 4.217 3.960 0.015 0.000 0.257 173 G C 1.079 175.489 174.900 -0.816 0.000 1.038 173 G CA -0.035 44.889 45.100 -0.294 0.000 0.809 173 G HN 0.234 nan 8.290 nan 0.000 0.526 174 K N -0.282 119.847 120.400 -0.452 0.000 2.504 174 K HA 0.264 4.593 4.320 0.015 0.000 0.203 174 K C 0.503 177.055 176.600 -0.080 0.000 1.350 174 K CA 0.518 56.586 56.287 -0.366 0.000 0.953 174 K CB 1.268 33.717 32.500 -0.085 0.000 1.243 174 K HN 0.336 nan 8.250 nan 0.000 0.534 175 V N -0.676 119.306 119.914 0.112 0.000 3.160 175 V HA 0.704 4.833 4.120 0.015 0.000 0.310 175 V C -0.488 175.686 176.094 0.133 0.000 1.181 175 V CA -0.881 61.499 62.300 0.133 0.000 1.047 175 V CB 1.626 33.410 31.823 -0.066 0.000 1.068 175 V HN 0.203 nan 8.190 nan 0.000 0.441 176 T N -0.371 114.147 114.554 -0.059 0.000 2.888 176 T HA 0.820 5.179 4.350 0.015 0.000 0.284 176 T C -1.211 173.318 174.700 -0.285 0.000 1.017 176 T CA -0.426 61.638 62.100 -0.059 0.000 1.022 176 T CB 1.384 70.215 68.868 -0.062 0.000 1.013 176 T HN 0.751 nan 8.240 nan 0.000 0.465 177 Y N 0.809 121.165 120.300 0.093 0.000 2.499 177 Y HA 0.570 5.127 4.550 0.013 0.000 0.347 177 Y C -2.203 173.733 175.900 0.061 0.000 0.987 177 Y CA -2.598 55.547 58.100 0.075 0.000 1.044 177 Y CB 1.396 39.907 38.460 0.085 0.000 1.245 177 Y HN 0.566 nan 8.280 nan 0.000 0.461 178 P HA 0.147 nan 4.420 nan 0.000 0.269 178 P C -0.180 177.201 177.300 0.136 0.000 1.209 178 P CA 0.108 63.288 63.100 0.133 0.000 0.776 178 P CB 0.797 32.556 31.700 0.099 0.000 0.876 179 M N -1.020 118.653 119.600 0.123 0.000 3.042 179 M HA -0.151 4.338 4.480 0.015 0.000 0.223 179 M C 0.103 176.475 176.300 0.119 0.000 0.549 179 M CA 0.406 55.775 55.300 0.115 0.000 0.846 179 M CB -2.020 30.629 32.600 0.081 0.000 3.013 179 M HN 0.227 nan 8.290 nan 0.000 0.338 180 V N -0.605 119.397 119.914 0.147 0.000 3.028 180 V HA 0.616 4.745 4.120 0.015 0.000 0.418 180 V C 1.072 177.279 176.094 0.188 0.000 1.433 180 V CA 0.775 63.178 62.300 0.170 0.000 1.543 180 V CB 0.829 32.764 31.823 0.186 0.000 1.329 180 V HN 0.396 nan 8.190 nan 0.000 0.646 181 A N 1.680 124.583 122.820 0.140 0.000 1.898 181 A HA 0.109 4.438 4.320 0.015 0.000 0.216 181 A C -0.038 177.553 177.584 0.012 0.000 1.181 181 A CA 2.089 54.139 52.037 0.022 0.000 0.620 181 A CB -1.197 17.743 19.000 -0.100 0.000 0.819 181 A HN 0.629 nan 8.150 nan 0.000 0.442 182 P HA -0.142 nan 4.420 nan 0.000 0.214 182 P C 1.577 178.950 177.300 0.121 0.000 1.162 182 P CA 1.127 64.283 63.100 0.094 0.000 0.874 182 P CB -0.258 31.550 31.700 0.180 0.000 0.784 183 Y N 0.578 120.906 120.300 0.047 0.000 2.151 183 Y HA -0.245 4.317 4.550 0.020 0.000 0.284 183 Y C 2.618 178.555 175.900 0.062 0.000 1.166 183 Y CA 2.203 60.332 58.100 0.049 0.000 1.163 183 Y CB -0.952 37.543 38.460 0.058 0.000 0.974 183 Y HN -0.100 nan 8.280 nan 0.000 0.511 184 S N -0.125 115.665 115.700 0.150 0.000 2.402 184 S HA -0.116 4.363 4.470 0.015 0.000 0.229 184 S C 2.196 176.806 174.600 0.016 0.000 1.021 184 S CA 0.955 59.211 58.200 0.094 0.000 0.974 184 S CB -0.763 62.529 63.200 0.153 0.000 0.800 184 S HN 0.634 nan 8.310 nan 0.000 0.484 185 A N 1.218 123.993 122.820 -0.075 0.000 1.972 185 A HA -0.036 4.293 4.320 0.015 0.000 0.219 185 A C 2.371 179.890 177.584 -0.109 0.000 1.169 185 A CA 1.981 53.939 52.037 -0.132 0.000 0.635 185 A CB -0.964 17.946 19.000 -0.150 0.000 0.810 185 A HN 0.792 nan 8.150 nan 0.000 0.446 186 S N -1.223 114.410 115.700 -0.113 0.000 2.496 186 S HA 0.020 4.499 4.470 0.015 0.000 0.224 186 S C 1.685 176.194 174.600 -0.152 0.000 0.996 186 S CA 0.803 58.915 58.200 -0.147 0.000 0.927 186 S CB 0.032 63.174 63.200 -0.097 0.000 0.774 186 S HN 0.402 nan 8.310 nan 0.000 0.524 187 K N 0.818 121.136 120.400 -0.136 0.000 2.128 187 K HA 0.292 4.620 4.320 0.015 0.000 0.202 187 K C 1.526 178.116 176.600 -0.016 0.000 1.050 187 K CA 0.465 56.680 56.287 -0.120 0.000 0.966 187 K CB -0.852 31.519 32.500 -0.216 0.000 0.759 187 K HN 0.397 nan 8.250 nan 0.000 0.454 188 F N 2.093 121.963 119.950 -0.134 0.000 2.091 188 F HA -0.227 4.304 4.527 0.007 0.000 0.299 188 F C 2.442 178.170 175.800 -0.120 0.000 1.103 188 F CA 1.601 59.543 58.000 -0.096 0.000 1.228 188 F CB -0.930 38.012 39.000 -0.097 0.000 0.984 188 F HN 0.037 nan 8.300 nan 0.000 0.477 189 A N -0.094 122.694 122.820 -0.054 0.000 1.986 189 A HA -0.179 4.150 4.320 0.015 0.000 0.220 189 A C 2.280 179.767 177.584 -0.161 0.000 1.171 189 A CA 1.554 53.381 52.037 -0.351 0.000 0.640 189 A CB -1.090 17.348 19.000 -0.937 0.000 0.811 189 A HN 0.441 nan 8.150 nan 0.000 0.451 190 L N -0.939 120.321 121.223 0.063 0.000 2.093 190 L HA -0.152 4.197 4.340 0.015 0.000 0.208 190 L C 2.415 179.524 176.870 0.400 0.000 1.085 190 L CA 1.556 56.642 54.840 0.411 0.000 0.755 190 L CB -0.478 41.786 42.059 0.340 0.000 0.904 190 L HN 0.406 nan 8.230 nan 0.000 0.435 191 D N 0.141 120.641 120.400 0.165 0.000 2.085 191 D HA -0.119 4.530 4.640 0.015 0.000 0.199 191 D C 2.104 178.480 176.300 0.127 0.000 0.981 191 D CA 1.496 55.560 54.000 0.108 0.000 0.834 191 D CB -0.252 40.520 40.800 -0.046 0.000 0.992 191 D HN 0.144 nan 8.370 nan 0.000 0.457 192 G N -0.125 108.731 108.800 0.095 0.000 2.574 192 G HA2 -0.340 3.628 3.960 0.015 0.000 0.220 192 G HA3 -0.340 3.628 3.960 0.015 0.000 0.220 192 G C 1.670 176.648 174.900 0.130 0.000 1.173 192 G CA 1.201 46.358 45.100 0.096 0.000 0.772 192 G HN 0.401 nan 8.290 nan 0.000 0.585 193 F N 0.192 120.163 119.950 0.036 0.000 2.118 193 F HA 0.219 4.822 4.527 0.125 0.000 0.293 193 F C 2.296 178.067 175.800 -0.048 0.000 1.102 193 F CA 1.018 59.008 58.000 -0.016 0.000 1.247 193 F CB -0.174 38.829 39.000 0.005 0.000 1.017 193 F HN 0.080 nan 8.300 nan 0.000 0.475 194 F N 0.443 120.469 119.950 0.127 0.000 2.259 194 F HA -0.063 4.494 4.527 0.050 0.000 0.298 194 F C 2.666 178.417 175.800 -0.083 0.000 1.088 194 F CA 1.270 59.257 58.000 -0.022 0.000 1.358 194 F CB -1.197 37.907 39.000 0.173 0.000 1.040 194 F HN -0.094 nan 8.300 nan 0.000 0.505 195 S N -0.655 115.122 115.700 0.129 0.000 2.382 195 S HA -0.171 4.308 4.470 0.015 0.000 0.228 195 S C 2.109 176.691 174.600 -0.030 0.000 1.027 195 S CA 1.832 60.057 58.200 0.041 0.000 0.991 195 S CB -0.535 62.687 63.200 0.037 0.000 0.823 195 S HN 0.384 nan 8.310 nan 0.000 0.469 196 T N 2.573 117.078 114.554 -0.083 0.000 2.812 196 T HA 0.073 4.432 4.350 0.015 0.000 0.264 196 T C 1.731 176.328 174.700 -0.171 0.000 1.042 196 T CA 0.711 62.738 62.100 -0.122 0.000 1.140 196 T CB -0.211 68.575 68.868 -0.136 0.000 0.870 196 T HN 0.245 nan 8.240 nan 0.000 0.445 197 I N 1.608 122.019 120.570 -0.265 0.000 2.264 197 I HA -0.122 4.057 4.170 0.015 0.000 0.248 197 I C 2.529 178.596 176.117 -0.083 0.000 1.111 197 I CA 1.316 62.487 61.300 -0.214 0.000 1.382 197 I CB -1.055 36.798 38.000 -0.245 0.000 1.060 197 I HN 0.237 nan 8.210 nan 0.000 0.418 198 R N 0.656 121.130 120.500 -0.044 0.000 2.066 198 R HA -0.136 4.213 4.340 0.015 0.000 0.232 198 R C 2.281 178.566 176.300 -0.025 0.000 1.131 198 R CA 2.016 58.106 56.100 -0.017 0.000 0.955 198 R CB -0.127 30.166 30.300 -0.012 0.000 0.851 198 R HN 0.263 nan 8.270 nan 0.000 0.432 199 T N 0.939 115.457 114.554 -0.059 0.000 2.737 199 T HA -0.094 4.265 4.350 0.015 0.000 0.265 199 T C 1.472 176.115 174.700 -0.095 0.000 1.038 199 T CA 1.462 63.523 62.100 -0.064 0.000 1.144 199 T CB -0.124 68.676 68.868 -0.112 0.000 0.866 199 T HN 0.410 nan 8.240 nan 0.000 0.434 200 E N 0.812 120.923 120.200 -0.148 0.000 2.097 200 E HA -0.113 4.246 4.350 0.015 0.000 0.196 200 E C 2.246 178.766 176.600 -0.133 0.000 1.000 200 E CA 0.945 57.230 56.400 -0.191 0.000 0.804 200 E CB -0.342 29.275 29.700 -0.138 0.000 0.740 200 E HN 0.411 nan 8.360 nan 0.000 0.454 201 L N -0.044 121.141 121.223 -0.063 0.000 1.989 201 L HA -0.233 4.116 4.340 0.015 0.000 0.211 201 L C 2.595 179.453 176.870 -0.021 0.000 1.071 201 L CA 1.453 56.275 54.840 -0.030 0.000 0.749 201 L CB -0.536 41.525 42.059 0.003 0.000 0.890 201 L HN 0.210 nan 8.230 nan 0.000 0.431 202 Y N 1.258 121.488 120.300 -0.116 0.000 2.207 202 Y HA -0.264 4.294 4.550 0.013 0.000 0.287 202 Y C 2.381 178.197 175.900 -0.140 0.000 1.156 202 Y CA 1.998 60.032 58.100 -0.110 0.000 1.182 202 Y CB -0.168 38.230 38.460 -0.104 0.000 0.979 202 Y HN 0.230 nan 8.280 nan 0.000 0.521 203 I N -2.423 118.004 120.570 -0.238 0.000 2.716 203 I HA -0.005 4.174 4.170 0.015 0.000 0.259 203 I C 1.611 177.557 176.117 -0.284 0.000 1.172 203 I CA 1.473 62.543 61.300 -0.385 0.000 1.478 203 I CB -0.827 36.769 38.000 -0.673 0.000 1.104 203 I HN 0.248 nan 8.210 nan 0.000 0.439 204 T N -1.924 112.507 114.554 -0.204 0.000 3.163 204 T HA 0.276 4.635 4.350 0.015 0.000 0.252 204 T C 0.603 175.245 174.700 -0.097 0.000 1.056 204 T CA -0.397 61.642 62.100 -0.101 0.000 0.947 204 T CB -0.391 68.443 68.868 -0.055 0.000 1.016 204 T HN 0.476 nan 8.240 nan 0.000 0.554 205 K N 0.194 120.501 120.400 -0.155 0.000 3.125 205 K HA -0.106 4.223 4.320 0.015 0.000 0.268 205 K C -0.717 175.837 176.600 -0.077 0.000 1.078 205 K CA 0.145 56.350 56.287 -0.137 0.000 0.775 205 K CB -2.311 30.124 32.500 -0.108 0.000 1.253 205 K HN 0.394 nan 8.250 nan 0.000 0.486 206 V N 1.698 121.576 119.914 -0.059 0.000 2.348 206 V HA 0.089 4.218 4.120 0.015 0.000 0.270 206 V C 0.709 176.796 176.094 -0.011 0.000 1.037 206 V CA -0.668 61.615 62.300 -0.029 0.000 0.872 206 V CB 1.356 33.167 31.823 -0.019 0.000 1.002 206 V HN 0.258 nan 8.190 nan 0.000 0.464 207 N N 5.008 123.704 118.700 -0.008 0.000 3.254 207 N HA 0.116 4.865 4.740 0.015 0.000 0.308 207 N C -0.728 174.789 175.510 0.011 0.000 1.281 207 N CA 0.171 53.225 53.050 0.007 0.000 1.212 207 N CB 0.063 38.552 38.487 0.003 0.000 1.478 207 N HN 0.442 nan 8.380 nan 0.000 0.548 208 V N 1.062 120.985 119.914 0.015 0.000 2.448 208 V HA 0.422 4.551 4.120 0.015 0.000 0.295 208 V C 0.004 176.108 176.094 0.017 0.000 1.025 208 V CA -0.913 61.394 62.300 0.012 0.000 0.859 208 V CB 1.514 33.343 31.823 0.010 0.000 0.988 208 V HN 0.497 nan 8.190 nan 0.000 0.431 209 S N 5.755 121.460 115.700 0.008 0.000 2.578 209 S HA 0.749 5.228 4.470 0.015 0.000 0.283 209 S C -0.742 173.848 174.600 -0.017 0.000 1.195 209 S CA -0.760 57.440 58.200 0.000 0.000 1.050 209 S CB 1.677 64.875 63.200 -0.003 0.000 1.012 209 S HN 0.417 nan 8.310 nan 0.000 0.511 210 I N 2.487 123.043 120.570 -0.024 0.000 2.411 210 I HA 0.301 4.480 4.170 0.015 0.000 0.284 210 I C -0.256 175.824 176.117 -0.062 0.000 1.012 210 I CA -0.361 60.910 61.300 -0.049 0.000 1.119 210 I CB 0.852 38.845 38.000 -0.012 0.000 1.261 210 I HN 0.681 nan 8.210 nan 0.000 0.448 211 T N 6.857 121.358 114.554 -0.087 0.000 2.743 211 T HA 0.363 4.722 4.350 0.015 0.000 0.292 211 T C -0.096 174.539 174.700 -0.108 0.000 0.972 211 T CA -0.409 61.639 62.100 -0.086 0.000 0.967 211 T CB 1.304 70.123 68.868 -0.082 0.000 0.926 211 T HN 0.277 nan 8.240 nan 0.000 0.459 212 L N 4.616 125.781 121.223 -0.096 0.000 2.278 212 L HA 0.392 4.741 4.340 0.015 0.000 0.287 212 L C -0.557 176.219 176.870 -0.157 0.000 1.072 212 L CA -0.581 54.193 54.840 -0.109 0.000 0.819 212 L CB -0.309 41.699 42.059 -0.085 0.000 1.176 212 L HN 0.752 nan 8.230 nan 0.000 0.435 213 C N 5.712 124.927 119.300 -0.142 0.000 2.146 213 C HA 0.433 4.902 4.460 0.015 0.000 0.338 213 C C 0.260 175.154 174.990 -0.160 0.000 1.074 213 C CA -1.169 57.760 59.018 -0.149 0.000 1.527 213 C CB -0.368 27.311 27.740 -0.102 0.000 1.915 213 C HN 0.547 nan 8.230 nan 0.000 0.453 214 V N 5.228 124.964 119.914 -0.297 0.000 2.461 214 V HA 0.402 4.531 4.120 0.015 0.000 0.275 214 V C -0.033 176.002 176.094 -0.098 0.000 1.047 214 V CA 0.074 62.214 62.300 -0.268 0.000 0.955 214 V CB 0.924 32.413 31.823 -0.556 0.000 0.988 214 V HN 0.542 nan 8.190 nan 0.000 0.471 215 L N 4.213 125.445 121.223 0.014 0.000 2.388 215 L HA 0.805 5.154 4.340 0.015 0.000 0.264 215 L C 0.638 177.566 176.870 0.096 0.000 0.998 215 L CA 0.240 55.142 54.840 0.103 0.000 0.817 215 L CB 1.821 43.955 42.059 0.125 0.000 1.338 215 L HN 0.683 nan 8.230 nan 0.000 0.414 216 G N 0.816 109.665 108.800 0.081 0.000 2.509 216 G HA2 0.407 4.376 3.960 0.015 0.000 0.269 216 G HA3 0.407 4.376 3.960 0.015 0.000 0.269 216 G C -0.756 174.163 174.900 0.031 0.000 1.416 216 G CA -0.630 44.495 45.100 0.041 0.000 1.052 216 G HN 0.502 nan 8.290 nan 0.000 0.542 217 L N 0.676 121.895 121.223 -0.006 0.000 2.534 217 L HA 0.278 4.627 4.340 0.015 0.000 0.271 217 L C -0.363 176.523 176.870 0.025 0.000 1.178 217 L CA -0.163 54.672 54.840 -0.008 0.000 0.907 217 L CB -0.124 41.916 42.059 -0.032 0.000 1.164 217 L HN 0.122 nan 8.230 nan 0.000 0.482 218 I N 4.536 125.132 120.570 0.044 0.000 2.474 218 I HA 0.235 4.414 4.170 0.015 0.000 0.294 218 I C 0.303 176.447 176.117 0.045 0.000 1.005 218 I CA -0.656 60.689 61.300 0.074 0.000 1.113 218 I CB 1.510 39.570 38.000 0.101 0.000 1.289 218 I HN 0.611 nan 8.210 nan 0.000 0.436 219 D N 1.905 122.335 120.400 0.049 0.000 2.395 219 D HA -0.039 4.610 4.640 0.015 0.000 0.250 219 D C 0.675 176.991 176.300 0.027 0.000 1.203 219 D CA -0.271 53.748 54.000 0.032 0.000 0.872 219 D CB -0.677 40.144 40.800 0.035 0.000 0.941 219 D HN 0.588 nan 8.370 nan 0.000 0.504 220 T N -3.292 111.277 114.554 0.025 0.000 2.855 220 T HA -0.064 4.295 4.350 0.015 0.000 0.322 220 T C 1.099 175.804 174.700 0.009 0.000 1.088 220 T CA -0.319 61.791 62.100 0.017 0.000 1.104 220 T CB 1.465 70.342 68.868 0.015 0.000 0.996 220 T HN 0.267 nan 8.240 nan 0.000 0.549 221 E N 0.670 120.874 120.200 0.007 0.000 2.150 221 E HA -0.131 4.228 4.350 0.015 0.000 0.193 221 E C 1.707 178.305 176.600 -0.003 0.000 0.985 221 E CA 1.227 57.628 56.400 0.003 0.000 0.814 221 E CB -0.284 29.419 29.700 0.004 0.000 0.752 221 E HN 0.808 nan 8.360 nan 0.000 0.466 222 T N -0.066 114.486 114.554 -0.004 0.000 3.043 222 T HA 0.128 4.487 4.350 0.015 0.000 0.263 222 T C 1.608 176.295 174.700 -0.023 0.000 1.094 222 T CA 0.639 62.733 62.100 -0.010 0.000 1.127 222 T CB 0.147 69.012 68.868 -0.005 0.000 0.905 222 T HN 0.288 nan 8.240 nan 0.000 0.490 223 A N 1.997 124.804 122.820 -0.021 0.000 1.874 223 A HA 0.034 4.363 4.320 0.015 0.000 0.214 223 A C 2.238 179.802 177.584 -0.034 0.000 1.189 223 A CA 1.011 53.026 52.037 -0.037 0.000 0.615 223 A CB -0.440 18.544 19.000 -0.026 0.000 0.830 223 A HN 0.260 nan 8.150 nan 0.000 0.443 224 M N 0.339 119.927 119.600 -0.019 0.000 2.086 224 M HA -0.120 4.369 4.480 0.015 0.000 0.261 224 M C 1.852 178.141 176.300 -0.018 0.000 1.067 224 M CA 1.549 56.839 55.300 -0.016 0.000 1.116 224 M CB -1.412 31.184 32.600 -0.007 0.000 1.348 224 M HN 0.380 nan 8.290 nan 0.000 0.407 225 K N 0.184 120.574 120.400 -0.016 0.000 2.103 225 K HA -0.101 4.228 4.320 0.015 0.000 0.207 225 K C 2.077 178.665 176.600 -0.020 0.000 1.048 225 K CA 1.576 57.854 56.287 -0.015 0.000 0.930 225 K CB -0.286 32.206 32.500 -0.012 0.000 0.716 225 K HN 0.344 nan 8.250 nan 0.000 0.444 226 A N 1.125 123.927 122.820 -0.030 0.000 1.930 226 A HA -0.071 4.258 4.320 0.015 0.000 0.215 226 A C 2.242 179.803 177.584 -0.039 0.000 1.176 226 A CA 1.223 53.237 52.037 -0.039 0.000 0.632 226 A CB -0.388 18.576 19.000 -0.060 0.000 0.819 226 A HN 0.187 nan 8.150 nan 0.000 0.445 227 V N -2.154 117.735 119.914 -0.042 0.000 3.461 227 V HA 0.098 4.227 4.120 0.015 0.000 0.267 227 V C 1.151 177.231 176.094 -0.023 0.000 1.186 227 V CA 0.671 62.948 62.300 -0.038 0.000 1.154 227 V CB -1.277 30.519 31.823 -0.045 0.000 0.802 227 V HN 0.358 nan 8.190 nan 0.000 0.474 228 S N 1.581 117.270 115.700 -0.019 0.000 2.555 228 S HA 0.401 4.880 4.470 0.015 0.000 0.293 228 S C 1.524 176.118 174.600 -0.009 0.000 1.248 228 S CA 0.878 59.070 58.200 -0.012 0.000 1.096 228 S CB -0.480 62.714 63.200 -0.010 0.000 0.881 228 S HN 1.958 nan 8.310 nan 0.000 0.498 229 G N 4.198 112.995 108.800 -0.006 0.000 2.184 229 G HA2 -0.233 3.735 3.960 0.015 0.000 0.264 229 G HA3 -0.233 3.735 3.960 0.015 0.000 0.264 229 G C 0.543 175.441 174.900 -0.002 0.000 0.975 229 G CA 0.629 45.727 45.100 -0.003 0.000 0.642 229 G HN 0.720 nan 8.290 nan 0.000 0.536 230 I N -1.190 119.377 120.570 -0.004 0.000 3.673 230 I HA 0.268 4.447 4.170 0.015 0.000 0.281 230 I C 0.586 176.703 176.117 0.000 0.000 1.182 230 I CA 0.243 61.542 61.300 -0.001 0.000 1.391 230 I CB 0.679 38.677 38.000 -0.003 0.000 1.383 230 I HN 0.010 nan 8.210 nan 0.000 0.456 231 V N 2.340 122.248 119.914 -0.009 0.000 2.604 231 V HA 0.360 4.489 4.120 0.015 0.000 0.305 231 V C -0.629 175.459 176.094 -0.010 0.000 1.043 231 V CA -0.600 61.694 62.300 -0.010 0.000 0.888 231 V CB 1.821 33.625 31.823 -0.031 0.000 0.995 231 V HN 0.247 nan 8.190 nan 0.000 0.429 232 N N 3.232 121.931 118.700 -0.002 0.000 2.699 232 N HA 0.451 5.200 4.740 0.015 0.000 0.317 232 N C -0.043 175.467 175.510 0.000 0.000 1.661 232 N CA -0.003 53.047 53.050 -0.001 0.000 0.979 232 N CB 1.686 40.176 38.487 0.004 0.000 1.329 232 N HN 0.773 nan 8.380 nan 0.000 0.497 233 A N 0.407 123.223 122.820 -0.006 0.000 2.242 233 A HA 0.492 4.821 4.320 0.015 0.000 0.304 233 A C 0.139 177.718 177.584 -0.008 0.000 1.100 233 A CA -0.430 51.604 52.037 -0.006 0.000 0.860 233 A CB 0.927 19.918 19.000 -0.014 0.000 1.168 233 A HN 0.279 nan 8.150 nan 0.000 0.503 234 Q N -0.021 119.774 119.800 -0.009 0.000 2.256 234 Q HA 0.545 4.894 4.340 0.015 0.000 0.254 234 Q C -0.184 175.808 176.000 -0.014 0.000 0.916 234 Q CA -0.425 55.372 55.803 -0.010 0.000 0.932 234 Q CB 1.686 30.418 28.738 -0.010 0.000 1.207 234 Q HN 0.800 nan 8.270 nan 0.000 0.426 235 A N 2.116 124.932 122.820 -0.007 0.000 2.293 235 A HA 0.633 4.962 4.320 0.015 0.000 0.302 235 A C -0.348 177.239 177.584 0.005 0.000 1.119 235 A CA -0.488 51.548 52.037 -0.001 0.000 0.823 235 A CB 1.068 20.073 19.000 0.009 0.000 1.097 235 A HN 0.651 nan 8.150 nan 0.000 0.491 236 S N 1.682 117.393 115.700 0.018 0.000 2.638 236 S HA 0.668 5.147 4.470 0.015 0.000 0.298 236 S C -2.692 171.987 174.600 0.132 0.000 1.111 236 S CA -1.123 57.105 58.200 0.047 0.000 1.027 236 S CB 1.295 64.467 63.200 -0.047 0.000 1.064 236 S HN 0.652 nan 8.310 nan 0.000 0.525 237 P HA 0.162 nan 4.420 nan 0.000 0.271 237 P C 0.101 177.488 177.300 0.144 0.000 1.220 237 P CA -0.354 62.825 63.100 0.132 0.000 0.768 237 P CB 0.520 32.290 31.700 0.116 0.000 0.848 238 K N 2.625 123.081 120.400 0.093 0.000 2.211 238 K HA -0.181 4.148 4.320 0.015 0.000 0.203 238 K C 0.997 177.621 176.600 0.040 0.000 1.050 238 K CA 1.439 57.762 56.287 0.060 0.000 0.945 238 K CB -0.358 32.168 32.500 0.043 0.000 0.732 238 K HN 0.222 nan 8.250 nan 0.000 0.451 239 E N 1.885 122.129 120.200 0.074 0.000 2.031 239 E HA -0.210 4.149 4.350 0.015 0.000 0.193 239 E C 2.068 178.730 176.600 0.103 0.000 0.994 239 E CA 1.606 58.082 56.400 0.127 0.000 0.800 239 E CB -0.181 29.600 29.700 0.135 0.000 0.752 239 E HN 0.576 nan 8.360 nan 0.000 0.447 240 E N 0.404 120.626 120.200 0.037 0.000 2.046 240 E HA -0.198 4.160 4.350 0.015 0.000 0.190 240 E C 2.014 178.391 176.600 -0.370 0.000 0.982 240 E CA 1.123 57.485 56.400 -0.063 0.000 0.800 240 E CB -0.216 29.531 29.700 0.078 0.000 0.756 240 E HN 0.340 nan 8.360 nan 0.000 0.449 241 C N 0.787 119.761 119.300 -0.542 0.000 2.349 241 C HA -0.269 4.200 4.460 0.015 0.000 0.274 241 C C 2.935 177.618 174.990 -0.512 0.000 1.178 241 C CA 1.952 60.396 59.018 -0.955 0.000 1.769 241 C CB -1.342 26.198 27.740 -0.333 0.000 2.047 241 C HN 0.637 nan 8.230 nan 0.000 0.448 242 A N -0.285 122.383 122.820 -0.254 0.000 1.917 242 A HA -0.173 4.156 4.320 0.015 0.000 0.219 242 A C 2.100 179.506 177.584 -0.297 0.000 1.182 242 A CA 2.123 54.058 52.037 -0.172 0.000 0.633 242 A CB -0.876 18.131 19.000 0.012 0.000 0.819 242 A HN 0.703 nan 8.150 nan 0.000 0.448 243 L N -0.167 120.809 121.223 -0.412 0.000 1.994 243 L HA -0.142 4.207 4.340 0.015 0.000 0.208 243 L C 2.222 178.824 176.870 -0.446 0.000 1.071 243 L CA 2.378 56.887 54.840 -0.552 0.000 0.745 243 L CB -0.704 41.052 42.059 -0.505 0.000 0.892 243 L HN 0.373 nan 8.230 nan 0.000 0.431 244 E N -0.181 119.774 120.200 -0.409 0.000 2.153 244 E HA -0.193 4.165 4.350 0.015 0.000 0.194 244 E C 2.341 178.774 176.600 -0.279 0.000 0.988 244 E CA 1.473 57.678 56.400 -0.325 0.000 0.811 244 E CB -0.279 29.244 29.700 -0.296 0.000 0.746 244 E HN 0.600 nan 8.360 nan 0.000 0.466 245 I N 0.677 121.078 120.570 -0.281 0.000 2.142 245 I HA -0.275 3.904 4.170 0.015 0.000 0.240 245 I C 2.465 178.463 176.117 -0.198 0.000 1.078 245 I CA 0.986 62.164 61.300 -0.203 0.000 1.343 245 I CB -0.321 37.575 38.000 -0.174 0.000 1.046 245 I HN 0.034 nan 8.210 nan 0.000 0.405 246 I N 0.902 121.330 120.570 -0.236 0.000 2.127 246 I HA -0.336 3.843 4.170 0.015 0.000 0.241 246 I C 2.546 178.473 176.117 -0.317 0.000 1.075 246 I CA 1.740 62.903 61.300 -0.228 0.000 1.334 246 I CB -0.385 37.471 38.000 -0.240 0.000 1.040 246 I HN 0.181 nan 8.210 nan 0.000 0.405 247 K N 0.620 120.695 120.400 -0.541 0.000 2.057 247 K HA -0.099 4.230 4.320 0.015 0.000 0.207 247 K C 2.202 178.639 176.600 -0.272 0.000 1.049 247 K CA 1.466 57.325 56.287 -0.713 0.000 0.931 247 K CB -0.612 31.403 32.500 -0.810 0.000 0.714 247 K HN 0.453 nan 8.250 nan 0.000 0.440 248 G N 0.961 109.640 108.800 -0.203 0.000 2.418 248 G HA2 -0.247 3.722 3.960 0.015 0.000 0.217 248 G HA3 -0.247 3.722 3.960 0.015 0.000 0.217 248 G C 1.470 176.326 174.900 -0.073 0.000 1.158 248 G CA 1.369 46.405 45.100 -0.106 0.000 0.771 248 G HN 0.237 nan 8.290 nan 0.000 0.545 249 T N 1.548 116.051 114.554 -0.085 0.000 2.857 249 T HA 0.150 4.509 4.350 0.015 0.000 0.266 249 T C 2.802 177.496 174.700 -0.010 0.000 1.048 249 T CA 1.170 63.238 62.100 -0.052 0.000 1.139 249 T CB -0.288 68.543 68.868 -0.062 0.000 0.874 249 T HN 0.354 nan 8.240 nan 0.000 0.455 250 A N 1.461 124.291 122.820 0.017 0.000 1.978 250 A HA 0.055 4.383 4.320 0.015 0.000 0.220 250 A C 1.970 179.612 177.584 0.096 0.000 1.170 250 A CA 1.099 53.198 52.037 0.104 0.000 0.636 250 A CB -0.754 18.417 19.000 0.285 0.000 0.810 250 A HN 0.511 nan 8.150 nan 0.000 0.448 251 L N -1.390 119.876 121.223 0.072 0.000 2.653 251 L HA 0.149 4.498 4.340 0.015 0.000 0.232 251 L C 0.389 177.274 176.870 0.024 0.000 1.169 251 L CA -0.201 54.675 54.840 0.061 0.000 0.951 251 L CB -0.208 41.887 42.059 0.060 0.000 1.181 251 L HN 0.367 nan 8.230 nan 0.000 0.460 252 R N 0.123 120.630 120.500 0.013 0.000 3.516 252 R HA -0.178 4.171 4.340 0.015 0.000 0.271 252 R C -0.163 176.130 176.300 -0.012 0.000 1.098 252 R CA 0.648 56.748 56.100 0.000 0.000 0.732 252 R CB -1.693 28.613 30.300 0.010 0.000 1.152 252 R HN 0.405 nan 8.270 nan 0.000 0.455 253 K N -0.270 120.120 120.400 -0.018 0.000 2.202 253 K HA 0.196 4.525 4.320 0.015 0.000 0.264 253 K C 1.045 177.626 176.600 -0.033 0.000 1.010 253 K CA -0.252 56.022 56.287 -0.022 0.000 0.940 253 K CB 1.028 33.519 32.500 -0.016 0.000 0.983 253 K HN -0.046 nan 8.250 nan 0.000 0.475 254 S N 1.347 117.027 115.700 -0.032 0.000 2.377 254 S HA -0.063 4.416 4.470 0.015 0.000 0.223 254 S C -0.049 174.529 174.600 -0.037 0.000 1.030 254 S CA 1.060 59.237 58.200 -0.038 0.000 0.970 254 S CB 0.110 63.284 63.200 -0.044 0.000 0.830 254 S HN 0.526 nan 8.310 nan 0.000 0.473 255 E N 0.246 120.437 120.200 -0.015 0.000 2.314 255 E HA 0.491 4.850 4.350 0.015 0.000 0.272 255 E C -1.671 174.916 176.600 -0.022 0.000 0.884 255 E CA -0.487 55.884 56.400 -0.049 0.000 0.753 255 E CB 2.528 32.222 29.700 -0.011 0.000 1.213 255 E HN -0.090 nan 8.360 nan 0.000 0.432 256 V N 2.638 122.485 119.914 -0.112 0.000 2.459 256 V HA 0.326 4.455 4.120 0.015 0.000 0.295 256 V C -1.231 174.778 176.094 -0.142 0.000 1.029 256 V CA -0.744 61.531 62.300 -0.042 0.000 0.874 256 V CB 0.689 32.480 31.823 -0.054 0.000 0.985 256 V HN 0.581 nan 8.190 nan 0.000 0.438 257 Y N 4.109 124.433 120.300 0.040 0.000 2.356 257 Y HA 0.498 5.058 4.550 0.017 0.000 0.334 257 Y C -0.615 175.355 175.900 0.118 0.000 0.958 257 Y CA -0.578 57.557 58.100 0.058 0.000 1.196 257 Y CB 1.388 39.862 38.460 0.024 0.000 1.137 257 Y HN 0.647 nan 8.280 nan 0.000 0.485 258 Y N 3.801 124.147 120.300 0.077 0.000 2.447 258 Y HA 0.486 5.044 4.550 0.014 0.000 0.325 258 Y C -1.247 174.687 175.900 0.057 0.000 0.976 258 Y CA -1.058 57.072 58.100 0.049 0.000 1.280 258 Y CB 0.706 39.169 38.460 0.005 0.000 1.104 258 Y HN 0.688 nan 8.280 nan 0.000 0.486 259 D N 2.865 123.106 120.400 -0.266 0.000 2.661 259 D HA 0.234 4.883 4.640 0.015 0.000 0.228 259 D C 0.461 176.607 176.300 -0.257 0.000 1.210 259 D CA -0.548 53.327 54.000 -0.209 0.000 0.826 259 D CB 2.111 42.898 40.800 -0.022 0.000 1.542 259 D HN 0.316 nan 8.370 nan 0.000 0.447 260 K N 0.635 120.922 120.400 -0.188 0.000 2.002 260 K HA 0.001 4.330 4.320 0.015 0.000 0.209 260 K C 0.571 177.116 176.600 -0.091 0.000 1.048 260 K CA 0.989 57.189 56.287 -0.144 0.000 0.930 260 K CB -0.293 32.155 32.500 -0.087 0.000 0.714 260 K HN 0.231 nan 8.250 nan 0.000 0.438 261 S N 0.361 116.028 115.700 -0.055 0.000 2.562 261 S HA 0.099 4.578 4.470 0.015 0.000 0.281 261 S C -1.662 172.916 174.600 -0.036 0.000 1.333 261 S CA -1.301 56.879 58.200 -0.033 0.000 1.052 261 S CB 0.738 63.931 63.200 -0.011 0.000 0.884 261 S HN 0.198 nan 8.310 nan 0.000 0.506 262 P HA 0.017 nan 4.420 nan 0.000 0.220 262 P C 0.286 177.566 177.300 -0.035 0.000 1.152 262 P CA 0.637 63.718 63.100 -0.032 0.000 0.812 262 P CB -0.012 31.672 31.700 -0.025 0.000 0.792 263 L N 0.280 121.487 121.223 -0.027 0.000 2.873 263 L HA 0.204 4.553 4.340 0.015 0.000 0.236 263 L C 1.462 178.315 176.870 -0.028 0.000 1.375 263 L CA 0.815 55.637 54.840 -0.029 0.000 1.239 263 L CB -1.092 40.956 42.059 -0.019 0.000 1.603 263 L HN -0.112 nan 8.230 nan 0.000 0.430 264 T N -0.871 113.660 114.554 -0.038 0.000 3.098 264 T HA 0.131 4.490 4.350 0.015 0.000 0.246 264 T C -0.910 173.727 174.700 -0.104 0.000 0.983 264 T CA 0.457 62.542 62.100 -0.025 0.000 1.094 264 T CB -0.115 68.766 68.868 0.020 0.000 1.035 264 T HN 0.191 nan 8.240 nan 0.000 0.456 265 P HA 0.079 nan 4.420 nan 0.000 0.223 265 P C 1.496 178.585 177.300 -0.351 0.000 1.151 265 P CA 0.801 63.626 63.100 -0.458 0.000 0.787 265 P CB -0.326 31.161 31.700 -0.354 0.000 0.788 266 I N -3.851 116.606 120.570 -0.188 0.000 2.494 266 I HA -0.013 4.166 4.170 0.015 0.000 0.250 266 I C 2.113 178.170 176.117 -0.100 0.000 1.112 266 I CA 0.770 61.991 61.300 -0.131 0.000 1.438 266 I CB -1.081 36.868 38.000 -0.085 0.000 1.111 266 I HN -0.261 nan 8.210 nan 0.000 0.431 267 L N 0.930 122.107 121.223 -0.078 0.000 2.478 267 L HA 0.082 4.431 4.340 0.015 0.000 0.223 267 L C 1.972 178.816 176.870 -0.043 0.000 1.140 267 L CA 0.689 55.501 54.840 -0.046 0.000 0.842 267 L CB -0.135 41.909 42.059 -0.025 0.000 0.953 267 L HN 0.347 nan 8.230 nan 0.000 0.452 268 L N -1.019 120.156 121.223 -0.081 0.000 2.728 268 L HA 0.200 4.549 4.340 0.015 0.000 0.238 268 L C 2.213 179.027 176.870 -0.093 0.000 1.143 268 L CA -0.045 54.764 54.840 -0.051 0.000 0.937 268 L CB 0.143 42.205 42.059 0.005 0.000 1.225 268 L HN 0.170 nan 8.230 nan 0.000 0.507 269 G N 0.226 108.947 108.800 -0.130 0.000 2.421 269 G HA2 -0.309 3.660 3.960 0.015 0.000 0.216 269 G HA3 -0.309 3.660 3.960 0.015 0.000 0.216 269 G C 0.784 175.658 174.900 -0.043 0.000 1.171 269 G CA 0.608 45.635 45.100 -0.121 0.000 0.775 269 G HN 0.517 nan 8.290 nan 0.000 0.543 270 N N -0.115 118.571 118.700 -0.023 0.000 2.648 270 N HA -0.117 4.632 4.740 0.015 0.000 0.265 270 N C -1.222 174.292 175.510 0.007 0.000 1.100 270 N CA 0.804 53.856 53.050 0.003 0.000 0.715 270 N CB -0.479 38.019 38.487 0.018 0.000 0.881 270 N HN 0.280 nan 8.380 nan 0.000 0.548 271 P HA 0.014 nan 4.420 nan 0.000 0.226 271 P C 1.448 178.767 177.300 0.031 0.000 1.153 271 P CA 1.368 64.472 63.100 0.007 0.000 0.777 271 P CB -0.171 31.529 31.700 -0.000 0.000 0.794 272 G N 0.690 109.513 108.800 0.038 0.000 2.403 272 G HA2 -0.209 3.760 3.960 0.015 0.000 0.216 272 G HA3 -0.209 3.760 3.960 0.015 0.000 0.216 272 G C 1.875 176.816 174.900 0.069 0.000 1.154 272 G CA 0.401 45.535 45.100 0.058 0.000 0.784 272 G HN 0.238 nan 8.290 nan 0.000 0.538 273 R N 0.298 120.830 120.500 0.053 0.000 2.081 273 R HA -0.042 4.307 4.340 0.015 0.000 0.235 273 R C 2.416 178.751 176.300 0.058 0.000 1.131 273 R CA 1.236 57.370 56.100 0.056 0.000 0.960 273 R CB -0.069 30.256 30.300 0.042 0.000 0.856 273 R HN 0.062 nan 8.270 nan 0.000 0.436 274 K N 0.626 121.051 120.400 0.043 0.000 2.057 274 K HA -0.123 4.206 4.320 0.015 0.000 0.207 274 K C 2.091 178.733 176.600 0.070 0.000 1.049 274 K CA 1.401 57.706 56.287 0.030 0.000 0.931 274 K CB -0.319 32.177 32.500 -0.006 0.000 0.714 274 K HN 0.333 nan 8.250 nan 0.000 0.440 275 I N 0.918 121.552 120.570 0.108 0.000 2.179 275 I HA -0.271 3.908 4.170 0.015 0.000 0.242 275 I C 2.505 178.811 176.117 0.316 0.000 1.088 275 I CA 1.209 62.640 61.300 0.219 0.000 1.357 275 I CB -0.285 37.865 38.000 0.250 0.000 1.051 275 I HN 0.104 nan 8.210 nan 0.000 0.409 276 M N -0.033 119.698 119.600 0.218 0.000 2.117 276 M HA -0.196 4.293 4.480 0.015 0.000 0.262 276 M C 2.112 178.498 176.300 0.144 0.000 1.065 276 M CA 1.772 57.188 55.300 0.194 0.000 1.114 276 M CB -0.592 32.085 32.600 0.129 0.000 1.361 276 M HN 0.216 nan 8.290 nan 0.000 0.408 277 E N 0.003 120.268 120.200 0.110 0.000 2.150 277 E HA -0.183 4.176 4.350 0.015 0.000 0.193 277 E C 1.796 178.428 176.600 0.052 0.000 0.985 277 E CA 1.067 57.508 56.400 0.069 0.000 0.814 277 E CB -0.228 29.499 29.700 0.046 0.000 0.752 277 E HN 0.416 nan 8.360 nan 0.000 0.466 278 F N 0.532 120.416 119.950 -0.111 0.000 2.186 278 F HA -0.127 4.408 4.527 0.014 0.000 0.299 278 F C 1.592 177.225 175.800 -0.280 0.000 1.090 278 F CA 1.191 59.044 58.000 -0.246 0.000 1.307 278 F CB -0.136 38.618 39.000 -0.410 0.000 1.019 278 F HN -0.121 nan 8.300 nan 0.000 0.489 279 F N -0.026 119.735 119.950 -0.315 0.000 2.335 279 F HA 0.009 4.544 4.527 0.014 0.000 0.296 279 F C 2.584 178.123 175.800 -0.435 0.000 1.091 279 F CA 1.117 58.842 58.000 -0.459 0.000 1.399 279 F CB -1.188 37.653 39.000 -0.265 0.000 1.067 279 F HN -0.198 nan 8.300 nan 0.000 0.520 280 S N 0.576 116.185 115.700 -0.152 0.000 2.462 280 S HA -0.157 4.322 4.470 0.015 0.000 0.243 280 S C 2.103 176.674 174.600 -0.049 0.000 1.003 280 S CA 0.845 58.904 58.200 -0.234 0.000 0.970 280 S CB -0.532 62.693 63.200 0.041 0.000 0.762 280 S HN 0.325 nan 8.310 nan 0.000 0.510 281 L N 0.561 121.758 121.223 -0.044 0.000 2.201 281 L HA -0.013 4.336 4.340 0.015 0.000 0.212 281 L C 2.433 179.409 176.870 0.177 0.000 1.105 281 L CA 0.947 55.843 54.840 0.093 0.000 0.775 281 L CB -0.393 41.653 42.059 -0.022 0.000 0.913 281 L HN 0.216 nan 8.230 nan 0.000 0.440 282 R N -1.086 119.420 120.500 0.009 0.000 2.237 282 R HA -0.140 4.209 4.340 0.015 0.000 0.219 282 R C 1.792 178.214 176.300 0.204 0.000 1.080 282 R CA 0.746 56.882 56.100 0.060 0.000 0.995 282 R CB -0.133 30.160 30.300 -0.011 0.000 0.875 282 R HN 0.270 nan 8.270 nan 0.000 0.462 283 Y N -0.906 119.489 120.300 0.159 0.000 2.571 283 Y HA -0.039 4.518 4.550 0.013 0.000 0.294 283 Y C 0.266 176.149 175.900 -0.028 0.000 1.141 283 Y CA -0.209 57.922 58.100 0.052 0.000 1.308 283 Y CB -0.382 38.090 38.460 0.020 0.000 1.002 283 Y HN -0.055 nan 8.280 nan 0.000 0.551 284 Y N 0.044 120.428 120.300 0.141 0.000 2.387 284 Y HA 0.218 4.775 4.550 0.012 0.000 0.330 284 Y C 0.740 176.555 175.900 -0.142 0.000 1.133 284 Y CA -1.310 56.779 58.100 -0.017 0.000 1.152 284 Y CB 0.655 39.103 38.460 -0.020 0.000 1.215 284 Y HN -0.194 nan 8.280 nan 0.000 0.466 285 N N 2.960 121.607 118.700 -0.088 0.000 2.431 285 N HA -0.028 4.721 4.740 0.015 0.000 0.265 285 N C 0.514 175.846 175.510 -0.297 0.000 1.184 285 N CA 0.081 53.045 53.050 -0.142 0.000 0.943 285 N CB 0.828 39.240 38.487 -0.125 0.000 1.080 285 N HN 0.618 nan 8.380 nan 0.000 0.477 286 K N 2.911 123.204 120.400 -0.179 0.000 2.147 286 K HA -0.114 4.215 4.320 0.015 0.000 0.205 286 K C 0.628 177.148 176.600 -0.133 0.000 1.049 286 K CA 1.085 57.281 56.287 -0.151 0.000 0.936 286 K CB -0.006 32.491 32.500 -0.005 0.000 0.722 286 K HN 0.556 nan 8.250 nan 0.000 0.446 287 D N 0.793 121.130 120.400 -0.105 0.000 2.182 287 D HA -0.126 4.523 4.640 0.015 0.000 0.201 287 D C 1.750 178.010 176.300 -0.067 0.000 0.986 287 D CA 0.842 54.807 54.000 -0.058 0.000 0.847 287 D CB -0.070 40.703 40.800 -0.045 0.000 0.942 287 D HN 0.050 nan 8.370 nan 0.000 0.467 288 M N -0.157 119.338 119.600 -0.175 0.000 2.213 288 M HA -0.053 4.436 4.480 0.015 0.000 0.263 288 M C 0.454 176.782 176.300 0.047 0.000 1.062 288 M CA 0.798 56.019 55.300 -0.132 0.000 1.105 288 M CB -0.777 31.666 32.600 -0.262 0.000 1.385 288 M HN -0.104 nan 8.290 nan 0.000 0.417 289 F N 0.000 119.964 119.950 0.024 0.000 2.286 289 F HA 0.000 4.535 4.527 0.013 0.000 0.279 289 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 289 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 289 F HN 0.000 nan 8.300 nan 0.000 0.574