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 3k8h_1_B DATA FIRST_RESID 31 DATA SEQUENCE KASVDPLGVV GSGADVYLYF PVAGNENLIS RIIENHESKA DIKKIVDRTT DATA SEQUENCE AVYGAFFARS KEFRLFGSGS YPYAFTNLIF SRSDGWASXX TEHGITYYES DATA SEQUENCE EHTDVSIPAP HFSCVIFGSS KRERMSKMLS RLVNPDRPQL PPRFEKECTS DATA SEQUENCE EGTSQTVALY IKNGGHFITK LLNFPQLNLP LGAMELYLTA RRNEYLYTLS DATA SEQUENCE LQLGNAKINF PIQFLISRVL NAHIHVEGDR LIIEDGTISA ERLASVISSL DATA SEQUENCE YS 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.763 176.600 0.271 0.000 0.988 31 K CA 0.000 56.410 56.287 0.204 0.000 0.838 31 K CB 0.000 32.576 32.500 0.126 0.000 1.064 32 A N 0.909 123.843 122.820 0.191 0.000 1.973 32 A HA 0.144 4.457 4.320 -0.012 0.000 0.210 32 A C 0.579 178.265 177.584 0.169 0.000 1.200 32 A CA 1.038 53.195 52.037 0.199 0.000 0.707 32 A CB -0.059 19.020 19.000 0.131 0.000 0.862 32 A HN 0.345 nan 8.150 nan 0.000 0.461 33 S N 0.719 116.481 115.700 0.104 0.000 2.955 33 S HA 0.541 5.004 4.470 -0.012 0.000 0.294 33 S C -0.626 173.980 174.600 0.009 0.000 1.198 33 S CA -0.521 57.709 58.200 0.050 0.000 1.008 33 S CB 0.130 63.346 63.200 0.027 0.000 1.279 33 S HN 0.115 nan 8.310 nan 0.000 0.508 34 V N 3.395 123.294 119.914 -0.025 0.000 2.448 34 V HA 0.384 4.497 4.120 -0.012 0.000 0.295 34 V C -0.255 175.681 176.094 -0.263 0.000 1.025 34 V CA -0.775 61.417 62.300 -0.179 0.000 0.859 34 V CB 1.691 33.297 31.823 -0.362 0.000 0.988 34 V HN 0.840 nan 8.190 nan 0.000 0.431 35 D N 6.818 127.047 120.400 -0.285 0.000 2.396 35 D HA 0.286 4.919 4.640 -0.012 0.000 0.225 35 D C -1.812 174.164 176.300 -0.540 0.000 1.121 35 D CA -1.748 52.053 54.000 -0.331 0.000 0.853 35 D CB 2.423 43.098 40.800 -0.207 0.000 1.043 35 D HN 0.195 nan 8.370 nan 0.000 0.500 36 P HA -0.109 nan 4.420 nan 0.000 0.216 36 P C 1.592 178.510 177.300 -0.638 0.000 1.150 36 P CA 0.854 63.204 63.100 -1.250 0.000 0.843 36 P CB 0.322 30.988 31.700 -1.724 0.000 0.787 37 L N -1.658 119.348 121.223 -0.362 0.000 2.217 37 L HA -0.007 4.326 4.340 -0.012 0.000 0.211 37 L C 2.550 179.377 176.870 -0.072 0.000 1.107 37 L CA 1.396 56.182 54.840 -0.090 0.000 0.783 37 L CB -1.312 40.725 42.059 -0.036 0.000 0.919 37 L HN 0.054 nan 8.230 nan 0.000 0.442 38 G N -0.634 108.077 108.800 -0.149 0.000 2.443 38 G HA2 -0.125 3.828 3.960 -0.012 0.000 0.219 38 G HA3 -0.125 3.828 3.960 -0.012 0.000 0.219 38 G C 1.488 176.351 174.900 -0.063 0.000 1.131 38 G CA 0.791 45.835 45.100 -0.093 0.000 0.775 38 G HN 0.220 nan 8.290 nan 0.000 0.547 39 V N 0.980 120.813 119.914 -0.135 0.000 2.500 39 V HA -0.099 4.014 4.120 -0.012 0.000 0.243 39 V C 3.060 179.209 176.094 0.090 0.000 1.039 39 V CA 1.373 63.636 62.300 -0.062 0.000 1.053 39 V CB 0.086 31.795 31.823 -0.189 0.000 0.695 39 V HN 0.352 nan 8.190 nan 0.000 0.463 40 V N -0.625 119.378 119.914 0.147 0.000 2.515 40 V HA 0.389 4.502 4.120 -0.012 0.000 0.250 40 V C 1.070 177.377 176.094 0.356 0.000 1.058 40 V CA 1.061 63.542 62.300 0.302 0.000 1.064 40 V CB -1.305 30.760 31.823 0.403 0.000 0.675 40 V HN 0.963 nan 8.190 nan 0.000 0.461 41 G N 0.149 109.136 108.800 0.311 0.000 2.570 41 G HA2 0.137 4.090 3.960 -0.012 0.000 0.686 41 G HA3 0.137 4.090 3.960 -0.012 0.000 0.686 41 G C -0.376 174.774 174.900 0.417 0.000 1.257 41 G CA -0.260 45.028 45.100 0.314 0.000 0.846 41 G HN 1.453 nan 8.290 nan 0.000 0.627 42 S N -0.479 115.405 115.700 0.306 0.000 2.681 42 S HA 0.789 5.252 4.470 -0.012 0.000 0.270 42 S C 1.549 176.361 174.600 0.354 0.000 1.209 42 S CA 0.728 59.110 58.200 0.302 0.000 0.988 42 S CB 1.619 64.913 63.200 0.156 0.000 1.006 42 S HN 2.893 nan 8.310 nan 0.000 0.558 43 G N -0.856 108.096 108.800 0.253 0.000 2.157 43 G HA2 0.013 3.966 3.960 -0.012 0.000 0.248 43 G HA3 0.013 3.966 3.960 -0.012 0.000 0.248 43 G C 0.296 175.168 174.900 -0.048 0.000 0.979 43 G CA 0.027 45.227 45.100 0.167 0.000 0.650 43 G HN 1.451 nan 8.290 nan 0.000 0.529 44 A N -0.140 122.435 122.820 -0.408 0.000 2.366 44 A HA 0.585 4.898 4.320 -0.012 0.000 0.249 44 A C 1.166 178.348 177.584 -0.670 0.000 1.084 44 A CA 0.679 51.986 52.037 -1.216 0.000 0.794 44 A CB 0.376 18.249 19.000 -1.879 0.000 1.034 44 A HN 0.196 nan 8.150 nan 0.000 0.491 45 D N -0.632 119.388 120.400 -0.634 0.000 2.271 45 D HA 0.115 4.748 4.640 -0.012 0.000 0.206 45 D C -0.215 175.903 176.300 -0.303 0.000 0.967 45 D CA 1.221 55.022 54.000 -0.331 0.000 0.867 45 D CB 0.393 41.080 40.800 -0.189 0.000 0.960 45 D HN 0.188 nan 8.370 nan 0.000 0.509 46 V N 1.067 120.752 119.914 -0.382 0.000 2.733 46 V HA 0.244 4.357 4.120 -0.012 0.000 0.306 46 V C -1.281 174.589 176.094 -0.373 0.000 1.084 46 V CA -0.870 61.276 62.300 -0.258 0.000 0.905 46 V CB 1.936 33.720 31.823 -0.064 0.000 1.010 46 V HN -0.067 nan 8.190 nan 0.000 0.424 47 Y N 4.429 124.723 120.300 -0.009 0.000 2.387 47 Y HA 0.800 5.343 4.550 -0.012 0.000 0.336 47 Y C -0.230 175.880 175.900 0.350 0.000 1.067 47 Y CA -0.835 57.338 58.100 0.121 0.000 1.114 47 Y CB 1.986 40.397 38.460 -0.083 0.000 1.208 47 Y HN 0.545 nan 8.280 nan 0.000 0.458 48 L N 4.160 125.785 121.223 0.669 0.000 2.410 48 L HA 0.547 4.880 4.340 -0.012 0.000 0.270 48 L C -2.182 175.040 176.870 0.587 0.000 0.983 48 L CA -1.099 54.088 54.840 0.578 0.000 0.822 48 L CB 1.470 43.777 42.059 0.414 0.000 1.285 48 L HN 0.552 nan 8.230 nan 0.000 0.409 49 Y N 5.353 125.764 120.300 0.185 0.000 2.391 49 Y HA 0.645 5.188 4.550 -0.012 0.000 0.341 49 Y C -2.023 173.858 175.900 -0.032 0.000 0.965 49 Y CA -1.388 56.664 58.100 -0.080 0.000 1.067 49 Y CB 1.751 39.945 38.460 -0.443 0.000 1.199 49 Y HN 0.590 nan 8.280 nan 0.000 0.450 50 F N 9.480 128.864 119.950 -0.943 0.000 2.902 50 F HA 0.494 5.016 4.527 -0.009 0.000 0.368 50 F C -2.723 172.630 175.800 -0.744 0.000 1.202 50 F CA -2.248 55.369 58.000 -0.638 0.000 1.109 50 F CB 1.485 40.311 39.000 -0.290 0.000 1.418 50 F HN 0.341 nan 8.300 nan 0.000 0.527 51 P HA 0.105 nan 4.420 nan 0.000 0.280 51 P C 0.541 177.825 177.300 -0.025 0.000 1.244 51 P CA -0.019 62.895 63.100 -0.310 0.000 0.784 51 P CB 2.195 33.748 31.700 -0.245 0.000 0.913 52 V N 2.863 122.811 119.914 0.056 0.000 2.283 52 V HA -0.127 3.986 4.120 -0.012 0.000 0.243 52 V C 1.474 177.604 176.094 0.061 0.000 1.039 52 V CA 1.818 64.183 62.300 0.110 0.000 1.016 52 V CB -1.376 30.486 31.823 0.065 0.000 0.650 52 V HN 0.672 nan 8.190 nan 0.000 0.449 53 A N 0.371 123.205 122.820 0.023 0.000 2.566 53 A HA 0.376 4.689 4.320 -0.012 0.000 0.245 53 A C 1.609 179.194 177.584 0.001 0.000 1.056 53 A CA 0.887 52.929 52.037 0.009 0.000 0.757 53 A CB -0.880 18.121 19.000 0.002 0.000 0.979 53 A HN 1.523 nan 8.150 nan 0.000 0.508 54 G N 2.137 110.939 108.800 0.003 0.000 2.225 54 G HA2 -0.245 3.708 3.960 -0.012 0.000 0.254 54 G HA3 -0.245 3.708 3.960 -0.012 0.000 0.254 54 G C 0.417 175.323 174.900 0.011 0.000 0.988 54 G CA 0.469 45.562 45.100 -0.012 0.000 0.625 54 G HN 0.822 nan 8.290 nan 0.000 0.527 55 N N 0.309 119.046 118.700 0.061 0.000 2.238 55 N HA 0.233 4.966 4.740 -0.012 0.000 0.235 55 N C 1.261 176.888 175.510 0.195 0.000 1.209 55 N CA 0.545 53.687 53.050 0.154 0.000 0.879 55 N CB 0.548 39.087 38.487 0.088 0.000 1.136 55 N HN 0.433 nan 8.380 nan 0.000 0.517 56 E N 1.159 121.428 120.200 0.115 0.000 2.097 56 E HA -0.191 4.152 4.350 -0.012 0.000 0.196 56 E C 1.627 178.277 176.600 0.082 0.000 1.000 56 E CA 1.218 57.669 56.400 0.084 0.000 0.804 56 E CB -0.191 29.534 29.700 0.043 0.000 0.740 56 E HN 0.319 nan 8.360 nan 0.000 0.454 57 N N -0.106 118.646 118.700 0.087 0.000 2.084 57 N HA -0.152 4.581 4.740 -0.012 0.000 0.190 57 N C 1.613 177.187 175.510 0.107 0.000 1.030 57 N CA 0.771 53.870 53.050 0.082 0.000 0.849 57 N CB -0.166 38.366 38.487 0.076 0.000 1.012 57 N HN 0.138 nan 8.380 nan 0.000 0.423 58 L N 0.578 121.908 121.223 0.178 0.000 2.042 58 L HA -0.028 4.305 4.340 -0.012 0.000 0.210 58 L C 1.888 178.826 176.870 0.114 0.000 1.076 58 L CA 1.477 56.420 54.840 0.171 0.000 0.749 58 L CB -0.631 41.557 42.059 0.216 0.000 0.893 58 L HN 0.319 nan 8.230 nan 0.000 0.432 59 I N -1.075 119.571 120.570 0.126 0.000 2.099 59 I HA -0.348 3.816 4.170 -0.012 0.000 0.239 59 I C 2.430 178.518 176.117 -0.048 0.000 1.066 59 I CA 1.662 62.951 61.300 -0.020 0.000 1.324 59 I CB -0.502 37.477 38.000 -0.036 0.000 1.037 59 I HN 0.214 nan 8.210 nan 0.000 0.401 60 S N 0.155 115.849 115.700 -0.010 0.000 2.400 60 S HA -0.193 4.270 4.470 -0.012 0.000 0.232 60 S C 2.024 176.613 174.600 -0.018 0.000 1.025 60 S CA 1.249 59.439 58.200 -0.017 0.000 0.993 60 S CB -0.326 62.875 63.200 0.002 0.000 0.808 60 S HN 0.344 nan 8.310 nan 0.000 0.478 61 R N 0.261 120.759 120.500 -0.004 0.000 2.115 61 R HA 0.059 4.392 4.340 -0.012 0.000 0.230 61 R C 2.090 178.370 176.300 -0.032 0.000 1.111 61 R CA 1.118 57.214 56.100 -0.006 0.000 0.976 61 R CB -0.357 29.951 30.300 0.013 0.000 0.870 61 R HN 0.422 nan 8.270 nan 0.000 0.445 62 I N 0.401 120.935 120.570 -0.060 0.000 2.286 62 I HA -0.205 3.958 4.170 -0.012 0.000 0.245 62 I C 1.892 177.932 176.117 -0.127 0.000 1.104 62 I CA 1.167 62.404 61.300 -0.105 0.000 1.397 62 I CB -0.054 37.852 38.000 -0.157 0.000 1.072 62 I HN 0.074 nan 8.210 nan 0.000 0.417 63 I N 0.146 120.640 120.570 -0.126 0.000 3.111 63 I HA -0.155 4.008 4.170 -0.012 0.000 0.272 63 I C 2.247 178.335 176.117 -0.047 0.000 1.268 63 I CA 0.727 61.952 61.300 -0.126 0.000 1.467 63 I CB -0.471 37.458 38.000 -0.118 0.000 1.087 63 I HN 0.241 nan 8.210 nan 0.000 0.467 64 E N 2.003 122.184 120.200 -0.032 0.000 2.333 64 E HA -0.237 4.106 4.350 -0.012 0.000 0.198 64 E C 1.666 178.274 176.600 0.013 0.000 1.007 64 E CA 1.430 57.826 56.400 -0.006 0.000 0.845 64 E CB 0.005 29.701 29.700 -0.007 0.000 0.766 64 E HN 0.720 nan 8.360 nan 0.000 0.507 65 N N -0.978 117.737 118.700 0.026 0.000 2.207 65 N HA -0.109 4.625 4.740 -0.012 0.000 0.182 65 N C 0.626 176.195 175.510 0.099 0.000 1.020 65 N CA 0.802 53.888 53.050 0.059 0.000 0.858 65 N CB -0.445 38.086 38.487 0.073 0.000 0.991 65 N HN 0.040 nan 8.380 nan 0.000 0.427 66 H N -0.435 118.602 119.070 -0.056 0.000 2.679 66 H HA 0.114 4.663 4.556 -0.011 0.000 0.369 66 H C 1.058 176.370 175.328 -0.027 0.000 1.178 66 H CA -0.024 55.993 56.048 -0.051 0.000 1.419 66 H CB 1.157 30.868 29.762 -0.084 0.000 1.458 66 H HN 0.281 nan 8.280 nan 0.000 0.605 67 E N 0.361 120.554 120.200 -0.012 0.000 2.047 67 E HA -0.096 4.247 4.350 -0.012 0.000 0.191 67 E C 1.123 177.752 176.600 0.048 0.000 0.987 67 E CA 1.504 57.904 56.400 0.001 0.000 0.799 67 E CB -0.083 29.598 29.700 -0.033 0.000 0.752 67 E HN 0.455 nan 8.360 nan 0.000 0.449 68 S N 0.964 116.720 115.700 0.094 0.000 2.881 68 S HA -0.048 4.415 4.470 -0.012 0.000 0.228 68 S C 1.163 175.800 174.600 0.062 0.000 0.965 68 S CA 0.622 58.885 58.200 0.105 0.000 0.998 68 S CB -0.441 62.867 63.200 0.180 0.000 0.795 68 S HN 0.428 nan 8.310 nan 0.000 0.518 69 K N 1.171 121.600 120.400 0.049 0.000 2.211 69 K HA 0.030 4.343 4.320 -0.012 0.000 0.203 69 K C 1.966 178.563 176.600 -0.005 0.000 1.050 69 K CA 1.218 57.514 56.287 0.016 0.000 0.945 69 K CB -0.291 32.219 32.500 0.017 0.000 0.732 69 K HN 0.268 nan 8.250 nan 0.000 0.451 70 A N 1.922 124.738 122.820 -0.006 0.000 1.872 70 A HA -0.130 4.183 4.320 -0.012 0.000 0.214 70 A C 1.510 179.069 177.584 -0.042 0.000 1.187 70 A CA 1.688 53.712 52.037 -0.021 0.000 0.614 70 A CB -0.453 18.533 19.000 -0.023 0.000 0.826 70 A HN 0.342 nan 8.150 nan 0.000 0.442 71 D N -0.076 120.293 120.400 -0.051 0.000 2.144 71 D HA -0.055 4.578 4.640 -0.012 0.000 0.200 71 D C 1.802 178.045 176.300 -0.094 0.000 0.978 71 D CA 0.888 54.823 54.000 -0.109 0.000 0.833 71 D CB -0.235 40.500 40.800 -0.109 0.000 0.961 71 D HN 0.498 nan 8.370 nan 0.000 0.470 72 I N 0.401 120.944 120.570 -0.045 0.000 2.202 72 I HA -0.178 3.985 4.170 -0.012 0.000 0.242 72 I C 2.254 178.354 176.117 -0.029 0.000 1.091 72 I CA 0.733 62.007 61.300 -0.043 0.000 1.368 72 I CB -0.065 37.901 38.000 -0.056 0.000 1.058 72 I HN -0.133 nan 8.210 nan 0.000 0.410 73 K N 1.151 121.536 120.400 -0.025 0.000 2.360 73 K HA -0.180 4.133 4.320 -0.012 0.000 0.201 73 K C 1.874 178.492 176.600 0.028 0.000 1.046 73 K CA 1.304 57.586 56.287 -0.009 0.000 0.945 73 K CB 0.001 32.494 32.500 -0.012 0.000 0.750 73 K HN 0.138 nan 8.250 nan 0.000 0.464 74 K N 0.482 120.910 120.400 0.048 0.000 2.021 74 K HA 0.107 4.420 4.320 -0.012 0.000 0.205 74 K C 2.037 178.829 176.600 0.320 0.000 1.047 74 K CA 0.714 57.107 56.287 0.177 0.000 0.943 74 K CB -0.217 32.332 32.500 0.081 0.000 0.725 74 K HN 0.032 nan 8.250 nan 0.000 0.439 75 I N 0.421 121.129 120.570 0.229 0.000 2.264 75 I HA -0.279 3.884 4.170 -0.012 0.000 0.248 75 I C 1.838 178.063 176.117 0.181 0.000 1.111 75 I CA 1.084 62.551 61.300 0.277 0.000 1.382 75 I CB -0.096 37.969 38.000 0.110 0.000 1.060 75 I HN -0.049 nan 8.210 nan 0.000 0.418 76 V N 0.495 120.457 119.914 0.081 0.000 2.427 76 V HA -0.262 3.851 4.120 -0.012 0.000 0.248 76 V C 1.866 177.967 176.094 0.012 0.000 1.051 76 V CA 1.779 64.097 62.300 0.030 0.000 1.048 76 V CB -0.566 31.244 31.823 -0.022 0.000 0.666 76 V HN 0.364 nan 8.190 nan 0.000 0.456 77 D N -0.042 120.362 120.400 0.007 0.000 2.309 77 D HA -0.089 4.544 4.640 -0.012 0.000 0.212 77 D C 2.106 178.335 176.300 -0.117 0.000 0.968 77 D CA 0.887 54.865 54.000 -0.037 0.000 0.882 77 D CB -0.105 40.684 40.800 -0.018 0.000 0.918 77 D HN 0.384 nan 8.370 nan 0.000 0.503 78 R N -0.461 119.946 120.500 -0.156 0.000 2.393 78 R HA 0.152 4.485 4.340 -0.012 0.000 0.244 78 R C 0.037 176.168 176.300 -0.281 0.000 0.920 78 R CA 0.089 55.993 56.100 -0.326 0.000 1.076 78 R CB 0.774 30.703 30.300 -0.617 0.000 1.119 78 R HN -0.037 nan 8.270 nan 0.000 0.524 79 T N -0.035 114.478 114.554 -0.069 0.000 2.794 79 T HA 0.191 4.534 4.350 -0.012 0.000 0.280 79 T C 0.874 175.585 174.700 0.018 0.000 0.987 79 T CA -0.222 61.899 62.100 0.034 0.000 0.993 79 T CB 2.431 71.394 68.868 0.158 0.000 0.939 79 T HN -0.119 nan 8.240 nan 0.000 0.449 80 T N 1.886 116.468 114.554 0.047 0.000 2.983 80 T HA 0.458 4.801 4.350 -0.012 0.000 0.250 80 T C 0.580 175.331 174.700 0.084 0.000 1.037 80 T CA 0.306 62.438 62.100 0.053 0.000 1.142 80 T CB 0.202 69.104 68.868 0.056 0.000 0.876 80 T HN 0.768 nan 8.240 nan 0.000 0.455 81 A N 0.465 123.370 122.820 0.140 0.000 2.520 81 A HA 0.693 5.006 4.320 -0.012 0.000 0.298 81 A C -1.539 176.113 177.584 0.114 0.000 1.051 81 A CA -0.531 51.550 52.037 0.072 0.000 0.690 81 A CB 1.619 20.707 19.000 0.148 0.000 1.281 81 A HN 0.078 nan 8.150 nan 0.000 0.402 82 V N 2.146 122.038 119.914 -0.036 0.000 2.448 82 V HA 0.462 4.575 4.120 -0.012 0.000 0.295 82 V C -1.367 174.741 176.094 0.024 0.000 1.025 82 V CA -0.346 62.005 62.300 0.084 0.000 0.859 82 V CB 1.120 32.945 31.823 0.003 0.000 0.988 82 V HN 0.763 nan 8.190 nan 0.000 0.431 83 Y N 2.384 122.925 120.300 0.402 0.000 2.341 83 Y HA 0.780 5.324 4.550 -0.010 0.000 0.337 83 Y C 0.727 176.878 175.900 0.419 0.000 1.014 83 Y CA -0.503 57.870 58.100 0.456 0.000 1.111 83 Y CB 2.255 40.978 38.460 0.439 0.000 1.194 83 Y HN 0.727 nan 8.280 nan 0.000 0.462 84 G N 0.761 109.899 108.800 0.564 0.000 2.667 84 G HA2 0.746 4.699 3.960 -0.012 0.000 0.298 84 G HA3 0.746 4.699 3.960 -0.012 0.000 0.298 84 G C -1.862 173.319 174.900 0.468 0.000 1.377 84 G CA -0.978 44.424 45.100 0.504 0.000 0.964 84 G HN 0.781 nan 8.290 nan 0.000 0.493 85 A N 0.732 123.778 122.820 0.376 0.000 2.374 85 A HA 0.764 5.077 4.320 -0.012 0.000 0.305 85 A C -1.741 175.805 177.584 -0.062 0.000 1.053 85 A CA -0.633 51.390 52.037 -0.023 0.000 0.726 85 A CB 1.579 20.520 19.000 -0.097 0.000 1.229 85 A HN 1.271 nan 8.150 nan 0.000 0.431 86 F N 2.262 121.858 119.950 -0.590 0.000 2.458 86 F HA 0.786 5.307 4.527 -0.011 0.000 0.336 86 F C -1.595 173.820 175.800 -0.642 0.000 1.114 86 F CA -1.431 56.140 58.000 -0.714 0.000 0.987 86 F CB 1.079 39.456 39.000 -1.038 0.000 1.130 86 F HN 0.417 nan 8.300 nan 0.000 0.458 87 F N 5.710 124.984 119.950 -1.127 0.000 2.403 87 F HA 0.505 5.025 4.527 -0.011 0.000 0.355 87 F C 0.911 176.050 175.800 -1.101 0.000 1.119 87 F CA -0.578 56.911 58.000 -0.851 0.000 1.007 87 F CB 1.597 40.343 39.000 -0.424 0.000 1.194 87 F HN 0.707 nan 8.300 nan 0.000 0.443 88 A N 2.810 125.170 122.820 -0.767 0.000 1.930 88 A HA -0.122 4.191 4.320 -0.012 0.000 0.217 88 A C 2.278 179.741 177.584 -0.203 0.000 1.175 88 A CA 1.373 53.136 52.037 -0.457 0.000 0.627 88 A CB -0.207 18.715 19.000 -0.131 0.000 0.815 88 A HN 0.660 nan 8.150 nan 0.000 0.443 89 R N 0.750 121.167 120.500 -0.138 0.000 2.096 89 R HA -0.061 4.272 4.340 -0.012 0.000 0.235 89 R C 2.117 178.375 176.300 -0.071 0.000 1.127 89 R CA 1.741 57.795 56.100 -0.077 0.000 0.968 89 R CB -0.530 29.741 30.300 -0.048 0.000 0.861 89 R HN 0.645 nan 8.270 nan 0.000 0.440 90 S N 0.038 115.687 115.700 -0.086 0.000 2.557 90 S HA 0.176 4.639 4.470 -0.012 0.000 0.223 90 S C -0.260 174.313 174.600 -0.046 0.000 0.969 90 S CA -0.514 57.642 58.200 -0.074 0.000 0.927 90 S CB -0.042 63.093 63.200 -0.109 0.000 0.806 90 S HN 0.175 nan 8.310 nan 0.000 0.489 91 K N 2.024 122.385 120.400 -0.065 0.000 4.040 91 K HA -0.218 4.095 4.320 -0.012 0.000 0.279 91 K C -0.403 176.340 176.600 0.239 0.000 0.890 91 K CA 1.139 57.452 56.287 0.044 0.000 0.782 91 K CB -1.793 30.722 32.500 0.024 0.000 1.613 91 K HN 0.928 nan 8.250 nan 0.000 0.440 92 E N 0.148 120.453 120.200 0.175 0.000 2.413 92 E HA 0.630 4.973 4.350 -0.012 0.000 0.277 92 E C -1.183 175.646 176.600 0.383 0.000 0.958 92 E CA -1.104 55.469 56.400 0.287 0.000 0.779 92 E CB 1.271 31.033 29.700 0.103 0.000 1.278 92 E HN 0.020 nan 8.360 nan 0.000 0.456 93 F N 0.541 120.774 119.950 0.471 0.000 2.520 93 F HA 0.516 5.036 4.527 -0.012 0.000 0.322 93 F C -0.151 175.858 175.800 0.349 0.000 1.103 93 F CA -0.646 57.637 58.000 0.471 0.000 0.926 93 F CB 2.267 41.509 39.000 0.404 0.000 1.154 93 F HN 0.298 nan 8.300 nan 0.000 0.453 94 R N 3.982 124.820 120.500 0.563 0.000 2.480 94 R HA 0.667 5.000 4.340 -0.012 0.000 0.306 94 R C -1.776 174.784 176.300 0.434 0.000 0.958 94 R CA -0.993 55.362 56.100 0.426 0.000 0.861 94 R CB 1.741 32.262 30.300 0.369 0.000 1.171 94 R HN 0.314 nan 8.270 nan 0.000 0.445 95 L N 3.410 124.845 121.223 0.352 0.000 2.346 95 L HA 0.519 4.852 4.340 -0.012 0.000 0.274 95 L C -0.842 176.244 176.870 0.361 0.000 1.007 95 L CA -0.708 54.334 54.840 0.337 0.000 0.818 95 L CB 1.286 43.469 42.059 0.206 0.000 1.284 95 L HN 0.517 nan 8.230 nan 0.000 0.424 96 F N 1.172 121.288 119.950 0.277 0.000 2.493 96 F HA 0.776 5.295 4.527 -0.012 0.000 0.329 96 F C 0.279 176.296 175.800 0.362 0.000 1.126 96 F CA -0.442 57.715 58.000 0.261 0.000 0.937 96 F CB 1.806 40.930 39.000 0.205 0.000 1.146 96 F HN 0.467 nan 8.300 nan 0.000 0.442 97 G N 3.208 111.980 108.800 -0.047 0.000 2.416 97 G HA2 0.489 4.442 3.960 -0.012 0.000 0.324 97 G HA3 0.489 4.442 3.960 -0.012 0.000 0.324 97 G C -1.447 173.598 174.900 0.242 0.000 1.194 97 G CA -0.731 44.491 45.100 0.203 0.000 0.922 97 G HN 0.643 nan 8.290 nan 0.000 0.467 98 S N 0.200 116.197 115.700 0.496 0.000 2.499 98 S HA 0.838 5.301 4.470 -0.012 0.000 0.279 98 S C 0.614 175.391 174.600 0.294 0.000 1.219 98 S CA 0.165 58.664 58.200 0.497 0.000 1.062 98 S CB 1.541 65.062 63.200 0.535 0.000 0.978 98 S HN 1.251 nan 8.310 nan 0.000 0.489 99 G N 1.355 110.231 108.800 0.127 0.000 2.529 99 G HA2 0.517 4.470 3.960 -0.012 0.000 0.238 99 G HA3 0.517 4.470 3.960 -0.012 0.000 0.238 99 G C -1.539 173.063 174.900 -0.496 0.000 1.207 99 G CA -0.561 44.355 45.100 -0.306 0.000 0.928 99 G HN 0.551 nan 8.290 nan 0.000 0.495 100 S N -0.001 115.183 115.700 -0.859 0.000 2.756 100 S HA 0.581 5.044 4.470 -0.012 0.000 0.303 100 S C -1.810 172.362 174.600 -0.714 0.000 1.135 100 S CA -0.288 57.587 58.200 -0.542 0.000 1.066 100 S CB 0.743 63.775 63.200 -0.280 0.000 1.008 100 S HN 0.447 nan 8.310 nan 0.000 0.482 101 Y N 2.834 123.122 120.300 -0.020 0.000 2.584 101 Y HA 0.329 4.872 4.550 -0.012 0.000 0.358 101 Y C -2.355 173.589 175.900 0.073 0.000 1.028 101 Y CA -2.344 55.770 58.100 0.024 0.000 1.148 101 Y CB 0.174 38.678 38.460 0.074 0.000 1.126 101 Y HN 0.390 nan 8.280 nan 0.000 0.658 102 P HA -0.059 nan 4.420 nan 0.000 0.272 102 P C 0.749 178.189 177.300 0.234 0.000 1.230 102 P CA -0.131 63.069 63.100 0.168 0.000 0.788 102 P CB 1.345 33.114 31.700 0.114 0.000 0.949 103 Y N 2.310 122.682 120.300 0.121 0.000 2.165 103 Y HA -0.237 4.306 4.550 -0.011 0.000 0.286 103 Y C 2.450 178.416 175.900 0.110 0.000 1.155 103 Y CA 2.499 60.672 58.100 0.121 0.000 1.164 103 Y CB -0.858 37.654 38.460 0.087 0.000 0.978 103 Y HN 0.441 nan 8.280 nan 0.000 0.513 104 A N -0.089 122.751 122.820 0.034 0.000 1.940 104 A HA -0.242 4.071 4.320 -0.012 0.000 0.219 104 A C 2.138 179.673 177.584 -0.081 0.000 1.176 104 A CA 1.783 53.786 52.037 -0.055 0.000 0.631 104 A CB -1.444 17.600 19.000 0.072 0.000 0.814 104 A HN 0.685 nan 8.150 nan 0.000 0.446 105 F N 1.536 121.413 119.950 -0.122 0.000 2.149 105 F HA -0.110 4.410 4.527 -0.012 0.000 0.294 105 F C 2.750 178.427 175.800 -0.206 0.000 1.095 105 F CA 2.252 60.175 58.000 -0.128 0.000 1.276 105 F CB -0.559 38.403 39.000 -0.063 0.000 1.023 105 F HN 0.324 nan 8.300 nan 0.000 0.480 106 T N -1.761 112.713 114.554 -0.134 0.000 2.821 106 T HA -0.193 4.150 4.350 -0.012 0.000 0.267 106 T C 1.877 176.344 174.700 -0.389 0.000 1.046 106 T CA 1.453 63.392 62.100 -0.268 0.000 1.139 106 T CB -0.881 68.082 68.868 0.158 0.000 0.871 106 T HN 0.254 nan 8.240 nan 0.000 0.454 107 N N 1.544 119.981 118.700 -0.438 0.000 2.137 107 N HA -0.046 4.687 4.740 -0.012 0.000 0.190 107 N C 1.697 177.006 175.510 -0.334 0.000 1.017 107 N CA 1.297 54.087 53.050 -0.434 0.000 0.859 107 N CB -0.623 37.439 38.487 -0.708 0.000 1.002 107 N HN 0.508 nan 8.380 nan 0.000 0.428 108 L N -0.134 120.843 121.223 -0.409 0.000 2.005 108 L HA -0.069 4.264 4.340 -0.012 0.000 0.207 108 L C 2.215 178.823 176.870 -0.438 0.000 1.072 108 L CA 0.956 55.573 54.840 -0.371 0.000 0.744 108 L CB -0.413 41.416 42.059 -0.384 0.000 0.895 108 L HN 0.150 nan 8.230 nan 0.000 0.433 109 I N -1.308 118.852 120.570 -0.683 0.000 2.361 109 I HA -0.197 3.966 4.170 -0.012 0.000 0.251 109 I C 0.330 175.999 176.117 -0.747 0.000 1.133 109 I CA 0.570 61.409 61.300 -0.769 0.000 1.413 109 I CB -0.081 37.286 38.000 -1.054 0.000 1.073 109 I HN -0.030 nan 8.210 nan 0.000 0.424 110 F N 1.079 120.668 119.950 -0.600 0.000 2.410 110 F HA 0.363 4.883 4.527 -0.011 0.000 0.348 110 F C 0.463 176.030 175.800 -0.388 0.000 1.106 110 F CA -0.211 57.300 58.000 -0.815 0.000 1.163 110 F CB 0.839 38.931 39.000 -1.514 0.000 1.129 110 F HN -0.196 nan 8.300 nan 0.000 0.516 111 S N 1.902 117.609 115.700 0.012 0.000 2.552 111 S HA 0.342 4.805 4.470 -0.012 0.000 0.272 111 S C 0.545 175.324 174.600 0.299 0.000 1.150 111 S CA -1.085 57.205 58.200 0.150 0.000 0.849 111 S CB 2.239 65.485 63.200 0.077 0.000 1.113 111 S HN 0.690 nan 8.310 nan 0.000 0.458 112 R N 0.832 121.476 120.500 0.241 0.000 2.193 112 R HA 0.045 4.378 4.340 -0.012 0.000 0.213 112 R C 1.508 177.909 176.300 0.169 0.000 1.055 112 R CA 1.139 57.373 56.100 0.224 0.000 0.995 112 R CB -0.242 30.151 30.300 0.155 0.000 0.893 112 R HN 0.605 nan 8.270 nan 0.000 0.459 113 S N 0.898 116.682 115.700 0.140 0.000 2.419 113 S HA -0.093 4.370 4.470 -0.012 0.000 0.233 113 S C 0.546 175.214 174.600 0.114 0.000 1.016 113 S CA 1.187 59.447 58.200 0.100 0.000 0.974 113 S CB 0.009 63.252 63.200 0.073 0.000 0.786 113 S HN 0.400 nan 8.310 nan 0.000 0.492 114 D N 0.002 120.521 120.400 0.198 0.000 2.358 114 D HA 0.286 4.919 4.640 -0.012 0.000 0.224 114 D C 1.367 177.741 176.300 0.123 0.000 1.123 114 D CA 0.561 54.698 54.000 0.228 0.000 0.833 114 D CB 0.380 41.410 40.800 0.382 0.000 0.946 114 D HN 0.464 nan 8.370 nan 0.000 0.505 115 G N 0.607 109.454 108.800 0.078 0.000 2.195 115 G HA2 -0.247 3.707 3.960 -0.012 0.000 0.246 115 G HA3 -0.247 3.707 3.960 -0.012 0.000 0.246 115 G C 0.008 174.868 174.900 -0.067 0.000 0.984 115 G CA -0.338 44.720 45.100 -0.070 0.000 0.633 115 G HN 0.202 nan 8.290 nan 0.000 0.525 116 W N 0.937 122.310 121.300 0.123 0.000 2.129 116 W HA 0.717 5.369 4.660 -0.012 0.000 0.349 116 W C 0.550 177.160 176.519 0.152 0.000 1.279 116 W CA 0.358 57.811 57.345 0.180 0.000 1.306 116 W CB 0.860 30.506 29.460 0.310 0.000 1.140 116 W HN 0.599 nan 8.180 nan 0.000 0.613 117 A N 1.044 124.101 122.820 0.394 0.000 2.437 117 A HA 0.895 5.208 4.320 -0.012 0.000 0.292 117 A C -0.545 177.025 177.584 -0.024 0.000 1.173 117 A CA -0.176 51.966 52.037 0.175 0.000 0.785 117 A CB 1.625 20.676 19.000 0.085 0.000 1.351 117 A HN 0.805 nan 8.150 nan 0.000 0.431 122 E N 0.380 120.556 120.200 -0.040 0.000 2.415 122 E HA 0.436 4.779 4.350 -0.012 0.000 0.302 122 E C -1.331 175.247 176.600 -0.037 0.000 0.907 122 E CA -0.530 55.795 56.400 -0.124 0.000 0.798 122 E CB 0.673 30.306 29.700 -0.113 0.000 1.315 122 E HN 0.552 nan 8.360 nan 0.000 0.396 123 H N 2.214 121.272 119.070 -0.019 0.000 2.791 123 H HA -0.242 4.307 4.556 -0.012 0.000 0.302 123 H C 0.913 176.248 175.328 0.013 0.000 1.198 123 H CA 1.443 57.487 56.048 -0.007 0.000 1.145 123 H CB -1.204 28.555 29.762 -0.004 0.000 1.385 123 H HN 0.976 nan 8.280 nan 0.000 0.409 124 G N -0.863 107.978 108.800 0.068 0.000 2.205 124 G HA2 -0.318 3.635 3.960 -0.012 0.000 0.261 124 G HA3 -0.318 3.635 3.960 -0.012 0.000 0.261 124 G C 0.285 175.248 174.900 0.105 0.000 0.980 124 G CA 0.223 45.364 45.100 0.068 0.000 0.632 124 G HN 0.532 nan 8.290 nan 0.000 0.533 125 I N 2.035 122.682 120.570 0.129 0.000 2.339 125 I HA 0.349 4.512 4.170 -0.012 0.000 0.290 125 I C 0.180 176.404 176.117 0.178 0.000 0.994 125 I CA -0.596 60.805 61.300 0.169 0.000 1.191 125 I CB 1.748 39.877 38.000 0.215 0.000 1.343 125 I HN -0.051 nan 8.210 nan 0.000 0.458 126 T N 5.694 120.364 114.554 0.192 0.000 2.780 126 T HA 0.294 4.637 4.350 -0.012 0.000 0.294 126 T C -0.885 173.904 174.700 0.147 0.000 0.949 126 T CA 0.091 62.310 62.100 0.197 0.000 1.074 126 T CB 0.178 69.206 68.868 0.267 0.000 0.910 126 T HN 0.260 nan 8.240 nan 0.000 0.501 127 Y N 2.862 123.108 120.300 -0.091 0.000 2.338 127 Y HA 0.509 5.052 4.550 -0.011 0.000 0.333 127 Y C -1.226 174.457 175.900 -0.362 0.000 0.968 127 Y CA -0.970 57.045 58.100 -0.140 0.000 1.123 127 Y CB 1.189 39.576 38.460 -0.122 0.000 1.165 127 Y HN 0.624 nan 8.280 nan 0.000 0.452 128 Y N 3.095 123.256 120.300 -0.231 0.000 2.492 128 Y HA 0.485 5.028 4.550 -0.011 0.000 0.346 128 Y C -0.667 175.373 175.900 0.233 0.000 0.997 128 Y CA -0.983 57.013 58.100 -0.173 0.000 1.025 128 Y CB 2.086 40.018 38.460 -0.880 0.000 1.263 128 Y HN 0.461 nan 8.280 nan 0.000 0.454 129 E N 1.865 122.402 120.200 0.563 0.000 2.292 129 E HA 0.610 4.953 4.350 -0.012 0.000 0.272 129 E C -1.205 175.545 176.600 0.249 0.000 0.881 129 E CA -0.717 55.915 56.400 0.387 0.000 0.754 129 E CB 2.516 32.332 29.700 0.193 0.000 1.201 129 E HN 0.618 nan 8.360 nan 0.000 0.425 130 S N 0.936 116.576 115.700 -0.099 0.000 2.851 130 S HA 0.315 4.778 4.470 -0.012 0.000 0.313 130 S C 0.775 175.226 174.600 -0.248 0.000 1.163 130 S CA -0.730 57.251 58.200 -0.365 0.000 0.850 130 S CB 1.737 64.352 63.200 -0.975 0.000 1.245 130 S HN 0.448 nan 8.310 nan 0.000 0.558 131 E N 0.534 120.550 120.200 -0.307 0.000 2.058 131 E HA -0.153 4.190 4.350 -0.012 0.000 0.194 131 E C 0.998 177.313 176.600 -0.475 0.000 0.997 131 E CA 1.766 57.927 56.400 -0.398 0.000 0.801 131 E CB -0.286 29.110 29.700 -0.506 0.000 0.746 131 E HN 0.783 nan 8.360 nan 0.000 0.450 132 H N -2.203 116.809 119.070 -0.096 0.000 3.058 132 H HA 0.229 4.778 4.556 -0.011 0.000 0.266 132 H C -0.537 174.763 175.328 -0.046 0.000 1.135 132 H CA -0.011 55.964 56.048 -0.122 0.000 1.174 132 H CB 1.193 30.876 29.762 -0.131 0.000 1.581 132 H HN -0.145 nan 8.280 nan 0.000 0.553 133 T N 1.281 115.899 114.554 0.107 0.000 2.881 133 T HA 0.237 4.580 4.350 -0.012 0.000 0.290 133 T C -1.136 173.698 174.700 0.223 0.000 1.000 133 T CA -0.970 61.275 62.100 0.240 0.000 0.978 133 T CB 2.220 71.262 68.868 0.289 0.000 0.997 133 T HN 0.067 nan 8.240 nan 0.000 0.443 134 D N 1.954 122.514 120.400 0.267 0.000 2.362 134 D HA 0.641 5.274 4.640 -0.012 0.000 0.247 134 D C -0.693 175.744 176.300 0.229 0.000 1.050 134 D CA -0.319 53.826 54.000 0.242 0.000 0.839 134 D CB 2.364 43.224 40.800 0.100 0.000 1.283 134 D HN 0.222 nan 8.370 nan 0.000 0.477 135 V N 0.854 120.875 119.914 0.178 0.000 2.841 135 V HA 0.697 4.810 4.120 -0.012 0.000 0.310 135 V C -0.260 175.753 176.094 -0.136 0.000 1.090 135 V CA -0.703 61.625 62.300 0.046 0.000 0.930 135 V CB 2.017 33.894 31.823 0.091 0.000 1.014 135 V HN 0.739 nan 8.190 nan 0.000 0.425 136 S N 4.032 119.649 115.700 -0.138 0.000 2.556 136 S HA 0.762 5.225 4.470 -0.012 0.000 0.271 136 S C -1.392 173.172 174.600 -0.060 0.000 1.135 136 S CA -0.757 57.351 58.200 -0.154 0.000 0.858 136 S CB 2.181 65.205 63.200 -0.292 0.000 1.114 136 S HN 0.483 nan 8.310 nan 0.000 0.468 137 I N 3.183 123.762 120.570 0.015 0.000 2.555 137 I HA 0.349 4.512 4.170 -0.012 0.000 0.275 137 I C -1.932 174.251 176.117 0.111 0.000 1.082 137 I CA -2.308 59.016 61.300 0.040 0.000 1.167 137 I CB 0.782 38.840 38.000 0.096 0.000 1.312 137 I HN 0.550 nan 8.210 nan 0.000 0.493 138 P HA 0.098 nan 4.420 nan 0.000 0.236 138 P C 0.324 177.736 177.300 0.186 0.000 1.177 138 P CA 0.684 63.895 63.100 0.186 0.000 0.773 138 P CB 1.056 32.892 31.700 0.227 0.000 0.878 139 A N -0.795 122.118 122.820 0.156 0.000 2.601 139 A HA 0.537 4.850 4.320 -0.012 0.000 0.291 139 A C -2.464 175.082 177.584 -0.064 0.000 1.075 139 A CA -1.053 50.997 52.037 0.022 0.000 0.671 139 A CB 0.351 19.334 19.000 -0.029 0.000 1.277 139 A HN -0.335 nan 8.150 nan 0.000 0.417 140 P HA -0.093 nan 4.420 nan 0.000 0.221 140 P C 0.510 177.678 177.300 -0.220 0.000 1.145 140 P CA 1.716 64.689 63.100 -0.211 0.000 0.795 140 P CB -0.060 31.404 31.700 -0.393 0.000 0.775 141 H N -4.112 114.792 119.070 -0.276 0.000 2.755 141 H HA 0.227 4.777 4.556 -0.011 0.000 0.273 141 H C -0.184 175.077 175.328 -0.112 0.000 1.055 141 H CA -0.482 55.382 56.048 -0.308 0.000 1.191 141 H CB 0.191 29.698 29.762 -0.424 0.000 1.536 141 H HN 0.051 nan 8.280 nan 0.000 0.529 142 F N 1.084 121.216 119.950 0.303 0.000 2.551 142 F HA 0.473 4.993 4.527 -0.012 0.000 0.316 142 F C 0.068 175.758 175.800 -0.183 0.000 1.089 142 F CA -1.648 56.357 58.000 0.008 0.000 0.915 142 F CB 1.793 40.741 39.000 -0.086 0.000 1.186 142 F HN -0.161 nan 8.300 nan 0.000 0.456 143 S N 0.346 115.875 115.700 -0.285 0.000 2.542 143 S HA 0.863 5.326 4.470 -0.012 0.000 0.293 143 S C -1.314 173.088 174.600 -0.331 0.000 1.089 143 S CA -0.667 57.280 58.200 -0.422 0.000 0.961 143 S CB 1.571 64.312 63.200 -0.764 0.000 1.062 143 S HN 0.688 nan 8.310 nan 0.000 0.483 144 C N 2.124 121.330 119.300 -0.157 0.000 2.547 144 C HA 0.850 5.303 4.460 -0.012 0.000 0.313 144 C C -0.611 174.392 174.990 0.022 0.000 1.191 144 C CA -0.468 58.536 59.018 -0.023 0.000 1.474 144 C CB 1.025 28.795 27.740 0.051 0.000 2.081 144 C HN 0.817 nan 8.230 nan 0.000 0.476 145 V N 4.310 124.283 119.914 0.098 0.000 2.623 145 V HA 0.571 4.684 4.120 -0.012 0.000 0.304 145 V C -0.618 175.593 176.094 0.196 0.000 1.054 145 V CA -0.274 62.107 62.300 0.135 0.000 0.882 145 V CB 1.746 33.642 31.823 0.122 0.000 1.002 145 V HN 0.751 nan 8.190 nan 0.000 0.424 146 I N 5.206 125.897 120.570 0.202 0.000 2.436 146 I HA 0.578 4.741 4.170 -0.012 0.000 0.289 146 I C -1.109 175.179 176.117 0.284 0.000 1.010 146 I CA -0.432 61.003 61.300 0.226 0.000 1.098 146 I CB 1.852 39.935 38.000 0.137 0.000 1.266 146 I HN 0.597 nan 8.210 nan 0.000 0.434 147 F N 5.308 125.355 119.950 0.162 0.000 2.576 147 F HA 0.904 5.425 4.527 -0.011 0.000 0.313 147 F C 0.131 176.016 175.800 0.141 0.000 1.078 147 F CA 0.031 58.102 58.000 0.118 0.000 0.921 147 F CB 2.077 41.099 39.000 0.037 0.000 1.232 147 F HN 0.631 nan 8.300 nan 0.000 0.459 148 G N 1.997 110.125 108.800 -1.120 0.000 2.278 148 G HA2 0.291 4.244 3.960 -0.012 0.000 0.265 148 G HA3 0.291 4.244 3.960 -0.012 0.000 0.265 148 G C -0.951 173.833 174.900 -0.193 0.000 1.329 148 G CA -0.363 44.423 45.100 -0.523 0.000 1.017 148 G HN 1.327 nan 8.290 nan 0.000 0.472 149 S N -0.740 114.977 115.700 0.029 0.000 2.633 149 S HA 0.469 4.932 4.470 -0.012 0.000 0.257 149 S C 1.949 176.575 174.600 0.044 0.000 1.265 149 S CA 1.171 59.406 58.200 0.058 0.000 0.980 149 S CB 1.092 64.318 63.200 0.043 0.000 1.017 149 S HN 2.268 nan 8.310 nan 0.000 0.577 150 S N -0.247 115.479 115.700 0.043 0.000 2.555 150 S HA 0.076 4.539 4.470 -0.012 0.000 0.230 150 S C 1.051 175.650 174.600 -0.001 0.000 0.978 150 S CA 0.092 58.301 58.200 0.015 0.000 0.934 150 S CB -0.378 62.827 63.200 0.009 0.000 0.766 150 S HN 0.638 nan 8.310 nan 0.000 0.533 151 K N 1.704 122.101 120.400 -0.005 0.000 2.387 151 K HA 0.129 4.442 4.320 -0.012 0.000 0.198 151 K C 0.621 177.197 176.600 -0.039 0.000 1.022 151 K CA -0.127 56.146 56.287 -0.023 0.000 1.128 151 K CB 0.173 32.657 32.500 -0.028 0.000 0.853 151 K HN 0.705 nan 8.250 nan 0.000 0.523 152 R N 1.534 122.018 120.500 -0.027 0.000 2.734 152 R HA 0.090 4.423 4.340 -0.012 0.000 0.266 152 R C -0.036 176.234 176.300 -0.049 0.000 1.044 152 R CA -0.317 55.759 56.100 -0.039 0.000 1.128 152 R CB 0.408 30.706 30.300 -0.003 0.000 1.010 152 R HN -0.019 nan 8.270 nan 0.000 0.461 153 E N 1.999 122.147 120.200 -0.087 0.000 2.481 153 E HA -0.098 4.245 4.350 -0.012 0.000 0.263 153 E C -0.433 176.158 176.600 -0.015 0.000 0.992 153 E CA -0.008 56.346 56.400 -0.076 0.000 0.938 153 E CB 0.642 30.271 29.700 -0.119 0.000 0.933 153 E HN 0.393 nan 8.360 nan 0.000 0.453 154 R N 3.214 123.715 120.500 0.001 0.000 2.623 154 R HA -0.035 4.298 4.340 -0.012 0.000 0.271 154 R C 1.072 177.407 176.300 0.058 0.000 1.043 154 R CA -0.233 55.892 56.100 0.040 0.000 1.083 154 R CB 0.312 30.639 30.300 0.046 0.000 0.974 154 R HN 0.666 nan 8.270 nan 0.000 0.436 155 M N 2.462 122.113 119.600 0.085 0.000 2.175 155 M HA -0.165 4.308 4.480 -0.012 0.000 0.264 155 M C 2.028 178.404 176.300 0.127 0.000 1.063 155 M CA 1.992 57.326 55.300 0.056 0.000 1.119 155 M CB -0.281 32.257 32.600 -0.102 0.000 1.377 155 M HN 0.679 nan 8.290 nan 0.000 0.415 156 S N -0.604 115.219 115.700 0.205 0.000 2.423 156 S HA -0.175 4.288 4.470 -0.012 0.000 0.231 156 S C 2.088 176.750 174.600 0.104 0.000 1.014 156 S CA 1.462 59.772 58.200 0.183 0.000 0.965 156 S CB -0.570 62.722 63.200 0.155 0.000 0.785 156 S HN 0.664 nan 8.310 nan 0.000 0.495 157 K N 0.609 121.053 120.400 0.075 0.000 2.057 157 K HA 0.024 4.337 4.320 -0.012 0.000 0.206 157 K C 2.397 179.026 176.600 0.048 0.000 1.050 157 K CA 1.375 57.689 56.287 0.045 0.000 0.935 157 K CB -0.323 32.189 32.500 0.019 0.000 0.715 157 K HN 0.518 nan 8.250 nan 0.000 0.439 158 M N 0.735 120.368 119.600 0.055 0.000 2.159 158 M HA -0.156 4.317 4.480 -0.012 0.000 0.263 158 M C 1.625 177.980 176.300 0.092 0.000 1.063 158 M CA 1.491 56.834 55.300 0.073 0.000 1.110 158 M CB 0.016 32.668 32.600 0.086 0.000 1.374 158 M HN 0.188 nan 8.290 nan 0.000 0.411 159 L N -0.111 121.173 121.223 0.101 0.000 2.201 159 L HA -0.137 4.196 4.340 -0.012 0.000 0.212 159 L C 2.660 179.586 176.870 0.094 0.000 1.105 159 L CA 1.259 56.169 54.840 0.116 0.000 0.775 159 L CB -0.808 41.338 42.059 0.144 0.000 0.913 159 L HN 0.501 nan 8.230 nan 0.000 0.440 160 S N -0.200 115.545 115.700 0.075 0.000 2.469 160 S HA -0.168 4.295 4.470 -0.012 0.000 0.238 160 S C 1.920 176.545 174.600 0.041 0.000 0.998 160 S CA 0.700 58.932 58.200 0.054 0.000 0.957 160 S CB -0.323 62.902 63.200 0.042 0.000 0.764 160 S HN 0.429 nan 8.310 nan 0.000 0.514 161 R N 0.264 120.789 120.500 0.041 0.000 2.297 161 R HA 0.327 4.660 4.340 -0.012 0.000 0.197 161 R C 1.704 178.004 176.300 -0.001 0.000 0.943 161 R CA 0.256 56.367 56.100 0.019 0.000 1.038 161 R CB -0.355 29.959 30.300 0.024 0.000 0.957 161 R HN 0.449 nan 8.270 nan 0.000 0.484 162 L N -0.063 121.174 121.223 0.023 0.000 2.131 162 L HA -0.148 4.185 4.340 -0.012 0.000 0.210 162 L C 1.953 178.832 176.870 0.015 0.000 1.092 162 L CA 1.038 55.886 54.840 0.013 0.000 0.759 162 L CB -0.216 41.887 42.059 0.074 0.000 0.903 162 L HN -0.001 nan 8.230 nan 0.000 0.435 163 V N -1.270 118.659 119.914 0.025 0.000 2.685 163 V HA -0.025 4.088 4.120 -0.012 0.000 0.244 163 V C 0.205 176.304 176.094 0.009 0.000 1.054 163 V CA 0.868 63.181 62.300 0.022 0.000 1.076 163 V CB -0.276 31.564 31.823 0.028 0.000 0.725 163 V HN 0.444 nan 8.190 nan 0.000 0.467 164 N N 0.983 119.686 118.700 0.006 0.000 2.790 164 N HA 0.307 5.040 4.740 -0.012 0.000 0.256 164 N C -2.938 172.569 175.510 -0.005 0.000 1.409 164 N CA -1.022 52.028 53.050 0.001 0.000 0.799 164 N CB 1.477 39.968 38.487 0.006 0.000 1.170 164 N HN 0.287 nan 8.380 nan 0.000 0.507 165 P HA 0.044 nan 4.420 nan 0.000 0.269 165 P C -0.359 176.931 177.300 -0.015 0.000 1.215 165 P CA 0.104 63.184 63.100 -0.032 0.000 0.780 165 P CB 1.018 32.679 31.700 -0.064 0.000 0.898 166 D N 1.227 121.626 120.400 -0.002 0.000 2.384 166 D HA 0.154 4.787 4.640 -0.012 0.000 0.244 166 D C 0.681 176.976 176.300 -0.009 0.000 1.251 166 D CA 0.124 54.132 54.000 0.013 0.000 0.961 166 D CB 0.443 41.276 40.800 0.054 0.000 1.116 166 D HN 0.290 nan 8.370 nan 0.000 0.484 167 R N 1.180 121.677 120.500 -0.006 0.000 2.748 167 R HA 0.292 4.625 4.340 -0.012 0.000 0.283 167 R C -2.157 174.119 176.300 -0.041 0.000 1.507 167 R CA -1.274 54.808 56.100 -0.030 0.000 1.666 167 R CB 0.743 31.027 30.300 -0.026 0.000 1.237 167 R HN 0.295 nan 8.270 nan 0.000 0.633 168 P HA 0.038 nan 4.420 nan 0.000 0.272 168 P C -0.726 176.473 177.300 -0.168 0.000 1.240 168 P CA -0.201 62.831 63.100 -0.113 0.000 0.791 168 P CB 0.935 32.492 31.700 -0.238 0.000 0.978 169 Q N 0.526 120.221 119.800 -0.175 0.000 2.322 169 Q HA 0.645 4.978 4.340 -0.012 0.000 0.265 169 Q C -0.695 175.119 176.000 -0.310 0.000 0.985 169 Q CA -0.560 55.136 55.803 -0.177 0.000 0.849 169 Q CB 1.816 30.497 28.738 -0.096 0.000 1.274 169 Q HN 0.353 nan 8.270 nan 0.000 0.449 170 L N 2.730 123.739 121.223 -0.356 0.000 2.393 170 L HA 0.602 4.935 4.340 -0.012 0.000 0.260 170 L C -2.371 174.253 176.870 -0.411 0.000 1.002 170 L CA -2.262 52.245 54.840 -0.556 0.000 0.818 170 L CB 2.123 43.878 42.059 -0.506 0.000 1.369 170 L HN 0.431 nan 8.230 nan 0.000 0.412 171 P HA 0.158 nan 4.420 nan 0.000 0.269 171 P C -2.216 175.057 177.300 -0.044 0.000 1.215 171 P CA -1.134 61.825 63.100 -0.235 0.000 0.780 171 P CB 0.131 31.726 31.700 -0.175 0.000 0.898 172 P HA -0.164 nan 4.420 nan 0.000 0.215 172 P C 1.556 178.860 177.300 0.006 0.000 1.157 172 P CA 1.571 64.663 63.100 -0.013 0.000 0.874 172 P CB 0.009 31.695 31.700 -0.023 0.000 0.790 173 R N -1.534 118.967 120.500 0.001 0.000 2.115 173 R HA -0.104 4.229 4.340 -0.012 0.000 0.230 173 R C 2.224 178.548 176.300 0.040 0.000 1.111 173 R CA 0.964 57.005 56.100 -0.099 0.000 0.976 173 R CB -0.852 29.209 30.300 -0.400 0.000 0.870 173 R HN 0.097 nan 8.270 nan 0.000 0.445 174 F N 1.865 121.884 119.950 0.114 0.000 2.102 174 F HA -0.201 4.319 4.527 -0.011 0.000 0.298 174 F C 2.170 177.972 175.800 0.003 0.000 1.105 174 F CA 1.572 59.678 58.000 0.175 0.000 1.239 174 F CB 0.070 39.145 39.000 0.125 0.000 0.991 174 F HN 0.032 nan 8.300 nan 0.000 0.474 175 E N 0.640 120.976 120.200 0.226 0.000 2.058 175 E HA -0.282 4.061 4.350 -0.012 0.000 0.194 175 E C 2.187 178.759 176.600 -0.046 0.000 0.997 175 E CA 1.382 57.828 56.400 0.077 0.000 0.801 175 E CB -0.568 29.150 29.700 0.031 0.000 0.746 175 E HN 0.471 nan 8.360 nan 0.000 0.450 176 K N 0.886 121.255 120.400 -0.053 0.000 2.032 176 K HA -0.186 4.127 4.320 -0.012 0.000 0.209 176 K C 1.856 178.377 176.600 -0.132 0.000 1.048 176 K CA 1.299 57.537 56.287 -0.082 0.000 0.927 176 K CB 0.106 32.561 32.500 -0.075 0.000 0.712 176 K HN -0.047 nan 8.250 nan 0.000 0.441 177 E N 0.610 120.705 120.200 -0.175 0.000 2.085 177 E HA -0.201 4.143 4.350 -0.012 0.000 0.194 177 E C 2.239 178.502 176.600 -0.562 0.000 0.994 177 E CA 1.169 57.433 56.400 -0.227 0.000 0.801 177 E CB -0.673 28.952 29.700 -0.124 0.000 0.743 177 E HN 0.418 nan 8.360 nan 0.000 0.453 178 C N 0.791 119.656 119.300 -0.725 0.000 2.422 178 C HA -0.102 4.351 4.460 -0.012 0.000 0.279 178 C C 2.927 177.747 174.990 -0.284 0.000 1.305 178 C CA 1.710 60.266 59.018 -0.769 0.000 1.757 178 C CB -1.167 26.403 27.740 -0.284 0.000 1.962 178 C HN 0.610 nan 8.230 nan 0.000 0.499 179 T N -1.733 112.723 114.554 -0.163 0.000 3.057 179 T HA 0.003 4.346 4.350 -0.012 0.000 0.254 179 T C 0.809 175.491 174.700 -0.029 0.000 1.094 179 T CA 0.854 62.921 62.100 -0.054 0.000 1.088 179 T CB -0.257 68.586 68.868 -0.042 0.000 0.934 179 T HN 0.481 nan 8.240 nan 0.000 0.497 180 S N 1.340 117.006 115.700 -0.058 0.000 2.409 180 S HA 0.437 4.900 4.470 -0.012 0.000 0.308 180 S C -0.656 173.971 174.600 0.045 0.000 1.080 180 S CA -0.647 57.548 58.200 -0.009 0.000 1.081 180 S CB 0.653 63.840 63.200 -0.022 0.000 1.009 180 S HN 0.388 nan 8.310 nan 0.000 0.502 181 E N 3.140 123.379 120.200 0.065 0.000 2.073 181 E HA 0.568 4.911 4.350 -0.012 0.000 0.269 181 E C 1.074 177.714 176.600 0.067 0.000 0.917 181 E CA 0.423 56.885 56.400 0.102 0.000 0.757 181 E CB 0.354 30.121 29.700 0.110 0.000 1.111 181 E HN 0.964 nan 8.360 nan 0.000 0.410 182 G N 2.972 111.810 108.800 0.063 0.000 2.299 182 G HA2 -0.392 3.561 3.960 -0.012 0.000 0.237 182 G HA3 -0.392 3.561 3.960 -0.012 0.000 0.237 182 G C 1.211 176.125 174.900 0.022 0.000 1.027 182 G CA 0.706 45.827 45.100 0.034 0.000 0.619 182 G HN 0.755 nan 8.290 nan 0.000 0.513 183 T N -2.221 112.346 114.554 0.022 0.000 3.118 183 T HA 0.513 4.856 4.350 -0.012 0.000 0.260 183 T C 0.805 175.511 174.700 0.011 0.000 1.139 183 T CA 1.626 63.733 62.100 0.011 0.000 1.085 183 T CB 0.374 69.245 68.868 0.006 0.000 0.934 183 T HN 1.545 nan 8.240 nan 0.000 0.518 184 S N -0.369 115.346 115.700 0.024 0.000 2.533 184 S HA 0.433 4.896 4.470 -0.012 0.000 0.271 184 S C -0.981 173.641 174.600 0.036 0.000 1.143 184 S CA -0.761 57.455 58.200 0.026 0.000 0.891 184 S CB 1.931 65.149 63.200 0.030 0.000 1.105 184 S HN 0.313 nan 8.310 nan 0.000 0.468 185 Q N 1.616 121.424 119.800 0.012 0.000 2.135 185 Q HA 0.238 4.571 4.340 -0.012 0.000 0.231 185 Q C -0.495 175.484 176.000 -0.035 0.000 0.817 185 Q CA -0.170 55.622 55.803 -0.019 0.000 1.073 185 Q CB 1.117 29.836 28.738 -0.032 0.000 1.176 185 Q HN 0.651 nan 8.270 nan 0.000 0.478 186 T N 0.991 115.555 114.554 0.016 0.000 2.853 186 T HA 0.117 4.460 4.350 -0.012 0.000 0.298 186 T C 0.196 174.884 174.700 -0.021 0.000 0.978 186 T CA -0.031 62.095 62.100 0.043 0.000 1.152 186 T CB 1.006 69.937 68.868 0.105 0.000 0.914 186 T HN -0.056 nan 8.240 nan 0.000 0.539 187 V N 3.224 123.080 119.914 -0.096 0.000 2.488 187 V HA 0.530 4.643 4.120 -0.012 0.000 0.277 187 V C 0.520 176.601 176.094 -0.022 0.000 1.046 187 V CA -0.622 61.539 62.300 -0.232 0.000 0.986 187 V CB 0.673 32.230 31.823 -0.443 0.000 0.989 187 V HN 1.064 nan 8.190 nan 0.000 0.475 188 A N 6.480 129.311 122.820 0.018 0.000 2.342 188 A HA 0.906 5.219 4.320 -0.012 0.000 0.323 188 A C -0.989 176.698 177.584 0.172 0.000 1.125 188 A CA -0.551 51.522 52.037 0.061 0.000 0.785 188 A CB 0.952 19.949 19.000 -0.004 0.000 1.221 188 A HN 0.760 nan 8.150 nan 0.000 0.463 189 L N 1.755 123.041 121.223 0.105 0.000 2.386 189 L HA 0.460 4.793 4.340 -0.012 0.000 0.271 189 L C -1.363 175.610 176.870 0.171 0.000 0.993 189 L CA -0.594 54.365 54.840 0.199 0.000 0.819 189 L CB 2.181 44.210 42.059 -0.051 0.000 1.294 189 L HN 0.753 nan 8.230 nan 0.000 0.414 190 Y N 4.407 124.715 120.300 0.014 0.000 2.328 190 Y HA 0.648 5.190 4.550 -0.013 0.000 0.333 190 Y C -0.923 174.894 175.900 -0.137 0.000 0.958 190 Y CA -1.048 56.965 58.100 -0.146 0.000 1.167 190 Y CB 1.119 39.368 38.460 -0.352 0.000 1.151 190 Y HN 0.366 nan 8.280 nan 0.000 0.470 191 I N 7.566 127.768 120.570 -0.614 0.000 2.411 191 I HA 0.297 4.460 4.170 -0.012 0.000 0.284 191 I C 0.767 176.515 176.117 -0.616 0.000 1.012 191 I CA -0.479 60.489 61.300 -0.552 0.000 1.119 191 I CB 1.830 39.478 38.000 -0.587 0.000 1.261 191 I HN 0.609 nan 8.210 nan 0.000 0.448 192 K N 2.584 122.662 120.400 -0.536 0.000 2.057 192 K HA -0.105 4.208 4.320 -0.012 0.000 0.207 192 K C 0.965 177.449 176.600 -0.193 0.000 1.049 192 K CA 1.109 57.164 56.287 -0.386 0.000 0.931 192 K CB 0.008 32.363 32.500 -0.243 0.000 0.714 192 K HN 0.412 nan 8.250 nan 0.000 0.440 193 N N 0.390 119.024 118.700 -0.109 0.000 2.801 193 N HA 0.063 4.796 4.740 -0.012 0.000 0.235 193 N C 0.419 175.947 175.510 0.029 0.000 1.069 193 N CA -0.095 52.952 53.050 -0.004 0.000 0.946 193 N CB 1.103 39.635 38.487 0.075 0.000 1.212 193 N HN 0.179 nan 8.380 nan 0.000 0.509 194 G N 1.437 110.228 108.800 -0.014 0.000 2.408 194 G HA2 -0.173 3.780 3.960 -0.012 0.000 0.217 194 G HA3 -0.173 3.780 3.960 -0.012 0.000 0.217 194 G C 1.338 176.288 174.900 0.082 0.000 1.150 194 G CA 0.831 45.943 45.100 0.019 0.000 0.776 194 G HN 0.548 nan 8.290 nan 0.000 0.542 195 G N 0.059 108.898 108.800 0.064 0.000 2.491 195 G HA2 -0.356 3.597 3.960 -0.012 0.000 0.218 195 G HA3 -0.356 3.597 3.960 -0.012 0.000 0.218 195 G C 1.621 176.583 174.900 0.103 0.000 1.180 195 G CA 1.303 46.441 45.100 0.064 0.000 0.774 195 G HN 0.592 nan 8.290 nan 0.000 0.562 196 H N -0.930 118.164 119.070 0.040 0.000 2.489 196 H HA -0.042 4.508 4.556 -0.011 0.000 0.293 196 H C 2.092 177.461 175.328 0.068 0.000 1.066 196 H CA 1.225 57.300 56.048 0.044 0.000 1.305 196 H CB -0.037 29.750 29.762 0.041 0.000 1.386 196 H HN 0.402 nan 8.280 nan 0.000 0.551 197 F N 0.586 120.417 119.950 -0.197 0.000 2.148 197 F HA -0.049 4.470 4.527 -0.014 0.000 0.285 197 F C 2.437 178.130 175.800 -0.179 0.000 1.092 197 F CA 0.699 58.552 58.000 -0.245 0.000 1.218 197 F CB -0.624 38.272 39.000 -0.174 0.000 1.059 197 F HN 0.072 nan 8.300 nan 0.000 0.490 198 I N 1.285 121.900 120.570 0.076 0.000 2.358 198 I HA -0.382 3.781 4.170 -0.012 0.000 0.257 198 I C 2.481 178.453 176.117 -0.243 0.000 1.123 198 I CA 2.325 63.596 61.300 -0.047 0.000 1.393 198 I CB -0.787 37.199 38.000 -0.024 0.000 1.073 198 I HN 0.550 nan 8.210 nan 0.000 0.437 199 T N -2.157 112.260 114.554 -0.228 0.000 2.759 199 T HA -0.250 4.093 4.350 -0.012 0.000 0.269 199 T C 1.942 176.540 174.700 -0.170 0.000 1.042 199 T CA 1.651 63.660 62.100 -0.151 0.000 1.140 199 T CB -0.549 68.310 68.868 -0.014 0.000 0.864 199 T HN 0.440 nan 8.240 nan 0.000 0.455 200 K N 0.671 120.854 120.400 -0.361 0.000 2.057 200 K HA 0.117 4.430 4.320 -0.012 0.000 0.207 200 K C 2.333 178.732 176.600 -0.335 0.000 1.049 200 K CA 0.993 57.047 56.287 -0.388 0.000 0.931 200 K CB -0.361 31.766 32.500 -0.621 0.000 0.714 200 K HN 0.227 nan 8.250 nan 0.000 0.440 201 L N 1.043 122.020 121.223 -0.410 0.000 2.291 201 L HA -0.020 4.313 4.340 -0.012 0.000 0.214 201 L C 1.465 178.243 176.870 -0.153 0.000 1.120 201 L CA 1.082 55.760 54.840 -0.271 0.000 0.799 201 L CB -0.103 41.816 42.059 -0.233 0.000 0.925 201 L HN 0.169 nan 8.230 nan 0.000 0.446 202 L N 0.113 121.258 121.223 -0.130 0.000 2.667 202 L HA 0.251 4.584 4.340 -0.012 0.000 0.232 202 L C 0.615 177.554 176.870 0.115 0.000 1.138 202 L CA 0.318 55.124 54.840 -0.055 0.000 0.921 202 L CB -0.405 41.510 42.059 -0.239 0.000 1.180 202 L HN 0.251 nan 8.230 nan 0.000 0.487 203 N N -1.048 117.696 118.700 0.074 0.000 2.776 203 N HA -0.249 4.484 4.740 -0.012 0.000 0.250 203 N C -0.368 175.246 175.510 0.174 0.000 1.112 203 N CA 0.764 53.870 53.050 0.093 0.000 0.733 203 N CB -1.607 36.919 38.487 0.066 0.000 1.097 203 N HN 0.182 nan 8.380 nan 0.000 0.558 204 F N 1.580 121.485 119.950 -0.075 0.000 2.379 204 F HA 0.425 4.945 4.527 -0.012 0.000 0.332 204 F C -1.307 174.456 175.800 -0.061 0.000 1.096 204 F CA -1.982 55.982 58.000 -0.060 0.000 1.105 204 F CB 0.386 39.352 39.000 -0.057 0.000 1.189 204 F HN -0.113 nan 8.300 nan 0.000 0.515 205 P HA 0.064 nan 4.420 nan 0.000 0.279 205 P C -1.182 176.166 177.300 0.081 0.000 1.239 205 P CA -0.505 62.596 63.100 0.002 0.000 0.789 205 P CB 0.604 32.266 31.700 -0.063 0.000 0.933 206 Q N 2.099 121.937 119.800 0.063 0.000 2.239 206 Q HA 0.018 4.351 4.340 -0.012 0.000 0.286 206 Q C 0.512 176.573 176.000 0.102 0.000 1.102 206 Q CA 0.351 56.208 55.803 0.090 0.000 0.936 206 Q CB 0.523 29.312 28.738 0.085 0.000 1.127 206 Q HN 0.450 nan 8.270 nan 0.000 0.380 207 L N 2.308 123.613 121.223 0.137 0.000 2.609 207 L HA 0.093 4.426 4.340 -0.012 0.000 0.230 207 L C -0.251 176.675 176.870 0.093 0.000 1.087 207 L CA 0.277 55.192 54.840 0.124 0.000 0.874 207 L CB 0.281 42.455 42.059 0.192 0.000 1.114 207 L HN 0.651 nan 8.230 nan 0.000 0.488 208 N N 1.124 119.883 118.700 0.099 0.000 2.573 208 N HA -0.161 4.572 4.740 -0.012 0.000 0.275 208 N C -0.901 174.646 175.510 0.063 0.000 1.208 208 N CA 0.449 53.546 53.050 0.078 0.000 0.688 208 N CB -1.228 37.288 38.487 0.047 0.000 0.882 208 N HN 0.051 nan 8.380 nan 0.000 0.548 209 L N 2.191 123.451 121.223 0.061 0.000 2.375 209 L HA 0.388 4.721 4.340 -0.012 0.000 0.271 209 L C -0.858 176.033 176.870 0.034 0.000 1.107 209 L CA -1.210 53.654 54.840 0.041 0.000 0.806 209 L CB 0.393 42.464 42.059 0.019 0.000 1.146 209 L HN 0.177 nan 8.230 nan 0.000 0.447 210 P HA 0.136 nan 4.420 nan 0.000 0.243 210 P C -0.740 176.572 177.300 0.019 0.000 1.668 210 P CA -0.016 63.097 63.100 0.022 0.000 0.898 210 P CB 0.092 31.804 31.700 0.021 0.000 1.637 211 L N -0.381 120.854 121.223 0.020 0.000 2.332 211 L HA 0.656 4.989 4.340 -0.012 0.000 0.269 211 L C 1.398 178.277 176.870 0.014 0.000 1.016 211 L CA -0.555 54.295 54.840 0.016 0.000 0.809 211 L CB 0.515 42.582 42.059 0.012 0.000 1.280 211 L HN 0.035 nan 8.230 nan 0.000 0.447 212 G N -0.378 108.428 108.800 0.010 0.000 2.945 212 G HA2 0.587 4.541 3.960 -0.012 0.000 0.156 212 G HA3 0.587 4.541 3.960 -0.012 0.000 0.156 212 G C -0.608 174.280 174.900 -0.021 0.000 1.375 212 G CA 0.007 45.107 45.100 0.001 0.000 1.039 212 G HN 0.801 nan 8.290 nan 0.000 0.586 213 A N -0.130 122.673 122.820 -0.029 0.000 2.462 213 A HA 0.529 4.842 4.320 -0.012 0.000 0.243 213 A C 0.323 177.878 177.584 -0.047 0.000 1.076 213 A CA 0.263 52.244 52.037 -0.093 0.000 0.773 213 A CB -0.369 18.608 19.000 -0.040 0.000 1.010 213 A HN 0.866 nan 8.150 nan 0.000 0.493 214 M N 1.308 120.832 119.600 -0.127 0.000 2.383 214 M HA 0.663 5.136 4.480 -0.012 0.000 0.325 214 M C -0.931 175.347 176.300 -0.037 0.000 1.092 214 M CA -0.341 54.920 55.300 -0.065 0.000 0.961 214 M CB 1.776 34.324 32.600 -0.086 0.000 1.672 214 M HN 0.622 nan 8.290 nan 0.000 0.438 215 E N 2.668 122.906 120.200 0.063 0.000 2.204 215 E HA 0.680 5.023 4.350 -0.012 0.000 0.276 215 E C -1.586 174.899 176.600 -0.193 0.000 0.974 215 E CA -0.999 55.404 56.400 0.005 0.000 0.815 215 E CB 2.560 32.395 29.700 0.225 0.000 1.119 215 E HN 0.610 nan 8.360 nan 0.000 0.393 216 L N 3.074 123.990 121.223 -0.512 0.000 2.476 216 L HA 0.390 4.723 4.340 -0.012 0.000 0.269 216 L C -2.115 174.404 176.870 -0.585 0.000 0.965 216 L CA -0.584 54.041 54.840 -0.357 0.000 0.845 216 L CB 1.002 42.932 42.059 -0.215 0.000 1.259 216 L HN 0.448 nan 8.230 nan 0.000 0.403 217 Y N 5.613 126.000 120.300 0.145 0.000 2.331 217 Y HA 0.747 5.288 4.550 -0.014 0.000 0.334 217 Y C -0.810 175.180 175.900 0.150 0.000 0.960 217 Y CA -0.802 57.372 58.100 0.123 0.000 1.130 217 Y CB 1.740 40.263 38.460 0.106 0.000 1.164 217 Y HN 0.412 nan 8.280 nan 0.000 0.458 218 L N 2.528 123.888 121.223 0.229 0.000 2.381 218 L HA 0.832 5.165 4.340 -0.012 0.000 0.268 218 L C -0.147 176.882 176.870 0.265 0.000 0.997 218 L CA -0.558 54.436 54.840 0.257 0.000 0.818 218 L CB 2.498 44.655 42.059 0.164 0.000 1.310 218 L HN 0.595 nan 8.230 nan 0.000 0.416 219 T N 1.307 116.028 114.554 0.279 0.000 2.952 219 T HA 0.736 5.079 4.350 -0.012 0.000 0.305 219 T C -0.817 173.773 174.700 -0.184 0.000 1.064 219 T CA -0.455 61.705 62.100 0.098 0.000 1.008 219 T CB 1.328 70.219 68.868 0.039 0.000 1.078 219 T HN 0.734 nan 8.240 nan 0.000 0.459 220 A N 4.507 127.010 122.820 -0.529 0.000 2.492 220 A HA 0.534 4.847 4.320 -0.012 0.000 0.254 220 A C 0.446 177.771 177.584 -0.431 0.000 1.091 220 A CA -0.094 51.364 52.037 -0.964 0.000 0.768 220 A CB 0.082 18.595 19.000 -0.811 0.000 1.028 220 A HN 0.715 nan 8.150 nan 0.000 0.498 221 R N 2.565 122.847 120.500 -0.363 0.000 2.352 221 R HA 0.379 4.712 4.340 -0.012 0.000 0.304 221 R C 0.513 176.722 176.300 -0.152 0.000 1.104 221 R CA -0.407 55.583 56.100 -0.183 0.000 0.991 221 R CB 0.265 30.500 30.300 -0.109 0.000 1.140 221 R HN 1.117 nan 8.270 nan 0.000 0.540 222 R N 1.740 122.162 120.500 -0.131 0.000 4.025 222 R HA -0.300 4.033 4.340 -0.012 0.000 0.279 222 R C 0.040 176.295 176.300 -0.074 0.000 0.251 222 R CA 2.051 58.102 56.100 -0.082 0.000 0.968 222 R CB -1.315 28.954 30.300 -0.050 0.000 0.994 222 R HN 0.560 nan 8.270 nan 0.000 0.562 223 N N 1.491 120.169 118.700 -0.037 0.000 2.214 223 N HA 0.211 4.944 4.740 -0.012 0.000 0.214 223 N C -1.019 174.514 175.510 0.038 0.000 1.132 223 N CA 0.443 53.495 53.050 0.004 0.000 0.856 223 N CB 0.426 38.922 38.487 0.015 0.000 1.020 223 N HN 0.341 nan 8.380 nan 0.000 0.509 224 E N -0.800 119.397 120.200 -0.006 0.000 2.410 224 E HA 0.291 4.634 4.350 -0.012 0.000 0.269 224 E C -1.301 175.287 176.600 -0.019 0.000 0.937 224 E CA -0.668 55.767 56.400 0.058 0.000 0.793 224 E CB 1.742 31.464 29.700 0.037 0.000 1.314 224 E HN -0.022 nan 8.360 nan 0.000 0.447 225 Y N 0.452 120.783 120.300 0.050 0.000 2.361 225 Y HA 0.340 4.890 4.550 0.000 0.000 0.337 225 Y C -0.261 175.704 175.900 0.108 0.000 0.965 225 Y CA -0.565 57.575 58.100 0.065 0.000 1.091 225 Y CB 1.288 39.786 38.460 0.064 0.000 1.182 225 Y HN 0.256 nan 8.280 nan 0.000 0.450 226 L N 5.009 126.328 121.223 0.159 0.000 2.371 226 L HA 0.352 4.685 4.340 -0.012 0.000 0.272 226 L C -0.797 176.213 176.870 0.235 0.000 1.124 226 L CA -0.603 54.309 54.840 0.119 0.000 0.816 226 L CB 0.528 42.603 42.059 0.027 0.000 1.129 226 L HN 0.667 nan 8.230 nan 0.000 0.448 227 Y N 0.267 120.631 120.300 0.105 0.000 2.581 227 Y HA 0.740 5.284 4.550 -0.010 0.000 0.345 227 Y C -0.635 175.334 175.900 0.115 0.000 1.036 227 Y CA -1.081 57.089 58.100 0.117 0.000 1.042 227 Y CB 1.974 40.493 38.460 0.099 0.000 1.289 227 Y HN 0.382 nan 8.280 nan 0.000 0.471 228 T N 3.383 118.129 114.554 0.320 0.000 2.916 228 T HA 0.690 5.033 4.350 -0.012 0.000 0.298 228 T C -1.778 173.136 174.700 0.357 0.000 1.031 228 T CA -0.595 61.658 62.100 0.254 0.000 0.993 228 T CB 0.903 69.884 68.868 0.188 0.000 1.045 228 T HN 1.041 nan 8.240 nan 0.000 0.454 229 L N 1.923 123.321 121.223 0.291 0.000 2.376 229 L HA 1.008 5.341 4.340 -0.012 0.000 0.258 229 L C -0.711 176.255 176.870 0.160 0.000 1.013 229 L CA -0.714 54.260 54.840 0.223 0.000 0.822 229 L CB 1.962 44.130 42.059 0.181 0.000 1.388 229 L HN 0.515 nan 8.230 nan 0.000 0.413 230 S N 1.464 117.247 115.700 0.139 0.000 2.521 230 S HA 0.866 5.329 4.470 -0.012 0.000 0.295 230 S C -1.642 173.001 174.600 0.072 0.000 1.098 230 S CA -0.449 57.810 58.200 0.099 0.000 0.999 230 S CB 1.287 64.565 63.200 0.131 0.000 1.034 230 S HN 0.818 nan 8.310 nan 0.000 0.483 231 L N 4.374 125.624 121.223 0.046 0.000 2.406 231 L HA 0.527 4.860 4.340 -0.012 0.000 0.272 231 L C -0.759 176.129 176.870 0.031 0.000 0.980 231 L CA -0.258 54.602 54.840 0.033 0.000 0.831 231 L CB 1.941 44.014 42.059 0.023 0.000 1.253 231 L HN 0.674 nan 8.230 nan 0.000 0.406 232 Q N 5.201 125.022 119.800 0.034 0.000 2.297 232 Q HA 0.214 4.547 4.340 -0.012 0.000 0.267 232 Q C 0.472 176.487 176.000 0.024 0.000 1.006 232 Q CA 0.186 56.008 55.803 0.033 0.000 0.896 232 Q CB 1.521 30.283 28.738 0.040 0.000 1.186 232 Q HN 0.729 nan 8.270 nan 0.000 0.392 233 L N 1.162 122.399 121.223 0.024 0.000 2.556 233 L HA 0.149 4.482 4.340 -0.012 0.000 0.226 233 L C 1.278 178.162 176.870 0.022 0.000 1.089 233 L CA 0.524 55.377 54.840 0.022 0.000 0.864 233 L CB -0.094 41.979 42.059 0.023 0.000 1.067 233 L HN 0.957 nan 8.230 nan 0.000 0.477 234 G N 1.028 109.841 108.800 0.023 0.000 2.527 234 G HA2 -0.347 3.606 3.960 -0.012 0.000 0.268 234 G HA3 -0.347 3.606 3.960 -0.012 0.000 0.268 234 G C 0.483 175.396 174.900 0.022 0.000 1.175 234 G CA 0.350 45.463 45.100 0.022 0.000 0.962 234 G HN 0.220 nan 8.290 nan 0.000 0.560 235 N N 1.491 120.204 118.700 0.021 0.000 2.392 235 N HA 0.334 5.067 4.740 -0.012 0.000 0.177 235 N C 1.222 176.745 175.510 0.023 0.000 1.066 235 N CA 0.958 54.020 53.050 0.021 0.000 0.895 235 N CB 0.031 38.529 38.487 0.019 0.000 0.988 235 N HN 1.038 nan 8.380 nan 0.000 0.457 236 A N 1.752 124.586 122.820 0.023 0.000 2.488 236 A HA 0.149 4.462 4.320 -0.012 0.000 0.249 236 A C 0.417 178.018 177.584 0.030 0.000 1.083 236 A CA 0.064 52.117 52.037 0.026 0.000 0.768 236 A CB 0.393 19.407 19.000 0.024 0.000 1.017 236 A HN -0.090 nan 8.150 nan 0.000 0.496 237 K N 1.457 121.877 120.400 0.033 0.000 2.144 237 K HA 0.448 4.761 4.320 -0.012 0.000 0.270 237 K C -1.002 175.625 176.600 0.045 0.000 1.005 237 K CA -0.322 55.989 56.287 0.040 0.000 0.932 237 K CB 1.508 34.034 32.500 0.042 0.000 1.021 237 K HN 0.565 nan 8.250 nan 0.000 0.462 238 I N 3.327 123.928 120.570 0.053 0.000 2.354 238 I HA 0.036 4.199 4.170 -0.012 0.000 0.286 238 I C -0.068 176.099 176.117 0.083 0.000 1.007 238 I CA -0.409 60.926 61.300 0.058 0.000 1.167 238 I CB 0.632 38.662 38.000 0.050 0.000 1.320 238 I HN 0.567 nan 8.210 nan 0.000 0.458 239 N N 5.085 123.837 118.700 0.086 0.000 2.347 239 N HA 0.049 4.783 4.740 -0.012 0.000 0.253 239 N C 0.797 176.407 175.510 0.168 0.000 1.274 239 N CA -0.359 52.765 53.050 0.122 0.000 0.941 239 N CB 0.282 38.830 38.487 0.103 0.000 1.200 239 N HN 0.447 nan 8.380 nan 0.000 0.514 240 F N 0.456 120.445 119.950 0.066 0.000 2.171 240 F HA 0.105 4.624 4.527 -0.013 0.000 0.300 240 F C -1.089 174.785 175.800 0.123 0.000 1.090 240 F CA 0.531 58.585 58.000 0.090 0.000 1.293 240 F CB -1.164 37.879 39.000 0.071 0.000 1.013 240 F HN 0.435 nan 8.300 nan 0.000 0.486 241 P HA -0.217 nan 4.420 nan 0.000 0.215 241 P C 2.116 179.377 177.300 -0.065 0.000 1.157 241 P CA 1.795 64.816 63.100 -0.131 0.000 0.874 241 P CB -0.110 31.581 31.700 -0.016 0.000 0.790 242 I N -0.665 119.897 120.570 -0.014 0.000 2.179 242 I HA -0.231 3.932 4.170 -0.012 0.000 0.242 242 I C 2.474 178.580 176.117 -0.019 0.000 1.088 242 I CA 1.626 62.929 61.300 0.006 0.000 1.357 242 I CB -1.727 36.288 38.000 0.024 0.000 1.051 242 I HN 0.092 nan 8.210 nan 0.000 0.409 243 Q N 0.120 119.904 119.800 -0.026 0.000 2.096 243 Q HA -0.275 4.058 4.340 -0.012 0.000 0.208 243 Q C 2.310 178.256 176.000 -0.090 0.000 0.993 243 Q CA 2.219 58.014 55.803 -0.012 0.000 0.862 243 Q CB -0.308 28.487 28.738 0.095 0.000 0.915 243 Q HN 0.452 nan 8.270 nan 0.000 0.416 244 F N 0.339 120.020 119.950 -0.448 0.000 2.069 244 F HA -0.241 4.280 4.527 -0.009 0.000 0.298 244 F C 1.690 177.375 175.800 -0.191 0.000 1.113 244 F CA 1.477 59.215 58.000 -0.436 0.000 1.214 244 F CB -0.138 38.419 39.000 -0.739 0.000 0.978 244 F HN 0.027 nan 8.300 nan 0.000 0.474 245 L N -0.002 121.196 121.223 -0.041 0.000 2.005 245 L HA -0.222 4.111 4.340 -0.012 0.000 0.207 245 L C 2.476 179.276 176.870 -0.117 0.000 1.072 245 L CA 1.451 56.254 54.840 -0.062 0.000 0.744 245 L CB -0.767 41.337 42.059 0.074 0.000 0.895 245 L HN 0.170 nan 8.230 nan 0.000 0.433 246 I N -0.492 120.035 120.570 -0.071 0.000 2.145 246 I HA -0.418 3.745 4.170 -0.012 0.000 0.244 246 I C 2.849 178.909 176.117 -0.095 0.000 1.075 246 I CA 1.820 63.083 61.300 -0.062 0.000 1.332 246 I CB -0.452 37.521 38.000 -0.045 0.000 1.033 246 I HN 0.294 nan 8.210 nan 0.000 0.410 247 S N 0.163 115.773 115.700 -0.149 0.000 2.419 247 S HA -0.220 4.243 4.470 -0.012 0.000 0.235 247 S C 2.111 176.574 174.600 -0.228 0.000 1.019 247 S CA 1.517 59.614 58.200 -0.172 0.000 0.982 247 S CB -0.149 62.937 63.200 -0.190 0.000 0.789 247 S HN 0.287 nan 8.310 nan 0.000 0.490 248 R N 0.175 120.491 120.500 -0.306 0.000 2.080 248 R HA 0.231 4.564 4.340 -0.012 0.000 0.222 248 R C 2.171 178.396 176.300 -0.124 0.000 1.107 248 R CA 1.187 57.131 56.100 -0.260 0.000 0.980 248 R CB -0.677 29.418 30.300 -0.342 0.000 0.879 248 R HN 0.328 nan 8.270 nan 0.000 0.439 249 V N 0.674 120.540 119.914 -0.080 0.000 2.469 249 V HA -0.203 3.910 4.120 -0.012 0.000 0.251 249 V C 1.939 178.029 176.094 -0.007 0.000 1.064 249 V CA 1.612 63.903 62.300 -0.016 0.000 1.066 249 V CB -0.324 31.519 31.823 0.032 0.000 0.667 249 V HN 0.308 nan 8.190 nan 0.000 0.461 250 L N -0.625 120.585 121.223 -0.022 0.000 2.463 250 L HA 0.229 4.562 4.340 -0.012 0.000 0.219 250 L C 1.005 177.862 176.870 -0.022 0.000 1.088 250 L CA 0.472 55.321 54.840 0.014 0.000 0.849 250 L CB -0.200 41.886 42.059 0.045 0.000 1.012 250 L HN 0.567 nan 8.230 nan 0.000 0.468 251 N N 0.598 119.252 118.700 -0.077 0.000 2.699 251 N HA -0.159 4.574 4.740 -0.012 0.000 0.257 251 N C -0.782 174.627 175.510 -0.168 0.000 1.077 251 N CA 0.757 53.740 53.050 -0.112 0.000 0.702 251 N CB -0.644 37.800 38.487 -0.072 0.000 0.886 251 N HN 0.438 nan 8.380 nan 0.000 0.549 252 A N 0.993 123.686 122.820 -0.212 0.000 2.601 252 A HA 0.631 4.944 4.320 -0.012 0.000 0.291 252 A C -1.124 176.301 177.584 -0.265 0.000 1.075 252 A CA -0.775 51.090 52.037 -0.287 0.000 0.671 252 A CB 0.809 19.692 19.000 -0.194 0.000 1.277 252 A HN 0.511 nan 8.150 nan 0.000 0.417 253 H N 0.191 119.256 119.070 -0.008 0.000 2.562 253 H HA 0.654 5.201 4.556 -0.014 0.000 0.352 253 H C -0.334 175.051 175.328 0.096 0.000 1.125 253 H CA 0.009 56.085 56.048 0.046 0.000 1.379 253 H CB 0.937 30.730 29.762 0.051 0.000 1.464 253 H HN 0.430 nan 8.280 nan 0.000 0.563 254 I N 3.251 123.992 120.570 0.284 0.000 2.656 254 I HA 0.227 4.390 4.170 -0.012 0.000 0.292 254 I C -0.519 175.798 176.117 0.334 0.000 1.144 254 I CA -0.637 60.799 61.300 0.226 0.000 1.038 254 I CB 1.732 39.807 38.000 0.126 0.000 1.244 254 I HN 0.860 nan 8.210 nan 0.000 0.420 255 H N 3.628 122.760 119.070 0.103 0.000 3.037 255 H HA 0.586 5.134 4.556 -0.013 0.000 0.336 255 H C -1.943 173.435 175.328 0.084 0.000 1.323 255 H CA -0.730 55.377 56.048 0.099 0.000 1.159 255 H CB 1.431 31.242 29.762 0.082 0.000 1.882 255 H HN 0.208 nan 8.280 nan 0.000 0.535 256 V N 1.619 121.602 119.914 0.116 0.000 2.481 256 V HA 0.286 4.399 4.120 -0.012 0.000 0.286 256 V C 0.142 176.282 176.094 0.077 0.000 1.042 256 V CA -0.446 61.883 62.300 0.049 0.000 0.928 256 V CB 1.261 33.129 31.823 0.076 0.000 0.986 256 V HN 0.715 nan 8.190 nan 0.000 0.462 257 E N 3.050 123.268 120.200 0.030 0.000 2.220 257 E HA 0.525 4.868 4.350 -0.012 0.000 0.256 257 E C 0.702 177.327 176.600 0.041 0.000 0.881 257 E CA 0.157 56.593 56.400 0.060 0.000 0.766 257 E CB 1.783 31.520 29.700 0.063 0.000 1.187 257 E HN 0.939 nan 8.360 nan 0.000 0.419 258 G N 4.222 113.048 108.800 0.044 0.000 2.629 258 G HA2 -0.355 3.598 3.960 -0.012 0.000 0.313 258 G HA3 -0.355 3.598 3.960 -0.012 0.000 0.313 258 G C 0.319 175.239 174.900 0.033 0.000 1.217 258 G CA 0.520 45.642 45.100 0.036 0.000 0.994 258 G HN 0.630 nan 8.290 nan 0.000 0.549 259 D N 1.948 122.366 120.400 0.029 0.000 2.427 259 D HA 0.289 4.922 4.640 -0.012 0.000 0.224 259 D C 1.098 177.413 176.300 0.026 0.000 1.157 259 D CA 0.213 54.230 54.000 0.028 0.000 0.828 259 D CB 0.222 41.038 40.800 0.027 0.000 0.974 259 D HN 0.320 nan 8.370 nan 0.000 0.498 260 R N 0.494 121.007 120.500 0.021 0.000 2.637 260 R HA 0.468 4.801 4.340 -0.012 0.000 0.291 260 R C -0.871 175.422 176.300 -0.011 0.000 0.963 260 R CA -0.958 55.149 56.100 0.012 0.000 0.901 260 R CB 2.174 32.484 30.300 0.017 0.000 1.160 260 R HN -0.066 nan 8.270 nan 0.000 0.457 261 L N 4.519 125.735 121.223 -0.011 0.000 2.264 261 L HA 0.477 4.810 4.340 -0.012 0.000 0.289 261 L C -1.042 175.794 176.870 -0.057 0.000 1.044 261 L CA 0.039 54.861 54.840 -0.031 0.000 0.807 261 L CB 0.909 42.966 42.059 -0.002 0.000 1.192 261 L HN 0.548 nan 8.230 nan 0.000 0.425 262 I N 6.664 127.136 120.570 -0.162 0.000 2.362 262 I HA 0.381 4.544 4.170 -0.012 0.000 0.289 262 I C -0.564 175.496 176.117 -0.095 0.000 0.994 262 I CA -0.362 60.825 61.300 -0.188 0.000 1.158 262 I CB 1.408 39.150 38.000 -0.430 0.000 1.315 262 I HN 0.522 nan 8.210 nan 0.000 0.451 263 I N 7.119 127.706 120.570 0.029 0.000 2.378 263 I HA 0.360 4.523 4.170 -0.012 0.000 0.291 263 I C -0.216 175.943 176.117 0.070 0.000 0.992 263 I CA -0.348 60.997 61.300 0.074 0.000 1.154 263 I CB 1.388 39.465 38.000 0.127 0.000 1.315 263 I HN 0.623 nan 8.210 nan 0.000 0.448 264 E N 4.319 124.550 120.200 0.052 0.000 2.416 264 E HA 0.379 4.723 4.350 -0.012 0.000 0.273 264 E C -1.192 175.369 176.600 -0.064 0.000 0.935 264 E CA -0.849 55.561 56.400 0.017 0.000 0.784 264 E CB 1.716 31.489 29.700 0.122 0.000 1.301 264 E HN 0.530 nan 8.360 nan 0.000 0.454 265 D N -0.318 120.021 120.400 -0.102 0.000 2.945 265 D HA -0.137 4.496 4.640 -0.012 0.000 0.225 265 D C 0.228 176.353 176.300 -0.291 0.000 1.158 265 D CA 1.547 55.467 54.000 -0.133 0.000 0.805 265 D CB -1.593 39.200 40.800 -0.012 0.000 1.098 265 D HN 0.672 nan 8.370 nan 0.000 0.426 266 G N -0.567 107.890 108.800 -0.571 0.000 2.539 266 G HA2 0.480 4.433 3.960 -0.012 0.000 0.258 266 G HA3 0.480 4.433 3.960 -0.012 0.000 0.258 266 G C -0.116 174.471 174.900 -0.521 0.000 1.202 266 G CA 0.397 45.015 45.100 -0.802 0.000 0.851 266 G HN 0.146 nan 8.290 nan 0.000 0.556 267 T N -0.339 114.167 114.554 -0.079 0.000 2.909 267 T HA 0.610 4.953 4.350 -0.012 0.000 0.299 267 T C -1.081 173.788 174.700 0.281 0.000 1.073 267 T CA -0.614 61.565 62.100 0.132 0.000 0.999 267 T CB 1.239 70.133 68.868 0.043 0.000 1.098 267 T HN 0.610 nan 8.240 nan 0.000 0.477 268 I N 3.045 123.781 120.570 0.277 0.000 2.722 268 I HA 0.585 4.748 4.170 -0.012 0.000 0.295 268 I C -0.021 176.198 176.117 0.171 0.000 1.161 268 I CA -0.652 60.761 61.300 0.189 0.000 1.032 268 I CB 2.278 40.355 38.000 0.129 0.000 1.244 268 I HN 0.840 nan 8.210 nan 0.000 0.421 269 S N 5.210 120.980 115.700 0.116 0.000 2.593 269 S HA 0.408 4.871 4.470 -0.012 0.000 0.269 269 S C 1.164 175.851 174.600 0.145 0.000 1.334 269 S CA 0.092 58.363 58.200 0.118 0.000 1.015 269 S CB 1.687 64.930 63.200 0.071 0.000 0.912 269 S HN 0.854 nan 8.310 nan 0.000 0.541 270 A N 0.782 123.715 122.820 0.189 0.000 1.978 270 A HA -0.112 4.201 4.320 -0.012 0.000 0.220 270 A C 2.131 179.761 177.584 0.076 0.000 1.170 270 A CA 1.733 53.892 52.037 0.204 0.000 0.636 270 A CB -1.084 18.061 19.000 0.243 0.000 0.810 270 A HN 1.005 nan 8.150 nan 0.000 0.448 271 E N -0.699 119.536 120.200 0.058 0.000 2.072 271 E HA -0.185 4.158 4.350 -0.012 0.000 0.191 271 E C 2.277 178.880 176.600 0.004 0.000 0.985 271 E CA 1.083 57.499 56.400 0.026 0.000 0.801 271 E CB -0.087 29.627 29.700 0.024 0.000 0.750 271 E HN 0.583 nan 8.360 nan 0.000 0.452 272 R N -0.051 120.451 120.500 0.004 0.000 2.153 272 R HA -0.063 4.270 4.340 -0.012 0.000 0.218 272 R C 2.313 178.588 176.300 -0.042 0.000 1.072 272 R CA 0.335 56.425 56.100 -0.017 0.000 0.990 272 R CB -0.021 30.272 30.300 -0.011 0.000 0.889 272 R HN 0.175 nan 8.270 nan 0.000 0.452 273 L N 0.489 121.683 121.223 -0.049 0.000 2.141 273 L HA 0.014 4.347 4.340 -0.012 0.000 0.209 273 L C 2.050 178.868 176.870 -0.087 0.000 1.094 273 L CA 1.819 56.599 54.840 -0.099 0.000 0.763 273 L CB -0.585 41.357 42.059 -0.195 0.000 0.908 273 L HN 0.168 nan 8.230 nan 0.000 0.437 274 A N -0.599 122.183 122.820 -0.063 0.000 1.851 274 A HA -0.272 4.041 4.320 -0.012 0.000 0.216 274 A C 2.512 180.065 177.584 -0.051 0.000 1.195 274 A CA 2.592 54.599 52.037 -0.050 0.000 0.622 274 A CB -1.334 17.647 19.000 -0.033 0.000 0.831 274 A HN 0.644 nan 8.150 nan 0.000 0.444 275 S N -0.526 115.147 115.700 -0.045 0.000 2.382 275 S HA -0.131 4.332 4.470 -0.012 0.000 0.228 275 S C 1.763 176.332 174.600 -0.053 0.000 1.027 275 S CA 1.502 59.676 58.200 -0.044 0.000 0.991 275 S CB -1.004 62.173 63.200 -0.038 0.000 0.823 275 S HN 0.258 nan 8.310 nan 0.000 0.469 276 V N 2.116 121.991 119.914 -0.065 0.000 2.343 276 V HA -0.132 3.981 4.120 -0.012 0.000 0.247 276 V C 2.446 178.526 176.094 -0.022 0.000 1.051 276 V CA 1.915 64.166 62.300 -0.080 0.000 1.036 276 V CB -0.732 31.028 31.823 -0.106 0.000 0.654 276 V HN 0.510 nan 8.190 nan 0.000 0.451 277 I N 0.194 120.758 120.570 -0.010 0.000 2.226 277 I HA -0.217 3.946 4.170 -0.012 0.000 0.245 277 I C 2.457 178.564 176.117 -0.015 0.000 1.100 277 I CA 1.742 63.050 61.300 0.012 0.000 1.374 277 I CB -0.398 37.597 38.000 -0.008 0.000 1.057 277 I HN 0.285 nan 8.210 nan 0.000 0.413 278 S N 0.344 116.017 115.700 -0.045 0.000 2.423 278 S HA -0.151 4.312 4.470 -0.012 0.000 0.231 278 S C 2.090 176.701 174.600 0.019 0.000 1.014 278 S CA 1.331 59.506 58.200 -0.040 0.000 0.965 278 S CB -0.482 62.691 63.200 -0.044 0.000 0.785 278 S HN 0.625 nan 8.310 nan 0.000 0.495 279 S N 2.296 117.992 115.700 -0.006 0.000 2.447 279 S HA 0.040 4.503 4.470 -0.012 0.000 0.233 279 S C 1.725 176.306 174.600 -0.031 0.000 1.006 279 S CA 0.437 58.625 58.200 -0.021 0.000 0.957 279 S CB -0.783 62.371 63.200 -0.076 0.000 0.773 279 S HN 0.441 nan 8.310 nan 0.000 0.507 280 L N -0.788 120.421 121.223 -0.023 0.000 2.013 280 L HA -0.133 4.200 4.340 -0.012 0.000 0.212 280 L C 2.623 179.267 176.870 -0.376 0.000 1.073 280 L CA 2.247 56.974 54.840 -0.189 0.000 0.753 280 L CB -0.657 41.342 42.059 -0.101 0.000 0.890 280 L HN 0.360 nan 8.230 nan 0.000 0.432 281 Y N -0.370 119.856 120.300 -0.124 0.000 2.190 281 Y HA 0.020 4.563 4.550 -0.012 0.000 0.290 281 Y C 1.776 177.733 175.900 0.094 0.000 1.115 281 Y CA 0.792 58.935 58.100 0.071 0.000 1.107 281 Y CB 0.164 38.866 38.460 0.403 0.000 1.033 281 Y HN 0.233 nan 8.280 nan 0.000 0.502 282 S N 0.000 115.844 115.700 0.239 0.000 2.498 282 S HA 0.000 4.463 4.470 -0.012 0.000 0.327 282 S CA 0.000 58.276 58.200 0.126 0.000 1.107 282 S CB 0.000 63.217 63.200 0.028 0.000 0.593 282 S HN 0.000 nan 8.310 nan 0.000 0.517