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 2vt4_1_D DATA FIRST_RESID 41 DATA SEQUENCE EAGMSLLMAL VVLLIVAGNV LVIAAIGSTQ RLQTLTNLFI TSLACADLVV DATA SEQUENCE GLLVVPFGAT LVVRGTWLWG SFLcELWTSL DVLCVTASIE TLCVIAIDRY DATA SEQUENCE LAITSPFRYQ SLMTRARAKV IICTVWAISA LVSFLPIMMH WWRDEDPQAL DATA SEQUENCE KcYQDPGccD FVTNRAYAIA SSIISFYIPL LIMIFVALRV YREAKEQIXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXREHKALK DATA SEQUENCE TLGIIMGVFT LCWLPFFLVN IVNVFNRDLV PDWLFVAFNW LGYANSAMNP DATA SEQUENCE IIYCRSPDFR KAFKRLL 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 41 E HA 0.000 nan 4.350 nan 0.000 0.291 41 E C 0.000 176.585 176.600 -0.024 0.000 1.382 41 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 41 E CB 0.000 29.680 29.700 -0.032 0.000 0.812 42 A N 1.425 124.233 122.820 -0.020 0.000 1.858 42 A HA -0.004 4.317 4.320 0.001 0.000 0.216 42 A C 2.158 179.733 177.584 -0.015 0.000 1.190 42 A CA 2.361 54.387 52.037 -0.018 0.000 0.617 42 A CB -1.295 17.697 19.000 -0.015 0.000 0.827 42 A HN 0.379 nan 8.150 nan 0.000 0.443 43 G N -0.587 108.207 108.800 -0.011 0.000 2.514 43 G HA2 -0.293 3.667 3.960 0.001 0.000 0.217 43 G HA3 -0.293 3.667 3.960 0.001 0.000 0.217 43 G C 1.530 176.426 174.900 -0.006 0.000 1.198 43 G CA 1.588 46.684 45.100 -0.006 0.000 0.780 43 G HN 0.311 nan 8.290 nan 0.000 0.565 44 M N 1.107 120.702 119.600 -0.008 0.000 2.082 44 M HA -0.082 4.399 4.480 0.001 0.000 0.258 44 M C 2.836 179.125 176.300 -0.018 0.000 1.069 44 M CA 1.481 56.776 55.300 -0.008 0.000 1.102 44 M CB -1.457 31.137 32.600 -0.010 0.000 1.336 44 M HN 0.229 nan 8.290 nan 0.000 0.404 45 S N 0.852 116.536 115.700 -0.027 0.000 2.370 45 S HA -0.146 4.324 4.470 0.001 0.000 0.226 45 S C 1.870 176.454 174.600 -0.027 0.000 1.033 45 S CA 1.218 59.396 58.200 -0.036 0.000 1.011 45 S CB -0.462 62.716 63.200 -0.036 0.000 0.852 45 S HN 0.357 nan 8.310 nan 0.000 0.457 46 L N 1.543 122.755 121.223 -0.017 0.000 2.005 46 L HA 0.019 4.359 4.340 0.001 0.000 0.207 46 L C 2.121 178.988 176.870 -0.005 0.000 1.072 46 L CA 1.418 56.251 54.840 -0.012 0.000 0.744 46 L CB -0.884 41.170 42.059 -0.009 0.000 0.895 46 L HN 0.263 nan 8.230 nan 0.000 0.433 47 L N -0.866 120.358 121.223 0.001 0.000 2.021 47 L HA -0.294 4.047 4.340 0.001 0.000 0.215 47 L C 2.391 179.275 176.870 0.023 0.000 1.074 47 L CA 2.113 56.961 54.840 0.014 0.000 0.760 47 L CB -0.558 41.513 42.059 0.020 0.000 0.889 47 L HN 0.303 nan 8.230 nan 0.000 0.433 48 M N -0.899 118.705 119.600 0.006 0.000 2.159 48 M HA -0.095 4.385 4.480 0.001 0.000 0.263 48 M C 2.295 178.590 176.300 -0.008 0.000 1.063 48 M CA 1.716 57.013 55.300 -0.006 0.000 1.110 48 M CB -1.704 30.850 32.600 -0.077 0.000 1.374 48 M HN 0.460 nan 8.290 nan 0.000 0.411 49 A N -0.850 121.961 122.820 -0.015 0.000 2.209 49 A HA 0.053 4.374 4.320 0.001 0.000 0.212 49 A C 2.073 179.659 177.584 0.004 0.000 1.158 49 A CA 0.799 52.829 52.037 -0.012 0.000 0.742 49 A CB -0.481 18.508 19.000 -0.018 0.000 0.790 49 A HN 0.493 nan 8.150 nan 0.000 0.472 50 L N -0.834 120.397 121.223 0.014 0.000 2.781 50 L HA 0.033 4.373 4.340 0.001 0.000 0.245 50 L C 2.033 178.923 176.870 0.033 0.000 1.118 50 L CA 0.213 55.063 54.840 0.018 0.000 0.918 50 L CB 0.358 42.423 42.059 0.010 0.000 1.246 50 L HN 0.265 nan 8.230 nan 0.000 0.526 51 V N -2.440 117.509 119.914 0.058 0.000 2.287 51 V HA -0.249 3.871 4.120 0.001 0.000 0.248 51 V C 2.319 178.456 176.094 0.072 0.000 1.053 51 V CA 1.729 64.079 62.300 0.084 0.000 1.027 51 V CB -1.113 30.803 31.823 0.155 0.000 0.646 51 V HN 0.178 nan 8.190 nan 0.000 0.447 52 V N 0.385 120.341 119.914 0.071 0.000 2.282 52 V HA -0.272 3.849 4.120 0.001 0.000 0.249 52 V C 2.519 178.633 176.094 0.034 0.000 1.057 52 V CA 2.489 64.819 62.300 0.050 0.000 1.032 52 V CB -0.772 31.074 31.823 0.039 0.000 0.645 52 V HN 0.552 nan 8.190 nan 0.000 0.447 53 L N -0.360 120.878 121.223 0.026 0.000 1.970 53 L HA -0.170 4.171 4.340 0.001 0.000 0.212 53 L C 2.272 179.150 176.870 0.015 0.000 1.071 53 L CA 1.935 56.785 54.840 0.017 0.000 0.751 53 L CB -0.575 41.490 42.059 0.010 0.000 0.889 53 L HN 0.191 nan 8.230 nan 0.000 0.432 54 L N -0.890 120.342 121.223 0.015 0.000 2.043 54 L HA -0.289 4.051 4.340 0.001 0.000 0.212 54 L C 2.518 179.394 176.870 0.011 0.000 1.075 54 L CA 1.775 56.618 54.840 0.005 0.000 0.752 54 L CB -0.499 41.565 42.059 0.009 0.000 0.891 54 L HN 0.370 nan 8.230 nan 0.000 0.432 55 I N -1.488 119.100 120.570 0.031 0.000 2.233 55 I HA -0.223 3.948 4.170 0.001 0.000 0.243 55 I C 2.367 178.511 176.117 0.045 0.000 1.093 55 I CA 0.834 62.160 61.300 0.043 0.000 1.380 55 I CB -0.134 37.901 38.000 0.058 0.000 1.067 55 I HN -0.040 nan 8.210 nan 0.000 0.413 56 V N 0.837 120.775 119.914 0.040 0.000 2.283 56 V HA -0.235 3.886 4.120 0.001 0.000 0.243 56 V C 2.649 178.766 176.094 0.040 0.000 1.039 56 V CA 2.013 64.339 62.300 0.043 0.000 1.016 56 V CB -0.913 30.931 31.823 0.035 0.000 0.650 56 V HN 0.466 nan 8.190 nan 0.000 0.449 57 A N 0.375 123.210 122.820 0.026 0.000 1.902 57 A HA -0.080 4.241 4.320 0.001 0.000 0.217 57 A C 2.367 179.958 177.584 0.013 0.000 1.181 57 A CA 1.934 53.983 52.037 0.020 0.000 0.623 57 A CB -1.175 17.828 19.000 0.006 0.000 0.818 57 A HN 0.544 nan 8.150 nan 0.000 0.443 58 G N -0.607 108.189 108.800 -0.005 0.000 2.422 58 G HA2 -0.199 3.761 3.960 0.001 0.000 0.218 58 G HA3 -0.199 3.761 3.960 0.001 0.000 0.218 58 G C 1.445 176.367 174.900 0.036 0.000 1.140 58 G CA 0.906 45.983 45.100 -0.037 0.000 0.775 58 G HN 0.558 nan 8.290 nan 0.000 0.545 59 N N 0.107 118.850 118.700 0.072 0.000 2.368 59 N HA -0.032 4.709 4.740 0.001 0.000 0.176 59 N C 2.298 177.889 175.510 0.135 0.000 1.021 59 N CA 0.535 53.659 53.050 0.124 0.000 0.888 59 N CB 0.142 38.700 38.487 0.119 0.000 0.995 59 N HN 0.116 nan 8.380 nan 0.000 0.437 60 V N 1.698 121.673 119.914 0.103 0.000 2.469 60 V HA -0.189 3.932 4.120 0.001 0.000 0.251 60 V C 2.303 178.477 176.094 0.133 0.000 1.064 60 V CA 1.161 63.521 62.300 0.100 0.000 1.066 60 V CB -0.300 31.566 31.823 0.073 0.000 0.667 60 V HN 0.171 nan 8.190 nan 0.000 0.461 61 L N -0.764 120.548 121.223 0.149 0.000 2.095 61 L HA -0.033 4.307 4.340 0.001 0.000 0.204 61 L C 2.328 179.441 176.870 0.405 0.000 1.080 61 L CA 1.532 56.509 54.840 0.229 0.000 0.759 61 L CB -0.396 41.744 42.059 0.136 0.000 0.914 61 L HN 0.106 nan 8.230 nan 0.000 0.439 62 V N -0.461 119.702 119.914 0.414 0.000 2.295 62 V HA -0.318 3.803 4.120 0.001 0.000 0.246 62 V C 2.426 178.725 176.094 0.343 0.000 1.049 62 V CA 2.041 64.651 62.300 0.516 0.000 1.024 62 V CB -0.356 31.731 31.823 0.440 0.000 0.648 62 V HN 0.342 nan 8.190 nan 0.000 0.447 63 I N 0.132 120.844 120.570 0.236 0.000 2.163 63 I HA -0.289 3.882 4.170 0.001 0.000 0.243 63 I C 2.579 178.771 176.117 0.125 0.000 1.085 63 I CA 1.718 63.113 61.300 0.158 0.000 1.347 63 I CB -0.440 37.633 38.000 0.121 0.000 1.044 63 I HN 0.305 nan 8.210 nan 0.000 0.408 64 A N 0.261 123.163 122.820 0.136 0.000 1.930 64 A HA -0.103 4.217 4.320 0.001 0.000 0.217 64 A C 2.499 180.125 177.584 0.071 0.000 1.175 64 A CA 1.572 53.666 52.037 0.095 0.000 0.627 64 A CB -0.825 18.237 19.000 0.102 0.000 0.815 64 A HN 0.436 nan 8.150 nan 0.000 0.443 65 A N 0.217 123.103 122.820 0.109 0.000 1.883 65 A HA -0.130 4.191 4.320 0.001 0.000 0.217 65 A C 2.063 179.579 177.584 -0.114 0.000 1.186 65 A CA 1.626 53.651 52.037 -0.021 0.000 0.624 65 A CB -0.671 18.291 19.000 -0.063 0.000 0.822 65 A HN 0.491 nan 8.150 nan 0.000 0.444 66 I N -0.366 120.174 120.570 -0.051 0.000 2.567 66 I HA -0.167 4.004 4.170 0.001 0.000 0.257 66 I C 2.261 178.336 176.117 -0.070 0.000 1.184 66 I CA 0.998 62.241 61.300 -0.094 0.000 1.451 66 I CB -0.248 37.753 38.000 0.001 0.000 1.089 66 I HN 0.420 nan 8.210 nan 0.000 0.441 67 G N -1.021 107.760 108.800 -0.031 0.000 3.042 67 G HA2 0.039 4.000 3.960 0.001 0.000 0.212 67 G HA3 0.039 4.000 3.960 0.001 0.000 0.212 67 G C 1.351 176.230 174.900 -0.035 0.000 1.166 67 G CA 0.123 45.208 45.100 -0.025 0.000 0.767 67 G HN 0.268 nan 8.290 nan 0.000 0.546 68 S N 0.111 115.780 115.700 -0.052 0.000 2.612 68 S HA 0.066 4.536 4.470 0.001 0.000 0.193 68 S C 1.091 175.644 174.600 -0.079 0.000 0.898 68 S CA 0.150 58.318 58.200 -0.054 0.000 0.872 68 S CB -0.267 62.905 63.200 -0.047 0.000 0.843 68 S HN 0.221 nan 8.310 nan 0.000 0.611 69 T N 3.829 118.314 114.554 -0.115 0.000 2.708 69 T HA 0.015 4.365 4.350 0.001 0.000 0.257 69 T C 0.801 175.423 174.700 -0.130 0.000 1.002 69 T CA 0.258 62.276 62.100 -0.136 0.000 1.269 69 T CB -0.017 68.728 68.868 -0.205 0.000 0.966 69 T HN 0.300 nan 8.240 nan 0.000 0.534 70 Q N 1.823 121.565 119.800 -0.096 0.000 2.291 70 Q HA -0.116 4.225 4.340 0.001 0.000 0.206 70 Q C 2.437 178.380 176.000 -0.095 0.000 0.976 70 Q CA 0.750 56.502 55.803 -0.085 0.000 0.875 70 Q CB -0.025 28.675 28.738 -0.063 0.000 0.927 70 Q HN 0.523 nan 8.270 nan 0.000 0.450 71 R N 0.656 121.093 120.500 -0.106 0.000 2.285 71 R HA -0.063 4.278 4.340 0.001 0.000 0.213 71 R C 1.067 177.276 176.300 -0.151 0.000 1.068 71 R CA 0.705 56.739 56.100 -0.111 0.000 1.004 71 R CB 0.134 30.370 30.300 -0.105 0.000 0.873 71 R HN 0.308 nan 8.270 nan 0.000 0.467 72 L N 0.693 121.797 121.223 -0.198 0.000 2.728 72 L HA 0.198 4.539 4.340 0.001 0.000 0.238 72 L C 0.073 176.833 176.870 -0.184 0.000 1.143 72 L CA 0.052 54.733 54.840 -0.265 0.000 0.937 72 L CB 0.524 42.312 42.059 -0.452 0.000 1.225 72 L HN 0.111 nan 8.230 nan 0.000 0.507 73 Q N 1.360 121.081 119.800 -0.131 0.000 2.490 73 Q HA 0.186 4.526 4.340 0.001 0.000 0.226 73 Q C -0.129 175.818 176.000 -0.087 0.000 1.132 73 Q CA -0.128 55.615 55.803 -0.100 0.000 0.928 73 Q CB 0.864 29.552 28.738 -0.083 0.000 1.299 73 Q HN 0.192 nan 8.270 nan 0.000 0.528 74 T N -2.244 112.257 114.554 -0.088 0.000 2.901 74 T HA 0.419 4.770 4.350 0.001 0.000 0.293 74 T C 1.023 175.656 174.700 -0.112 0.000 1.084 74 T CA -0.869 61.186 62.100 -0.076 0.000 1.008 74 T CB 0.872 69.708 68.868 -0.054 0.000 1.170 74 T HN 0.382 nan 8.240 nan 0.000 0.509 75 L N 0.639 121.793 121.223 -0.116 0.000 1.997 75 L HA -0.159 4.181 4.340 0.001 0.000 0.216 75 L C 3.073 179.716 176.870 -0.379 0.000 1.074 75 L CA 2.137 56.833 54.840 -0.240 0.000 0.763 75 L CB -1.307 40.681 42.059 -0.118 0.000 0.890 75 L HN 0.853 nan 8.230 nan 0.000 0.434 76 T N -0.319 114.150 114.554 -0.142 0.000 2.685 76 T HA -0.206 4.145 4.350 0.001 0.000 0.268 76 T C 1.655 176.333 174.700 -0.037 0.000 1.034 76 T CA 1.781 63.873 62.100 -0.015 0.000 1.149 76 T CB -0.354 68.560 68.868 0.077 0.000 0.860 76 T HN 0.309 nan 8.240 nan 0.000 0.449 77 N N 0.905 119.568 118.700 -0.060 0.000 2.381 77 N HA 0.078 4.819 4.740 0.001 0.000 0.182 77 N C 1.777 177.267 175.510 -0.034 0.000 1.025 77 N CA 0.466 53.504 53.050 -0.020 0.000 0.888 77 N CB -0.435 38.037 38.487 -0.025 0.000 0.965 77 N HN 0.372 nan 8.380 nan 0.000 0.438 78 L N -0.406 120.728 121.223 -0.148 0.000 2.046 78 L HA -0.122 4.219 4.340 0.001 0.000 0.208 78 L C 1.720 178.595 176.870 0.008 0.000 1.077 78 L CA 0.965 55.725 54.840 -0.133 0.000 0.747 78 L CB -0.352 41.544 42.059 -0.273 0.000 0.896 78 L HN 0.024 nan 8.230 nan 0.000 0.432 79 F N -0.447 119.540 119.950 0.062 0.000 2.134 79 F HA -0.223 4.304 4.527 0.001 0.000 0.299 79 F C 2.443 178.290 175.800 0.079 0.000 1.097 79 F CA 0.635 58.675 58.000 0.067 0.000 1.264 79 F CB -0.844 38.184 39.000 0.047 0.000 1.001 79 F HN -0.033 nan 8.300 nan 0.000 0.479 80 I N -0.015 120.698 120.570 0.240 0.000 2.264 80 I HA -0.274 3.897 4.170 0.001 0.000 0.248 80 I C 2.183 178.413 176.117 0.188 0.000 1.111 80 I CA 1.610 63.018 61.300 0.179 0.000 1.382 80 I CB -1.799 36.243 38.000 0.070 0.000 1.060 80 I HN 0.164 nan 8.210 nan 0.000 0.418 81 T N -0.416 114.238 114.554 0.167 0.000 2.904 81 T HA -0.105 4.245 4.350 0.001 0.000 0.267 81 T C 2.113 176.932 174.700 0.198 0.000 1.059 81 T CA 1.496 63.693 62.100 0.160 0.000 1.137 81 T CB -0.083 68.851 68.868 0.109 0.000 0.879 81 T HN 0.288 nan 8.240 nan 0.000 0.467 82 S N 0.871 116.721 115.700 0.250 0.000 2.368 82 S HA -0.023 4.448 4.470 0.001 0.000 0.224 82 S C 1.942 176.752 174.600 0.350 0.000 1.029 82 S CA 0.463 58.876 58.200 0.355 0.000 0.988 82 S CB -0.386 63.061 63.200 0.412 0.000 0.838 82 S HN 0.227 nan 8.310 nan 0.000 0.462 83 L N 1.832 123.202 121.223 0.246 0.000 2.131 83 L HA 0.182 4.523 4.340 0.001 0.000 0.210 83 L C 2.429 179.427 176.870 0.215 0.000 1.092 83 L CA 1.866 56.819 54.840 0.189 0.000 0.759 83 L CB -1.288 40.869 42.059 0.163 0.000 0.903 83 L HN 0.384 nan 8.230 nan 0.000 0.435 84 A N -2.524 120.431 122.820 0.224 0.000 2.067 84 A HA -0.112 4.208 4.320 0.001 0.000 0.217 84 A C 2.315 180.014 177.584 0.191 0.000 1.156 84 A CA 1.160 53.321 52.037 0.207 0.000 0.683 84 A CB -0.956 18.169 19.000 0.208 0.000 0.808 84 A HN 0.548 nan 8.150 nan 0.000 0.455 85 C N -1.276 118.155 119.300 0.219 0.000 2.505 85 C HA 0.213 4.674 4.460 0.001 0.000 0.279 85 C C 3.226 178.380 174.990 0.273 0.000 1.316 85 C CA 0.398 59.529 59.018 0.189 0.000 1.720 85 C CB -1.068 26.741 27.740 0.115 0.000 2.050 85 C HN 0.711 nan 8.230 nan 0.000 0.493 86 A N 1.148 124.225 122.820 0.429 0.000 1.927 86 A HA -0.271 4.049 4.320 0.001 0.000 0.220 86 A C 1.705 179.430 177.584 0.235 0.000 1.185 86 A CA 2.536 54.807 52.037 0.390 0.000 0.639 86 A CB -0.610 18.515 19.000 0.207 0.000 0.820 86 A HN 0.543 nan 8.150 nan 0.000 0.451 87 D N -0.960 119.561 120.400 0.202 0.000 2.137 87 D HA -0.044 4.596 4.640 0.001 0.000 0.202 87 D C 1.800 178.178 176.300 0.129 0.000 0.970 87 D CA 0.614 54.712 54.000 0.162 0.000 0.837 87 D CB -0.355 40.540 40.800 0.158 0.000 0.981 87 D HN 0.248 nan 8.370 nan 0.000 0.475 88 L N 0.664 121.963 121.223 0.127 0.000 2.013 88 L HA -0.160 4.181 4.340 0.001 0.000 0.212 88 L C 2.261 179.183 176.870 0.087 0.000 1.073 88 L CA 1.329 56.227 54.840 0.097 0.000 0.753 88 L CB -0.639 41.472 42.059 0.087 0.000 0.890 88 L HN -0.075 nan 8.230 nan 0.000 0.432 89 V N -1.505 118.473 119.914 0.107 0.000 2.358 89 V HA -0.256 3.864 4.120 0.001 0.000 0.246 89 V C 2.485 178.625 176.094 0.077 0.000 1.047 89 V CA 1.468 63.826 62.300 0.097 0.000 1.035 89 V CB -0.451 31.449 31.823 0.129 0.000 0.658 89 V HN 0.301 nan 8.190 nan 0.000 0.452 90 V N 1.083 121.043 119.914 0.076 0.000 2.392 90 V HA -0.206 3.915 4.120 0.001 0.000 0.249 90 V C 2.565 178.652 176.094 -0.012 0.000 1.059 90 V CA 2.203 64.514 62.300 0.019 0.000 1.051 90 V CB -1.374 30.485 31.823 0.061 0.000 0.658 90 V HN 0.620 nan 8.190 nan 0.000 0.455 91 G N -1.064 107.755 108.800 0.032 0.000 2.464 91 G HA2 -0.060 3.901 3.960 0.001 0.000 0.217 91 G HA3 -0.060 3.901 3.960 0.001 0.000 0.217 91 G C 1.491 176.412 174.900 0.036 0.000 1.138 91 G CA 0.503 45.621 45.100 0.030 0.000 0.793 91 G HN 0.487 nan 8.290 nan 0.000 0.539 92 L N -1.114 120.140 121.223 0.052 0.000 2.500 92 L HA 0.386 4.726 4.340 0.001 0.000 0.219 92 L C 2.308 179.243 176.870 0.108 0.000 1.057 92 L CA 0.177 55.053 54.840 0.060 0.000 0.854 92 L CB 0.156 42.249 42.059 0.056 0.000 1.078 92 L HN 0.127 nan 8.230 nan 0.000 0.480 93 L N -2.291 119.012 121.223 0.134 0.000 2.519 93 L HA 0.112 4.453 4.340 0.001 0.000 0.194 93 L C 2.178 179.248 176.870 0.334 0.000 1.072 93 L CA 0.029 55.005 54.840 0.227 0.000 0.845 93 L CB -0.203 41.935 42.059 0.131 0.000 1.138 93 L HN -0.140 nan 8.230 nan 0.000 0.487 94 V N -0.121 119.911 119.914 0.197 0.000 2.229 94 V HA -0.216 3.905 4.120 0.001 0.000 0.243 94 V C 2.368 178.597 176.094 0.225 0.000 1.042 94 V CA 1.699 64.133 62.300 0.224 0.000 1.000 94 V CB -0.272 31.470 31.823 -0.135 0.000 0.637 94 V HN 0.135 nan 8.190 nan 0.000 0.446 95 V N 0.555 120.396 119.914 -0.122 0.000 2.295 95 V HA -0.142 3.979 4.120 0.001 0.000 0.246 95 V C 0.106 176.255 176.094 0.091 0.000 1.049 95 V CA 2.526 64.713 62.300 -0.187 0.000 1.024 95 V CB -1.715 29.976 31.823 -0.220 0.000 0.648 95 V HN 0.504 nan 8.190 nan 0.000 0.447 96 P HA -0.141 nan 4.420 nan 0.000 0.215 96 P C 1.580 178.798 177.300 -0.138 0.000 1.157 96 P CA 1.657 64.725 63.100 -0.054 0.000 0.868 96 P CB -0.123 31.473 31.700 -0.173 0.000 0.788 97 F N -0.428 119.452 119.950 -0.117 0.000 2.186 97 F HA -0.003 4.525 4.527 0.001 0.000 0.299 97 F C 2.597 178.285 175.800 -0.187 0.000 1.090 97 F CA 1.601 59.401 58.000 -0.332 0.000 1.307 97 F CB -1.486 37.116 39.000 -0.663 0.000 1.019 97 F HN -0.072 nan 8.300 nan 0.000 0.489 98 G N -0.216 108.725 108.800 0.235 0.000 2.442 98 G HA2 -0.250 3.710 3.960 0.001 0.000 0.219 98 G HA3 -0.250 3.710 3.960 0.001 0.000 0.219 98 G C 1.890 177.114 174.900 0.540 0.000 1.141 98 G CA 0.897 46.277 45.100 0.465 0.000 0.763 98 G HN 0.448 nan 8.290 nan 0.000 0.554 99 A N 0.981 124.083 122.820 0.470 0.000 1.877 99 A HA -0.082 4.239 4.320 0.001 0.000 0.216 99 A C 2.698 180.382 177.584 0.166 0.000 1.186 99 A CA 2.933 55.170 52.037 0.333 0.000 0.620 99 A CB -1.306 17.823 19.000 0.215 0.000 0.822 99 A HN 0.598 nan 8.150 nan 0.000 0.443 100 T N -1.622 112.992 114.554 0.100 0.000 2.759 100 T HA -0.190 4.161 4.350 0.001 0.000 0.269 100 T C 1.740 176.491 174.700 0.086 0.000 1.042 100 T CA 1.645 63.785 62.100 0.068 0.000 1.140 100 T CB -0.502 68.434 68.868 0.113 0.000 0.864 100 T HN 0.254 nan 8.240 nan 0.000 0.455 101 L N 1.320 122.636 121.223 0.155 0.000 2.007 101 L HA 0.134 4.474 4.340 0.001 0.000 0.205 101 L C 2.701 179.703 176.870 0.221 0.000 1.073 101 L CA 1.380 56.350 54.840 0.216 0.000 0.744 101 L CB -0.835 41.426 42.059 0.337 0.000 0.898 101 L HN 0.176 nan 8.230 nan 0.000 0.435 102 V N -1.014 119.068 119.914 0.279 0.000 2.392 102 V HA -0.269 3.852 4.120 0.001 0.000 0.249 102 V C 2.434 178.592 176.094 0.108 0.000 1.059 102 V CA 1.652 64.087 62.300 0.226 0.000 1.051 102 V CB -0.625 31.346 31.823 0.245 0.000 0.658 102 V HN 0.355 nan 8.190 nan 0.000 0.455 103 V N -0.122 119.835 119.914 0.072 0.000 2.256 103 V HA -0.146 3.975 4.120 0.001 0.000 0.240 103 V C 2.551 178.659 176.094 0.024 0.000 1.036 103 V CA 1.977 64.290 62.300 0.022 0.000 1.008 103 V CB -0.686 31.135 31.823 -0.003 0.000 0.648 103 V HN 0.446 nan 8.190 nan 0.000 0.453 104 R N 0.993 121.505 120.500 0.020 0.000 2.211 104 R HA -0.083 4.258 4.340 0.001 0.000 0.240 104 R C 1.589 177.903 176.300 0.024 0.000 1.144 104 R CA 1.352 57.452 56.100 0.000 0.000 0.992 104 R CB -0.895 29.383 30.300 -0.036 0.000 0.869 104 R HN 0.679 nan 8.270 nan 0.000 0.462 105 G N -2.363 106.474 108.800 0.062 0.000 2.179 105 G HA2 -0.255 3.706 3.960 0.001 0.000 0.260 105 G HA3 -0.255 3.706 3.960 0.001 0.000 0.260 105 G C 0.156 175.119 174.900 0.105 0.000 0.977 105 G CA 0.699 45.851 45.100 0.085 0.000 0.641 105 G HN 0.540 nan 8.290 nan 0.000 0.533 106 T N -0.753 113.862 114.554 0.102 0.000 2.889 106 T HA 0.441 4.791 4.350 0.001 0.000 0.315 106 T C -1.279 173.516 174.700 0.158 0.000 1.291 106 T CA -0.532 61.644 62.100 0.127 0.000 1.028 106 T CB 1.558 70.464 68.868 0.064 0.000 1.235 106 T HN 0.451 nan 8.240 nan 0.000 0.491 107 W N 5.086 126.418 121.300 0.052 0.000 2.304 107 W HA 0.345 5.005 4.660 0.001 0.000 0.313 107 W C -0.549 175.967 176.519 -0.005 0.000 1.323 107 W CA -0.388 56.995 57.345 0.063 0.000 1.223 107 W CB 0.376 29.895 29.460 0.099 0.000 1.237 107 W HN 0.626 nan 8.180 nan 0.000 0.535 108 L N 5.834 126.524 121.223 -0.888 0.000 2.693 108 L HA 0.081 4.421 4.340 0.001 0.000 0.235 108 L C 0.544 176.772 176.870 -1.069 0.000 1.127 108 L CA 0.154 54.443 54.840 -0.918 0.000 0.914 108 L CB 0.070 41.469 42.059 -1.101 0.000 1.193 108 L HN 0.511 nan 8.230 nan 0.000 0.502 109 W N 0.194 121.025 121.300 -0.780 0.000 2.870 109 W HA 0.520 5.181 4.660 0.001 0.000 0.358 109 W C 1.028 177.683 176.519 0.227 0.000 1.043 109 W CA 0.099 57.297 57.345 -0.245 0.000 1.692 109 W CB 0.658 29.907 29.460 -0.352 0.000 1.100 109 W HN 0.030 nan 8.180 nan 0.000 0.557 110 G N 0.766 109.878 108.800 0.521 0.000 2.692 110 G HA2 -0.193 3.768 3.960 0.001 0.000 0.686 110 G HA3 -0.193 3.768 3.960 0.001 0.000 0.686 110 G C 0.689 175.910 174.900 0.536 0.000 1.243 110 G CA -0.292 45.090 45.100 0.470 0.000 0.782 110 G HN 0.223 nan 8.290 nan 0.000 0.625 111 S N 0.141 116.049 115.700 0.346 0.000 2.402 111 S HA -0.060 4.411 4.470 0.001 0.000 0.229 111 S C 2.050 176.767 174.600 0.195 0.000 1.021 111 S CA 1.977 60.313 58.200 0.228 0.000 0.974 111 S CB -0.229 63.101 63.200 0.216 0.000 0.800 111 S HN 1.453 nan 8.310 nan 0.000 0.484 112 F N 2.522 122.554 119.950 0.137 0.000 2.113 112 F HA 0.127 4.654 4.527 0.001 0.000 0.297 112 F C 1.935 177.782 175.800 0.078 0.000 1.103 112 F CA 1.102 59.155 58.000 0.089 0.000 1.248 112 F CB -0.420 38.628 39.000 0.080 0.000 0.999 112 F HN 0.114 nan 8.300 nan 0.000 0.475 113 L N -0.477 120.822 121.223 0.127 0.000 2.131 113 L HA -0.265 4.076 4.340 0.001 0.000 0.210 113 L C 2.828 179.693 176.870 -0.008 0.000 1.092 113 L CA 1.206 56.068 54.840 0.038 0.000 0.759 113 L CB -0.857 41.377 42.059 0.292 0.000 0.903 113 L HN 0.494 nan 8.230 nan 0.000 0.435 114 c N 0.562 119.104 118.600 -0.097 0.000 2.429 114 c HA -0.161 4.410 4.570 0.001 0.000 0.277 114 c C 2.529 176.398 174.090 -0.367 0.000 1.262 114 c CA 1.202 57.156 56.329 -0.625 0.000 1.733 114 c CB -0.554 41.429 42.510 -0.879 0.000 2.010 114 c HN 0.534 nan 8.230 nan 0.000 0.483 115 E N -0.012 119.990 120.200 -0.330 0.000 2.158 115 E HA -0.108 4.242 4.350 0.001 0.000 0.191 115 E C 1.924 178.267 176.600 -0.428 0.000 0.982 115 E CA 0.760 56.939 56.400 -0.369 0.000 0.823 115 E CB -0.246 29.313 29.700 -0.236 0.000 0.766 115 E HN 0.575 nan 8.360 nan 0.000 0.468 116 L N 0.329 121.230 121.223 -0.537 0.000 2.056 116 L HA -0.118 4.223 4.340 0.001 0.000 0.207 116 L C 1.990 178.725 176.870 -0.226 0.000 1.078 116 L CA 1.663 56.231 54.840 -0.454 0.000 0.749 116 L CB -0.595 41.106 42.059 -0.597 0.000 0.901 116 L HN 0.253 nan 8.230 nan 0.000 0.433 117 W N 0.397 121.469 121.300 -0.380 0.000 2.335 117 W HA -0.237 4.423 4.660 0.001 0.000 0.311 117 W C 2.353 178.687 176.519 -0.309 0.000 1.213 117 W CA 2.641 59.803 57.345 -0.305 0.000 1.274 117 W CB -0.815 28.478 29.460 -0.280 0.000 1.148 117 W HN 0.104 nan 8.180 nan 0.000 0.498 118 T N 0.050 114.270 114.554 -0.556 0.000 2.788 118 T HA -0.204 4.146 4.350 0.001 0.000 0.268 118 T C 2.011 176.302 174.700 -0.683 0.000 1.044 118 T CA 1.858 63.419 62.100 -0.897 0.000 1.139 118 T CB -0.679 67.585 68.868 -1.007 0.000 0.867 118 T HN 0.120 nan 8.240 nan 0.000 0.454 119 S N 1.224 116.671 115.700 -0.423 0.000 2.359 119 S HA -0.039 4.432 4.470 0.001 0.000 0.222 119 S C 2.012 176.556 174.600 -0.093 0.000 1.038 119 S CA 1.122 59.237 58.200 -0.142 0.000 1.051 119 S CB -0.509 62.752 63.200 0.102 0.000 0.944 119 S HN 0.376 nan 8.310 nan 0.000 0.433 120 L N 1.242 122.429 121.223 -0.061 0.000 2.083 120 L HA -0.139 4.201 4.340 0.001 0.000 0.209 120 L C 2.439 179.199 176.870 -0.184 0.000 1.083 120 L CA 1.284 56.105 54.840 -0.032 0.000 0.752 120 L CB -0.592 41.467 42.059 0.000 0.000 0.899 120 L HN 0.293 nan 8.230 nan 0.000 0.433 121 D N 0.148 120.326 120.400 -0.369 0.000 2.117 121 D HA -0.140 4.500 4.640 0.001 0.000 0.197 121 D C 2.133 178.241 176.300 -0.320 0.000 0.987 121 D CA 1.209 54.977 54.000 -0.386 0.000 0.829 121 D CB 0.161 40.563 40.800 -0.663 0.000 0.961 121 D HN 0.081 nan 8.370 nan 0.000 0.460 122 V N 0.945 120.649 119.914 -0.351 0.000 2.358 122 V HA -0.194 3.926 4.120 0.001 0.000 0.246 122 V C 2.689 178.619 176.094 -0.273 0.000 1.047 122 V CA 1.239 63.373 62.300 -0.276 0.000 1.035 122 V CB -0.593 31.094 31.823 -0.227 0.000 0.658 122 V HN 0.202 nan 8.190 nan 0.000 0.452 123 L N 0.199 121.229 121.223 -0.321 0.000 1.978 123 L HA -0.246 4.095 4.340 0.001 0.000 0.218 123 L C 2.450 179.150 176.870 -0.282 0.000 1.075 123 L CA 2.498 57.123 54.840 -0.358 0.000 0.767 123 L CB -0.924 40.917 42.059 -0.363 0.000 0.890 123 L HN 0.381 nan 8.230 nan 0.000 0.434 124 C N -1.932 117.261 119.300 -0.179 0.000 2.429 124 C HA -0.117 4.344 4.460 0.001 0.000 0.277 124 C C 2.704 177.593 174.990 -0.168 0.000 1.262 124 C CA 0.798 59.743 59.018 -0.121 0.000 1.733 124 C CB -0.885 26.858 27.740 0.006 0.000 2.010 124 C HN 0.523 nan 8.230 nan 0.000 0.483 125 V N 0.869 120.649 119.914 -0.224 0.000 2.287 125 V HA -0.241 3.880 4.120 0.001 0.000 0.248 125 V C 2.483 178.441 176.094 -0.226 0.000 1.053 125 V CA 2.618 64.730 62.300 -0.313 0.000 1.027 125 V CB -1.341 30.112 31.823 -0.617 0.000 0.646 125 V HN 0.598 nan 8.190 nan 0.000 0.447 126 T N 0.599 114.999 114.554 -0.256 0.000 2.674 126 T HA -0.181 4.170 4.350 0.001 0.000 0.265 126 T C 2.100 176.589 174.700 -0.352 0.000 1.039 126 T CA 1.785 63.726 62.100 -0.265 0.000 1.150 126 T CB -0.535 68.177 68.868 -0.260 0.000 0.864 126 T HN 0.576 nan 8.240 nan 0.000 0.427 127 A N 1.337 123.868 122.820 -0.483 0.000 1.940 127 A HA -0.116 4.205 4.320 0.001 0.000 0.219 127 A C 2.614 179.879 177.584 -0.532 0.000 1.176 127 A CA 2.029 53.636 52.037 -0.716 0.000 0.631 127 A CB -0.901 17.262 19.000 -1.395 0.000 0.814 127 A HN 0.440 nan 8.150 nan 0.000 0.446 128 S N -0.490 114.991 115.700 -0.365 0.000 2.343 128 S HA -0.160 4.310 4.470 0.001 0.000 0.219 128 S C 1.881 176.201 174.600 -0.466 0.000 1.033 128 S CA 1.508 59.532 58.200 -0.293 0.000 1.014 128 S CB -0.426 62.734 63.200 -0.067 0.000 0.915 128 S HN 0.574 nan 8.310 nan 0.000 0.435 129 I N 1.987 122.267 120.570 -0.482 0.000 2.394 129 I HA -0.086 4.084 4.170 0.001 0.000 0.251 129 I C 1.961 177.826 176.117 -0.420 0.000 1.136 129 I CA 1.261 62.212 61.300 -0.582 0.000 1.425 129 I CB -0.580 37.223 38.000 -0.328 0.000 1.079 129 I HN 0.254 nan 8.210 nan 0.000 0.425 130 E N -0.409 119.574 120.200 -0.361 0.000 2.047 130 E HA -0.182 4.169 4.350 0.001 0.000 0.191 130 E C 2.040 178.447 176.600 -0.322 0.000 0.987 130 E CA 1.875 58.084 56.400 -0.318 0.000 0.799 130 E CB -0.247 29.269 29.700 -0.306 0.000 0.752 130 E HN 0.443 nan 8.360 nan 0.000 0.449 131 T N 1.605 115.954 114.554 -0.342 0.000 2.759 131 T HA -0.148 4.202 4.350 0.001 0.000 0.269 131 T C 1.878 176.406 174.700 -0.287 0.000 1.042 131 T CA 0.841 62.760 62.100 -0.301 0.000 1.140 131 T CB -0.146 68.589 68.868 -0.221 0.000 0.864 131 T HN 0.089 nan 8.240 nan 0.000 0.455 132 L N 0.022 121.057 121.223 -0.313 0.000 2.093 132 L HA -0.080 4.261 4.340 0.001 0.000 0.208 132 L C 2.897 179.625 176.870 -0.237 0.000 1.085 132 L CA 0.680 55.354 54.840 -0.277 0.000 0.755 132 L CB -0.614 41.208 42.059 -0.395 0.000 0.904 132 L HN 0.369 nan 8.230 nan 0.000 0.435 133 C N -0.721 118.424 119.300 -0.258 0.000 2.413 133 C HA -0.168 4.293 4.460 0.001 0.000 0.276 133 C C 2.840 177.710 174.990 -0.200 0.000 1.236 133 C CA 0.843 59.736 59.018 -0.209 0.000 1.735 133 C CB -0.457 27.158 27.740 -0.209 0.000 2.031 133 C HN 0.342 nan 8.230 nan 0.000 0.474 134 V N 0.765 120.515 119.914 -0.273 0.000 2.343 134 V HA -0.235 3.885 4.120 0.001 0.000 0.247 134 V C 2.090 177.976 176.094 -0.348 0.000 1.051 134 V CA 2.199 64.285 62.300 -0.355 0.000 1.036 134 V CB -0.547 30.939 31.823 -0.561 0.000 0.654 134 V HN 0.539 nan 8.190 nan 0.000 0.451 135 I N 0.290 120.674 120.570 -0.310 0.000 2.208 135 I HA -0.281 3.890 4.170 0.001 0.000 0.245 135 I C 2.619 178.730 176.117 -0.010 0.000 1.097 135 I CA 1.540 62.785 61.300 -0.093 0.000 1.363 135 I CB -0.544 37.452 38.000 -0.006 0.000 1.051 135 I HN 0.308 nan 8.210 nan 0.000 0.413 136 A N 0.914 123.703 122.820 -0.051 0.000 1.873 136 A HA -0.166 4.154 4.320 0.001 0.000 0.215 136 A C 2.287 179.886 177.584 0.025 0.000 1.186 136 A CA 1.489 53.515 52.037 -0.018 0.000 0.616 136 A CB -0.808 18.157 19.000 -0.060 0.000 0.823 136 A HN 0.354 nan 8.150 nan 0.000 0.442 137 I N -0.120 120.448 120.570 -0.004 0.000 2.226 137 I HA -0.263 3.908 4.170 0.001 0.000 0.245 137 I C 2.281 178.490 176.117 0.154 0.000 1.100 137 I CA 1.880 63.214 61.300 0.057 0.000 1.374 137 I CB -0.356 37.644 38.000 0.000 0.000 1.057 137 I HN 0.503 nan 8.210 nan 0.000 0.413 138 D N 0.619 121.099 120.400 0.134 0.000 2.092 138 D HA -0.218 4.423 4.640 0.001 0.000 0.193 138 D C 2.363 178.786 176.300 0.206 0.000 0.994 138 D CA 1.465 55.623 54.000 0.263 0.000 0.828 138 D CB 0.111 41.135 40.800 0.373 0.000 0.963 138 D HN -0.017 nan 8.370 nan 0.000 0.450 139 R N -0.508 120.068 120.500 0.126 0.000 2.070 139 R HA -0.169 4.172 4.340 0.001 0.000 0.233 139 R C 2.390 178.698 176.300 0.012 0.000 1.137 139 R CA 1.352 57.472 56.100 0.032 0.000 0.945 139 R CB -1.592 28.732 30.300 0.040 0.000 0.845 139 R HN 0.449 nan 8.270 nan 0.000 0.430 140 Y N 1.632 121.909 120.300 -0.038 0.000 2.139 140 Y HA -0.228 4.322 4.550 0.001 0.000 0.282 140 Y C 2.117 178.000 175.900 -0.027 0.000 1.179 140 Y CA 1.714 59.787 58.100 -0.045 0.000 1.161 140 Y CB -0.380 38.052 38.460 -0.046 0.000 0.970 140 Y HN -0.027 nan 8.280 nan 0.000 0.511 141 L N -0.560 120.684 121.223 0.035 0.000 2.179 141 L HA -0.066 4.274 4.340 0.001 0.000 0.208 141 L C 2.593 179.414 176.870 -0.081 0.000 1.096 141 L CA 0.800 55.644 54.840 0.008 0.000 0.779 141 L CB -0.757 41.449 42.059 0.244 0.000 0.922 141 L HN 0.311 nan 8.230 nan 0.000 0.443 142 A N -0.752 121.889 122.820 -0.298 0.000 2.239 142 A HA -0.035 4.286 4.320 0.001 0.000 0.209 142 A C 1.947 179.290 177.584 -0.402 0.000 1.171 142 A CA 0.984 52.541 52.037 -0.800 0.000 0.768 142 A CB -0.343 17.936 19.000 -1.201 0.000 0.790 142 A HN 0.449 nan 8.150 nan 0.000 0.478 143 I N -1.079 119.314 120.570 -0.295 0.000 4.240 143 I HA 0.021 4.192 4.170 0.001 0.000 0.331 143 I C 1.341 177.316 176.117 -0.236 0.000 1.381 143 I CA 1.118 62.278 61.300 -0.234 0.000 1.136 143 I CB 0.698 38.573 38.000 -0.208 0.000 1.137 143 I HN 0.413 nan 8.210 nan 0.000 0.411 144 T N -4.715 109.680 114.554 -0.266 0.000 3.080 144 T HA 0.246 4.597 4.350 0.001 0.000 0.280 144 T C 0.516 175.148 174.700 -0.113 0.000 0.926 144 T CA -0.032 61.928 62.100 -0.233 0.000 0.883 144 T CB 0.273 68.887 68.868 -0.424 0.000 1.194 144 T HN 0.018 nan 8.240 nan 0.000 0.541 145 S N 2.178 117.839 115.700 -0.065 0.000 2.686 145 S HA 0.316 4.787 4.470 0.001 0.000 0.223 145 S C -2.256 172.405 174.600 0.101 0.000 0.885 145 S CA -0.667 57.554 58.200 0.036 0.000 1.115 145 S CB 1.204 64.436 63.200 0.054 0.000 1.459 145 S HN 0.208 nan 8.310 nan 0.000 0.444 146 P HA -0.122 nan 4.420 nan 0.000 0.219 146 P C 1.264 178.674 177.300 0.182 0.000 1.146 146 P CA 0.790 63.945 63.100 0.091 0.000 0.808 146 P CB 0.027 31.744 31.700 0.029 0.000 0.779 147 F N 1.739 121.724 119.950 0.058 0.000 2.074 147 F HA -0.030 4.498 4.527 0.001 0.000 0.293 147 F C 2.530 178.369 175.800 0.064 0.000 1.116 147 F CA 1.315 59.346 58.000 0.052 0.000 1.212 147 F CB -0.644 38.371 39.000 0.026 0.000 0.998 147 F HN -0.335 nan 8.300 nan 0.000 0.471 148 R N -1.166 119.394 120.500 0.100 0.000 2.139 148 R HA -0.254 4.087 4.340 0.001 0.000 0.243 148 R C 2.186 178.449 176.300 -0.061 0.000 1.145 148 R CA 1.933 58.021 56.100 -0.019 0.000 0.976 148 R CB -0.977 29.385 30.300 0.103 0.000 0.866 148 R HN 0.494 nan 8.270 nan 0.000 0.449 149 Y N 1.585 121.840 120.300 -0.076 0.000 2.133 149 Y HA -0.233 4.318 4.550 0.001 0.000 0.287 149 Y C 2.408 178.243 175.900 -0.108 0.000 1.134 149 Y CA 1.450 59.511 58.100 -0.065 0.000 1.133 149 Y CB 0.069 38.509 38.460 -0.033 0.000 0.987 149 Y HN -0.039 nan 8.280 nan 0.000 0.502 150 Q N -0.009 119.828 119.800 0.062 0.000 2.226 150 Q HA -0.146 4.195 4.340 0.001 0.000 0.204 150 Q C 2.400 178.262 176.000 -0.230 0.000 0.975 150 Q CA 1.651 57.424 55.803 -0.051 0.000 0.866 150 Q CB -0.577 28.146 28.738 -0.025 0.000 0.915 150 Q HN 0.659 nan 8.270 nan 0.000 0.440 151 S N -0.387 115.097 115.700 -0.361 0.000 2.414 151 S HA 0.033 4.504 4.470 0.001 0.000 0.227 151 S C 2.039 176.496 174.600 -0.239 0.000 1.022 151 S CA 0.401 58.390 58.200 -0.351 0.000 0.958 151 S CB -0.233 62.660 63.200 -0.512 0.000 0.797 151 S HN 0.228 nan 8.310 nan 0.000 0.493 152 L N -0.374 120.702 121.223 -0.246 0.000 2.221 152 L HA 0.375 4.716 4.340 0.001 0.000 0.202 152 L C 1.097 177.831 176.870 -0.228 0.000 1.074 152 L CA 0.203 54.924 54.840 -0.199 0.000 0.795 152 L CB -0.260 41.699 42.059 -0.165 0.000 0.960 152 L HN 0.299 nan 8.230 nan 0.000 0.458 153 M N 1.483 120.861 119.600 -0.371 0.000 2.143 153 M HA 0.172 4.653 4.480 0.001 0.000 0.348 153 M C 0.118 176.273 176.300 -0.242 0.000 1.375 153 M CA -0.017 55.060 55.300 -0.371 0.000 1.124 153 M CB 0.306 32.467 32.600 -0.732 0.000 1.669 153 M HN 0.161 nan 8.290 nan 0.000 0.469 154 T N 1.660 116.124 114.554 -0.150 0.000 2.883 154 T HA 0.594 4.945 4.350 0.001 0.000 0.284 154 T C 0.880 175.525 174.700 -0.091 0.000 1.041 154 T CA -0.924 61.112 62.100 -0.108 0.000 1.007 154 T CB 1.385 70.203 68.868 -0.084 0.000 1.220 154 T HN 0.696 nan 8.240 nan 0.000 0.552 155 R N -0.056 120.396 120.500 -0.079 0.000 2.090 155 R HA 0.108 4.448 4.340 0.001 0.000 0.228 155 R C 2.635 178.905 176.300 -0.050 0.000 1.110 155 R CA 1.063 57.117 56.100 -0.077 0.000 0.973 155 R CB -0.829 29.429 30.300 -0.071 0.000 0.869 155 R HN 0.762 nan 8.270 nan 0.000 0.440 156 A N 1.478 124.275 122.820 -0.039 0.000 1.902 156 A HA -0.171 4.150 4.320 0.001 0.000 0.217 156 A C 2.180 179.758 177.584 -0.010 0.000 1.181 156 A CA 1.193 53.217 52.037 -0.022 0.000 0.623 156 A CB -0.358 18.629 19.000 -0.023 0.000 0.818 156 A HN 0.173 nan 8.150 nan 0.000 0.443 157 R N -0.726 119.763 120.500 -0.019 0.000 2.066 157 R HA -0.056 4.284 4.340 0.001 0.000 0.232 157 R C 2.507 178.831 176.300 0.039 0.000 1.131 157 R CA 1.272 57.370 56.100 -0.002 0.000 0.955 157 R CB -0.426 29.857 30.300 -0.029 0.000 0.851 157 R HN 0.499 nan 8.270 nan 0.000 0.432 158 A N 1.214 124.053 122.820 0.031 0.000 1.908 158 A HA -0.234 4.086 4.320 0.001 0.000 0.218 158 A C 1.899 179.578 177.584 0.158 0.000 1.181 158 A CA 1.650 53.754 52.037 0.111 0.000 0.627 158 A CB -0.349 18.588 19.000 -0.105 0.000 0.818 158 A HN 0.254 nan 8.150 nan 0.000 0.445 159 K N -0.611 119.832 120.400 0.072 0.000 2.057 159 K HA -0.073 4.247 4.320 0.001 0.000 0.207 159 K C 1.886 178.542 176.600 0.094 0.000 1.049 159 K CA 1.338 57.674 56.287 0.081 0.000 0.931 159 K CB -0.415 32.105 32.500 0.033 0.000 0.714 159 K HN 0.291 nan 8.250 nan 0.000 0.440 160 V N 1.876 121.832 119.914 0.071 0.000 2.287 160 V HA -0.283 3.838 4.120 0.001 0.000 0.248 160 V C 2.154 178.301 176.094 0.088 0.000 1.053 160 V CA 1.831 64.170 62.300 0.065 0.000 1.027 160 V CB -0.387 31.461 31.823 0.041 0.000 0.646 160 V HN 0.272 nan 8.190 nan 0.000 0.447 161 I N -0.628 120.008 120.570 0.111 0.000 2.208 161 I HA -0.272 3.898 4.170 0.001 0.000 0.245 161 I C 2.249 178.441 176.117 0.124 0.000 1.097 161 I CA 1.703 63.067 61.300 0.107 0.000 1.363 161 I CB -0.383 37.698 38.000 0.135 0.000 1.051 161 I HN 0.234 nan 8.210 nan 0.000 0.413 162 I N 0.086 120.783 120.570 0.213 0.000 2.163 162 I HA -0.373 3.797 4.170 0.001 0.000 0.243 162 I C 2.555 178.856 176.117 0.306 0.000 1.085 162 I CA 1.485 62.948 61.300 0.271 0.000 1.347 162 I CB -0.370 37.819 38.000 0.315 0.000 1.044 162 I HN 0.383 nan 8.210 nan 0.000 0.408 163 C N -0.170 119.260 119.300 0.217 0.000 2.457 163 C HA -0.110 4.350 4.460 0.001 0.000 0.278 163 C C 2.947 178.036 174.990 0.165 0.000 1.309 163 C CA 1.150 60.287 59.018 0.198 0.000 1.735 163 C CB -1.139 26.665 27.740 0.107 0.000 1.992 163 C HN 0.509 nan 8.230 nan 0.000 0.493 164 T N 1.101 115.718 114.554 0.105 0.000 2.684 164 T HA -0.167 4.183 4.350 0.001 0.000 0.267 164 T C 1.873 176.595 174.700 0.038 0.000 1.036 164 T CA 1.706 63.842 62.100 0.059 0.000 1.148 164 T CB -0.367 68.520 68.868 0.032 0.000 0.863 164 T HN 0.358 nan 8.240 nan 0.000 0.436 165 V N -0.346 119.581 119.914 0.021 0.000 2.295 165 V HA -0.176 3.945 4.120 0.001 0.000 0.246 165 V C 2.101 178.130 176.094 -0.108 0.000 1.049 165 V CA 1.528 63.777 62.300 -0.084 0.000 1.024 165 V CB -0.641 31.085 31.823 -0.161 0.000 0.648 165 V HN 0.601 nan 8.190 nan 0.000 0.447 166 W N -0.182 121.093 121.300 -0.041 0.000 2.388 166 W HA -0.063 4.597 4.660 0.001 0.000 0.294 166 W C 2.567 179.059 176.519 -0.046 0.000 1.212 166 W CA 1.541 58.859 57.345 -0.044 0.000 1.271 166 W CB -0.588 28.863 29.460 -0.015 0.000 1.126 166 W HN 0.199 nan 8.180 nan 0.000 0.535 167 A N 0.526 123.458 122.820 0.188 0.000 1.851 167 A HA -0.223 4.097 4.320 0.001 0.000 0.216 167 A C 1.861 179.466 177.584 0.036 0.000 1.195 167 A CA 2.004 54.105 52.037 0.107 0.000 0.622 167 A CB -1.131 17.919 19.000 0.083 0.000 0.831 167 A HN 0.255 nan 8.150 nan 0.000 0.444 168 I N 0.078 120.646 120.570 -0.003 0.000 2.248 168 I HA -0.277 3.894 4.170 0.001 0.000 0.248 168 I C 2.655 178.720 176.117 -0.088 0.000 1.107 168 I CA 1.519 62.792 61.300 -0.044 0.000 1.373 168 I CB -0.311 37.650 38.000 -0.064 0.000 1.055 168 I HN 0.258 nan 8.210 nan 0.000 0.418 169 S N 0.665 116.287 115.700 -0.130 0.000 2.355 169 S HA -0.121 4.349 4.470 0.001 0.000 0.222 169 S C 2.301 176.757 174.600 -0.240 0.000 1.031 169 S CA 1.267 59.338 58.200 -0.216 0.000 0.993 169 S CB -0.359 62.639 63.200 -0.337 0.000 0.859 169 S HN 0.551 nan 8.310 nan 0.000 0.453 170 A N 1.585 124.293 122.820 -0.187 0.000 1.902 170 A HA -0.070 4.251 4.320 0.001 0.000 0.217 170 A C 2.086 179.619 177.584 -0.084 0.000 1.181 170 A CA 1.349 53.229 52.037 -0.262 0.000 0.623 170 A CB -0.826 18.228 19.000 0.089 0.000 0.818 170 A HN 0.385 nan 8.150 nan 0.000 0.443 171 L N 0.458 121.667 121.223 -0.025 0.000 1.978 171 L HA -0.204 4.136 4.340 0.001 0.000 0.218 171 L C 2.456 179.303 176.870 -0.038 0.000 1.075 171 L CA 2.849 57.681 54.840 -0.013 0.000 0.767 171 L CB -0.603 41.450 42.059 -0.011 0.000 0.890 171 L HN 0.500 nan 8.230 nan 0.000 0.434 172 V N -2.946 116.932 119.914 -0.060 0.000 3.573 172 V HA 0.087 4.208 4.120 0.001 0.000 0.270 172 V C 1.710 177.780 176.094 -0.040 0.000 1.221 172 V CA 1.249 63.527 62.300 -0.036 0.000 1.163 172 V CB -0.593 31.204 31.823 -0.043 0.000 0.847 172 V HN 0.673 nan 8.190 nan 0.000 0.468 173 S N -1.178 114.451 115.700 -0.118 0.000 3.039 173 S HA 0.253 4.723 4.470 0.001 0.000 0.251 173 S C 1.645 176.191 174.600 -0.090 0.000 1.064 173 S CA 0.477 58.585 58.200 -0.154 0.000 0.822 173 S CB -0.725 62.273 63.200 -0.337 0.000 0.802 173 S HN 0.431 nan 8.310 nan 0.000 0.519 174 F N 1.957 121.866 119.950 -0.067 0.000 2.113 174 F HA 0.125 4.653 4.527 0.001 0.000 0.297 174 F C 2.392 178.125 175.800 -0.112 0.000 1.103 174 F CA 0.917 58.861 58.000 -0.093 0.000 1.248 174 F CB -0.230 38.729 39.000 -0.069 0.000 0.999 174 F HN 0.153 nan 8.300 nan 0.000 0.475 175 L N -0.200 121.073 121.223 0.083 0.000 2.056 175 L HA -0.126 4.215 4.340 0.001 0.000 0.207 175 L C -0.693 176.028 176.870 -0.248 0.000 1.078 175 L CA 1.249 56.042 54.840 -0.077 0.000 0.749 175 L CB -1.565 40.432 42.059 -0.105 0.000 0.901 175 L HN 0.026 nan 8.230 nan 0.000 0.433 176 P HA -0.136 nan 4.420 nan 0.000 0.221 176 P C 1.759 179.056 177.300 -0.005 0.000 1.150 176 P CA 1.219 64.176 63.100 -0.239 0.000 0.800 176 P CB 0.088 31.905 31.700 0.195 0.000 0.787 177 I N -0.553 120.029 120.570 0.020 0.000 2.286 177 I HA -0.177 3.994 4.170 0.001 0.000 0.245 177 I C 2.235 178.310 176.117 -0.070 0.000 1.104 177 I CA 1.569 62.875 61.300 0.010 0.000 1.397 177 I CB -0.758 37.154 38.000 -0.147 0.000 1.072 177 I HN 0.034 nan 8.210 nan 0.000 0.417 178 M N -0.613 118.916 119.600 -0.118 0.000 2.374 178 M HA -0.104 4.377 4.480 0.001 0.000 0.264 178 M C 1.749 177.953 176.300 -0.161 0.000 1.067 178 M CA 1.724 56.931 55.300 -0.154 0.000 1.103 178 M CB -0.598 31.954 32.600 -0.080 0.000 1.402 178 M HN 0.124 nan 8.290 nan 0.000 0.444 179 M N -0.169 119.336 119.600 -0.157 0.000 2.431 179 M HA 0.170 4.651 4.480 0.001 0.000 0.237 179 M C -0.294 176.179 176.300 0.288 0.000 1.130 179 M CA 0.161 55.463 55.300 0.004 0.000 1.002 179 M CB -0.390 31.997 32.600 -0.355 0.000 1.524 179 M HN 0.336 nan 8.290 nan 0.000 0.482 180 H N -3.179 115.967 119.070 0.127 0.000 2.861 180 H HA -0.215 4.342 4.556 0.001 0.000 0.289 180 H C 0.147 175.497 175.328 0.036 0.000 1.176 180 H CA 0.668 56.723 56.048 0.012 0.000 1.146 180 H CB -1.823 27.870 29.762 -0.115 0.000 1.330 180 H HN 0.573 nan 8.280 nan 0.000 0.379 181 W N 1.020 122.354 121.300 0.056 0.000 2.525 181 W HA -0.108 4.552 4.660 0.001 0.000 0.259 181 W C 2.217 178.690 176.519 -0.077 0.000 1.253 181 W CA 1.107 58.473 57.345 0.036 0.000 1.262 181 W CB -0.796 28.760 29.460 0.160 0.000 1.122 181 W HN 0.629 nan 8.180 nan 0.000 0.607 182 W N 0.658 121.847 121.300 -0.185 0.000 2.770 182 W HA 0.193 4.854 4.660 0.002 0.000 0.256 182 W C 0.402 176.768 176.519 -0.254 0.000 1.291 182 W CA -0.248 56.704 57.345 -0.656 0.000 1.396 182 W CB -1.184 27.699 29.460 -0.962 0.000 1.114 182 W HN -0.266 nan 8.180 nan 0.000 0.637 183 R N 2.124 122.111 120.500 -0.856 0.000 2.590 183 R HA 0.063 4.404 4.340 0.001 0.000 0.274 183 R C -0.353 175.822 176.300 -0.208 0.000 1.061 183 R CA -0.004 55.615 56.100 -0.800 0.000 1.081 183 R CB 0.502 30.168 30.300 -1.056 0.000 0.984 183 R HN -0.173 nan 8.270 nan 0.000 0.448 184 D N 0.354 120.765 120.400 0.017 0.000 2.437 184 D HA 0.082 4.722 4.640 0.001 0.000 0.259 184 D C 0.614 176.946 176.300 0.052 0.000 1.118 184 D CA -0.327 53.694 54.000 0.035 0.000 1.017 184 D CB 1.152 41.972 40.800 0.033 0.000 1.120 184 D HN 0.385 nan 8.370 nan 0.000 0.541 185 E N -0.166 120.038 120.200 0.008 0.000 2.307 185 E HA 0.018 4.369 4.350 0.001 0.000 0.195 185 E C -0.283 176.306 176.600 -0.018 0.000 0.975 185 E CA 0.122 56.522 56.400 -0.000 0.000 0.878 185 E CB -0.038 29.655 29.700 -0.013 0.000 0.845 185 E HN 0.439 nan 8.360 nan 0.000 0.488 186 D N 2.696 123.077 120.400 -0.031 0.000 2.629 186 D HA -0.083 4.558 4.640 0.001 0.000 0.228 186 D C -1.561 174.697 176.300 -0.070 0.000 1.127 186 D CA -0.686 53.286 54.000 -0.046 0.000 0.855 186 D CB 0.392 41.164 40.800 -0.047 0.000 1.180 186 D HN -0.040 nan 8.370 nan 0.000 0.484 187 P HA -0.158 nan 4.420 nan 0.000 0.216 187 P C 1.315 178.567 177.300 -0.080 0.000 1.150 187 P CA 1.147 64.215 63.100 -0.053 0.000 0.837 187 P CB 0.305 31.987 31.700 -0.030 0.000 0.786 188 Q N -0.135 119.620 119.800 -0.076 0.000 2.002 188 Q HA -0.171 4.169 4.340 0.001 0.000 0.204 188 Q C 2.322 178.224 176.000 -0.164 0.000 0.988 188 Q CA 2.094 57.847 55.803 -0.084 0.000 0.843 188 Q CB -1.426 27.279 28.738 -0.054 0.000 0.908 188 Q HN 0.198 nan 8.270 nan 0.000 0.420 189 A N 1.301 123.986 122.820 -0.225 0.000 1.892 189 A HA -0.191 4.130 4.320 0.001 0.000 0.218 189 A C 2.304 179.387 177.584 -0.835 0.000 1.188 189 A CA 1.481 53.225 52.037 -0.489 0.000 0.631 189 A CB -0.902 17.869 19.000 -0.381 0.000 0.822 189 A HN 0.325 nan 8.150 nan 0.000 0.447 190 L N -0.860 120.099 121.223 -0.441 0.000 2.046 190 L HA -0.225 4.116 4.340 0.001 0.000 0.208 190 L C 2.589 179.373 176.870 -0.143 0.000 1.077 190 L CA 1.891 56.585 54.840 -0.242 0.000 0.747 190 L CB -0.524 41.498 42.059 -0.061 0.000 0.896 190 L HN 0.435 nan 8.230 nan 0.000 0.432 191 K N -0.913 119.415 120.400 -0.119 0.000 2.097 191 K HA -0.189 4.132 4.320 0.001 0.000 0.205 191 K C 2.199 178.782 176.600 -0.028 0.000 1.050 191 K CA 1.404 57.664 56.287 -0.044 0.000 0.938 191 K CB -0.458 32.026 32.500 -0.026 0.000 0.718 191 K HN 0.342 nan 8.250 nan 0.000 0.442 192 c N 0.751 119.286 118.600 -0.108 0.000 2.422 192 c HA -0.104 4.467 4.570 0.001 0.000 0.279 192 c C 2.311 176.474 174.090 0.122 0.000 1.305 192 c CA 0.412 56.725 56.329 -0.027 0.000 1.757 192 c CB -0.918 41.549 42.510 -0.072 0.000 1.962 192 c HN 0.402 nan 8.230 nan 0.000 0.499 193 Y N 1.695 122.051 120.300 0.095 0.000 2.314 193 Y HA -0.068 4.482 4.550 0.000 0.000 0.293 193 Y C 2.604 178.561 175.900 0.095 0.000 1.129 193 Y CA 1.234 59.396 58.100 0.103 0.000 1.201 193 Y CB -1.170 37.318 38.460 0.047 0.000 0.999 193 Y HN 0.584 nan 8.280 nan 0.000 0.541 194 Q N -0.322 119.601 119.800 0.205 0.000 2.062 194 Q HA -0.074 4.267 4.340 0.001 0.000 0.196 194 Q C 0.297 176.380 176.000 0.139 0.000 0.967 194 Q CA 0.853 56.744 55.803 0.147 0.000 0.832 194 Q CB -0.405 28.391 28.738 0.098 0.000 0.899 194 Q HN 0.134 nan 8.270 nan 0.000 0.442 195 D N 2.499 122.975 120.400 0.128 0.000 2.412 195 D HA 0.033 4.673 4.640 0.001 0.000 0.257 195 D C -1.773 174.630 176.300 0.171 0.000 1.217 195 D CA -1.837 52.241 54.000 0.130 0.000 0.897 195 D CB 1.438 42.306 40.800 0.112 0.000 1.132 195 D HN -0.006 nan 8.370 nan 0.000 0.493 196 P HA 0.093 nan 4.420 nan 0.000 0.227 196 P C 1.152 178.638 177.300 0.310 0.000 1.161 196 P CA 0.342 63.583 63.100 0.234 0.000 0.788 196 P CB 0.348 32.177 31.700 0.215 0.000 0.822 197 G N -1.100 107.844 108.800 0.239 0.000 2.848 197 G HA2 -0.084 3.877 3.960 0.001 0.000 0.208 197 G HA3 -0.084 3.877 3.960 0.001 0.000 0.208 197 G C 0.006 175.072 174.900 0.277 0.000 1.152 197 G CA 0.074 45.325 45.100 0.252 0.000 0.789 197 G HN 0.397 nan 8.290 nan 0.000 0.531 198 c N 0.069 118.811 118.600 0.237 0.000 2.298 198 c HA 0.633 5.204 4.570 0.001 0.000 0.323 198 c C 0.530 174.723 174.090 0.172 0.000 1.284 198 c CA -1.114 55.339 56.329 0.206 0.000 1.577 198 c CB 0.072 42.675 42.510 0.154 0.000 2.249 198 c HN 0.178 nan 8.230 nan 0.000 0.497 199 c N 6.678 125.372 118.600 0.157 0.000 2.808 199 c HA 0.414 4.985 4.570 0.001 0.000 0.261 199 c C -0.268 173.910 174.090 0.147 0.000 1.574 199 c CA -0.498 55.833 56.329 0.005 0.000 1.611 199 c CB -1.851 40.436 42.510 -0.371 0.000 2.726 199 c HN 0.922 nan 8.230 nan 0.000 0.528 200 D N 0.918 121.436 120.400 0.195 0.000 2.210 200 D HA 0.193 4.834 4.640 0.001 0.000 0.249 200 D C -0.259 176.228 176.300 0.312 0.000 1.062 200 D CA -0.230 53.900 54.000 0.216 0.000 0.891 200 D CB 0.778 41.672 40.800 0.156 0.000 1.186 200 D HN 0.297 nan 8.370 nan 0.000 0.432 201 F N 2.606 122.586 119.950 0.051 0.000 2.606 201 F HA 0.158 4.686 4.527 0.001 0.000 0.347 201 F C -0.485 175.398 175.800 0.139 0.000 1.207 201 F CA -1.128 56.892 58.000 0.034 0.000 1.306 201 F CB -0.296 38.655 39.000 -0.083 0.000 1.657 201 F HN -0.057 nan 8.300 nan 0.000 0.606 202 V N 3.391 123.460 119.914 0.259 0.000 2.405 202 V HA 0.307 4.428 4.120 0.001 0.000 0.264 202 V C 0.495 176.704 176.094 0.192 0.000 1.048 202 V CA -0.081 62.301 62.300 0.136 0.000 0.966 202 V CB 0.306 32.181 31.823 0.087 0.000 1.015 202 V HN 0.645 nan 8.190 nan 0.000 0.477 203 T N 1.515 116.089 114.554 0.032 0.000 2.926 203 T HA 0.557 4.907 4.350 0.001 0.000 0.289 203 T C -0.276 174.469 174.700 0.075 0.000 1.054 203 T CA -0.995 61.143 62.100 0.063 0.000 1.015 203 T CB 1.755 70.586 68.868 -0.062 0.000 1.167 203 T HN 0.687 nan 8.240 nan 0.000 0.526 204 N N 0.260 119.016 118.700 0.092 0.000 2.467 204 N HA 0.280 5.021 4.740 0.001 0.000 0.262 204 N C 1.057 176.639 175.510 0.120 0.000 1.234 204 N CA -0.915 52.185 53.050 0.083 0.000 0.952 204 N CB 0.719 39.239 38.487 0.055 0.000 1.158 204 N HN 0.650 nan 8.380 nan 0.000 0.463 205 R N 0.558 121.102 120.500 0.074 0.000 2.081 205 R HA -0.147 4.193 4.340 0.001 0.000 0.235 205 R C 1.994 178.342 176.300 0.081 0.000 1.131 205 R CA 1.471 57.614 56.100 0.071 0.000 0.960 205 R CB -0.809 29.507 30.300 0.026 0.000 0.856 205 R HN 0.758 nan 8.270 nan 0.000 0.436 206 A N 1.181 124.045 122.820 0.073 0.000 1.859 206 A HA -0.273 4.047 4.320 0.001 0.000 0.217 206 A C 2.077 179.731 177.584 0.117 0.000 1.198 206 A CA 1.658 53.736 52.037 0.070 0.000 0.629 206 A CB -0.997 18.030 19.000 0.046 0.000 0.830 206 A HN 0.482 nan 8.150 nan 0.000 0.446 207 Y N 0.560 120.904 120.300 0.073 0.000 2.128 207 Y HA -0.132 4.419 4.550 0.001 0.000 0.284 207 Y C 2.692 178.663 175.900 0.118 0.000 1.154 207 Y CA 1.648 59.824 58.100 0.126 0.000 1.149 207 Y CB -0.639 37.923 38.460 0.171 0.000 0.976 207 Y HN 0.327 nan 8.280 nan 0.000 0.505 208 A N 0.504 123.408 122.820 0.139 0.000 1.892 208 A HA -0.217 4.104 4.320 0.001 0.000 0.218 208 A C 2.329 179.925 177.584 0.020 0.000 1.188 208 A CA 2.244 54.318 52.037 0.061 0.000 0.631 208 A CB -1.185 17.888 19.000 0.122 0.000 0.822 208 A HN 0.613 nan 8.150 nan 0.000 0.447 209 I N -0.699 119.902 120.570 0.051 0.000 2.233 209 I HA -0.217 3.954 4.170 0.001 0.000 0.243 209 I C 2.989 179.128 176.117 0.037 0.000 1.093 209 I CA 0.960 62.305 61.300 0.076 0.000 1.380 209 I CB -0.334 37.713 38.000 0.079 0.000 1.067 209 I HN 0.363 nan 8.210 nan 0.000 0.413 210 A N 0.703 123.512 122.820 -0.017 0.000 1.877 210 A HA -0.228 4.092 4.320 0.001 0.000 0.216 210 A C 2.491 180.031 177.584 -0.075 0.000 1.186 210 A CA 2.189 54.211 52.037 -0.025 0.000 0.620 210 A CB -0.930 18.070 19.000 0.000 0.000 0.822 210 A HN 0.512 nan 8.150 nan 0.000 0.443 211 S N -0.444 115.105 115.700 -0.251 0.000 2.419 211 S HA -0.105 4.366 4.470 0.001 0.000 0.233 211 S C 1.947 176.510 174.600 -0.063 0.000 1.016 211 S CA 1.691 59.735 58.200 -0.260 0.000 0.974 211 S CB -0.528 62.269 63.200 -0.672 0.000 0.786 211 S HN 0.431 nan 8.310 nan 0.000 0.492 212 S N 1.758 117.473 115.700 0.025 0.000 2.377 212 S HA 0.220 4.691 4.470 0.001 0.000 0.223 212 S C 1.761 176.453 174.600 0.154 0.000 1.030 212 S CA 0.994 59.283 58.200 0.148 0.000 0.970 212 S CB -0.465 62.930 63.200 0.326 0.000 0.830 212 S HN 0.498 nan 8.310 nan 0.000 0.473 213 I N 1.042 121.722 120.570 0.183 0.000 2.264 213 I HA -0.179 3.991 4.170 0.001 0.000 0.248 213 I C 1.937 178.087 176.117 0.054 0.000 1.111 213 I CA 1.317 62.719 61.300 0.169 0.000 1.382 213 I CB -0.194 37.856 38.000 0.083 0.000 1.060 213 I HN 0.243 nan 8.210 nan 0.000 0.418 214 I N -0.768 119.807 120.570 0.007 0.000 2.480 214 I HA -0.158 4.013 4.170 0.001 0.000 0.251 214 I C 2.335 178.408 176.117 -0.075 0.000 1.124 214 I CA 0.882 62.163 61.300 -0.032 0.000 1.444 214 I CB 0.038 38.027 38.000 -0.018 0.000 1.098 214 I HN 0.032 nan 8.210 nan 0.000 0.428 215 S N -0.423 115.227 115.700 -0.082 0.000 2.458 215 S HA 0.052 4.522 4.470 0.001 0.000 0.223 215 S C 1.322 175.816 174.600 -0.176 0.000 1.019 215 S CA 0.804 58.932 58.200 -0.120 0.000 0.937 215 S CB 0.159 63.310 63.200 -0.081 0.000 0.788 215 S HN 0.398 nan 8.310 nan 0.000 0.511 216 F N -0.357 119.326 119.950 -0.445 0.000 2.362 216 F HA 0.324 4.852 4.527 0.001 0.000 0.264 216 F C 1.470 176.976 175.800 -0.489 0.000 0.905 216 F CA -0.216 57.369 58.000 -0.692 0.000 1.142 216 F CB -0.390 37.647 39.000 -1.606 0.000 1.250 216 F HN 0.019 nan 8.300 nan 0.000 0.771 217 Y N 0.872 121.011 120.300 -0.269 0.000 2.145 217 Y HA -0.198 4.352 4.550 0.001 0.000 0.286 217 Y C 2.379 178.129 175.900 -0.249 0.000 1.145 217 Y CA 2.072 60.022 58.100 -0.250 0.000 1.148 217 Y CB -0.477 37.949 38.460 -0.056 0.000 0.981 217 Y HN 0.083 nan 8.280 nan 0.000 0.507 218 I N -0.142 120.400 120.570 -0.046 0.000 2.113 218 I HA -0.214 3.956 4.170 0.001 0.000 0.238 218 I C -0.682 175.345 176.117 -0.149 0.000 1.070 218 I CA 1.048 62.299 61.300 -0.082 0.000 1.332 218 I CB -1.478 36.484 38.000 -0.064 0.000 1.044 218 I HN 0.121 nan 8.210 nan 0.000 0.402 219 P HA -0.194 nan 4.420 nan 0.000 0.216 219 P C 1.808 178.946 177.300 -0.270 0.000 1.150 219 P CA 1.271 64.230 63.100 -0.234 0.000 0.843 219 P CB 0.011 31.546 31.700 -0.276 0.000 0.787 220 L N -0.792 120.201 121.223 -0.383 0.000 1.970 220 L HA -0.174 4.166 4.340 0.001 0.000 0.212 220 L C 2.377 179.138 176.870 -0.181 0.000 1.071 220 L CA 1.823 56.443 54.840 -0.367 0.000 0.751 220 L CB -1.406 40.284 42.059 -0.616 0.000 0.889 220 L HN -0.157 nan 8.230 nan 0.000 0.432 221 L N -1.027 120.119 121.223 -0.129 0.000 2.051 221 L HA -0.302 4.038 4.340 0.001 0.000 0.214 221 L C 2.459 179.313 176.870 -0.028 0.000 1.076 221 L CA 1.689 56.493 54.840 -0.059 0.000 0.758 221 L CB -0.584 41.441 42.059 -0.057 0.000 0.890 221 L HN 0.326 nan 8.230 nan 0.000 0.433 222 I N -1.001 119.535 120.570 -0.056 0.000 2.163 222 I HA -0.343 3.827 4.170 0.001 0.000 0.240 222 I C 2.663 178.772 176.117 -0.012 0.000 1.081 222 I CA 1.440 62.732 61.300 -0.014 0.000 1.353 222 I CB -0.229 37.735 38.000 -0.060 0.000 1.054 222 I HN 0.296 nan 8.210 nan 0.000 0.407 223 M N 0.575 120.126 119.600 -0.082 0.000 2.106 223 M HA -0.275 4.206 4.480 0.001 0.000 0.259 223 M C 2.295 178.558 176.300 -0.062 0.000 1.068 223 M CA 2.109 57.351 55.300 -0.096 0.000 1.100 223 M CB -0.138 32.374 32.600 -0.146 0.000 1.351 223 M HN 0.177 nan 8.290 nan 0.000 0.404 224 I N -0.550 120.001 120.570 -0.033 0.000 2.193 224 I HA -0.284 3.886 4.170 0.001 0.000 0.240 224 I C 2.205 178.329 176.117 0.013 0.000 1.084 224 I CA 1.185 62.478 61.300 -0.012 0.000 1.365 224 I CB -0.488 37.514 38.000 0.003 0.000 1.064 224 I HN 0.275 nan 8.210 nan 0.000 0.410 225 F N 1.047 120.945 119.950 -0.086 0.000 2.154 225 F HA -0.245 4.283 4.527 0.001 0.000 0.301 225 F C 2.236 177.970 175.800 -0.109 0.000 1.087 225 F CA 1.649 59.596 58.000 -0.088 0.000 1.274 225 F CB -0.448 38.496 39.000 -0.093 0.000 1.009 225 F HN -0.185 nan 8.300 nan 0.000 0.485 226 V N 0.281 120.056 119.914 -0.233 0.000 2.323 226 V HA -0.214 3.907 4.120 0.001 0.000 0.244 226 V C 2.757 178.702 176.094 -0.249 0.000 1.041 226 V CA 1.655 63.740 62.300 -0.358 0.000 1.025 226 V CB -1.439 30.258 31.823 -0.211 0.000 0.656 226 V HN 0.460 nan 8.190 nan 0.000 0.451 227 A N -0.341 122.398 122.820 -0.134 0.000 1.972 227 A HA -0.144 4.176 4.320 0.001 0.000 0.219 227 A C 2.209 179.763 177.584 -0.051 0.000 1.169 227 A CA 1.603 53.602 52.037 -0.065 0.000 0.635 227 A CB -0.503 18.471 19.000 -0.043 0.000 0.810 227 A HN 0.501 nan 8.150 nan 0.000 0.446 228 L N -1.208 119.950 121.223 -0.108 0.000 2.093 228 L HA -0.159 4.181 4.340 0.001 0.000 0.208 228 L C 2.862 179.698 176.870 -0.057 0.000 1.085 228 L CA 0.922 55.715 54.840 -0.080 0.000 0.755 228 L CB -0.508 41.492 42.059 -0.098 0.000 0.904 228 L HN 0.306 nan 8.230 nan 0.000 0.435 229 R N -0.100 120.273 120.500 -0.212 0.000 2.073 229 R HA -0.106 4.235 4.340 0.001 0.000 0.234 229 R C 2.229 178.553 176.300 0.041 0.000 1.134 229 R CA 1.080 57.093 56.100 -0.146 0.000 0.952 229 R CB -1.096 28.991 30.300 -0.355 0.000 0.850 229 R HN 0.219 nan 8.270 nan 0.000 0.433 230 V N 0.679 120.632 119.914 0.064 0.000 2.392 230 V HA -0.281 3.840 4.120 0.001 0.000 0.249 230 V C 2.136 178.257 176.094 0.045 0.000 1.059 230 V CA 1.794 64.154 62.300 0.100 0.000 1.051 230 V CB -0.723 31.149 31.823 0.082 0.000 0.658 230 V HN 0.250 nan 8.190 nan 0.000 0.455 231 Y N 1.234 121.500 120.300 -0.057 0.000 2.145 231 Y HA -0.237 4.313 4.550 0.001 0.000 0.286 231 Y C 2.763 178.634 175.900 -0.049 0.000 1.145 231 Y CA 1.741 59.802 58.100 -0.064 0.000 1.148 231 Y CB -0.147 38.282 38.460 -0.051 0.000 0.981 231 Y HN 0.052 nan 8.280 nan 0.000 0.507 232 R N 0.708 121.265 120.500 0.095 0.000 2.083 232 R HA -0.162 4.179 4.340 0.001 0.000 0.237 232 R C 2.048 178.305 176.300 -0.071 0.000 1.137 232 R CA 1.594 57.697 56.100 0.006 0.000 0.951 232 R CB -0.965 29.370 30.300 0.057 0.000 0.851 232 R HN 0.472 nan 8.270 nan 0.000 0.434 233 E N 0.559 120.736 120.200 -0.038 0.000 2.077 233 E HA -0.095 4.255 4.350 0.001 0.000 0.193 233 E C 1.884 178.427 176.600 -0.095 0.000 0.989 233 E CA 1.376 57.745 56.400 -0.052 0.000 0.800 233 E CB -0.166 29.511 29.700 -0.038 0.000 0.746 233 E HN 0.306 nan 8.360 nan 0.000 0.452 234 A N 1.316 124.032 122.820 -0.174 0.000 2.015 234 A HA -0.165 4.156 4.320 0.001 0.000 0.219 234 A C 2.087 179.585 177.584 -0.142 0.000 1.163 234 A CA 1.422 53.295 52.037 -0.273 0.000 0.646 234 A CB -0.219 18.424 19.000 -0.595 0.000 0.806 234 A HN 0.097 nan 8.150 nan 0.000 0.448 235 K N -0.155 120.104 120.400 -0.235 0.000 1.992 235 K HA -0.104 4.216 4.320 0.001 0.000 0.210 235 K C 1.356 177.916 176.600 -0.067 0.000 1.036 235 K CA 1.212 57.385 56.287 -0.191 0.000 0.946 235 K CB -0.230 32.067 32.500 -0.339 0.000 0.742 235 K HN 0.235 nan 8.250 nan 0.000 0.442 236 E N 1.142 121.305 120.200 -0.062 0.000 2.501 236 E HA -0.208 4.143 4.350 0.001 0.000 0.203 236 E C 1.659 178.250 176.600 -0.016 0.000 1.072 236 E CA 0.862 57.245 56.400 -0.028 0.000 0.885 236 E CB -0.038 29.651 29.700 -0.018 0.000 0.813 236 E HN 0.482 nan 8.360 nan 0.000 0.556 237 Q N -0.031 119.766 119.800 -0.005 0.000 2.178 237 Q HA 0.089 4.429 4.340 0.001 0.000 0.195 237 Q C 1.416 177.423 176.000 0.011 0.000 0.960 237 Q CA 0.013 55.822 55.803 0.010 0.000 0.843 237 Q CB 0.375 29.132 28.738 0.032 0.000 0.927 237 Q HN 0.255 nan 8.270 nan 0.000 0.487 285 E N 0.902 121.148 120.200 0.076 0.000 2.110 285 E HA -0.086 4.264 4.350 0.001 0.000 0.193 285 E C 1.457 178.164 176.600 0.178 0.000 0.988 285 E CA 1.128 57.595 56.400 0.113 0.000 0.804 285 E CB -0.095 29.675 29.700 0.118 0.000 0.745 285 E HN 0.551 nan 8.360 nan 0.000 0.458 286 H N 0.333 119.402 119.070 -0.001 0.000 2.491 286 H HA 0.019 4.576 4.556 0.001 0.000 0.290 286 H C 1.801 177.145 175.328 0.027 0.000 1.050 286 H CA 0.751 56.801 56.048 0.003 0.000 1.309 286 H CB 0.346 30.101 29.762 -0.012 0.000 1.392 286 H HN 0.085 nan 8.280 nan 0.000 0.554 287 K N 0.475 120.966 120.400 0.152 0.000 2.167 287 K HA 0.031 4.352 4.320 0.001 0.000 0.203 287 K C 2.388 179.049 176.600 0.103 0.000 1.052 287 K CA 0.714 57.067 56.287 0.111 0.000 0.956 287 K CB 0.221 32.776 32.500 0.092 0.000 0.735 287 K HN 0.116 nan 8.250 nan 0.000 0.451 288 A N 1.280 124.158 122.820 0.097 0.000 1.968 288 A HA -0.051 4.269 4.320 0.001 0.000 0.217 288 A C 2.025 179.658 177.584 0.081 0.000 1.169 288 A CA 0.993 53.087 52.037 0.094 0.000 0.638 288 A CB -0.474 18.573 19.000 0.079 0.000 0.812 288 A HN 0.133 nan 8.150 nan 0.000 0.446 289 L N -0.881 120.375 121.223 0.055 0.000 2.217 289 L HA -0.101 4.240 4.340 0.001 0.000 0.211 289 L C 2.562 179.462 176.870 0.049 0.000 1.107 289 L CA 1.247 56.102 54.840 0.025 0.000 0.783 289 L CB -0.352 41.672 42.059 -0.059 0.000 0.919 289 L HN 0.401 nan 8.230 nan 0.000 0.442 290 K N -0.365 120.075 120.400 0.068 0.000 2.217 290 K HA -0.092 4.229 4.320 0.001 0.000 0.202 290 K C 1.916 178.567 176.600 0.085 0.000 1.051 290 K CA 1.219 57.555 56.287 0.082 0.000 0.952 290 K CB 0.170 32.725 32.500 0.091 0.000 0.736 290 K HN 0.225 nan 8.250 nan 0.000 0.453 291 T N 1.929 116.542 114.554 0.099 0.000 2.812 291 T HA -0.042 4.309 4.350 0.001 0.000 0.264 291 T C 1.848 176.620 174.700 0.120 0.000 1.042 291 T CA 0.778 62.948 62.100 0.117 0.000 1.140 291 T CB -0.049 68.916 68.868 0.161 0.000 0.870 291 T HN 0.133 nan 8.240 nan 0.000 0.445 292 L N 0.787 122.078 121.223 0.114 0.000 2.042 292 L HA -0.064 4.276 4.340 0.001 0.000 0.210 292 L C 3.015 179.929 176.870 0.073 0.000 1.076 292 L CA 1.485 56.386 54.840 0.102 0.000 0.749 292 L CB -1.123 40.986 42.059 0.083 0.000 0.893 292 L HN 0.360 nan 8.230 nan 0.000 0.432 293 G N 0.336 109.175 108.800 0.065 0.000 2.440 293 G HA2 -0.242 3.719 3.960 0.001 0.000 0.218 293 G HA3 -0.242 3.719 3.960 0.001 0.000 0.218 293 G C 1.582 176.513 174.900 0.051 0.000 1.154 293 G CA 0.821 45.953 45.100 0.053 0.000 0.767 293 G HN 0.282 nan 8.290 nan 0.000 0.552 294 I N 0.722 121.327 120.570 0.057 0.000 2.179 294 I HA -0.128 4.043 4.170 0.001 0.000 0.242 294 I C 2.568 178.716 176.117 0.051 0.000 1.088 294 I CA 0.464 61.793 61.300 0.048 0.000 1.357 294 I CB -0.118 37.907 38.000 0.042 0.000 1.051 294 I HN 0.060 nan 8.210 nan 0.000 0.409 295 I N 0.383 120.986 120.570 0.056 0.000 2.194 295 I HA -0.328 3.842 4.170 0.001 0.000 0.246 295 I C 2.474 178.652 176.117 0.101 0.000 1.093 295 I CA 2.113 63.452 61.300 0.065 0.000 1.355 295 I CB -0.794 37.258 38.000 0.086 0.000 1.046 295 I HN 0.322 nan 8.210 nan 0.000 0.413 296 M N -0.524 119.121 119.600 0.076 0.000 2.349 296 M HA -0.009 4.471 4.480 0.001 0.000 0.266 296 M C 2.176 178.553 176.300 0.129 0.000 1.076 296 M CA 1.291 56.637 55.300 0.076 0.000 1.126 296 M CB -0.523 32.086 32.600 0.014 0.000 1.392 296 M HN 0.237 nan 8.290 nan 0.000 0.440 297 G N -0.101 108.756 108.800 0.095 0.000 2.395 297 G HA2 -0.086 3.874 3.960 0.001 0.000 0.214 297 G HA3 -0.086 3.874 3.960 0.001 0.000 0.214 297 G C 1.428 176.392 174.900 0.106 0.000 1.177 297 G CA 0.406 45.556 45.100 0.084 0.000 0.794 297 G HN 0.278 nan 8.290 nan 0.000 0.532 298 V N 0.547 120.523 119.914 0.104 0.000 2.490 298 V HA -0.101 4.019 4.120 0.001 0.000 0.250 298 V C 2.292 178.469 176.094 0.137 0.000 1.061 298 V CA 1.589 63.941 62.300 0.086 0.000 1.064 298 V CB -0.638 31.219 31.823 0.057 0.000 0.670 298 V HN 0.373 nan 8.190 nan 0.000 0.461 299 F N 1.601 121.598 119.950 0.079 0.000 2.102 299 F HA -0.206 4.321 4.527 0.001 0.000 0.298 299 F C 2.440 178.378 175.800 0.231 0.000 1.105 299 F CA 2.281 60.382 58.000 0.168 0.000 1.239 299 F CB -0.466 38.625 39.000 0.151 0.000 0.991 299 F HN 0.109 nan 8.300 nan 0.000 0.474 300 T N 1.781 116.536 114.554 0.335 0.000 2.674 300 T HA -0.201 4.149 4.350 0.001 0.000 0.265 300 T C 2.102 176.870 174.700 0.114 0.000 1.039 300 T CA 1.889 64.134 62.100 0.241 0.000 1.150 300 T CB -0.718 68.264 68.868 0.191 0.000 0.864 300 T HN 0.257 nan 8.240 nan 0.000 0.427 301 L N 0.282 121.541 121.223 0.060 0.000 2.261 301 L HA -0.119 4.222 4.340 0.001 0.000 0.216 301 L C 2.513 179.335 176.870 -0.081 0.000 1.114 301 L CA 0.696 55.534 54.840 -0.003 0.000 0.777 301 L CB -0.638 41.421 42.059 -0.001 0.000 0.910 301 L HN 0.411 nan 8.230 nan 0.000 0.440 302 C N -2.285 116.929 119.300 -0.142 0.000 2.634 302 C HA -0.005 4.456 4.460 0.001 0.000 0.268 302 C C 2.085 176.760 174.990 -0.524 0.000 1.322 302 C CA -0.157 58.659 59.018 -0.336 0.000 1.737 302 C CB -0.702 26.783 27.740 -0.425 0.000 1.976 302 C HN 0.675 nan 8.230 nan 0.000 0.547 303 W N -1.531 119.607 121.300 -0.269 0.000 2.904 303 W HA 0.253 4.914 4.660 0.001 0.000 0.265 303 W C 1.949 178.363 176.519 -0.175 0.000 1.138 303 W CA -0.363 56.810 57.345 -0.286 0.000 1.455 303 W CB -0.254 28.965 29.460 -0.402 0.000 0.924 303 W HN -0.031 nan 8.180 nan 0.000 0.619 304 L N 2.239 123.568 121.223 0.176 0.000 2.043 304 L HA -0.090 4.250 4.340 0.001 0.000 0.212 304 L C -0.832 175.999 176.870 -0.065 0.000 1.075 304 L CA 2.309 57.241 54.840 0.153 0.000 0.752 304 L CB -1.768 40.408 42.059 0.195 0.000 0.891 304 L HN -0.238 nan 8.230 nan 0.000 0.432 305 P HA -0.240 nan 4.420 nan 0.000 0.214 305 P C 1.850 178.768 177.300 -0.637 0.000 1.163 305 P CA 1.619 64.273 63.100 -0.743 0.000 0.883 305 P CB -0.343 30.533 31.700 -1.373 0.000 0.788 306 F N -0.999 118.631 119.950 -0.535 0.000 2.202 306 F HA -0.160 4.367 4.527 0.001 0.000 0.301 306 F C 1.740 177.299 175.800 -0.402 0.000 1.082 306 F CA 1.425 59.207 58.000 -0.363 0.000 1.313 306 F CB -0.588 38.246 39.000 -0.275 0.000 1.024 306 F HN -0.222 nan 8.300 nan 0.000 0.495 307 F N -0.231 119.601 119.950 -0.196 0.000 2.569 307 F HA 0.039 4.567 4.527 0.001 0.000 0.295 307 F C 1.969 177.700 175.800 -0.115 0.000 1.115 307 F CA 0.424 58.259 58.000 -0.273 0.000 1.450 307 F CB -0.257 38.369 39.000 -0.623 0.000 1.107 307 F HN -0.076 nan 8.300 nan 0.000 0.563 308 L N -0.156 121.071 121.223 0.005 0.000 2.044 308 L HA -0.147 4.193 4.340 0.001 0.000 0.205 308 L C 2.572 179.348 176.870 -0.157 0.000 1.075 308 L CA 1.263 56.088 54.840 -0.025 0.000 0.747 308 L CB -0.778 41.239 42.059 -0.069 0.000 0.903 308 L HN 0.122 nan 8.230 nan 0.000 0.435 309 V N -3.072 116.658 119.914 -0.306 0.000 3.078 309 V HA -0.156 3.965 4.120 0.001 0.000 0.265 309 V C 1.803 177.676 176.094 -0.369 0.000 1.122 309 V CA 1.944 64.006 62.300 -0.398 0.000 1.141 309 V CB -0.867 30.597 31.823 -0.598 0.000 0.735 309 V HN 0.402 nan 8.190 nan 0.000 0.498 310 N N 0.633 119.151 118.700 -0.304 0.000 2.250 310 N HA 0.108 4.848 4.740 0.001 0.000 0.181 310 N C 1.557 177.092 175.510 0.042 0.000 1.017 310 N CA 1.602 54.603 53.050 -0.082 0.000 0.866 310 N CB -0.299 38.060 38.487 -0.214 0.000 0.985 310 N HN 0.589 nan 8.380 nan 0.000 0.429 311 I N -0.680 119.910 120.570 0.033 0.000 2.439 311 I HA -0.144 4.027 4.170 0.001 0.000 0.251 311 I C 1.633 177.738 176.117 -0.019 0.000 1.139 311 I CA 0.445 61.773 61.300 0.047 0.000 1.438 311 I CB 0.008 38.002 38.000 -0.010 0.000 1.085 311 I HN -0.004 nan 8.210 nan 0.000 0.427 312 V N 0.921 120.782 119.914 -0.088 0.000 2.427 312 V HA -0.234 3.886 4.120 0.001 0.000 0.248 312 V C 2.064 178.182 176.094 0.041 0.000 1.051 312 V CA 1.641 63.882 62.300 -0.098 0.000 1.048 312 V CB -0.760 30.984 31.823 -0.133 0.000 0.666 312 V HN 0.477 nan 8.190 nan 0.000 0.456 313 N N 0.027 118.775 118.700 0.080 0.000 2.453 313 N HA -0.093 4.647 4.740 0.001 0.000 0.183 313 N C 1.697 177.301 175.510 0.157 0.000 1.041 313 N CA 0.990 54.125 53.050 0.141 0.000 0.900 313 N CB 0.224 38.842 38.487 0.218 0.000 0.961 313 N HN 0.349 nan 8.380 nan 0.000 0.443 314 V N 0.495 120.533 119.914 0.207 0.000 2.379 314 V HA -0.151 3.969 4.120 0.001 0.000 0.245 314 V C 1.760 178.026 176.094 0.287 0.000 1.044 314 V CA 1.301 63.747 62.300 0.242 0.000 1.036 314 V CB -0.464 31.532 31.823 0.289 0.000 0.664 314 V HN 0.100 nan 8.190 nan 0.000 0.453 315 F N -0.245 119.711 119.950 0.010 0.000 2.163 315 F HA 0.133 4.661 4.527 0.001 0.000 0.297 315 F C 1.238 177.041 175.800 0.006 0.000 1.094 315 F CA 0.731 58.733 58.000 0.004 0.000 1.290 315 F CB -0.190 38.808 39.000 -0.003 0.000 1.017 315 F HN 0.209 nan 8.300 nan 0.000 0.483 316 N N -0.541 118.281 118.700 0.203 0.000 2.454 316 N HA 0.177 4.917 4.740 0.001 0.000 0.291 316 N C 0.277 175.842 175.510 0.092 0.000 1.079 316 N CA -0.276 52.841 53.050 0.112 0.000 0.893 316 N CB 1.392 39.934 38.487 0.092 0.000 1.512 316 N HN -0.036 nan 8.380 nan 0.000 0.497 317 R N 1.069 121.613 120.500 0.074 0.000 2.323 317 R HA 0.077 4.418 4.340 0.001 0.000 0.198 317 R C -0.348 175.991 176.300 0.065 0.000 0.988 317 R CA 0.597 56.740 56.100 0.072 0.000 1.041 317 R CB 0.443 30.775 30.300 0.053 0.000 0.926 317 R HN 0.506 nan 8.270 nan 0.000 0.476 318 D N -0.134 120.299 120.400 0.055 0.000 2.398 318 D HA 0.002 4.642 4.640 0.001 0.000 0.210 318 D C 1.097 177.420 176.300 0.039 0.000 1.094 318 D CA 0.063 54.091 54.000 0.047 0.000 0.839 318 D CB 0.469 41.294 40.800 0.040 0.000 0.963 318 D HN 0.050 nan 8.370 nan 0.000 0.506 319 L N 0.679 121.924 121.223 0.036 0.000 2.650 319 L HA 0.081 4.421 4.340 0.001 0.000 0.235 319 L C -0.162 176.700 176.870 -0.013 0.000 1.149 319 L CA 0.443 55.293 54.840 0.017 0.000 0.887 319 L CB 0.401 42.472 42.059 0.021 0.000 1.021 319 L HN -0.270 nan 8.230 nan 0.000 0.441 320 V N -0.349 119.555 119.914 -0.017 0.000 2.823 320 V HA 0.324 4.445 4.120 0.001 0.000 0.296 320 V C -2.451 173.598 176.094 -0.075 0.000 1.250 320 V CA -1.064 61.183 62.300 -0.088 0.000 0.939 320 V CB 2.399 34.130 31.823 -0.154 0.000 1.062 320 V HN -0.019 nan 8.190 nan 0.000 0.433 321 P HA 0.389 nan 4.420 nan 0.000 0.285 321 P C 0.335 177.522 177.300 -0.187 0.000 1.259 321 P CA -0.287 62.729 63.100 -0.140 0.000 0.794 321 P CB 0.827 32.414 31.700 -0.188 0.000 0.940 322 D N 1.941 122.364 120.400 0.040 0.000 2.149 322 D HA -0.199 4.442 4.640 0.001 0.000 0.194 322 D C 1.804 178.166 176.300 0.104 0.000 1.001 322 D CA 1.451 55.532 54.000 0.133 0.000 0.849 322 D CB -0.311 40.583 40.800 0.157 0.000 0.939 322 D HN 0.643 nan 8.370 nan 0.000 0.449 323 W N 1.467 122.824 121.300 0.094 0.000 2.350 323 W HA -0.145 4.515 4.660 0.001 0.000 0.289 323 W C 1.688 178.204 176.519 -0.006 0.000 1.215 323 W CA 0.074 57.449 57.345 0.050 0.000 1.236 323 W CB -0.925 28.539 29.460 0.007 0.000 1.130 323 W HN -0.038 nan 8.180 nan 0.000 0.541 324 L N 0.080 120.592 121.223 -1.184 0.000 2.313 324 L HA 0.093 4.433 4.340 0.001 0.000 0.214 324 L C 2.305 178.786 176.870 -0.648 0.000 1.119 324 L CA 1.452 55.486 54.840 -1.344 0.000 0.809 324 L CB -1.062 40.066 42.059 -1.552 0.000 0.933 324 L HN -0.108 nan 8.230 nan 0.000 0.449 325 F N -1.662 118.097 119.950 -0.319 0.000 2.163 325 F HA -0.153 4.375 4.527 0.001 0.000 0.297 325 F C 2.260 178.120 175.800 0.100 0.000 1.094 325 F CA 1.316 59.278 58.000 -0.063 0.000 1.290 325 F CB 0.044 39.029 39.000 -0.025 0.000 1.017 325 F HN -0.159 nan 8.300 nan 0.000 0.483 326 V N -0.195 119.933 119.914 0.357 0.000 2.343 326 V HA -0.321 3.799 4.120 0.001 0.000 0.247 326 V C 2.463 178.824 176.094 0.444 0.000 1.051 326 V CA 1.751 64.320 62.300 0.447 0.000 1.036 326 V CB -1.205 30.860 31.823 0.403 0.000 0.654 326 V HN 0.390 nan 8.190 nan 0.000 0.451 327 A N -0.548 122.401 122.820 0.215 0.000 1.858 327 A HA -0.173 4.148 4.320 0.001 0.000 0.216 327 A C 2.158 179.847 177.584 0.175 0.000 1.190 327 A CA 1.772 53.898 52.037 0.149 0.000 0.617 327 A CB -0.800 18.211 19.000 0.018 0.000 0.827 327 A HN 0.493 nan 8.150 nan 0.000 0.443 328 F N -0.172 119.810 119.950 0.054 0.000 2.161 328 F HA -0.223 4.305 4.527 0.001 0.000 0.300 328 F C 2.439 178.182 175.800 -0.094 0.000 1.089 328 F CA 1.266 59.249 58.000 -0.027 0.000 1.282 328 F CB -0.268 38.688 39.000 -0.074 0.000 1.010 328 F HN 0.380 nan 8.300 nan 0.000 0.485 329 N N -0.708 118.120 118.700 0.214 0.000 2.166 329 N HA -0.215 4.526 4.740 0.001 0.000 0.186 329 N C 1.528 176.573 175.510 -0.775 0.000 1.019 329 N CA 1.101 53.955 53.050 -0.326 0.000 0.856 329 N CB -0.175 38.228 38.487 -0.140 0.000 0.993 329 N HN 0.204 nan 8.380 nan 0.000 0.426 330 W N 0.652 121.784 121.300 -0.280 0.000 2.518 330 W HA 0.069 4.730 4.660 0.001 0.000 0.273 330 W C 1.925 178.320 176.519 -0.206 0.000 1.247 330 W CA -0.240 57.011 57.345 -0.157 0.000 1.288 330 W CB -0.397 29.098 29.460 0.060 0.000 1.107 330 W HN 0.139 nan 8.180 nan 0.000 0.586 331 L N 0.830 122.026 121.223 -0.046 0.000 2.012 331 L HA -0.015 4.325 4.340 0.001 0.000 0.210 331 L C 2.276 178.868 176.870 -0.463 0.000 1.073 331 L CA 2.656 57.413 54.840 -0.139 0.000 0.748 331 L CB -1.420 40.605 42.059 -0.056 0.000 0.891 331 L HN 0.022 nan 8.230 nan 0.000 0.431 332 G N -1.736 106.475 108.800 -0.982 0.000 2.422 332 G HA2 -0.303 3.657 3.960 0.001 0.000 0.218 332 G HA3 -0.303 3.657 3.960 0.001 0.000 0.218 332 G C 1.518 175.754 174.900 -1.106 0.000 1.146 332 G CA 1.094 45.019 45.100 -1.959 0.000 0.769 332 G HN 0.574 nan 8.290 nan 0.000 0.547 333 Y N 0.848 120.770 120.300 -0.630 0.000 2.200 333 Y HA -0.030 4.520 4.550 0.001 0.000 0.290 333 Y C 3.209 179.037 175.900 -0.121 0.000 1.137 333 Y CA 0.325 58.270 58.100 -0.258 0.000 1.163 333 Y CB -0.029 38.256 38.460 -0.291 0.000 0.988 333 Y HN 0.274 nan 8.280 nan 0.000 0.518 334 A N 0.486 123.336 122.820 0.049 0.000 2.076 334 A HA -0.279 4.042 4.320 0.001 0.000 0.220 334 A C 1.788 179.381 177.584 0.014 0.000 1.160 334 A CA 1.844 53.920 52.037 0.065 0.000 0.653 334 A CB -1.043 17.992 19.000 0.059 0.000 0.801 334 A HN 0.615 nan 8.150 nan 0.000 0.455 335 N N 0.155 118.822 118.700 -0.056 0.000 2.192 335 N HA -0.150 4.591 4.740 0.001 0.000 0.188 335 N C 1.540 177.107 175.510 0.095 0.000 1.013 335 N CA 1.676 54.726 53.050 -0.000 0.000 0.863 335 N CB -0.197 38.269 38.487 -0.034 0.000 0.990 335 N HN 0.332 nan 8.380 nan 0.000 0.430 336 S N -1.104 114.673 115.700 0.127 0.000 2.507 336 S HA 0.056 4.526 4.470 0.001 0.000 0.235 336 S C 1.511 176.159 174.600 0.079 0.000 0.988 336 S CA 0.757 59.038 58.200 0.135 0.000 0.944 336 S CB -0.072 63.217 63.200 0.147 0.000 0.762 336 S HN 0.590 nan 8.310 nan 0.000 0.526 337 A N 0.205 123.056 122.820 0.052 0.000 2.197 337 A HA 0.356 4.677 4.320 0.001 0.000 0.210 337 A C 1.817 179.388 177.584 -0.021 0.000 1.180 337 A CA 0.004 52.053 52.037 0.020 0.000 0.846 337 A CB -0.224 18.794 19.000 0.029 0.000 0.884 337 A HN 0.415 nan 8.150 nan 0.000 0.487 338 M N -0.022 119.564 119.600 -0.023 0.000 2.156 338 M HA -0.117 4.364 4.480 0.001 0.000 0.264 338 M C 1.792 178.001 176.300 -0.151 0.000 1.067 338 M CA 1.407 56.669 55.300 -0.063 0.000 1.131 338 M CB -0.381 32.197 32.600 -0.036 0.000 1.368 338 M HN 0.391 nan 8.290 nan 0.000 0.416 339 N N 0.154 118.746 118.700 -0.180 0.000 2.036 339 N HA -0.139 4.601 4.740 0.001 0.000 0.195 339 N C -1.007 174.063 175.510 -0.733 0.000 1.037 339 N CA 1.625 54.402 53.050 -0.454 0.000 0.855 339 N CB -1.832 36.465 38.487 -0.316 0.000 1.033 339 N HN 0.190 nan 8.380 nan 0.000 0.423 340 P HA -0.103 nan 4.420 nan 0.000 0.216 340 P C 1.401 178.571 177.300 -0.217 0.000 1.153 340 P CA 0.974 63.955 63.100 -0.198 0.000 0.858 340 P CB 0.030 31.658 31.700 -0.118 0.000 0.789 341 I N -0.839 119.612 120.570 -0.198 0.000 2.087 341 I HA -0.290 3.881 4.170 0.001 0.000 0.240 341 I C 2.315 178.363 176.117 -0.115 0.000 1.054 341 I CA 1.757 62.979 61.300 -0.130 0.000 1.311 341 I CB -0.741 37.201 38.000 -0.097 0.000 1.024 341 I HN -0.136 nan 8.210 nan 0.000 0.402 342 I N -0.435 120.009 120.570 -0.210 0.000 2.315 342 I HA -0.338 3.833 4.170 0.001 0.000 0.251 342 I C 2.166 178.238 176.117 -0.075 0.000 1.125 342 I CA 1.717 62.916 61.300 -0.167 0.000 1.392 342 I CB -0.524 37.340 38.000 -0.228 0.000 1.065 342 I HN 0.266 nan 8.210 nan 0.000 0.424 343 Y N -0.740 119.519 120.300 -0.069 0.000 2.509 343 Y HA -0.153 4.397 4.550 0.001 0.000 0.293 343 Y C 2.648 178.583 175.900 0.058 0.000 1.133 343 Y CA -0.152 57.839 58.100 -0.182 0.000 1.283 343 Y CB -0.392 37.665 38.460 -0.672 0.000 1.001 343 Y HN 0.242 nan 8.280 nan 0.000 0.555 344 C N 0.045 119.524 119.300 0.298 0.000 2.422 344 C HA -0.141 4.319 4.460 0.001 0.000 0.286 344 C C 2.579 177.702 174.990 0.221 0.000 1.412 344 C CA 0.658 59.875 59.018 0.332 0.000 1.786 344 C CB -1.153 26.728 27.740 0.236 0.000 1.835 344 C HN 0.515 nan 8.230 nan 0.000 0.533 345 R N 0.885 121.486 120.500 0.168 0.000 2.103 345 R HA -0.117 4.223 4.340 0.001 0.000 0.242 345 R C 1.416 177.810 176.300 0.157 0.000 1.142 345 R CA 1.342 57.525 56.100 0.138 0.000 0.960 345 R CB -0.382 29.988 30.300 0.117 0.000 0.858 345 R HN 0.519 nan 8.270 nan 0.000 0.439 346 S N 0.303 116.129 115.700 0.209 0.000 2.580 346 S HA 0.110 4.580 4.470 0.001 0.000 0.274 346 S C -1.853 172.856 174.600 0.182 0.000 1.329 346 S CA -1.588 56.739 58.200 0.211 0.000 1.036 346 S CB 1.282 64.677 63.200 0.324 0.000 0.919 346 S HN -0.113 nan 8.310 nan 0.000 0.515 347 P HA 0.070 nan 4.420 nan 0.000 0.224 347 P C 0.470 177.783 177.300 0.022 0.000 1.157 347 P CA 0.662 63.803 63.100 0.068 0.000 0.799 347 P CB 0.062 31.787 31.700 0.041 0.000 0.809 348 D N -0.531 119.858 120.400 -0.017 0.000 2.084 348 D HA -0.120 4.520 4.640 0.001 0.000 0.196 348 D C 1.856 177.993 176.300 -0.272 0.000 0.985 348 D CA 1.165 55.072 54.000 -0.155 0.000 0.826 348 D CB -1.139 39.519 40.800 -0.237 0.000 0.978 348 D HN 0.151 nan 8.370 nan 0.000 0.456 349 F N 1.031 120.820 119.950 -0.268 0.000 2.102 349 F HA -0.093 4.435 4.527 0.001 0.000 0.298 349 F C 2.695 178.047 175.800 -0.747 0.000 1.105 349 F CA 1.038 58.645 58.000 -0.655 0.000 1.239 349 F CB -0.189 38.545 39.000 -0.444 0.000 0.991 349 F HN -0.180 nan 8.300 nan 0.000 0.474 350 R N 0.740 121.264 120.500 0.041 0.000 2.097 350 R HA -0.211 4.129 4.340 0.001 0.000 0.236 350 R C 2.228 178.583 176.300 0.092 0.000 1.135 350 R CA 1.986 58.208 56.100 0.204 0.000 0.934 350 R CB -0.250 30.162 30.300 0.187 0.000 0.846 350 R HN 0.172 nan 8.270 nan 0.000 0.431 351 K N -0.499 119.906 120.400 0.008 0.000 2.034 351 K HA -0.217 4.103 4.320 0.001 0.000 0.214 351 K C 2.080 178.660 176.600 -0.034 0.000 1.051 351 K CA 1.855 58.134 56.287 -0.012 0.000 0.931 351 K CB -0.295 32.178 32.500 -0.046 0.000 0.715 351 K HN 0.264 nan 8.250 nan 0.000 0.446 352 A N 0.706 123.439 122.820 -0.145 0.000 1.969 352 A HA -0.115 4.206 4.320 0.001 0.000 0.218 352 A C 1.892 179.459 177.584 -0.029 0.000 1.169 352 A CA 1.150 53.094 52.037 -0.156 0.000 0.635 352 A CB -0.580 18.238 19.000 -0.304 0.000 0.810 352 A HN 0.177 nan 8.150 nan 0.000 0.445 353 F N 0.593 120.598 119.950 0.092 0.000 2.171 353 F HA -0.091 4.437 4.527 0.001 0.000 0.300 353 F C 2.257 178.096 175.800 0.066 0.000 1.090 353 F CA 1.365 59.424 58.000 0.099 0.000 1.293 353 F CB -0.390 38.686 39.000 0.127 0.000 1.013 353 F HN 0.197 nan 8.300 nan 0.000 0.486 354 K N -0.050 120.485 120.400 0.225 0.000 2.076 354 K HA -0.056 4.265 4.320 0.001 0.000 0.204 354 K C 2.166 178.821 176.600 0.091 0.000 1.051 354 K CA 0.765 57.135 56.287 0.139 0.000 0.949 354 K CB -0.232 32.333 32.500 0.108 0.000 0.726 354 K HN 0.165 nan 8.250 nan 0.000 0.443 355 R N 1.224 121.763 120.500 0.065 0.000 2.122 355 R HA -0.165 4.176 4.340 0.001 0.000 0.236 355 R C 2.407 178.742 176.300 0.057 0.000 1.129 355 R CA 1.698 57.824 56.100 0.042 0.000 0.925 355 R CB -0.915 29.395 30.300 0.016 0.000 0.850 355 R HN 0.132 nan 8.270 nan 0.000 0.431 356 L N 0.838 122.109 121.223 0.079 0.000 2.189 356 L HA -0.161 4.179 4.340 0.001 0.000 0.214 356 L C 1.207 178.128 176.870 0.086 0.000 1.097 356 L CA 0.893 55.788 54.840 0.090 0.000 0.764 356 L CB -0.376 41.766 42.059 0.139 0.000 0.900 356 L HN 0.114 nan 8.230 nan 0.000 0.436 357 L N 0.000 121.279 121.223 0.093 0.000 2.949 357 L HA 0.000 4.341 4.340 0.001 0.000 0.249 357 L CA 0.000 54.884 54.840 0.073 0.000 0.813 357 L CB 0.000 42.108 42.059 0.081 0.000 0.961 357 L HN 0.000 nan 8.230 nan 0.000 0.502