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 1f0c_1_A DATA FIRST_RESID 35 DATA SEQUENCE MDIFREIASS MKGENVFISP PSISSVLTIL YYGANGSTAE QLSKYVEXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXDX XXXXXISFKS MNKVYGRYSA VFKDSFLRKI DATA SEQUENCE GDXXXXNFQT VDFTXDCRTV DAINKCVDIF TEGKINPLLD EPXLDTCLLA DATA SEQUENCE ISAVYFKAKW LMPFEKEFTS DYPFYVSPTE MVDVSMMSMG EAFNHASVKE DATA SEQUENCE GNFSIIELPY VGDTSMVVIL PDIDGLESIE QNLTDTNFKK WCDSMDAMFI DATA SEQUENCE DVHIPKFKVT GSYNLVDALV KLGLTEVFGS TGDYSNMCXN SDVSVDAMIH DATA SEQUENCE KTYIDVNEEY TEAAAATCAL VADCA 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 35 M HA 0.000 nan 4.480 nan 0.000 0.227 35 M C 0.000 176.352 176.300 0.087 0.000 1.140 35 M CA 0.000 55.312 55.300 0.021 0.000 0.988 35 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 36 D N 1.910 122.343 120.400 0.056 0.000 2.205 36 D HA -0.178 4.462 4.640 0.000 0.000 0.190 36 D C 1.439 177.779 176.300 0.066 0.000 1.002 36 D CA 2.326 56.365 54.000 0.065 0.000 0.848 36 D CB 0.266 41.119 40.800 0.088 0.000 0.975 36 D HN 0.723 nan 8.370 nan 0.000 0.449 37 I N -0.410 120.204 120.570 0.074 0.000 2.226 37 I HA -0.225 3.945 4.170 0.000 0.000 0.245 37 I C 2.257 178.364 176.117 -0.018 0.000 1.100 37 I CA 0.654 61.960 61.300 0.010 0.000 1.374 37 I CB -0.352 37.628 38.000 -0.032 0.000 1.057 37 I HN 0.042 nan 8.210 nan 0.000 0.413 38 F N 2.035 121.920 119.950 -0.109 0.000 2.095 38 F HA -0.253 4.275 4.527 0.000 0.000 0.298 38 F C 2.631 178.384 175.800 -0.079 0.000 1.104 38 F CA 1.703 59.630 58.000 -0.121 0.000 1.232 38 F CB -0.404 38.528 39.000 -0.114 0.000 0.987 38 F HN -0.168 nan 8.300 nan 0.000 0.475 39 R N 0.267 120.689 120.500 -0.129 0.000 2.080 39 R HA -0.171 4.170 4.340 0.000 0.000 0.236 39 R C 2.315 178.489 176.300 -0.210 0.000 1.137 39 R CA 1.742 57.724 56.100 -0.196 0.000 0.943 39 R CB -0.512 29.771 30.300 -0.029 0.000 0.846 39 R HN 0.242 nan 8.270 nan 0.000 0.431 40 E N 0.604 120.727 120.200 -0.127 0.000 2.033 40 E HA -0.228 4.122 4.350 0.000 0.000 0.199 40 E C 2.063 178.573 176.600 -0.151 0.000 1.011 40 E CA 1.547 57.883 56.400 -0.106 0.000 0.815 40 E CB -0.340 29.322 29.700 -0.063 0.000 0.755 40 E HN 0.348 nan 8.360 nan 0.000 0.451 41 I N 1.022 121.475 120.570 -0.195 0.000 2.151 41 I HA -0.330 3.840 4.170 0.000 0.000 0.243 41 I C 2.529 178.510 176.117 -0.227 0.000 1.080 41 I CA 1.339 62.521 61.300 -0.196 0.000 1.339 41 I CB -0.442 37.392 38.000 -0.277 0.000 1.039 41 I HN 0.036 nan 8.210 nan 0.000 0.409 42 A N 0.873 123.440 122.820 -0.422 0.000 1.865 42 A HA -0.270 4.050 4.320 0.000 0.000 0.217 42 A C 2.526 179.989 177.584 -0.201 0.000 1.191 42 A CA 2.527 54.326 52.037 -0.396 0.000 0.623 42 A CB -1.094 17.483 19.000 -0.705 0.000 0.826 42 A HN 0.539 nan 8.150 nan 0.000 0.444 43 S N 0.541 116.135 115.700 -0.177 0.000 2.400 43 S HA -0.168 4.302 4.470 0.000 0.000 0.232 43 S C 1.772 176.334 174.600 -0.063 0.000 1.025 43 S CA 1.909 60.052 58.200 -0.096 0.000 0.993 43 S CB -0.875 62.281 63.200 -0.075 0.000 0.808 43 S HN 1.009 nan 8.310 nan 0.000 0.478 44 S N -0.194 115.468 115.700 -0.064 0.000 2.671 44 S HA 0.410 4.880 4.470 0.000 0.000 0.220 44 S C 0.665 175.256 174.600 -0.015 0.000 0.951 44 S CA -0.372 57.808 58.200 -0.033 0.000 0.932 44 S CB -0.411 62.772 63.200 -0.029 0.000 0.777 44 S HN 0.560 nan 8.310 nan 0.000 0.508 45 M N 1.366 120.955 119.600 -0.018 0.000 3.637 45 M HA 0.275 4.755 4.480 0.000 0.000 0.452 45 M C -0.949 175.352 176.300 0.003 0.000 1.718 45 M CA -0.271 55.034 55.300 0.008 0.000 0.690 45 M CB 0.930 33.556 32.600 0.044 0.000 1.448 45 M HN 0.026 nan 8.290 nan 0.000 0.524 46 K N 0.647 121.043 120.400 -0.007 0.000 2.578 46 K HA 0.053 4.373 4.320 0.000 0.000 0.279 46 K C 1.286 177.893 176.600 0.011 0.000 0.983 46 K CA 1.356 57.642 56.287 -0.002 0.000 1.078 46 K CB -0.041 32.458 32.500 -0.002 0.000 0.852 46 K HN 0.656 nan 8.250 nan 0.000 0.490 47 G N 1.917 110.728 108.800 0.019 0.000 2.234 47 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 47 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 47 G C -0.216 174.703 174.900 0.032 0.000 0.987 47 G CA 0.215 45.333 45.100 0.029 0.000 0.625 47 G HN 0.642 nan 8.290 nan 0.000 0.532 48 E N 1.112 121.332 120.200 0.033 0.000 2.231 48 E HA 0.404 4.754 4.350 0.000 0.000 0.277 48 E C -0.046 176.592 176.600 0.064 0.000 0.999 48 E CA -0.929 55.497 56.400 0.043 0.000 0.827 48 E CB 0.592 30.323 29.700 0.052 0.000 1.101 48 E HN 0.244 nan 8.360 nan 0.000 0.393 49 N N 1.124 119.859 118.700 0.059 0.000 2.454 49 N HA 0.082 4.822 4.740 0.000 0.000 0.254 49 N C -0.889 174.735 175.510 0.189 0.000 1.228 49 N CA 0.301 53.400 53.050 0.081 0.000 0.900 49 N CB 0.879 39.384 38.487 0.030 0.000 1.089 49 N HN 0.104 nan 8.380 nan 0.000 0.449 50 V N 2.444 122.517 119.914 0.265 0.000 2.760 50 V HA 0.527 4.647 4.120 0.000 0.000 0.309 50 V C -1.077 175.326 176.094 0.515 0.000 1.077 50 V CA -0.821 61.713 62.300 0.390 0.000 0.910 50 V CB 1.849 33.809 31.823 0.229 0.000 1.008 50 V HN 0.554 nan 8.190 nan 0.000 0.424 51 F N 6.510 126.663 119.950 0.339 0.000 2.689 51 F HA 0.807 5.334 4.527 -0.000 0.000 0.332 51 F C -0.851 175.086 175.800 0.228 0.000 1.209 51 F CA -0.695 57.455 58.000 0.249 0.000 1.028 51 F CB 1.315 40.450 39.000 0.225 0.000 1.291 51 F HN 0.554 nan 8.300 nan 0.000 0.500 52 I N 1.524 121.866 120.570 -0.382 0.000 3.074 52 I HA 0.713 4.883 4.170 0.000 0.000 0.310 52 I C -1.396 174.524 176.117 -0.329 0.000 1.153 52 I CA -0.903 60.281 61.300 -0.195 0.000 0.993 52 I CB 2.335 40.258 38.000 -0.129 0.000 1.237 52 I HN 0.444 nan 8.210 nan 0.000 0.443 53 S N 3.547 119.301 115.700 0.089 0.000 2.516 53 S HA 0.522 4.992 4.470 0.000 0.000 0.268 53 S C -1.938 172.663 174.600 0.001 0.000 1.251 53 S CA -1.497 56.701 58.200 -0.004 0.000 1.153 53 S CB 0.659 63.939 63.200 0.133 0.000 1.009 53 S HN 0.583 nan 8.310 nan 0.000 0.479 54 P HA -0.099 nan 4.420 nan 0.000 0.216 54 P C -1.538 175.749 177.300 -0.022 0.000 1.153 54 P CA 1.254 64.303 63.100 -0.085 0.000 0.858 54 P CB -0.626 31.015 31.700 -0.099 0.000 0.789 55 P HA -0.124 nan 4.420 nan 0.000 0.217 55 P C 1.828 179.196 177.300 0.113 0.000 1.150 55 P CA 1.540 64.684 63.100 0.073 0.000 0.832 55 P CB -0.362 31.405 31.700 0.112 0.000 0.787 56 S N -0.510 115.290 115.700 0.167 0.000 2.374 56 S HA -0.153 4.317 4.470 0.000 0.000 0.227 56 S C 1.978 176.642 174.600 0.108 0.000 1.037 56 S CA 1.107 59.418 58.200 0.185 0.000 1.024 56 S CB -0.946 62.438 63.200 0.307 0.000 0.861 56 S HN -0.014 nan 8.310 nan 0.000 0.456 57 I N 0.911 121.488 120.570 0.012 0.000 2.202 57 I HA -0.130 4.040 4.170 0.000 0.000 0.242 57 I C 2.740 178.831 176.117 -0.043 0.000 1.091 57 I CA 1.410 62.659 61.300 -0.086 0.000 1.368 57 I CB -0.480 37.370 38.000 -0.249 0.000 1.058 57 I HN 0.396 nan 8.210 nan 0.000 0.410 58 S N 0.246 115.937 115.700 -0.015 0.000 2.399 58 S HA -0.207 4.263 4.470 0.000 0.000 0.231 58 S C 2.224 176.829 174.600 0.009 0.000 1.022 58 S CA 1.890 60.098 58.200 0.013 0.000 0.983 58 S CB -0.424 62.804 63.200 0.047 0.000 0.803 58 S HN 0.566 nan 8.310 nan 0.000 0.480 59 S N 0.146 115.862 115.700 0.027 0.000 2.436 59 S HA 0.036 4.506 4.470 0.000 0.000 0.228 59 S C 1.785 176.391 174.600 0.009 0.000 1.014 59 S CA 0.957 59.171 58.200 0.023 0.000 0.950 59 S CB -0.503 62.731 63.200 0.057 0.000 0.784 59 S HN 0.365 nan 8.310 nan 0.000 0.504 60 V N 1.883 121.812 119.914 0.026 0.000 2.453 60 V HA 0.026 4.146 4.120 0.000 0.000 0.247 60 V C 2.498 178.603 176.094 0.018 0.000 1.048 60 V CA 1.432 63.754 62.300 0.036 0.000 1.049 60 V CB -0.679 31.181 31.823 0.062 0.000 0.672 60 V HN 0.484 nan 8.190 nan 0.000 0.457 61 L N -0.253 120.966 121.223 -0.006 0.000 2.131 61 L HA -0.171 4.169 4.340 0.000 0.000 0.210 61 L C 2.539 179.403 176.870 -0.009 0.000 1.092 61 L CA 1.742 56.573 54.840 -0.015 0.000 0.759 61 L CB -0.922 41.090 42.059 -0.077 0.000 0.903 61 L HN 0.356 nan 8.230 nan 0.000 0.435 62 T N -0.020 114.488 114.554 -0.077 0.000 2.821 62 T HA -0.074 4.276 4.350 0.000 0.000 0.267 62 T C 1.986 176.437 174.700 -0.414 0.000 1.046 62 T CA 0.818 62.780 62.100 -0.230 0.000 1.139 62 T CB 0.023 68.733 68.868 -0.263 0.000 0.871 62 T HN 0.092 nan 8.240 nan 0.000 0.454 63 I N 1.462 121.923 120.570 -0.182 0.000 2.142 63 I HA -0.114 4.056 4.170 0.000 0.000 0.240 63 I C 2.411 178.647 176.117 0.198 0.000 1.078 63 I CA 1.401 62.708 61.300 0.011 0.000 1.343 63 I CB -1.356 36.730 38.000 0.143 0.000 1.046 63 I HN 0.276 nan 8.210 nan 0.000 0.405 64 L N -0.365 120.954 121.223 0.160 0.000 2.081 64 L HA -0.297 4.043 4.340 0.000 0.000 0.212 64 L C 2.766 179.835 176.870 0.332 0.000 1.080 64 L CA 1.659 56.629 54.840 0.217 0.000 0.754 64 L CB -0.994 41.148 42.059 0.138 0.000 0.893 64 L HN 0.232 nan 8.230 nan 0.000 0.433 65 Y N -0.006 120.345 120.300 0.085 0.000 2.145 65 Y HA -0.298 4.252 4.550 0.000 0.000 0.286 65 Y C 2.477 178.510 175.900 0.222 0.000 1.145 65 Y CA 1.317 59.465 58.100 0.081 0.000 1.148 65 Y CB -0.737 37.698 38.460 -0.042 0.000 0.981 65 Y HN 0.075 nan 8.280 nan 0.000 0.507 66 Y N -1.018 119.392 120.300 0.185 0.000 2.315 66 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 66 Y C 2.354 178.401 175.900 0.245 0.000 1.154 66 Y CA 0.343 58.527 58.100 0.140 0.000 1.229 66 Y CB -0.347 38.245 38.460 0.220 0.000 0.980 66 Y HN 0.277 nan 8.280 nan 0.000 0.540 67 G N -0.999 108.071 108.800 0.451 0.000 3.159 67 G HA2 0.412 4.372 3.960 0.000 0.000 0.232 67 G HA3 0.412 4.372 3.960 0.000 0.000 0.232 67 G C 0.139 175.133 174.900 0.156 0.000 1.116 67 G CA 0.268 45.489 45.100 0.202 0.000 0.767 67 G HN 0.258 nan 8.290 nan 0.000 0.547 68 A N 0.239 123.112 122.820 0.090 0.000 2.279 68 A HA 0.691 5.011 4.320 0.000 0.000 0.303 68 A C -0.316 177.159 177.584 -0.181 0.000 1.108 68 A CA -0.632 51.309 52.037 -0.160 0.000 0.830 68 A CB 0.936 19.802 19.000 -0.223 0.000 1.106 68 A HN 0.182 nan 8.150 nan 0.000 0.493 69 N N -0.707 117.861 118.700 -0.220 0.000 2.262 69 N HA 0.544 5.284 4.740 0.000 0.000 0.295 69 N C 0.522 175.952 175.510 -0.133 0.000 1.161 69 N CA 0.819 53.783 53.050 -0.143 0.000 0.767 69 N CB 2.064 40.488 38.487 -0.104 0.000 1.499 69 N HN 1.423 nan 8.380 nan 0.000 0.476 70 G N 1.569 110.320 108.800 -0.082 0.000 2.543 70 G HA2 -0.355 3.606 3.960 0.000 0.000 0.286 70 G HA3 -0.355 3.606 3.960 0.000 0.000 0.286 70 G C 0.939 175.811 174.900 -0.047 0.000 1.153 70 G CA 0.759 45.824 45.100 -0.059 0.000 0.968 70 G HN 0.636 nan 8.290 nan 0.000 0.544 71 S N -0.504 115.162 115.700 -0.056 0.000 2.345 71 S HA -0.100 4.370 4.470 0.000 0.000 0.220 71 S C 2.572 177.140 174.600 -0.053 0.000 1.031 71 S CA 2.780 60.955 58.200 -0.042 0.000 0.996 71 S CB -0.884 62.289 63.200 -0.045 0.000 0.882 71 S HN 0.996 nan 8.310 nan 0.000 0.445 72 T N 2.376 116.859 114.554 -0.119 0.000 2.665 72 T HA -0.135 4.215 4.350 0.000 0.000 0.268 72 T C 2.034 176.693 174.700 -0.068 0.000 1.035 72 T CA 1.591 63.591 62.100 -0.167 0.000 1.151 72 T CB -0.879 67.747 68.868 -0.403 0.000 0.862 72 T HN 0.540 nan 8.240 nan 0.000 0.438 73 A N 1.566 124.353 122.820 -0.054 0.000 1.908 73 A HA -0.172 4.148 4.320 0.000 0.000 0.218 73 A C 2.265 179.981 177.584 0.219 0.000 1.181 73 A CA 1.713 53.802 52.037 0.086 0.000 0.627 73 A CB -0.555 18.426 19.000 -0.031 0.000 0.818 73 A HN 0.593 nan 8.150 nan 0.000 0.445 74 E N -0.338 119.925 120.200 0.105 0.000 2.051 74 E HA -0.237 4.113 4.350 0.000 0.000 0.192 74 E C 2.311 178.958 176.600 0.077 0.000 0.991 74 E CA 1.421 57.877 56.400 0.092 0.000 0.799 74 E CB -0.289 29.437 29.700 0.043 0.000 0.748 74 E HN 0.745 nan 8.360 nan 0.000 0.449 75 Q N 0.396 120.233 119.800 0.061 0.000 2.096 75 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 75 Q C 2.362 178.439 176.000 0.128 0.000 0.982 75 Q CA 1.100 56.946 55.803 0.072 0.000 0.850 75 Q CB -0.139 28.626 28.738 0.045 0.000 0.901 75 Q HN 0.298 nan 8.270 nan 0.000 0.422 76 L N 0.630 121.936 121.223 0.137 0.000 2.179 76 L HA -0.125 4.215 4.340 0.000 0.000 0.208 76 L C 2.620 179.517 176.870 0.044 0.000 1.096 76 L CA 0.965 55.906 54.840 0.167 0.000 0.779 76 L CB -0.467 41.715 42.059 0.205 0.000 0.922 76 L HN 0.252 nan 8.230 nan 0.000 0.443 77 S N 0.016 115.668 115.700 -0.081 0.000 2.407 77 S HA -0.329 4.141 4.470 0.000 0.000 0.235 77 S C 1.909 176.362 174.600 -0.244 0.000 1.036 77 S CA 1.530 59.502 58.200 -0.381 0.000 1.013 77 S CB -0.535 62.575 63.200 -0.150 0.000 0.820 77 S HN 0.394 nan 8.310 nan 0.000 0.476 78 K N -0.077 120.231 120.400 -0.154 0.000 2.585 78 K HA -0.059 4.262 4.320 0.000 0.000 0.194 78 K C 0.067 176.348 176.600 -0.531 0.000 1.037 78 K CA 0.851 56.948 56.287 -0.317 0.000 0.964 78 K CB -0.140 32.141 32.500 -0.366 0.000 0.787 78 K HN 0.659 nan 8.250 nan 0.000 0.488 79 Y N -1.245 118.967 120.300 -0.147 0.000 2.675 79 Y HA 0.173 4.723 4.550 0.000 0.000 0.248 79 Y C -0.362 175.444 175.900 -0.156 0.000 1.161 79 Y CA -0.713 57.313 58.100 -0.123 0.000 1.203 79 Y CB 1.155 39.562 38.460 -0.088 0.000 1.262 79 Y HN -0.272 nan 8.280 nan 0.000 0.544 80 V N 2.017 121.853 119.914 -0.130 0.000 2.427 80 V HA 0.099 4.219 4.120 0.000 0.000 0.268 80 V C 0.290 176.332 176.094 -0.087 0.000 1.046 80 V CA -0.488 61.712 62.300 -0.167 0.000 0.970 80 V CB 1.076 32.685 31.823 -0.356 0.000 1.001 80 V HN 0.287 nan 8.190 nan 0.000 0.476 111 S N 0.629 116.320 115.700 -0.015 0.000 2.483 111 S HA 0.261 4.731 4.470 0.000 0.000 0.221 111 S C 0.121 174.714 174.600 -0.012 0.000 1.030 111 S CA 0.396 58.499 58.200 -0.162 0.000 0.925 111 S CB 0.400 63.448 63.200 -0.253 0.000 0.795 111 S HN 0.300 nan 8.310 nan 0.000 0.511 112 F N 3.953 123.929 119.950 0.042 0.000 2.427 112 F HA 0.495 5.022 4.527 0.000 0.000 0.348 112 F C -0.509 175.363 175.800 0.121 0.000 1.125 112 F CA -1.093 56.992 58.000 0.141 0.000 0.989 112 F CB 0.842 39.963 39.000 0.202 0.000 1.165 112 F HN -0.134 nan 8.300 nan 0.000 0.442 113 K N 3.534 123.654 120.400 -0.466 0.000 2.316 113 K HA 0.840 5.160 4.320 0.000 0.000 0.251 113 K C -1.304 175.113 176.600 -0.305 0.000 0.934 113 K CA -0.756 55.363 56.287 -0.281 0.000 0.802 113 K CB 1.973 34.396 32.500 -0.128 0.000 1.171 113 K HN 0.529 nan 8.250 nan 0.000 0.426 114 S N 2.054 117.748 115.700 -0.010 0.000 2.599 114 S HA 0.804 5.274 4.470 0.000 0.000 0.287 114 S C -0.609 174.033 174.600 0.069 0.000 1.105 114 S CA -1.090 57.160 58.200 0.083 0.000 0.899 114 S CB 1.161 64.374 63.200 0.020 0.000 1.100 114 S HN 0.858 nan 8.310 nan 0.000 0.482 115 M N 0.352 119.834 119.600 -0.196 0.000 2.413 115 M HA 0.646 5.126 4.480 0.000 0.000 0.287 115 M C -2.241 173.908 176.300 -0.252 0.000 1.186 115 M CA -0.590 54.508 55.300 -0.336 0.000 0.927 115 M CB 1.959 34.087 32.600 -0.786 0.000 1.715 115 M HN 0.465 nan 8.290 nan 0.000 0.478 116 N N 2.552 121.159 118.700 -0.155 0.000 2.321 116 N HA 0.590 5.331 4.740 0.000 0.000 0.299 116 N C -1.476 173.952 175.510 -0.137 0.000 1.048 116 N CA -0.759 52.230 53.050 -0.101 0.000 0.836 116 N CB 2.144 40.613 38.487 -0.030 0.000 1.269 116 N HN 0.573 nan 8.380 nan 0.000 0.486 117 K N 1.085 121.401 120.400 -0.141 0.000 2.422 117 K HA 0.550 4.870 4.320 0.000 0.000 0.251 117 K C -1.126 175.315 176.600 -0.266 0.000 0.933 117 K CA -0.697 55.420 56.287 -0.283 0.000 0.798 117 K CB 2.695 34.973 32.500 -0.370 0.000 1.238 117 K HN 0.240 nan 8.250 nan 0.000 0.428 118 V N 3.438 123.118 119.914 -0.390 0.000 2.483 118 V HA 0.398 4.518 4.120 0.000 0.000 0.297 118 V C -1.293 174.478 176.094 -0.537 0.000 1.027 118 V CA -0.955 61.216 62.300 -0.215 0.000 0.855 118 V CB 1.123 32.964 31.823 0.030 0.000 0.995 118 V HN 0.568 nan 8.190 nan 0.000 0.424 119 Y N 2.282 122.517 120.300 -0.110 0.000 2.328 119 Y HA 0.737 5.287 4.550 0.000 0.000 0.337 119 Y C 0.816 176.685 175.900 -0.052 0.000 0.966 119 Y CA -0.438 57.545 58.100 -0.194 0.000 1.136 119 Y CB 2.131 40.599 38.460 0.013 0.000 1.170 119 Y HN 0.730 nan 8.280 nan 0.000 0.470 120 G N 2.670 111.350 108.800 -0.199 0.000 2.420 120 G HA2 0.454 4.414 3.960 0.000 0.000 0.331 120 G HA3 0.454 4.414 3.960 0.000 0.000 0.331 120 G C -1.144 173.913 174.900 0.262 0.000 1.168 120 G CA -1.157 44.102 45.100 0.266 0.000 0.936 120 G HN 0.626 nan 8.290 nan 0.000 0.479 121 R N 1.187 121.971 120.500 0.473 0.000 2.449 121 R HA 0.037 4.377 4.340 0.000 0.000 0.296 121 R C 1.387 177.766 176.300 0.131 0.000 1.047 121 R CA -0.335 55.832 56.100 0.112 0.000 1.018 121 R CB 0.178 30.610 30.300 0.219 0.000 0.962 121 R HN 0.741 nan 8.270 nan 0.000 0.428 122 Y N 2.403 122.737 120.300 0.057 0.000 2.207 122 Y HA -0.197 4.353 4.550 0.000 0.000 0.287 122 Y C 1.731 177.683 175.900 0.086 0.000 1.156 122 Y CA 1.484 59.639 58.100 0.091 0.000 1.182 122 Y CB -0.584 37.885 38.460 0.016 0.000 0.979 122 Y HN 0.541 nan 8.280 nan 0.000 0.521 123 S N 0.352 116.028 115.700 -0.040 0.000 2.603 123 S HA 0.487 4.957 4.470 0.000 0.000 0.220 123 S C 0.985 175.566 174.600 -0.031 0.000 0.967 123 S CA -0.246 57.992 58.200 0.064 0.000 0.920 123 S CB -0.779 62.361 63.200 -0.101 0.000 0.773 123 S HN 0.670 nan 8.310 nan 0.000 0.529 124 A N 1.020 123.784 122.820 -0.094 0.000 2.271 124 A HA 0.702 5.022 4.320 0.000 0.000 0.288 124 A C -0.293 177.045 177.584 -0.410 0.000 1.094 124 A CA -0.590 51.265 52.037 -0.304 0.000 0.828 124 A CB 0.851 19.553 19.000 -0.497 0.000 1.091 124 A HN 0.381 nan 8.150 nan 0.000 0.493 125 V N 1.380 121.009 119.914 -0.475 0.000 2.409 125 V HA 0.455 4.575 4.120 0.000 0.000 0.291 125 V C -0.981 174.843 176.094 -0.451 0.000 1.020 125 V CA -0.161 61.954 62.300 -0.309 0.000 0.848 125 V CB 0.740 32.485 31.823 -0.129 0.000 0.990 125 V HN 0.689 nan 8.190 nan 0.000 0.430 126 F N 3.041 123.016 119.950 0.042 0.000 2.450 126 F HA 0.592 5.119 4.527 -0.000 0.000 0.328 126 F C 0.671 176.477 175.800 0.009 0.000 1.068 126 F CA -1.046 56.967 58.000 0.023 0.000 1.007 126 F CB 1.009 40.018 39.000 0.015 0.000 1.251 126 F HN 0.179 nan 8.300 nan 0.000 0.492 127 K N 1.101 121.647 120.400 0.243 0.000 2.297 127 K HA 0.064 4.384 4.320 0.000 0.000 0.286 127 K C 0.391 177.075 176.600 0.140 0.000 1.053 127 K CA 0.002 56.375 56.287 0.144 0.000 0.940 127 K CB 1.059 33.630 32.500 0.118 0.000 1.019 127 K HN 0.653 nan 8.250 nan 0.000 0.475 128 D N 1.921 122.359 120.400 0.064 0.000 2.149 128 D HA -0.197 4.443 4.640 0.000 0.000 0.198 128 D C 1.417 177.709 176.300 -0.015 0.000 0.990 128 D CA 2.084 56.088 54.000 0.008 0.000 0.839 128 D CB 0.460 41.257 40.800 -0.004 0.000 0.948 128 D HN 0.553 nan 8.370 nan 0.000 0.460 129 S N -0.485 115.226 115.700 0.017 0.000 2.343 129 S HA -0.226 4.244 4.470 0.000 0.000 0.219 129 S C 2.060 176.656 174.600 -0.008 0.000 1.033 129 S CA 0.926 59.122 58.200 -0.007 0.000 1.014 129 S CB -1.233 61.976 63.200 0.015 0.000 0.915 129 S HN 0.391 nan 8.310 nan 0.000 0.435 130 F N 2.885 122.788 119.950 -0.078 0.000 2.087 130 F HA -0.087 4.440 4.527 0.000 0.000 0.299 130 F C 1.984 177.689 175.800 -0.159 0.000 1.100 130 F CA 1.493 59.449 58.000 -0.073 0.000 1.226 130 F CB -0.583 38.416 39.000 -0.002 0.000 0.983 130 F HN 0.167 nan 8.300 nan 0.000 0.479 131 L N -0.465 120.597 121.223 -0.267 0.000 2.201 131 L HA -0.142 4.198 4.340 0.000 0.000 0.212 131 L C 2.688 179.341 176.870 -0.360 0.000 1.105 131 L CA 0.668 55.220 54.840 -0.479 0.000 0.775 131 L CB -0.641 41.172 42.059 -0.410 0.000 0.913 131 L HN 0.081 nan 8.230 nan 0.000 0.440 132 R N 1.095 121.440 120.500 -0.258 0.000 2.062 132 R HA -0.101 4.239 4.340 0.000 0.000 0.229 132 R C 2.107 178.234 176.300 -0.288 0.000 1.128 132 R CA 1.339 57.311 56.100 -0.213 0.000 0.960 132 R CB -0.154 30.056 30.300 -0.150 0.000 0.855 132 R HN 0.338 nan 8.270 nan 0.000 0.432 133 K N -0.313 119.840 120.400 -0.411 0.000 2.283 133 K HA -0.060 4.260 4.320 0.000 0.000 0.202 133 K C 1.958 178.145 176.600 -0.689 0.000 1.048 133 K CA 0.916 56.795 56.287 -0.682 0.000 0.948 133 K CB 0.010 31.868 32.500 -1.072 0.000 0.742 133 K HN 0.123 nan 8.250 nan 0.000 0.458 134 I N -0.161 120.107 120.570 -0.504 0.000 3.035 134 I HA 0.005 4.175 4.170 0.000 0.000 0.271 134 I C 1.083 177.095 176.117 -0.176 0.000 1.190 134 I CA 0.472 61.593 61.300 -0.299 0.000 1.472 134 I CB 0.228 37.960 38.000 -0.446 0.000 1.116 134 I HN 0.321 nan 8.210 nan 0.000 0.443 135 G N 0.958 109.642 108.800 -0.194 0.000 2.598 135 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 135 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 135 G C -0.430 174.425 174.900 -0.076 0.000 1.302 135 G CA -0.125 44.905 45.100 -0.118 0.000 0.903 135 G HN 0.306 nan 8.290 nan 0.000 0.575 142 F N 2.124 121.941 119.950 -0.221 0.000 2.397 142 F HA 0.683 5.210 4.527 0.000 0.000 0.331 142 F C -0.040 175.634 175.800 -0.210 0.000 1.090 142 F CA -0.148 57.706 58.000 -0.244 0.000 1.065 142 F CB 1.280 40.135 39.000 -0.242 0.000 1.184 142 F HN -0.084 nan 8.300 nan 0.000 0.499 143 Q N 2.991 122.112 119.800 -1.132 0.000 2.386 143 Q HA 0.312 4.652 4.340 0.000 0.000 0.274 143 Q C -1.761 173.770 176.000 -0.783 0.000 1.011 143 Q CA -0.688 54.707 55.803 -0.680 0.000 0.867 143 Q CB 2.183 30.651 28.738 -0.449 0.000 1.409 143 Q HN 0.685 nan 8.270 nan 0.000 0.395 144 T N 2.342 116.703 114.554 -0.321 0.000 2.837 144 T HA 0.671 5.021 4.350 0.000 0.000 0.285 144 T C -0.713 173.945 174.700 -0.070 0.000 0.984 144 T CA -0.124 61.906 62.100 -0.117 0.000 1.049 144 T CB 1.023 69.960 68.868 0.115 0.000 0.947 144 T HN 0.530 nan 8.240 nan 0.000 0.472 145 V N 0.711 120.547 119.914 -0.129 0.000 3.232 145 V HA 0.704 4.824 4.120 0.000 0.000 0.303 145 V C -1.662 174.286 176.094 -0.243 0.000 1.311 145 V CA -1.188 61.009 62.300 -0.173 0.000 1.061 145 V CB 2.374 34.030 31.823 -0.278 0.000 1.085 145 V HN 0.642 nan 8.190 nan 0.000 0.447 146 D N 0.489 120.829 120.400 -0.100 0.000 2.412 146 D HA 0.451 5.091 4.640 0.000 0.000 0.224 146 D C 0.422 176.646 176.300 -0.127 0.000 1.093 146 D CA -0.531 53.459 54.000 -0.016 0.000 0.850 146 D CB 0.800 41.755 40.800 0.257 0.000 1.046 146 D HN 0.495 nan 8.370 nan 0.000 0.507 147 F N 1.188 121.134 119.950 -0.007 0.000 2.502 147 F HA -0.053 4.474 4.527 0.000 0.000 0.298 147 F C 1.831 177.621 175.800 -0.017 0.000 1.111 147 F CA 0.249 58.234 58.000 -0.025 0.000 1.445 147 F CB 0.113 39.091 39.000 -0.037 0.000 1.081 147 F HN 0.214 nan 8.300 nan 0.000 0.558 151 C N 3.228 122.544 119.300 0.028 0.000 2.481 151 C HA 0.138 4.598 4.460 0.000 0.000 0.275 151 C C 2.159 177.154 174.990 0.007 0.000 1.419 151 C CA 0.076 59.106 59.018 0.020 0.000 1.773 151 C CB -1.055 26.693 27.740 0.014 0.000 1.862 151 C HN 0.493 nan 8.230 nan 0.000 0.530 152 R N 0.162 120.664 120.500 0.003 0.000 2.193 152 R HA -0.092 4.248 4.340 0.000 0.000 0.229 152 R C 1.947 178.236 176.300 -0.019 0.000 1.110 152 R CA 1.313 57.409 56.100 -0.007 0.000 0.988 152 R CB -0.993 29.303 30.300 -0.006 0.000 0.871 152 R HN 0.534 nan 8.270 nan 0.000 0.458 153 T N 0.824 115.368 114.554 -0.015 0.000 2.708 153 T HA -0.084 4.266 4.350 0.000 0.000 0.266 153 T C 2.037 176.701 174.700 -0.061 0.000 1.037 153 T CA 1.293 63.368 62.100 -0.042 0.000 1.146 153 T CB -0.118 68.741 68.868 -0.015 0.000 0.865 153 T HN -0.012 nan 8.240 nan 0.000 0.435 154 V N 2.268 122.166 119.914 -0.026 0.000 2.343 154 V HA -0.177 3.943 4.120 0.000 0.000 0.247 154 V C 2.308 178.374 176.094 -0.047 0.000 1.051 154 V CA 1.788 64.065 62.300 -0.039 0.000 1.036 154 V CB -0.588 31.225 31.823 -0.016 0.000 0.654 154 V HN 0.465 nan 8.190 nan 0.000 0.451 155 D N 0.578 120.959 120.400 -0.032 0.000 2.144 155 D HA -0.127 4.513 4.640 0.000 0.000 0.199 155 D C 2.201 178.481 176.300 -0.034 0.000 0.984 155 D CA 1.611 55.595 54.000 -0.027 0.000 0.834 155 D CB -0.341 40.449 40.800 -0.018 0.000 0.955 155 D HN 0.471 nan 8.370 nan 0.000 0.465 156 A N 0.824 123.617 122.820 -0.045 0.000 1.898 156 A HA -0.099 4.221 4.320 0.000 0.000 0.216 156 A C 2.382 179.934 177.584 -0.054 0.000 1.181 156 A CA 0.715 52.727 52.037 -0.041 0.000 0.620 156 A CB -0.637 18.338 19.000 -0.042 0.000 0.819 156 A HN 0.161 nan 8.150 nan 0.000 0.442 157 I N 0.078 120.575 120.570 -0.122 0.000 2.179 157 I HA -0.276 3.894 4.170 0.000 0.000 0.242 157 I C 2.165 178.256 176.117 -0.044 0.000 1.088 157 I CA 1.316 62.526 61.300 -0.150 0.000 1.357 157 I CB -0.531 37.280 38.000 -0.315 0.000 1.051 157 I HN 0.301 nan 8.210 nan 0.000 0.409 158 N N 1.017 119.694 118.700 -0.039 0.000 2.120 158 N HA -0.220 4.520 4.740 0.000 0.000 0.188 158 N C 1.804 177.314 175.510 0.001 0.000 1.024 158 N CA 1.250 54.294 53.050 -0.011 0.000 0.852 158 N CB -0.349 38.130 38.487 -0.013 0.000 1.003 158 N HN 0.216 nan 8.380 nan 0.000 0.424 159 K N 1.179 121.576 120.400 -0.005 0.000 2.057 159 K HA -0.035 4.285 4.320 0.000 0.000 0.207 159 K C 2.238 178.847 176.600 0.015 0.000 1.049 159 K CA 0.975 57.262 56.287 0.000 0.000 0.931 159 K CB -1.034 31.464 32.500 -0.004 0.000 0.714 159 K HN 0.195 nan 8.250 nan 0.000 0.440 160 C N -0.457 118.858 119.300 0.025 0.000 2.432 160 C HA -0.040 4.420 4.460 0.000 0.000 0.277 160 C C 2.457 177.486 174.990 0.067 0.000 1.249 160 C CA 1.034 60.080 59.018 0.046 0.000 1.725 160 C CB -0.837 26.941 27.740 0.063 0.000 2.028 160 C HN 0.374 nan 8.230 nan 0.000 0.477 161 V N 1.051 121.000 119.914 0.058 0.000 2.427 161 V HA -0.177 3.943 4.120 0.000 0.000 0.248 161 V C 2.157 178.308 176.094 0.095 0.000 1.051 161 V CA 2.547 64.897 62.300 0.084 0.000 1.048 161 V CB -0.839 31.022 31.823 0.063 0.000 0.666 161 V HN 0.668 nan 8.190 nan 0.000 0.456 162 D N 0.721 121.149 120.400 0.046 0.000 2.084 162 D HA -0.197 4.443 4.640 0.000 0.000 0.194 162 D C 2.052 178.346 176.300 -0.010 0.000 0.990 162 D CA 2.105 56.112 54.000 0.011 0.000 0.826 162 D CB -0.219 40.578 40.800 -0.004 0.000 0.971 162 D HN 0.506 nan 8.370 nan 0.000 0.453 163 I N -1.970 118.602 120.570 0.004 0.000 2.439 163 I HA -0.075 4.095 4.170 0.000 0.000 0.251 163 I C 2.061 178.144 176.117 -0.056 0.000 1.139 163 I CA 0.835 62.113 61.300 -0.036 0.000 1.438 163 I CB -0.864 37.123 38.000 -0.022 0.000 1.085 163 I HN -0.026 nan 8.210 nan 0.000 0.427 164 F N 3.642 123.518 119.950 -0.122 0.000 2.216 164 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 164 F C 2.319 177.982 175.800 -0.229 0.000 1.085 164 F CA 2.095 60.007 58.000 -0.147 0.000 1.326 164 F CB -0.244 38.710 39.000 -0.077 0.000 1.027 164 F HN 0.259 nan 8.300 nan 0.000 0.497 165 T N -2.986 111.508 114.554 -0.100 0.000 3.206 165 T HA 0.136 4.486 4.350 0.000 0.000 0.253 165 T C 0.316 174.834 174.700 -0.304 0.000 1.042 165 T CA 0.117 62.136 62.100 -0.135 0.000 0.931 165 T CB -0.202 68.726 68.868 0.101 0.000 1.029 165 T HN 0.249 nan 8.240 nan 0.000 0.564 166 E N 0.703 120.636 120.200 -0.444 0.000 2.440 166 E HA -0.245 4.105 4.350 0.000 0.000 0.246 166 E C 1.171 177.648 176.600 -0.206 0.000 1.165 166 E CA 0.963 57.138 56.400 -0.376 0.000 0.726 166 E CB -2.133 27.244 29.700 -0.539 0.000 1.271 166 E HN 1.104 nan 8.360 nan 0.000 0.397 167 G N -0.407 108.303 108.800 -0.150 0.000 2.179 167 G HA2 -0.392 3.568 3.960 0.000 0.000 0.260 167 G HA3 -0.392 3.568 3.960 0.000 0.000 0.260 167 G C 0.978 175.789 174.900 -0.148 0.000 0.977 167 G CA 0.721 45.751 45.100 -0.117 0.000 0.641 167 G HN 0.241 nan 8.290 nan 0.000 0.533 168 K N -0.281 120.007 120.400 -0.187 0.000 2.243 168 K HA 0.267 4.587 4.320 0.000 0.000 0.201 168 K C 1.058 177.581 176.600 -0.129 0.000 1.051 168 K CA 0.579 56.666 56.287 -0.332 0.000 0.970 168 K CB 0.377 32.577 32.500 -0.500 0.000 0.755 168 K HN 0.461 nan 8.250 nan 0.000 0.465 169 I N 2.257 122.814 120.570 -0.022 0.000 2.405 169 I HA 0.213 4.383 4.170 0.000 0.000 0.280 169 I C -0.845 175.283 176.117 0.018 0.000 1.027 169 I CA -0.779 60.542 61.300 0.035 0.000 1.161 169 I CB 0.465 38.511 38.000 0.076 0.000 1.300 169 I HN -0.012 nan 8.210 nan 0.000 0.463 170 N N 8.168 126.875 118.700 0.011 0.000 2.697 170 N HA 0.457 5.197 4.740 0.000 0.000 0.271 170 N C -2.969 172.545 175.510 0.007 0.000 1.149 170 N CA -0.661 52.392 53.050 0.004 0.000 0.939 170 N CB 2.174 40.654 38.487 -0.011 0.000 1.534 170 N HN 0.273 nan 8.380 nan 0.000 0.556 171 P HA 0.291 nan 4.420 nan 0.000 0.293 171 P C 0.612 177.919 177.300 0.012 0.000 1.291 171 P CA -0.700 62.403 63.100 0.006 0.000 0.867 171 P CB 1.922 33.621 31.700 -0.000 0.000 1.074 172 L N 2.807 124.040 121.223 0.017 0.000 2.027 172 L HA 0.039 4.379 4.340 0.000 0.000 0.206 172 L C 0.630 177.508 176.870 0.013 0.000 1.074 172 L CA 1.633 56.487 54.840 0.024 0.000 0.745 172 L CB -0.702 41.377 42.059 0.034 0.000 0.898 172 L HN 0.309 nan 8.230 nan 0.000 0.433 173 L N 0.987 122.210 121.223 0.001 0.000 2.265 173 L HA 0.237 4.577 4.340 0.000 0.000 0.288 173 L C 0.473 177.338 176.870 -0.010 0.000 1.058 173 L CA -0.302 54.533 54.840 -0.009 0.000 0.809 173 L CB 0.840 42.886 42.059 -0.022 0.000 1.179 173 L HN 0.117 nan 8.230 nan 0.000 0.429 174 D N 1.258 121.652 120.400 -0.010 0.000 2.392 174 D HA 0.022 4.662 4.640 0.000 0.000 0.206 174 D C 0.261 176.553 176.300 -0.013 0.000 1.046 174 D CA 0.482 54.476 54.000 -0.010 0.000 0.865 174 D CB 0.819 41.613 40.800 -0.009 0.000 0.969 174 D HN 0.667 nan 8.370 nan 0.000 0.509 175 E N 1.217 121.406 120.200 -0.017 0.000 2.222 175 E HA 0.525 4.875 4.350 0.000 0.000 0.267 175 E C -2.787 173.801 176.600 -0.021 0.000 0.884 175 E CA -2.060 54.329 56.400 -0.019 0.000 0.764 175 E CB 2.015 31.702 29.700 -0.022 0.000 1.169 175 E HN -0.274 nan 8.360 nan 0.000 0.413 179 D N -0.301 120.082 120.400 -0.029 0.000 2.979 179 D HA -0.170 4.470 4.640 0.000 0.000 0.208 179 D C 0.207 176.471 176.300 -0.061 0.000 1.122 179 D CA 1.974 55.953 54.000 -0.035 0.000 0.992 179 D CB -0.658 40.121 40.800 -0.035 0.000 1.117 179 D HN 0.611 nan 8.370 nan 0.000 0.397 180 T N 0.154 114.640 114.554 -0.113 0.000 2.851 180 T HA 0.294 4.644 4.350 0.000 0.000 0.298 180 T C 1.237 175.868 174.700 -0.116 0.000 0.977 180 T CA 0.077 62.034 62.100 -0.238 0.000 1.126 180 T CB 1.727 70.246 68.868 -0.583 0.000 0.916 180 T HN 0.373 nan 8.240 nan 0.000 0.529 181 C N 3.742 123.011 119.300 -0.052 0.000 2.464 181 C HA 0.618 5.078 4.460 0.000 0.000 0.348 181 C C -0.095 175.113 174.990 0.364 0.000 1.367 181 C CA -0.089 59.026 59.018 0.162 0.000 2.012 181 C CB -0.462 27.332 27.740 0.089 0.000 2.434 181 C HN 0.708 nan 8.230 nan 0.000 0.536 182 L N 0.892 122.217 121.223 0.169 0.000 2.472 182 L HA 0.643 4.983 4.340 0.000 0.000 0.260 182 L C -1.597 175.350 176.870 0.129 0.000 0.963 182 L CA -0.445 54.568 54.840 0.289 0.000 0.829 182 L CB 1.805 44.041 42.059 0.294 0.000 1.348 182 L HN 0.107 nan 8.230 nan 0.000 0.408 183 L N 4.116 125.498 121.223 0.265 0.000 2.343 183 L HA 0.805 5.145 4.340 0.000 0.000 0.278 183 L C -0.459 176.561 176.870 0.249 0.000 0.996 183 L CA -0.686 54.273 54.840 0.199 0.000 0.831 183 L CB 1.851 44.054 42.059 0.241 0.000 1.232 183 L HN 0.813 nan 8.230 nan 0.000 0.413 184 A N 6.261 129.182 122.820 0.170 0.000 2.258 184 A HA 0.762 5.082 4.320 0.000 0.000 0.316 184 A C -0.565 177.097 177.584 0.129 0.000 1.279 184 A CA -0.377 51.751 52.037 0.150 0.000 0.876 184 A CB 0.512 19.596 19.000 0.140 0.000 1.170 184 A HN 0.638 nan 8.150 nan 0.000 0.520 185 I N 1.709 122.354 120.570 0.126 0.000 2.530 185 I HA 0.525 4.695 4.170 0.000 0.000 0.297 185 I C 0.232 176.382 176.117 0.056 0.000 1.011 185 I CA -0.481 60.885 61.300 0.110 0.000 1.107 185 I CB 2.310 40.407 38.000 0.162 0.000 1.285 185 I HN 0.621 nan 8.210 nan 0.000 0.436 186 S N 4.450 120.186 115.700 0.061 0.000 2.536 186 S HA 0.902 5.372 4.470 0.000 0.000 0.287 186 S C -1.105 173.524 174.600 0.048 0.000 1.101 186 S CA -0.368 57.855 58.200 0.039 0.000 0.950 186 S CB 1.927 65.175 63.200 0.080 0.000 1.056 186 S HN 0.788 nan 8.310 nan 0.000 0.481 187 A N 2.483 125.302 122.820 -0.001 0.000 2.486 187 A HA 0.858 5.178 4.320 0.000 0.000 0.300 187 A C -0.668 177.041 177.584 0.209 0.000 1.048 187 A CA -0.486 51.604 52.037 0.090 0.000 0.696 187 A CB 1.542 20.574 19.000 0.052 0.000 1.278 187 A HN 1.890 nan 8.150 nan 0.000 0.405 188 V N -0.918 119.170 119.914 0.291 0.000 3.049 188 V HA 0.895 5.015 4.120 0.000 0.000 0.309 188 V C -1.220 175.000 176.094 0.210 0.000 1.148 188 V CA -0.829 61.584 62.300 0.189 0.000 0.990 188 V CB 1.416 33.312 31.823 0.121 0.000 1.039 188 V HN 1.373 nan 8.190 nan 0.000 0.430 189 Y N 3.510 123.717 120.300 -0.155 0.000 2.504 189 Y HA 0.828 5.378 4.550 -0.000 0.000 0.344 189 Y C -1.768 174.123 175.900 -0.014 0.000 1.023 189 Y CA -1.677 56.358 58.100 -0.109 0.000 1.020 189 Y CB 2.368 40.619 38.460 -0.349 0.000 1.282 189 Y HN 0.957 nan 8.280 nan 0.000 0.454 190 F N 5.885 125.325 119.950 -0.849 0.000 2.596 190 F HA 0.663 5.190 4.527 -0.000 0.000 0.311 190 F C -1.840 173.496 175.800 -0.774 0.000 1.116 190 F CA -0.573 57.115 58.000 -0.521 0.000 0.957 190 F CB 1.511 40.467 39.000 -0.074 0.000 1.250 190 F HN 0.507 nan 8.300 nan 0.000 0.444 191 K N 4.864 124.512 120.400 -1.253 0.000 2.561 191 K HA 0.828 5.148 4.320 0.000 0.000 0.254 191 K C -2.229 173.749 176.600 -1.038 0.000 0.942 191 K CA -0.615 55.107 56.287 -0.941 0.000 0.818 191 K CB 1.916 34.093 32.500 -0.538 0.000 1.306 191 K HN 0.986 nan 8.250 nan 0.000 0.435 192 A N 3.458 125.764 122.820 -0.856 0.000 2.577 192 A HA 0.459 4.779 4.320 0.000 0.000 0.297 192 A C -1.660 175.803 177.584 -0.202 0.000 1.060 192 A CA -0.982 50.710 52.037 -0.575 0.000 0.697 192 A CB 1.248 19.789 19.000 -0.765 0.000 1.281 192 A HN 0.651 nan 8.150 nan 0.000 0.402 193 K N 0.866 121.255 120.400 -0.018 0.000 2.185 193 K HA 0.309 4.629 4.320 0.000 0.000 0.271 193 K C -0.918 175.834 176.600 0.254 0.000 1.013 193 K CA -0.079 56.290 56.287 0.137 0.000 0.943 193 K CB 0.826 33.412 32.500 0.144 0.000 0.998 193 K HN 0.652 nan 8.250 nan 0.000 0.468 194 W N 2.709 124.210 121.300 0.334 0.000 2.193 194 W HA -0.014 4.646 4.660 -0.000 0.000 0.338 194 W C 1.612 178.205 176.519 0.124 0.000 1.310 194 W CA -0.337 57.124 57.345 0.194 0.000 1.243 194 W CB 0.245 29.784 29.460 0.131 0.000 1.165 194 W HN 0.542 nan 8.180 nan 0.000 0.566 195 L N 2.190 123.612 121.223 0.332 0.000 2.081 195 L HA -0.140 4.200 4.340 0.000 0.000 0.212 195 L C 0.800 177.761 176.870 0.152 0.000 1.080 195 L CA 1.492 56.449 54.840 0.194 0.000 0.754 195 L CB -0.101 42.039 42.059 0.135 0.000 0.893 195 L HN 0.423 nan 8.230 nan 0.000 0.433 196 M N 0.174 119.862 119.600 0.147 0.000 2.067 196 M HA 0.328 4.808 4.480 0.000 0.000 0.286 196 M C -2.365 173.946 176.300 0.019 0.000 0.922 196 M CA -1.746 53.586 55.300 0.053 0.000 0.937 196 M CB 1.751 34.324 32.600 -0.044 0.000 1.550 196 M HN -0.197 nan 8.290 nan 0.000 0.433 197 P HA 0.060 nan 4.420 nan 0.000 0.267 197 P C -0.895 176.396 177.300 -0.015 0.000 1.201 197 P CA 0.240 63.445 63.100 0.176 0.000 0.775 197 P CB 0.370 32.193 31.700 0.205 0.000 0.854 198 F N 0.279 120.248 119.950 0.031 0.000 2.375 198 F HA 0.201 4.728 4.527 0.000 0.000 0.333 198 F C 1.362 177.211 175.800 0.082 0.000 1.104 198 F CA -0.010 57.993 58.000 0.005 0.000 1.149 198 F CB 0.629 39.586 39.000 -0.071 0.000 1.190 198 F HN 0.230 nan 8.300 nan 0.000 0.533 199 E N 2.589 122.974 120.200 0.309 0.000 2.167 199 E HA 0.113 4.464 4.350 0.000 0.000 0.284 199 E C 0.545 177.238 176.600 0.154 0.000 1.016 199 E CA -0.320 56.198 56.400 0.196 0.000 0.817 199 E CB 1.039 30.826 29.700 0.144 0.000 1.080 199 E HN 0.566 nan 8.360 nan 0.000 0.397 200 K N 2.271 122.726 120.400 0.091 0.000 2.228 200 K HA -0.244 4.076 4.320 0.000 0.000 0.205 200 K C 1.189 177.794 176.600 0.008 0.000 1.045 200 K CA 1.301 57.620 56.287 0.054 0.000 0.931 200 K CB 0.061 32.581 32.500 0.033 0.000 0.727 200 K HN 0.504 nan 8.250 nan 0.000 0.458 201 E N -0.270 119.878 120.200 -0.087 0.000 2.204 201 E HA -0.161 4.189 4.350 0.000 0.000 0.195 201 E C 1.161 177.641 176.600 -0.200 0.000 0.990 201 E CA 0.924 57.197 56.400 -0.211 0.000 0.821 201 E CB -0.054 29.407 29.700 -0.399 0.000 0.750 201 E HN 0.280 nan 8.360 nan 0.000 0.477 202 F N 0.585 120.581 119.950 0.076 0.000 2.765 202 F HA 0.086 4.613 4.527 -0.000 0.000 0.302 202 F C 0.771 176.615 175.800 0.074 0.000 1.111 202 F CA 0.277 58.333 58.000 0.094 0.000 1.359 202 F CB 0.198 39.267 39.000 0.116 0.000 1.097 202 F HN -0.305 nan 8.300 nan 0.000 0.577 203 T N 1.441 116.103 114.554 0.179 0.000 2.761 203 T HA 0.458 4.808 4.350 0.000 0.000 0.296 203 T C 0.225 174.964 174.700 0.065 0.000 0.934 203 T CA -0.164 61.978 62.100 0.070 0.000 1.091 203 T CB 0.537 69.415 68.868 0.017 0.000 0.896 203 T HN 0.227 nan 8.240 nan 0.000 0.515 204 S N 2.128 117.848 115.700 0.033 0.000 2.625 204 S HA 0.503 4.973 4.470 0.000 0.000 0.271 204 S C -1.645 173.012 174.600 0.094 0.000 1.161 204 S CA -1.237 57.029 58.200 0.110 0.000 0.820 204 S CB 1.250 64.596 63.200 0.243 0.000 1.137 204 S HN 0.398 nan 8.310 nan 0.000 0.470 205 D N 1.259 121.760 120.400 0.168 0.000 2.417 205 D HA 0.405 5.045 4.640 0.000 0.000 0.250 205 D C -0.905 175.641 176.300 0.410 0.000 1.166 205 D CA 0.790 54.898 54.000 0.180 0.000 0.881 205 D CB 0.023 40.890 40.800 0.112 0.000 1.164 205 D HN 0.517 nan 8.370 nan 0.000 0.467 206 Y N 0.780 121.089 120.300 0.016 0.000 2.581 206 Y HA 0.320 4.870 4.550 -0.000 0.000 0.345 206 Y C -2.108 173.794 175.900 0.003 0.000 1.036 206 Y CA -2.795 55.309 58.100 0.005 0.000 1.042 206 Y CB 2.536 41.003 38.460 0.011 0.000 1.289 206 Y HN 0.131 nan 8.280 nan 0.000 0.471 207 P HA 0.084 nan 4.420 nan 0.000 0.275 207 P C -1.337 175.967 177.300 0.007 0.000 1.227 207 P CA 0.182 63.268 63.100 -0.023 0.000 0.781 207 P CB 0.528 32.127 31.700 -0.169 0.000 0.906 208 F N 2.926 122.780 119.950 -0.161 0.000 2.507 208 F HA 0.441 4.968 4.527 0.000 0.000 0.325 208 F C -0.963 174.730 175.800 -0.178 0.000 1.116 208 F CA -1.008 56.938 58.000 -0.090 0.000 0.930 208 F CB 1.090 40.065 39.000 -0.041 0.000 1.146 208 F HN 0.227 nan 8.300 nan 0.000 0.447 209 Y N 6.216 126.163 120.300 -0.588 0.000 2.627 209 Y HA 0.208 4.759 4.550 0.000 0.000 0.347 209 Y C 1.061 176.831 175.900 -0.217 0.000 1.099 209 Y CA -0.166 57.742 58.100 -0.320 0.000 1.408 209 Y CB 0.603 38.888 38.460 -0.292 0.000 1.247 209 Y HN 0.504 nan 8.280 nan 0.000 0.506 210 V N 1.537 121.558 119.914 0.178 0.000 2.407 210 V HA -0.186 3.934 4.120 0.000 0.000 0.248 210 V C 0.966 177.145 176.094 0.141 0.000 1.055 210 V CA 1.886 64.331 62.300 0.240 0.000 1.049 210 V CB -0.343 31.587 31.823 0.179 0.000 0.662 210 V HN 0.754 nan 8.190 nan 0.000 0.455 211 S N -3.177 112.598 115.700 0.125 0.000 2.671 211 S HA 0.487 4.957 4.470 0.000 0.000 0.277 211 S C -2.391 172.296 174.600 0.144 0.000 1.165 211 S CA -1.043 57.215 58.200 0.096 0.000 0.822 211 S CB 1.370 64.612 63.200 0.069 0.000 1.150 211 S HN -0.071 nan 8.310 nan 0.000 0.479 212 P HA -0.074 nan 4.420 nan 0.000 0.217 212 P C 1.039 178.438 177.300 0.166 0.000 1.151 212 P CA 2.172 65.301 63.100 0.048 0.000 0.849 212 P CB -0.121 31.572 31.700 -0.012 0.000 0.787 213 T N -5.359 109.277 114.554 0.138 0.000 3.252 213 T HA 0.227 4.577 4.350 0.000 0.000 0.286 213 T C 0.003 174.753 174.700 0.084 0.000 1.013 213 T CA -0.459 61.717 62.100 0.127 0.000 0.914 213 T CB -0.352 68.558 68.868 0.069 0.000 1.131 213 T HN -0.004 nan 8.240 nan 0.000 0.529 214 E N 1.698 121.950 120.200 0.087 0.000 2.141 214 E HA 0.507 4.857 4.350 0.000 0.000 0.259 214 E C -0.807 175.774 176.600 -0.032 0.000 0.883 214 E CA -0.617 55.802 56.400 0.031 0.000 0.744 214 E CB 0.821 30.547 29.700 0.044 0.000 1.150 214 E HN 0.411 nan 8.360 nan 0.000 0.420 215 M N 3.672 123.212 119.600 -0.101 0.000 2.300 215 M HA 0.437 4.917 4.480 0.000 0.000 0.348 215 M C -0.991 175.258 176.300 -0.085 0.000 1.151 215 M CA -0.968 54.208 55.300 -0.207 0.000 1.046 215 M CB 1.905 34.324 32.600 -0.302 0.000 1.647 215 M HN 0.231 nan 8.290 nan 0.000 0.451 216 V N 1.257 121.148 119.914 -0.038 0.000 2.789 216 V HA 0.271 4.391 4.120 0.000 0.000 0.311 216 V C -0.855 175.257 176.094 0.030 0.000 1.073 216 V CA -0.922 61.385 62.300 0.011 0.000 0.921 216 V CB 2.319 34.167 31.823 0.043 0.000 1.009 216 V HN 0.696 nan 8.190 nan 0.000 0.426 217 D N 2.541 122.951 120.400 0.016 0.000 2.417 217 D HA 0.422 5.062 4.640 0.000 0.000 0.250 217 D C -0.322 175.993 176.300 0.024 0.000 1.166 217 D CA 0.530 54.548 54.000 0.030 0.000 0.881 217 D CB 1.037 41.848 40.800 0.019 0.000 1.164 217 D HN 0.570 nan 8.370 nan 0.000 0.467 218 V N 0.430 120.372 119.914 0.046 0.000 2.876 218 V HA 0.560 4.680 4.120 0.000 0.000 0.312 218 V C -0.111 175.979 176.094 -0.008 0.000 1.085 218 V CA -1.062 61.236 62.300 -0.004 0.000 0.945 218 V CB 1.878 33.676 31.823 -0.042 0.000 1.017 218 V HN 0.388 nan 8.190 nan 0.000 0.428 219 S N 4.071 119.748 115.700 -0.039 0.000 2.430 219 S HA 0.516 4.986 4.470 0.000 0.000 0.282 219 S C -0.298 174.225 174.600 -0.127 0.000 1.186 219 S CA -0.346 57.818 58.200 -0.060 0.000 1.060 219 S CB -0.307 62.865 63.200 -0.046 0.000 0.966 219 S HN 0.866 nan 8.310 nan 0.000 0.501 220 M N 6.774 126.229 119.600 -0.241 0.000 2.180 220 M HA 0.485 4.965 4.480 0.000 0.000 0.350 220 M C -0.655 175.439 176.300 -0.344 0.000 1.125 220 M CA -0.085 54.990 55.300 -0.374 0.000 1.031 220 M CB 1.040 33.139 32.600 -0.835 0.000 1.623 220 M HN 0.611 nan 8.290 nan 0.000 0.451 221 M N 2.540 121.945 119.600 -0.325 0.000 2.314 221 M HA 0.454 4.934 4.480 0.000 0.000 0.342 221 M C -0.443 175.754 176.300 -0.170 0.000 1.171 221 M CA -0.239 54.854 55.300 -0.344 0.000 1.098 221 M CB 1.406 33.483 32.600 -0.873 0.000 1.559 221 M HN 0.625 nan 8.290 nan 0.000 0.459 222 S N 2.808 118.580 115.700 0.120 0.000 2.538 222 S HA 0.768 5.238 4.470 0.000 0.000 0.288 222 S C -0.932 173.766 174.600 0.163 0.000 1.108 222 S CA -0.851 57.426 58.200 0.128 0.000 0.971 222 S CB 2.216 65.513 63.200 0.161 0.000 1.041 222 S HN 0.763 nan 8.310 nan 0.000 0.483 223 M N 1.082 120.640 119.600 -0.071 0.000 2.704 223 M HA 0.546 5.026 4.480 0.000 0.000 0.284 223 M C 0.649 176.820 176.300 -0.215 0.000 1.275 223 M CA -0.495 54.703 55.300 -0.169 0.000 0.811 223 M CB 1.305 33.691 32.600 -0.355 0.000 1.741 223 M HN 0.854 nan 8.290 nan 0.000 0.458 224 G N 2.492 111.280 108.800 -0.020 0.000 2.228 224 G HA2 -0.181 3.779 3.960 0.000 0.000 0.291 224 G HA3 -0.181 3.779 3.960 0.000 0.000 0.291 224 G C -0.113 174.839 174.900 0.086 0.000 0.727 224 G CA 0.804 45.913 45.100 0.015 0.000 0.835 224 G HN 0.636 nan 8.290 nan 0.000 0.470 225 E N -0.920 119.361 120.200 0.136 0.000 2.259 225 E HA 0.716 5.066 4.350 0.000 0.000 0.257 225 E C 0.170 176.783 176.600 0.021 0.000 0.998 225 E CA -0.494 55.918 56.400 0.020 0.000 0.866 225 E CB 1.821 31.420 29.700 -0.170 0.000 1.220 225 E HN 0.229 nan 8.360 nan 0.000 0.415 226 A N 0.762 123.387 122.820 -0.325 0.000 2.337 226 A HA 0.776 5.097 4.320 0.000 0.000 0.331 226 A C -1.197 175.958 177.584 -0.714 0.000 1.137 226 A CA -0.400 51.398 52.037 -0.398 0.000 0.807 226 A CB 0.485 19.115 19.000 -0.617 0.000 1.250 226 A HN 0.416 nan 8.150 nan 0.000 0.468 227 F N -0.021 119.854 119.950 -0.126 0.000 2.645 227 F HA 0.352 4.879 4.527 0.000 0.000 0.310 227 F C 0.043 175.824 175.800 -0.031 0.000 1.102 227 F CA -0.992 56.968 58.000 -0.067 0.000 0.952 227 F CB 1.553 40.527 39.000 -0.043 0.000 1.326 227 F HN 0.453 nan 8.300 nan 0.000 0.456 228 N N 1.603 120.420 118.700 0.194 0.000 2.492 228 N HA 0.135 4.875 4.740 0.000 0.000 0.262 228 N C -0.895 174.743 175.510 0.214 0.000 1.202 228 N CA 0.352 53.484 53.050 0.136 0.000 0.926 228 N CB 0.292 38.836 38.487 0.094 0.000 1.078 228 N HN 0.660 nan 8.380 nan 0.000 0.454 229 H N -0.446 118.647 119.070 0.039 0.000 3.037 229 H HA 0.585 5.141 4.556 0.000 0.000 0.336 229 H C -2.035 173.290 175.328 -0.004 0.000 1.323 229 H CA -0.722 55.341 56.048 0.026 0.000 1.159 229 H CB 1.691 31.473 29.762 0.032 0.000 1.882 229 H HN 0.547 nan 8.280 nan 0.000 0.535 230 A N 2.178 124.537 122.820 -0.769 0.000 2.547 230 A HA 0.499 4.819 4.320 0.000 0.000 0.297 230 A C -1.210 175.963 177.584 -0.685 0.000 1.056 230 A CA -0.526 51.194 52.037 -0.529 0.000 0.688 230 A CB 1.808 20.646 19.000 -0.270 0.000 1.282 230 A HN 0.476 nan 8.150 nan 0.000 0.400 231 S N 0.774 116.231 115.700 -0.405 0.000 2.422 231 S HA 0.531 5.001 4.470 0.000 0.000 0.298 231 S C -0.299 174.064 174.600 -0.395 0.000 1.118 231 S CA -0.383 57.626 58.200 -0.318 0.000 1.083 231 S CB 0.896 64.017 63.200 -0.133 0.000 0.971 231 S HN 0.646 nan 8.310 nan 0.000 0.478 232 V N 4.561 124.093 119.914 -0.638 0.000 2.459 232 V HA 0.460 4.580 4.120 0.000 0.000 0.295 232 V C -0.386 175.325 176.094 -0.640 0.000 1.029 232 V CA -0.842 60.978 62.300 -0.801 0.000 0.874 232 V CB 1.688 32.519 31.823 -1.653 0.000 0.985 232 V HN 0.597 nan 8.190 nan 0.000 0.438 233 K N 3.651 123.834 120.400 -0.363 0.000 2.274 233 K HA 0.635 4.955 4.320 0.000 0.000 0.262 233 K C 0.200 176.722 176.600 -0.130 0.000 0.961 233 K CA -0.416 55.745 56.287 -0.209 0.000 0.833 233 K CB 1.827 34.254 32.500 -0.123 0.000 1.102 233 K HN 0.648 nan 8.250 nan 0.000 0.436 234 E N 0.771 120.933 120.200 -0.062 0.000 3.874 234 E HA 0.139 4.489 4.350 0.000 0.000 0.216 234 E C 0.368 177.003 176.600 0.057 0.000 1.307 234 E CA 0.047 56.472 56.400 0.041 0.000 1.536 234 E CB -0.581 29.203 29.700 0.140 0.000 1.996 234 E HN 0.652 nan 8.360 nan 0.000 0.602 235 G N 3.681 112.536 108.800 0.092 0.000 2.552 235 G HA2 -0.132 3.828 3.960 0.000 0.000 0.228 235 G HA3 -0.132 3.828 3.960 0.000 0.000 0.228 235 G C 0.126 175.103 174.900 0.128 0.000 1.150 235 G CA 0.189 45.345 45.100 0.093 0.000 0.857 235 G HN 0.029 nan 8.290 nan 0.000 0.512 236 N N 0.146 118.886 118.700 0.066 0.000 2.487 236 N HA 0.732 5.472 4.740 0.000 0.000 0.292 236 N C -0.263 175.299 175.510 0.087 0.000 1.108 236 N CA -0.182 52.854 53.050 -0.025 0.000 0.956 236 N CB 1.607 40.050 38.487 -0.073 0.000 1.176 236 N HN 0.565 nan 8.380 nan 0.000 0.484 237 F N -2.248 117.600 119.950 -0.171 0.000 2.741 237 F HA 0.583 5.110 4.527 0.000 0.000 0.313 237 F C -0.391 175.303 175.800 -0.176 0.000 1.153 237 F CA -1.206 56.695 58.000 -0.164 0.000 0.931 237 F CB 1.157 40.033 39.000 -0.206 0.000 1.335 237 F HN 0.241 nan 8.300 nan 0.000 0.460 238 S N 1.181 116.957 115.700 0.127 0.000 2.537 238 S HA 0.792 5.262 4.470 0.000 0.000 0.301 238 S C -1.252 173.409 174.600 0.102 0.000 1.092 238 S CA -0.599 57.608 58.200 0.013 0.000 1.048 238 S CB 1.214 64.507 63.200 0.155 0.000 1.053 238 S HN 0.850 nan 8.310 nan 0.000 0.501 239 I N 4.961 125.481 120.570 -0.083 0.000 2.499 239 I HA 0.621 4.791 4.170 0.000 0.000 0.288 239 I C -1.358 174.776 176.117 0.027 0.000 1.048 239 I CA -0.864 60.465 61.300 0.048 0.000 1.062 239 I CB 1.279 39.335 38.000 0.095 0.000 1.238 239 I HN 0.790 nan 8.210 nan 0.000 0.426 240 I N 6.558 127.203 120.570 0.123 0.000 2.785 240 I HA 0.435 4.605 4.170 0.000 0.000 0.302 240 I C -1.068 175.123 176.117 0.123 0.000 1.069 240 I CA -0.441 60.944 61.300 0.142 0.000 1.045 240 I CB 2.083 40.146 38.000 0.105 0.000 1.236 240 I HN 0.627 nan 8.210 nan 0.000 0.429 241 E N 7.051 127.334 120.200 0.138 0.000 2.165 241 E HA 0.440 4.790 4.350 0.000 0.000 0.266 241 E C -1.843 174.864 176.600 0.179 0.000 0.889 241 E CA -0.638 55.857 56.400 0.159 0.000 0.756 241 E CB 1.334 31.128 29.700 0.157 0.000 1.131 241 E HN 0.540 nan 8.360 nan 0.000 0.411 242 L N 7.420 128.734 121.223 0.152 0.000 2.276 242 L HA 0.461 4.801 4.340 0.000 0.000 0.286 242 L C -2.104 174.877 176.870 0.184 0.000 1.024 242 L CA -2.095 52.837 54.840 0.152 0.000 0.826 242 L CB 1.314 43.369 42.059 -0.007 0.000 1.211 242 L HN 0.424 nan 8.230 nan 0.000 0.422 243 P HA 0.153 nan 4.420 nan 0.000 0.278 243 P C -1.403 175.966 177.300 0.115 0.000 1.238 243 P CA -0.194 62.994 63.100 0.147 0.000 0.794 243 P CB 0.903 32.694 31.700 0.151 0.000 0.955 244 Y N 0.023 120.487 120.300 0.274 0.000 2.496 244 Y HA 0.224 4.774 4.550 0.000 0.000 0.331 244 Y C 0.897 176.878 175.900 0.135 0.000 1.140 244 Y CA -0.952 57.261 58.100 0.189 0.000 1.166 244 Y CB 1.020 39.553 38.460 0.123 0.000 1.249 244 Y HN 0.069 nan 8.280 nan 0.000 0.479 245 V N 2.772 122.845 119.914 0.265 0.000 2.617 245 V HA 0.314 4.434 4.120 0.000 0.000 0.304 245 V C 0.763 176.941 176.094 0.139 0.000 1.040 245 V CA 1.542 63.936 62.300 0.157 0.000 1.149 245 V CB -0.158 31.728 31.823 0.105 0.000 0.914 245 V HN 1.078 nan 8.190 nan 0.000 0.487 246 G N 4.770 113.637 108.800 0.113 0.000 2.418 246 G HA2 -0.124 3.836 3.960 0.000 0.000 0.206 246 G HA3 -0.124 3.836 3.960 0.000 0.000 0.206 246 G C -0.197 174.778 174.900 0.124 0.000 1.202 246 G CA 0.066 45.226 45.100 0.099 0.000 1.061 246 G HN 1.002 nan 8.290 nan 0.000 0.563 247 D N 0.630 121.108 120.400 0.130 0.000 2.670 247 D HA 0.406 5.046 4.640 0.000 0.000 0.255 247 D C 0.835 177.238 176.300 0.172 0.000 1.286 247 D CA 0.898 54.978 54.000 0.133 0.000 0.830 247 D CB -0.255 40.605 40.800 0.100 0.000 1.065 247 D HN 1.003 nan 8.370 nan 0.000 0.486 248 T N -2.581 112.125 114.554 0.254 0.000 2.916 248 T HA 0.753 5.103 4.350 0.000 0.000 0.292 248 T C -0.184 174.787 174.700 0.451 0.000 1.064 248 T CA -0.711 61.580 62.100 0.317 0.000 1.011 248 T CB 2.123 71.218 68.868 0.378 0.000 1.152 248 T HN 0.173 nan 8.240 nan 0.000 0.510 249 S N 0.519 116.472 115.700 0.421 0.000 2.625 249 S HA 0.692 5.163 4.470 0.000 0.000 0.271 249 S C -1.002 173.814 174.600 0.359 0.000 1.161 249 S CA -1.119 57.291 58.200 0.351 0.000 0.820 249 S CB 1.682 65.014 63.200 0.219 0.000 1.137 249 S HN 1.115 nan 8.310 nan 0.000 0.470 250 M N 2.551 122.308 119.600 0.261 0.000 2.114 250 M HA 0.605 5.085 4.480 0.000 0.000 0.332 250 M C -1.903 174.552 176.300 0.259 0.000 1.014 250 M CA -0.606 54.884 55.300 0.316 0.000 0.956 250 M CB 1.157 34.018 32.600 0.435 0.000 1.551 250 M HN 0.605 nan 8.290 nan 0.000 0.427 251 V N 6.010 126.081 119.914 0.262 0.000 2.407 251 V HA 0.467 4.587 4.120 0.000 0.000 0.278 251 V C -0.451 175.791 176.094 0.246 0.000 1.037 251 V CA -0.611 61.851 62.300 0.269 0.000 0.900 251 V CB 1.507 33.572 31.823 0.403 0.000 0.983 251 V HN 0.682 nan 8.190 nan 0.000 0.459 252 V N 6.547 126.579 119.914 0.196 0.000 2.495 252 V HA 0.514 4.634 4.120 0.000 0.000 0.298 252 V C -0.228 175.954 176.094 0.146 0.000 1.031 252 V CA -0.494 61.904 62.300 0.163 0.000 0.871 252 V CB 1.896 33.798 31.823 0.133 0.000 0.988 252 V HN 0.676 nan 8.190 nan 0.000 0.432 253 I N 5.610 126.246 120.570 0.109 0.000 2.330 253 I HA 0.375 4.545 4.170 0.000 0.000 0.286 253 I C -0.773 175.348 176.117 0.006 0.000 1.025 253 I CA -0.410 60.909 61.300 0.031 0.000 1.197 253 I CB 1.477 39.410 38.000 -0.112 0.000 1.358 253 I HN 0.404 nan 8.210 nan 0.000 0.467 254 L N 10.134 131.399 121.223 0.070 0.000 2.295 254 L HA 0.604 4.945 4.340 0.000 0.000 0.281 254 L C -2.423 174.498 176.870 0.085 0.000 1.018 254 L CA -1.817 53.062 54.840 0.066 0.000 0.841 254 L CB 0.906 43.016 42.059 0.085 0.000 1.218 254 L HN 0.233 nan 8.230 nan 0.000 0.424 255 P HA 0.032 nan 4.420 nan 0.000 0.267 255 P C -0.815 176.512 177.300 0.044 0.000 1.200 255 P CA 0.029 63.162 63.100 0.055 0.000 0.772 255 P CB 0.476 32.178 31.700 0.003 0.000 0.855 256 D N 2.352 122.779 120.400 0.045 0.000 2.982 256 D HA 0.069 4.709 4.640 0.000 0.000 0.238 256 D C 1.009 177.294 176.300 -0.024 0.000 1.168 256 D CA 0.479 54.484 54.000 0.008 0.000 0.947 256 D CB -0.536 40.264 40.800 -0.002 0.000 1.147 256 D HN 0.355 nan 8.370 nan 0.000 0.450 257 I N 0.328 120.824 120.570 -0.123 0.000 3.790 257 I HA -0.093 4.077 4.170 0.000 0.000 0.305 257 I C 0.570 176.621 176.117 -0.110 0.000 1.253 257 I CA 0.387 61.584 61.300 -0.171 0.000 1.355 257 I CB 0.683 38.500 38.000 -0.305 0.000 1.137 257 I HN -0.103 nan 8.210 nan 0.000 0.435 258 D N -0.647 119.709 120.400 -0.072 0.000 2.623 258 D HA 0.114 4.754 4.640 0.000 0.000 0.252 258 D C 1.086 177.375 176.300 -0.019 0.000 1.294 258 D CA -0.046 53.932 54.000 -0.036 0.000 0.824 258 D CB -0.122 40.660 40.800 -0.030 0.000 1.070 258 D HN 0.103 nan 8.370 nan 0.000 0.487 259 G N 0.449 109.237 108.800 -0.019 0.000 3.371 259 G HA2 0.086 4.046 3.960 0.000 0.000 0.248 259 G HA3 0.086 4.046 3.960 0.000 0.000 0.248 259 G C 1.036 175.933 174.900 -0.004 0.000 1.161 259 G CA -0.226 44.870 45.100 -0.006 0.000 0.796 259 G HN 0.238 nan 8.290 nan 0.000 0.539 260 L N 0.414 121.635 121.223 -0.003 0.000 2.056 260 L HA 0.065 4.405 4.340 0.000 0.000 0.207 260 L C 2.503 179.376 176.870 0.004 0.000 1.078 260 L CA 2.156 56.994 54.840 -0.003 0.000 0.749 260 L CB -0.271 41.801 42.059 0.021 0.000 0.901 260 L HN 0.389 nan 8.230 nan 0.000 0.433 261 E N -0.757 119.450 120.200 0.011 0.000 2.070 261 E HA -0.274 4.076 4.350 0.000 0.000 0.197 261 E C 2.131 178.741 176.600 0.018 0.000 1.004 261 E CA 1.758 58.165 56.400 0.013 0.000 0.805 261 E CB -0.133 29.572 29.700 0.009 0.000 0.744 261 E HN 0.715 nan 8.360 nan 0.000 0.451 262 S N -0.237 115.475 115.700 0.020 0.000 2.428 262 S HA -0.073 4.398 4.470 0.000 0.000 0.230 262 S C 1.982 176.611 174.600 0.048 0.000 1.014 262 S CA 0.669 58.890 58.200 0.034 0.000 0.957 262 S CB -0.277 62.945 63.200 0.036 0.000 0.784 262 S HN 0.288 nan 8.310 nan 0.000 0.499 263 I N 1.710 122.292 120.570 0.020 0.000 2.333 263 I HA -0.077 4.093 4.170 0.000 0.000 0.246 263 I C 2.892 179.037 176.117 0.047 0.000 1.106 263 I CA 1.383 62.679 61.300 -0.007 0.000 1.411 263 I CB -0.333 37.548 38.000 -0.198 0.000 1.082 263 I HN 0.393 nan 8.210 nan 0.000 0.420 264 E N 1.113 121.338 120.200 0.042 0.000 2.070 264 E HA -0.323 4.027 4.350 0.000 0.000 0.197 264 E C 2.102 178.762 176.600 0.101 0.000 1.004 264 E CA 1.630 58.089 56.400 0.098 0.000 0.805 264 E CB -0.042 29.699 29.700 0.069 0.000 0.744 264 E HN 0.501 nan 8.360 nan 0.000 0.451 265 Q N -0.442 119.397 119.800 0.065 0.000 2.368 265 Q HA -0.144 4.196 4.340 0.000 0.000 0.210 265 Q C 0.563 176.615 176.000 0.086 0.000 0.982 265 Q CA 1.289 57.126 55.803 0.057 0.000 0.884 265 Q CB -0.056 28.707 28.738 0.041 0.000 0.933 265 Q HN 0.282 nan 8.270 nan 0.000 0.460 266 N N -0.349 118.431 118.700 0.133 0.000 2.282 266 N HA 0.117 4.857 4.740 0.000 0.000 0.240 266 N C -1.119 174.522 175.510 0.218 0.000 1.182 266 N CA -0.180 52.971 53.050 0.168 0.000 0.874 266 N CB 0.706 39.325 38.487 0.221 0.000 1.126 266 N HN 0.020 nan 8.380 nan 0.000 0.516 267 L N 1.443 122.787 121.223 0.202 0.000 2.433 267 L HA 0.331 4.671 4.340 0.000 0.000 0.284 267 L C -0.447 176.472 176.870 0.082 0.000 1.120 267 L CA 0.618 55.585 54.840 0.212 0.000 0.879 267 L CB -0.224 41.970 42.059 0.224 0.000 1.232 267 L HN -0.042 nan 8.230 nan 0.000 0.454 268 T N 3.394 117.939 114.554 -0.014 0.000 2.887 268 T HA 0.254 4.604 4.350 0.000 0.000 0.288 268 T C 0.717 175.366 174.700 -0.084 0.000 1.021 268 T CA -0.460 61.609 62.100 -0.053 0.000 1.000 268 T CB 1.528 70.357 68.868 -0.065 0.000 1.034 268 T HN 0.527 nan 8.240 nan 0.000 0.467 269 D N 1.488 121.853 120.400 -0.059 0.000 2.158 269 D HA -0.118 4.522 4.640 0.000 0.000 0.197 269 D C 1.804 178.072 176.300 -0.052 0.000 0.995 269 D CA 1.599 55.579 54.000 -0.033 0.000 0.846 269 D CB 0.124 40.899 40.800 -0.043 0.000 0.941 269 D HN 0.485 nan 8.370 nan 0.000 0.456 270 T N 1.271 115.765 114.554 -0.100 0.000 2.737 270 T HA -0.105 4.245 4.350 0.000 0.000 0.265 270 T C 1.727 176.269 174.700 -0.264 0.000 1.038 270 T CA 0.820 62.839 62.100 -0.135 0.000 1.144 270 T CB -0.126 68.677 68.868 -0.107 0.000 0.866 270 T HN 0.055 nan 8.240 nan 0.000 0.434 271 N N 0.847 119.315 118.700 -0.388 0.000 2.084 271 N HA -0.022 4.719 4.740 0.000 0.000 0.190 271 N C 1.528 176.207 175.510 -1.386 0.000 1.030 271 N CA 0.813 53.352 53.050 -0.852 0.000 0.849 271 N CB -0.650 37.326 38.487 -0.852 0.000 1.012 271 N HN 0.318 nan 8.380 nan 0.000 0.423 272 F N 2.086 121.444 119.950 -0.986 0.000 2.161 272 F HA -0.171 4.357 4.527 0.000 0.000 0.300 272 F C 2.280 177.934 175.800 -0.243 0.000 1.089 272 F CA 1.522 59.212 58.000 -0.516 0.000 1.282 272 F CB -0.074 38.815 39.000 -0.184 0.000 1.010 272 F HN -0.033 nan 8.300 nan 0.000 0.485 273 K N 0.443 120.684 120.400 -0.264 0.000 2.103 273 K HA -0.191 4.129 4.320 0.000 0.000 0.204 273 K C 2.351 178.812 176.600 -0.232 0.000 1.052 273 K CA 1.212 57.369 56.287 -0.216 0.000 0.945 273 K CB -0.226 32.224 32.500 -0.082 0.000 0.722 273 K HN 0.231 nan 8.250 nan 0.000 0.443 274 K N -0.071 120.156 120.400 -0.289 0.000 2.032 274 K HA -0.172 4.148 4.320 0.000 0.000 0.209 274 K C 1.815 178.396 176.600 -0.030 0.000 1.048 274 K CA 1.742 57.924 56.287 -0.174 0.000 0.927 274 K CB -0.130 32.244 32.500 -0.211 0.000 0.712 274 K HN 0.232 nan 8.250 nan 0.000 0.441 275 W N 0.681 121.913 121.300 -0.113 0.000 2.335 275 W HA -0.184 4.476 4.660 -0.000 0.000 0.311 275 W C 2.453 178.851 176.519 -0.201 0.000 1.213 275 W CA 0.117 57.383 57.345 -0.133 0.000 1.274 275 W CB -1.547 27.880 29.460 -0.056 0.000 1.148 275 W HN 0.216 nan 8.180 nan 0.000 0.498 276 C N 0.441 119.675 119.300 -0.109 0.000 2.429 276 C HA -0.188 4.273 4.460 0.000 0.000 0.277 276 C C 2.244 177.194 174.990 -0.067 0.000 1.262 276 C CA 1.335 60.258 59.018 -0.158 0.000 1.733 276 C CB -1.206 26.359 27.740 -0.292 0.000 2.010 276 C HN 0.269 nan 8.230 nan 0.000 0.483 277 D N 0.920 121.284 120.400 -0.061 0.000 2.182 277 D HA -0.104 4.536 4.640 0.000 0.000 0.201 277 D C 2.218 178.508 176.300 -0.016 0.000 0.986 277 D CA 1.863 55.843 54.000 -0.033 0.000 0.847 277 D CB -0.486 40.293 40.800 -0.035 0.000 0.942 277 D HN 0.642 nan 8.370 nan 0.000 0.467 278 S N -0.666 115.031 115.700 -0.004 0.000 2.603 278 S HA 0.040 4.510 4.470 0.000 0.000 0.220 278 S C 0.978 175.565 174.600 -0.023 0.000 0.967 278 S CA -0.234 57.962 58.200 -0.008 0.000 0.920 278 S CB -0.275 62.926 63.200 0.002 0.000 0.773 278 S HN 0.079 nan 8.310 nan 0.000 0.529 279 M N 2.535 122.123 119.600 -0.021 0.000 2.238 279 M HA 0.341 4.821 4.480 0.000 0.000 0.347 279 M C -0.539 175.760 176.300 -0.000 0.000 1.173 279 M CA 0.232 55.522 55.300 -0.017 0.000 1.147 279 M CB 0.363 32.963 32.600 -0.001 0.000 1.547 279 M HN 0.122 nan 8.290 nan 0.000 0.455 280 D N 0.838 121.247 120.400 0.014 0.000 2.547 280 D HA 0.523 5.163 4.640 0.000 0.000 0.231 280 D C -0.951 175.355 176.300 0.009 0.000 1.099 280 D CA -0.425 53.578 54.000 0.005 0.000 0.901 280 D CB 1.895 42.693 40.800 -0.002 0.000 1.478 280 D HN 0.663 nan 8.370 nan 0.000 0.471 281 A N 1.594 124.389 122.820 -0.041 0.000 2.488 281 A HA 0.554 4.874 4.320 0.000 0.000 0.249 281 A C -0.065 177.427 177.584 -0.154 0.000 1.083 281 A CA 0.285 52.260 52.037 -0.102 0.000 0.768 281 A CB -0.036 18.866 19.000 -0.164 0.000 1.017 281 A HN 0.516 nan 8.150 nan 0.000 0.496 282 M N 1.436 120.929 119.600 -0.177 0.000 2.520 282 M HA 0.389 4.869 4.480 0.000 0.000 0.280 282 M C -1.422 174.733 176.300 -0.242 0.000 1.232 282 M CA -0.153 55.024 55.300 -0.206 0.000 0.892 282 M CB 1.925 34.501 32.600 -0.041 0.000 1.728 282 M HN 0.573 nan 8.290 nan 0.000 0.475 283 F N 2.463 122.404 119.950 -0.014 0.000 2.412 283 F HA 0.693 5.220 4.527 0.000 0.000 0.348 283 F C 0.077 175.865 175.800 -0.020 0.000 1.102 283 F CA -0.291 57.702 58.000 -0.013 0.000 1.196 283 F CB 0.800 39.784 39.000 -0.027 0.000 1.144 283 F HN 0.420 nan 8.300 nan 0.000 0.541 284 I N 2.051 122.740 120.570 0.199 0.000 2.785 284 I HA 0.244 4.414 4.170 0.000 0.000 0.293 284 I C -1.802 174.345 176.117 0.051 0.000 1.446 284 I CA -0.695 60.634 61.300 0.048 0.000 1.028 284 I CB 1.661 39.587 38.000 -0.124 0.000 1.349 284 I HN 0.365 nan 8.210 nan 0.000 0.438 285 D N 6.081 126.466 120.400 -0.024 0.000 2.256 285 D HA 0.452 5.092 4.640 0.000 0.000 0.250 285 D C -0.663 175.483 176.300 -0.257 0.000 1.093 285 D CA 0.098 54.029 54.000 -0.115 0.000 0.882 285 D CB 2.291 43.050 40.800 -0.068 0.000 1.185 285 D HN 0.175 nan 8.370 nan 0.000 0.437 286 V N 4.121 123.793 119.914 -0.403 0.000 2.417 286 V HA 0.292 4.412 4.120 0.000 0.000 0.291 286 V C -0.321 175.464 176.094 -0.515 0.000 1.024 286 V CA -0.660 61.401 62.300 -0.397 0.000 0.861 286 V CB 1.457 33.033 31.823 -0.411 0.000 0.985 286 V HN 0.514 nan 8.190 nan 0.000 0.436 287 H N 5.660 124.726 119.070 -0.007 0.000 2.744 287 H HA 0.617 5.173 4.556 0.000 0.000 0.339 287 H C -1.137 174.152 175.328 -0.065 0.000 1.004 287 H CA -0.552 55.474 56.048 -0.036 0.000 1.257 287 H CB 2.295 32.063 29.762 0.010 0.000 1.552 287 H HN 0.363 nan 8.280 nan 0.000 0.522 288 I N 3.243 123.771 120.570 -0.070 0.000 2.802 288 I HA 0.244 4.414 4.170 0.000 0.000 0.298 288 I C -2.692 173.347 176.117 -0.129 0.000 1.176 288 I CA -2.298 58.958 61.300 -0.074 0.000 1.025 288 I CB 2.719 40.642 38.000 -0.129 0.000 1.243 288 I HN 0.199 nan 8.210 nan 0.000 0.424 289 P HA 0.147 nan 4.420 nan 0.000 0.271 289 P C -0.713 176.622 177.300 0.058 0.000 1.218 289 P CA -0.361 62.735 63.100 -0.006 0.000 0.780 289 P CB 0.710 32.394 31.700 -0.025 0.000 0.901 290 K N 3.854 124.234 120.400 -0.032 0.000 2.258 290 K HA 0.477 4.797 4.320 0.000 0.000 0.284 290 K C -0.942 175.699 176.600 0.069 0.000 1.051 290 K CA -0.320 55.922 56.287 -0.074 0.000 0.923 290 K CB -0.056 32.377 32.500 -0.112 0.000 1.046 290 K HN 0.454 nan 8.250 nan 0.000 0.474 291 F N 0.561 120.423 119.950 -0.146 0.000 2.668 291 F HA 0.549 5.076 4.527 -0.000 0.000 0.309 291 F C -1.539 174.146 175.800 -0.192 0.000 1.117 291 F CA -1.170 56.731 58.000 -0.165 0.000 0.951 291 F CB 1.412 40.303 39.000 -0.183 0.000 1.323 291 F HN 0.195 nan 8.300 nan 0.000 0.451 292 K N 2.261 122.676 120.400 0.026 0.000 2.378 292 K HA 0.805 5.125 4.320 0.000 0.000 0.252 292 K C -1.875 174.679 176.600 -0.075 0.000 0.931 292 K CA -0.982 55.215 56.287 -0.150 0.000 0.794 292 K CB 2.861 35.276 32.500 -0.141 0.000 1.181 292 K HN 0.649 nan 8.250 nan 0.000 0.425 293 V N 1.263 121.052 119.914 -0.209 0.000 2.969 293 V HA 0.411 4.531 4.120 0.000 0.000 0.304 293 V C -0.780 175.232 176.094 -0.136 0.000 1.192 293 V CA -0.896 61.343 62.300 -0.102 0.000 0.962 293 V CB 2.310 34.129 31.823 -0.006 0.000 1.045 293 V HN 0.981 nan 8.190 nan 0.000 0.428 294 T N 0.137 114.692 114.554 0.001 0.000 2.886 294 T HA 0.880 5.230 4.350 0.000 0.000 0.292 294 T C -0.209 174.539 174.700 0.080 0.000 1.012 294 T CA -0.362 61.794 62.100 0.094 0.000 0.982 294 T CB 1.947 70.893 68.868 0.130 0.000 1.018 294 T HN 1.202 nan 8.240 nan 0.000 0.451 295 G N 0.020 108.886 108.800 0.111 0.000 2.574 295 G HA2 0.637 4.597 3.960 0.000 0.000 0.299 295 G HA3 0.637 4.597 3.960 0.000 0.000 0.299 295 G C -1.398 173.351 174.900 -0.251 0.000 1.298 295 G CA -0.933 44.104 45.100 -0.104 0.000 0.952 295 G HN 0.855 nan 8.290 nan 0.000 0.477 296 S N -0.195 115.141 115.700 -0.607 0.000 2.736 296 S HA 0.686 5.156 4.470 0.000 0.000 0.285 296 S C -1.697 172.556 174.600 -0.578 0.000 1.163 296 S CA -0.559 57.414 58.200 -0.378 0.000 1.025 296 S CB 0.330 63.424 63.200 -0.176 0.000 1.030 296 S HN 0.436 nan 8.310 nan 0.000 0.486 297 Y N 2.481 122.831 120.300 0.083 0.000 2.462 297 Y HA 0.524 5.074 4.550 0.001 0.000 0.346 297 Y C 0.225 176.145 175.900 0.033 0.000 0.976 297 Y CA -1.170 56.968 58.100 0.062 0.000 1.044 297 Y CB 1.182 39.696 38.460 0.090 0.000 1.230 297 Y HN 0.555 nan 8.280 nan 0.000 0.455 298 N N 2.883 121.660 118.700 0.130 0.000 2.437 298 N HA 0.247 4.987 4.740 0.000 0.000 0.259 298 N C -0.193 175.316 175.510 -0.001 0.000 0.983 298 N CA -0.107 52.959 53.050 0.026 0.000 0.937 298 N CB 1.007 39.482 38.487 -0.020 0.000 1.122 298 N HN 0.859 nan 8.380 nan 0.000 0.499 299 L N 2.950 124.138 121.223 -0.059 0.000 2.509 299 L HA 0.050 4.390 4.340 0.000 0.000 0.222 299 L C 1.940 178.667 176.870 -0.237 0.000 1.123 299 L CA 0.051 54.822 54.840 -0.113 0.000 0.856 299 L CB 0.066 42.064 42.059 -0.102 0.000 0.985 299 L HN 0.326 nan 8.230 nan 0.000 0.456 300 V N 0.138 119.804 119.914 -0.414 0.000 2.231 300 V HA -0.355 3.765 4.120 0.000 0.000 0.250 300 V C 2.144 178.053 176.094 -0.309 0.000 1.058 300 V CA 2.228 64.118 62.300 -0.684 0.000 1.022 300 V CB -0.497 30.931 31.823 -0.658 0.000 0.640 300 V HN 0.427 nan 8.190 nan 0.000 0.445 301 D N 0.304 120.596 120.400 -0.179 0.000 2.106 301 D HA -0.166 4.474 4.640 0.000 0.000 0.191 301 D C 2.232 178.499 176.300 -0.054 0.000 0.997 301 D CA 1.884 55.833 54.000 -0.085 0.000 0.834 301 D CB -0.574 40.191 40.800 -0.058 0.000 0.956 301 D HN 0.449 nan 8.370 nan 0.000 0.448 302 A N 0.579 123.361 122.820 -0.064 0.000 1.908 302 A HA -0.155 4.165 4.320 0.000 0.000 0.218 302 A C 2.427 179.998 177.584 -0.021 0.000 1.181 302 A CA 1.125 53.134 52.037 -0.047 0.000 0.627 302 A CB -0.841 18.119 19.000 -0.066 0.000 0.818 302 A HN 0.242 nan 8.150 nan 0.000 0.445 303 L N -0.740 120.469 121.223 -0.024 0.000 2.156 303 L HA -0.121 4.219 4.340 0.000 0.000 0.208 303 L C 2.499 179.443 176.870 0.122 0.000 1.095 303 L CA 0.668 55.540 54.840 0.053 0.000 0.770 303 L CB -0.392 41.751 42.059 0.140 0.000 0.914 303 L HN 0.261 nan 8.230 nan 0.000 0.439 304 V N 0.049 120.029 119.914 0.110 0.000 2.244 304 V HA -0.283 3.837 4.120 0.000 0.000 0.244 304 V C 2.336 178.475 176.094 0.075 0.000 1.042 304 V CA 1.703 64.077 62.300 0.123 0.000 1.006 304 V CB -0.503 31.376 31.823 0.094 0.000 0.641 304 V HN 0.415 nan 8.190 nan 0.000 0.446 305 K N -0.101 120.325 120.400 0.043 0.000 2.293 305 K HA -0.159 4.161 4.320 0.000 0.000 0.204 305 K C 1.701 178.327 176.600 0.044 0.000 1.045 305 K CA 1.227 57.533 56.287 0.032 0.000 0.933 305 K CB -0.297 32.211 32.500 0.012 0.000 0.736 305 K HN 0.410 nan 8.250 nan 0.000 0.463 306 L N -0.646 120.615 121.223 0.063 0.000 2.592 306 L HA 0.101 4.441 4.340 0.000 0.000 0.227 306 L C 1.084 178.018 176.870 0.105 0.000 1.127 306 L CA 0.256 55.148 54.840 0.087 0.000 0.884 306 L CB 0.359 42.489 42.059 0.118 0.000 1.065 306 L HN 0.436 nan 8.230 nan 0.000 0.457 307 G N 0.056 108.912 108.800 0.092 0.000 2.192 307 G HA2 -0.208 3.752 3.960 0.000 0.000 0.193 307 G HA3 -0.208 3.752 3.960 0.000 0.000 0.193 307 G C 0.171 175.129 174.900 0.096 0.000 0.999 307 G CA -0.598 44.554 45.100 0.086 0.000 0.659 307 G HN 0.146 nan 8.290 nan 0.000 0.503 308 L N 2.245 123.539 121.223 0.118 0.000 2.512 308 L HA 0.386 4.726 4.340 0.000 0.000 0.247 308 L C 1.638 178.579 176.870 0.117 0.000 1.204 308 L CA 0.548 55.449 54.840 0.102 0.000 1.153 308 L CB 0.837 42.969 42.059 0.122 0.000 1.415 308 L HN 0.238 nan 8.230 nan 0.000 0.406 309 T N -0.726 113.873 114.554 0.075 0.000 3.037 309 T HA 0.069 4.419 4.350 0.000 0.000 0.251 309 T C 1.093 175.819 174.700 0.044 0.000 1.079 309 T CA 0.457 62.602 62.100 0.076 0.000 1.067 309 T CB 0.235 69.137 68.868 0.057 0.000 0.948 309 T HN 0.382 nan 8.240 nan 0.000 0.496 310 E N 0.883 121.085 120.200 0.002 0.000 2.609 310 E HA 0.252 4.602 4.350 0.000 0.000 0.208 310 E C 0.671 177.214 176.600 -0.095 0.000 1.013 310 E CA 0.037 56.416 56.400 -0.035 0.000 1.093 310 E CB 1.113 30.785 29.700 -0.046 0.000 1.129 310 E HN 0.341 nan 8.360 nan 0.000 0.450 311 V N -0.499 119.341 119.914 -0.123 0.000 3.219 311 V HA 0.167 4.287 4.120 0.000 0.000 0.240 311 V C 0.237 176.102 176.094 -0.381 0.000 1.222 311 V CA 0.552 62.671 62.300 -0.303 0.000 1.181 311 V CB 0.312 31.807 31.823 -0.547 0.000 0.941 311 V HN 0.067 nan 8.190 nan 0.000 0.471 312 F N 0.684 120.692 119.950 0.097 0.000 2.425 312 F HA 0.721 5.249 4.527 0.001 0.000 0.331 312 F C 0.969 176.808 175.800 0.065 0.000 1.085 312 F CA -0.281 57.766 58.000 0.078 0.000 1.028 312 F CB 0.837 39.860 39.000 0.039 0.000 1.177 312 F HN 0.269 nan 8.300 nan 0.000 0.487 313 G N 1.335 110.277 108.800 0.236 0.000 2.860 313 G HA2 -0.220 3.740 3.960 0.000 0.000 0.553 313 G HA3 -0.220 3.740 3.960 0.000 0.000 0.553 313 G C 0.741 175.705 174.900 0.106 0.000 1.439 313 G CA -0.440 44.744 45.100 0.140 0.000 0.879 313 G HN 0.819 nan 8.290 nan 0.000 0.545 314 S N -0.547 115.197 115.700 0.073 0.000 2.490 314 S HA -0.395 4.075 4.470 0.000 0.000 0.291 314 S C 2.704 177.332 174.600 0.047 0.000 1.182 314 S CA 4.108 62.340 58.200 0.053 0.000 1.215 314 S CB -1.371 61.851 63.200 0.037 0.000 1.176 314 S HN 2.363 nan 8.310 nan 0.000 0.440 315 T N 0.463 115.041 114.554 0.040 0.000 3.139 315 T HA 0.163 4.513 4.350 0.000 0.000 0.267 315 T C 0.860 175.554 174.700 -0.011 0.000 1.164 315 T CA 0.638 62.745 62.100 0.013 0.000 1.075 315 T CB -0.855 68.020 68.868 0.011 0.000 0.904 315 T HN 0.540 nan 8.240 nan 0.000 0.540 316 G N 1.238 110.062 108.800 0.040 0.000 2.343 316 G HA2 0.360 4.320 3.960 0.000 0.000 0.254 316 G HA3 0.360 4.320 3.960 0.000 0.000 0.254 316 G C -0.857 173.991 174.900 -0.086 0.000 1.277 316 G CA -0.500 44.618 45.100 0.031 0.000 0.909 316 G HN 0.353 nan 8.290 nan 0.000 0.502 317 D N 1.584 121.727 120.400 -0.429 0.000 2.441 317 D HA 0.303 4.943 4.640 0.000 0.000 0.231 317 D C -0.916 175.017 176.300 -0.611 0.000 1.073 317 D CA -0.695 53.096 54.000 -0.347 0.000 0.850 317 D CB 0.501 41.146 40.800 -0.258 0.000 1.062 317 D HN 0.346 nan 8.370 nan 0.000 0.524 318 Y N 1.904 122.165 120.300 -0.065 0.000 2.516 318 Y HA 0.223 4.773 4.550 0.000 0.000 0.341 318 Y C 1.352 177.194 175.900 -0.096 0.000 0.912 318 Y CA -0.520 57.527 58.100 -0.089 0.000 1.167 318 Y CB 0.931 39.327 38.460 -0.106 0.000 1.195 318 Y HN 0.245 nan 8.280 nan 0.000 0.610 319 S N -0.389 115.310 115.700 -0.002 0.000 2.603 319 S HA -0.041 4.430 4.470 0.000 0.000 0.220 319 S C 1.264 175.855 174.600 -0.016 0.000 0.967 319 S CA 0.433 58.625 58.200 -0.013 0.000 0.920 319 S CB -0.212 62.972 63.200 -0.026 0.000 0.773 319 S HN 0.642 nan 8.310 nan 0.000 0.529 320 N N 0.491 119.181 118.700 -0.015 0.000 2.268 320 N HA 0.289 5.029 4.740 0.000 0.000 0.204 320 N C 1.231 176.740 175.510 -0.002 0.000 1.124 320 N CA 0.015 53.067 53.050 0.003 0.000 0.838 320 N CB 0.214 38.702 38.487 0.002 0.000 0.994 320 N HN 0.365 nan 8.380 nan 0.000 0.489 321 M N -1.042 118.494 119.600 -0.107 0.000 3.049 321 M HA 0.238 4.719 4.480 0.000 0.000 0.234 321 M C -0.057 176.163 176.300 -0.132 0.000 1.632 321 M CA 0.580 55.631 55.300 -0.416 0.000 1.259 321 M CB 0.600 32.821 32.600 -0.631 0.000 1.199 321 M HN -0.017 nan 8.290 nan 0.000 0.580 325 S N 0.869 116.532 115.700 -0.062 0.000 2.731 325 S HA 0.040 4.510 4.470 0.000 0.000 0.249 325 S C 0.057 174.642 174.600 -0.024 0.000 1.390 325 S CA 0.119 58.293 58.200 -0.043 0.000 0.964 325 S CB 0.147 63.316 63.200 -0.051 0.000 0.965 325 S HN 0.312 nan 8.310 nan 0.000 0.579 326 D N 0.806 121.199 120.400 -0.012 0.000 2.412 326 D HA 0.398 5.038 4.640 0.000 0.000 0.224 326 D C -0.251 176.058 176.300 0.015 0.000 1.093 326 D CA -0.554 53.450 54.000 0.007 0.000 0.850 326 D CB 0.979 41.782 40.800 0.006 0.000 1.046 326 D HN 0.592 nan 8.370 nan 0.000 0.507 327 V N 1.267 121.202 119.914 0.035 0.000 2.732 327 V HA 0.842 4.962 4.120 0.000 0.000 0.310 327 V C -0.206 175.927 176.094 0.065 0.000 1.053 327 V CA -0.524 61.790 62.300 0.024 0.000 0.957 327 V CB 1.827 33.643 31.823 -0.011 0.000 1.018 327 V HN 0.423 nan 8.190 nan 0.000 0.452 328 S N 1.937 117.649 115.700 0.020 0.000 2.548 328 S HA 0.688 5.158 4.470 0.000 0.000 0.286 328 S C -0.743 173.844 174.600 -0.021 0.000 1.098 328 S CA -0.572 57.657 58.200 0.049 0.000 0.930 328 S CB 1.945 65.184 63.200 0.065 0.000 1.070 328 S HN 0.832 nan 8.310 nan 0.000 0.480 329 V N 2.977 122.891 119.914 -0.001 0.000 2.334 329 V HA 0.267 4.387 4.120 0.000 0.000 0.267 329 V C -0.317 175.880 176.094 0.172 0.000 1.040 329 V CA -0.269 62.041 62.300 0.017 0.000 0.866 329 V CB 0.940 32.732 31.823 -0.052 0.000 1.019 329 V HN 0.839 nan 8.190 nan 0.000 0.468 330 D N 4.070 124.527 120.400 0.095 0.000 2.388 330 D HA 0.499 5.139 4.640 0.000 0.000 0.221 330 D C 0.436 176.759 176.300 0.038 0.000 1.133 330 D CA 0.527 54.575 54.000 0.080 0.000 0.831 330 D CB 1.281 42.097 40.800 0.028 0.000 0.962 330 D HN 0.642 nan 8.370 nan 0.000 0.502 331 A N 0.588 123.439 122.820 0.051 0.000 2.586 331 A HA 0.609 4.929 4.320 0.000 0.000 0.296 331 A C -1.643 175.941 177.584 -0.001 0.000 1.040 331 A CA -0.767 51.255 52.037 -0.026 0.000 0.701 331 A CB 1.203 20.186 19.000 -0.028 0.000 1.277 331 A HN 0.070 nan 8.150 nan 0.000 0.413 332 M N 2.804 122.365 119.600 -0.064 0.000 2.213 332 M HA 0.587 5.067 4.480 0.000 0.000 0.243 332 M C -2.064 174.239 176.300 0.005 0.000 0.979 332 M CA -0.391 54.907 55.300 -0.003 0.000 1.037 332 M CB 0.806 33.419 32.600 0.020 0.000 2.200 332 M HN 0.860 nan 8.290 nan 0.000 0.465 333 I N 3.327 123.930 120.570 0.054 0.000 2.566 333 I HA 0.553 4.723 4.170 0.000 0.000 0.303 333 I C -1.253 174.983 176.117 0.197 0.000 0.983 333 I CA 0.138 61.497 61.300 0.097 0.000 1.235 333 I CB 1.378 39.416 38.000 0.062 0.000 1.386 333 I HN 0.759 nan 8.210 nan 0.000 0.494 334 H N 5.169 124.314 119.070 0.124 0.000 2.840 334 H HA 0.561 5.117 4.556 0.000 0.000 0.340 334 H C -1.452 174.013 175.328 0.229 0.000 1.004 334 H CA -0.641 55.509 56.048 0.170 0.000 1.288 334 H CB 1.035 30.907 29.762 0.183 0.000 1.607 334 H HN 0.508 nan 8.280 nan 0.000 0.522 335 K N 3.162 123.543 120.400 -0.031 0.000 2.259 335 K HA 0.552 4.872 4.320 0.000 0.000 0.252 335 K C -0.839 175.723 176.600 -0.063 0.000 0.936 335 K CA -0.850 55.436 56.287 -0.002 0.000 0.810 335 K CB 2.107 34.625 32.500 0.029 0.000 1.143 335 K HN 0.764 nan 8.250 nan 0.000 0.427 336 T N -1.399 113.224 114.554 0.114 0.000 2.864 336 T HA 0.525 4.875 4.350 0.000 0.000 0.299 336 T C -1.608 173.336 174.700 0.407 0.000 1.166 336 T CA -0.837 61.418 62.100 0.258 0.000 1.007 336 T CB 1.211 70.309 68.868 0.384 0.000 1.219 336 T HN 0.600 nan 8.240 nan 0.000 0.506 337 Y N 0.658 121.158 120.300 0.333 0.000 2.519 337 Y HA 0.763 5.313 4.550 -0.000 0.000 0.336 337 Y C -2.074 173.889 175.900 0.105 0.000 1.089 337 Y CA -1.375 56.838 58.100 0.189 0.000 1.025 337 Y CB 1.606 40.147 38.460 0.135 0.000 1.318 337 Y HN 1.076 nan 8.280 nan 0.000 0.452 338 I N 5.179 125.295 120.570 -0.757 0.000 2.775 338 I HA 0.380 4.550 4.170 0.000 0.000 0.295 338 I C -2.275 173.347 176.117 -0.826 0.000 1.287 338 I CA -0.415 60.456 61.300 -0.715 0.000 1.029 338 I CB 1.895 39.193 38.000 -1.170 0.000 1.282 338 I HN 0.796 nan 8.210 nan 0.000 0.426 339 D N 6.521 126.627 120.400 -0.490 0.000 2.788 339 D HA 0.473 5.113 4.640 0.000 0.000 0.247 339 D C -1.770 174.307 176.300 -0.371 0.000 1.236 339 D CA -0.186 53.582 54.000 -0.387 0.000 0.898 339 D CB 2.276 43.044 40.800 -0.054 0.000 1.401 339 D HN 0.183 nan 8.370 nan 0.000 0.549 340 V N 5.050 124.622 119.914 -0.570 0.000 2.378 340 V HA 0.543 4.663 4.120 0.000 0.000 0.288 340 V C -0.125 175.791 176.094 -0.296 0.000 1.016 340 V CA -0.659 61.376 62.300 -0.442 0.000 0.840 340 V CB 1.084 32.414 31.823 -0.821 0.000 0.994 340 V HN 0.732 nan 8.190 nan 0.000 0.431 341 N N 2.681 121.287 118.700 -0.156 0.000 3.102 341 N HA 0.415 5.155 4.740 0.000 0.000 0.299 341 N C 0.683 176.246 175.510 0.088 0.000 1.482 341 N CA -0.838 52.125 53.050 -0.145 0.000 0.785 341 N CB 0.715 39.021 38.487 -0.302 0.000 1.680 341 N HN 0.330 nan 8.380 nan 0.000 0.594 342 E N -0.765 119.469 120.200 0.056 0.000 2.338 342 E HA -0.164 4.186 4.350 0.000 0.000 0.197 342 E C 0.533 177.401 176.600 0.447 0.000 1.007 342 E CA 1.181 57.734 56.400 0.256 0.000 0.849 342 E CB -0.053 29.770 29.700 0.204 0.000 0.774 342 E HN 0.757 nan 8.360 nan 0.000 0.506 343 E N 0.235 120.598 120.200 0.270 0.000 2.127 343 E HA 0.043 4.393 4.350 0.000 0.000 0.191 343 E C 0.072 176.906 176.600 0.390 0.000 0.964 343 E CA 0.643 57.236 56.400 0.322 0.000 0.832 343 E CB 0.191 30.029 29.700 0.231 0.000 0.790 343 E HN 0.364 nan 8.360 nan 0.000 0.465 344 Y N -3.804 116.597 120.300 0.168 0.000 2.853 344 Y HA 0.698 5.248 4.550 0.000 0.000 0.326 344 Y C -0.902 174.879 175.900 -0.198 0.000 1.384 344 Y CA -1.324 56.690 58.100 -0.144 0.000 1.077 344 Y CB 0.834 39.233 38.460 -0.103 0.000 1.395 344 Y HN -0.326 nan 8.280 nan 0.000 0.451 345 T N 1.469 116.013 114.554 -0.017 0.000 2.841 345 T HA 0.449 4.800 4.350 0.000 0.000 0.283 345 T C -1.585 173.223 174.700 0.180 0.000 1.000 345 T CA -0.679 61.422 62.100 0.001 0.000 0.977 345 T CB 1.491 70.330 68.868 -0.048 0.000 0.979 345 T HN 0.671 nan 8.240 nan 0.000 0.446 346 E N 1.466 121.791 120.200 0.207 0.000 2.224 346 E HA 0.684 5.034 4.350 0.000 0.000 0.265 346 E C -1.478 175.246 176.600 0.207 0.000 0.878 346 E CA -0.759 55.746 56.400 0.175 0.000 0.759 346 E CB 1.278 31.162 29.700 0.307 0.000 1.164 346 E HN 0.759 nan 8.360 nan 0.000 0.414 347 A N 2.605 125.530 122.820 0.175 0.000 2.539 347 A HA 0.960 5.280 4.320 0.000 0.000 0.296 347 A C -1.492 176.238 177.584 0.244 0.000 1.073 347 A CA -0.093 52.123 52.037 0.298 0.000 0.700 347 A CB 1.913 21.128 19.000 0.358 0.000 1.296 347 A HN 0.703 nan 8.150 nan 0.000 0.405 348 A N -0.379 122.682 122.820 0.403 0.000 2.612 348 A HA 1.034 5.354 4.320 0.000 0.000 0.293 348 A C -0.620 177.148 177.584 0.306 0.000 1.075 348 A CA 0.031 52.264 52.037 0.326 0.000 0.680 348 A CB 1.122 20.315 19.000 0.321 0.000 1.279 348 A HN 2.716 nan 8.150 nan 0.000 0.411 349 A N -0.482 122.463 122.820 0.209 0.000 2.604 349 A HA 1.015 5.335 4.320 0.000 0.000 0.295 349 A C -0.674 176.957 177.584 0.078 0.000 1.067 349 A CA 0.077 52.153 52.037 0.066 0.000 0.683 349 A CB 1.048 20.029 19.000 -0.033 0.000 1.281 349 A HN 2.671 nan 8.150 nan 0.000 0.407 350 A N 0.427 123.246 122.820 -0.001 0.000 2.520 350 A HA 0.889 5.209 4.320 0.000 0.000 0.298 350 A C -0.570 177.080 177.584 0.109 0.000 1.051 350 A CA -0.343 51.742 52.037 0.079 0.000 0.690 350 A CB 1.532 20.582 19.000 0.083 0.000 1.281 350 A HN 1.183 nan 8.150 nan 0.000 0.402 351 T N 0.617 115.279 114.554 0.180 0.000 2.861 351 T HA 0.593 4.943 4.350 0.000 0.000 0.287 351 T C -1.110 173.676 174.700 0.143 0.000 1.003 351 T CA -0.391 61.849 62.100 0.233 0.000 0.977 351 T CB 1.255 70.287 68.868 0.273 0.000 0.996 351 T HN 1.242 nan 8.240 nan 0.000 0.448 352 C N 2.961 122.336 119.300 0.125 0.000 2.481 352 C HA 0.863 5.323 4.460 0.000 0.000 0.324 352 C C -0.615 174.425 174.990 0.084 0.000 1.170 352 C CA -0.326 58.749 59.018 0.095 0.000 1.361 352 C CB -0.584 27.200 27.740 0.073 0.000 1.977 352 C HN 1.100 nan 8.230 nan 0.000 0.459 353 A N 5.796 128.666 122.820 0.084 0.000 2.318 353 A HA 0.724 5.044 4.320 0.000 0.000 0.317 353 A C -1.055 176.554 177.584 0.041 0.000 1.159 353 A CA -0.469 51.618 52.037 0.084 0.000 0.799 353 A CB 0.929 19.992 19.000 0.106 0.000 1.194 353 A HN 1.233 nan 8.150 nan 0.000 0.479 354 L N 4.258 125.489 121.223 0.013 0.000 2.276 354 L HA 0.590 4.930 4.340 0.000 0.000 0.286 354 L C -1.157 175.676 176.870 -0.060 0.000 1.024 354 L CA -0.592 54.219 54.840 -0.048 0.000 0.826 354 L CB 1.130 43.141 42.059 -0.080 0.000 1.211 354 L HN 0.428 nan 8.230 nan 0.000 0.422 355 V N 5.708 125.571 119.914 -0.086 0.000 2.406 355 V HA 0.705 4.826 4.120 0.000 0.000 0.272 355 V C 0.605 176.643 176.094 -0.093 0.000 1.043 355 V CA 0.129 62.364 62.300 -0.108 0.000 0.915 355 V CB 0.552 32.290 31.823 -0.142 0.000 0.988 355 V HN 0.949 nan 8.190 nan 0.000 0.466 356 A N 3.611 126.388 122.820 -0.072 0.000 2.793 356 A HA 0.830 5.150 4.320 0.000 0.000 0.236 356 A C -0.107 177.458 177.584 -0.031 0.000 1.242 356 A CA -0.188 51.813 52.037 -0.060 0.000 0.885 356 A CB 0.634 19.597 19.000 -0.062 0.000 1.436 356 A HN 1.005 nan 8.150 nan 0.000 0.483 357 D N -2.881 117.505 120.400 -0.023 0.000 4.693 357 D HA -0.120 4.520 4.640 0.000 0.000 0.242 357 D C -0.106 176.186 176.300 -0.012 0.000 1.084 357 D CA 0.941 54.934 54.000 -0.011 0.000 1.227 357 D CB -1.392 39.409 40.800 0.002 0.000 0.779 357 D HN 0.729 nan 8.370 nan 0.000 0.380 358 C N 2.029 121.320 119.300 -0.016 0.000 4.635 358 C HA 0.756 5.217 4.460 0.000 0.000 0.400 358 C C 0.580 175.557 174.990 -0.022 0.000 1.766 358 C CA 0.667 59.672 59.018 -0.022 0.000 1.939 358 C CB -0.423 27.300 27.740 -0.028 0.000 3.009 358 C HN 1.015 nan 8.230 nan 0.000 0.621 359 A N 0.000 122.810 122.820 -0.017 0.000 2.254 359 A HA 0.000 4.320 4.320 0.000 0.000 0.244 359 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 359 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 359 A HN 0.000 nan 8.150 nan 0.000 0.486