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 3c6g_1_B DATA FIRST_RESID 39 DATA SEQUENCE FPPGPPGLPF IGNIYSLAAS SELPHVYMRK QSQVYGEIFS LDLGGISTVV DATA SEQUENCE LNGYDVVKEC LVHQSEIFAD RPCLPLFMKM TKMGGLLNSR YGRGWVDHRR DATA SEQUENCE LAVNSFRYFG YGQKSFESKI LEETKFFNDA IETYKGRPFD FKQLITNAVS DATA SEQUENCE NITNLIIFGE RFTYEDTDFQ HMIELFSENV ELAASASVFL YNAFPWIGIL DATA SEQUENCE PFGKHQQLFR NAAVVYDFLS RLIEKASVNR KPQLPQHFVD AYLDEMDQGK DATA SEQUENCE NDPSSTFSKE NLIFSVGELI IAGTETTTNV LRWAILFMAL YPNIQGQVQK DATA SEQUENCE EIDLIMGPNG KPSWDDKCKM PYTEAVLHEV LRFCNIVPLG IFHATSEDAV DATA SEQUENCE VRGYSIPKGT TVITNLYSVH FDEKYWRDPE VFHPERFLDS SGYFAKKEAL DATA SEQUENCE VPFSLGRRHC LGEHLARMEM FLFFTALLQR FHLHFPHELV PDLKPRLGMT DATA SEQUENCE LQPQPYLICA ERRHHHH 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 39 F HA 0.000 nan 4.527 nan 0.000 0.279 39 F C 0.000 175.772 175.800 -0.047 0.000 0.967 39 F CA 0.000 58.042 58.000 0.071 0.000 1.383 39 F CB 0.000 39.010 39.000 0.017 0.000 1.145 40 P HA 0.215 nan 4.420 nan 0.000 0.267 40 P C -2.632 174.398 177.300 -0.450 0.000 1.200 40 P CA -0.666 61.809 63.100 -1.042 0.000 0.772 40 P CB -0.152 30.932 31.700 -1.027 0.000 0.855 41 P HA 0.361 nan 4.420 nan 0.000 0.276 41 P C -0.354 176.799 177.300 -0.246 0.000 1.244 41 P CA -0.024 63.021 63.100 -0.092 0.000 0.801 41 P CB 1.249 33.015 31.700 0.109 0.000 1.006 42 G N 0.500 109.067 108.800 -0.388 0.000 2.684 42 G HA2 0.564 4.531 3.960 0.012 0.000 0.290 42 G HA3 0.564 4.531 3.960 0.012 0.000 0.290 42 G C -3.173 171.269 174.900 -0.762 0.000 1.425 42 G CA -1.308 43.389 45.100 -0.672 0.000 0.822 42 G HN 0.319 nan 8.290 nan 0.000 0.482 43 P HA 0.258 nan 4.420 nan 0.000 0.271 43 P C -2.490 174.779 177.300 -0.053 0.000 1.216 43 P CA -0.917 62.052 63.100 -0.218 0.000 0.776 43 P CB 0.539 32.198 31.700 -0.069 0.000 0.881 44 P HA 0.213 nan 4.420 nan 0.000 0.275 44 P C 0.172 177.492 177.300 0.033 0.000 1.227 44 P CA 0.293 63.408 63.100 0.026 0.000 0.781 44 P CB 0.854 32.578 31.700 0.039 0.000 0.906 45 G N 1.725 110.538 108.800 0.020 0.000 3.175 45 G HA2 0.593 4.560 3.960 0.012 0.000 0.255 45 G HA3 0.593 4.560 3.960 0.012 0.000 0.255 45 G C -0.626 174.271 174.900 -0.004 0.000 1.352 45 G CA -1.003 44.110 45.100 0.022 0.000 1.037 45 G HN 0.413 nan 8.290 nan 0.000 0.556 46 L N 1.472 122.692 121.223 -0.006 0.000 2.466 46 L HA 0.323 4.670 4.340 0.012 0.000 0.257 46 L C -1.631 175.176 176.870 -0.106 0.000 1.189 46 L CA -1.521 53.290 54.840 -0.048 0.000 0.813 46 L CB 0.918 42.962 42.059 -0.026 0.000 1.118 46 L HN 0.293 nan 8.230 nan 0.000 0.471 47 P HA 0.124 nan 4.420 nan 0.000 0.271 47 P C 0.061 177.061 177.300 -0.500 0.000 1.218 47 P CA 0.072 62.853 63.100 -0.532 0.000 0.780 47 P CB 0.641 31.793 31.700 -0.913 0.000 0.901 48 F N -0.619 119.394 119.950 0.105 0.000 2.540 48 F HA -0.387 4.147 4.527 0.011 0.000 0.722 48 F C 2.005 177.985 175.800 0.300 0.000 0.486 48 F CA 1.239 59.352 58.000 0.188 0.000 0.756 48 F CB -1.840 37.219 39.000 0.098 0.000 1.620 48 F HN 0.319 nan 8.300 nan 0.000 0.271 49 I N 0.136 120.961 120.570 0.425 0.000 2.676 49 I HA 0.388 4.565 4.170 0.012 0.000 0.259 49 I C 1.738 177.976 176.117 0.203 0.000 1.194 49 I CA 1.095 62.614 61.300 0.365 0.000 1.473 49 I CB -0.947 37.243 38.000 0.317 0.000 1.096 49 I HN 0.741 nan 8.210 nan 0.000 0.443 50 G N 2.747 111.626 108.800 0.132 0.000 2.611 50 G HA2 -0.423 3.544 3.960 0.012 0.000 0.301 50 G HA3 -0.423 3.544 3.960 0.012 0.000 0.301 50 G C 0.298 175.229 174.900 0.050 0.000 1.233 50 G CA 0.893 46.033 45.100 0.067 0.000 0.993 50 G HN 0.591 nan 8.290 nan 0.000 0.553 51 N N 0.732 119.442 118.700 0.017 0.000 2.398 51 N HA 0.305 5.052 4.740 0.012 0.000 0.188 51 N C 2.172 177.612 175.510 -0.118 0.000 1.122 51 N CA 0.482 53.522 53.050 -0.018 0.000 0.866 51 N CB 0.113 38.613 38.487 0.021 0.000 0.970 51 N HN 0.518 nan 8.380 nan 0.000 0.462 52 I N 0.026 120.536 120.570 -0.099 0.000 2.181 52 I HA -0.369 3.808 4.170 0.012 0.000 0.247 52 I C 1.186 177.092 176.117 -0.352 0.000 1.081 52 I CA 1.624 62.767 61.300 -0.261 0.000 1.340 52 I CB -0.171 37.770 38.000 -0.100 0.000 1.036 52 I HN 0.274 nan 8.210 nan 0.000 0.417 53 Y N -0.403 119.805 120.300 -0.152 0.000 2.490 53 Y HA -0.018 4.539 4.550 0.012 0.000 0.285 53 Y C 2.720 178.499 175.900 -0.200 0.000 1.117 53 Y CA 0.592 58.614 58.100 -0.131 0.000 1.262 53 Y CB -0.158 38.268 38.460 -0.057 0.000 1.043 53 Y HN 0.024 nan 8.280 nan 0.000 0.553 54 S N 0.127 115.723 115.700 -0.173 0.000 2.368 54 S HA -0.153 4.324 4.470 0.012 0.000 0.224 54 S C 1.933 176.083 174.600 -0.750 0.000 1.029 54 S CA 1.139 59.111 58.200 -0.380 0.000 0.988 54 S CB -0.485 62.502 63.200 -0.355 0.000 0.838 54 S HN 0.306 nan 8.310 nan 0.000 0.462 55 L N 1.563 122.319 121.223 -0.778 0.000 1.961 55 L HA 0.105 4.452 4.340 0.012 0.000 0.209 55 L C 2.214 178.834 176.870 -0.416 0.000 1.075 55 L CA 2.108 56.515 54.840 -0.721 0.000 0.749 55 L CB -0.856 40.862 42.059 -0.569 0.000 0.890 55 L HN 0.246 nan 8.230 nan 0.000 0.433 56 A N -1.889 120.700 122.820 -0.386 0.000 2.195 56 A HA 0.523 4.850 4.320 0.012 0.000 0.210 56 A C 1.723 179.213 177.584 -0.157 0.000 1.165 56 A CA 0.749 52.663 52.037 -0.205 0.000 0.806 56 A CB -0.397 18.518 19.000 -0.142 0.000 0.847 56 A HN 0.494 nan 8.150 nan 0.000 0.482 57 A N -0.290 122.420 122.820 -0.184 0.000 2.628 57 A HA 0.491 4.818 4.320 0.012 0.000 0.267 57 A C 0.992 178.557 177.584 -0.031 0.000 1.159 57 A CA 0.632 52.624 52.037 -0.076 0.000 0.972 57 A CB -0.304 18.689 19.000 -0.012 0.000 1.211 57 A HN 0.547 nan 8.150 nan 0.000 0.576 58 S N -0.299 115.355 115.700 -0.077 0.000 2.694 58 S HA 0.421 4.899 4.470 0.012 0.000 0.278 58 S C 1.370 175.945 174.600 -0.042 0.000 1.152 58 S CA 0.305 58.474 58.200 -0.052 0.000 1.010 58 S CB 0.963 64.118 63.200 -0.075 0.000 1.104 58 S HN 0.718 nan 8.310 nan 0.000 0.547 59 S N -0.258 115.425 115.700 -0.028 0.000 2.387 59 S HA -0.031 4.447 4.470 0.012 0.000 0.226 59 S C 0.350 174.925 174.600 -0.042 0.000 1.026 59 S CA 0.353 58.539 58.200 -0.024 0.000 0.972 59 S CB -0.936 62.256 63.200 -0.013 0.000 0.814 59 S HN 0.796 nan 8.310 nan 0.000 0.477 60 E N 1.526 121.697 120.200 -0.049 0.000 2.384 60 E HA 0.304 4.662 4.350 0.012 0.000 0.266 60 E C -0.557 175.970 176.600 -0.122 0.000 1.012 60 E CA -0.222 56.129 56.400 -0.082 0.000 0.901 60 E CB 0.455 30.131 29.700 -0.040 0.000 0.967 60 E HN 0.388 nan 8.360 nan 0.000 0.435 61 L N 4.966 126.066 121.223 -0.205 0.000 2.436 61 L HA 0.084 4.432 4.340 0.012 0.000 0.265 61 L C -1.435 175.268 176.870 -0.278 0.000 1.168 61 L CA -1.542 53.161 54.840 -0.228 0.000 0.815 61 L CB 0.239 42.148 42.059 -0.250 0.000 1.109 61 L HN 0.385 nan 8.230 nan 0.000 0.462 62 P HA -0.217 nan 4.420 nan 0.000 0.216 62 P C 1.227 178.547 177.300 0.033 0.000 1.157 62 P CA 1.798 64.903 63.100 0.008 0.000 0.880 62 P CB -0.094 31.677 31.700 0.117 0.000 0.791 63 H N -2.312 116.736 119.070 -0.036 0.000 2.421 63 H HA -0.037 4.526 4.556 0.012 0.000 0.298 63 H C 1.557 176.783 175.328 -0.169 0.000 1.087 63 H CA 0.818 56.809 56.048 -0.097 0.000 1.330 63 H CB -1.420 28.193 29.762 -0.248 0.000 1.388 63 H HN -0.084 nan 8.280 nan 0.000 0.526 64 V N 0.735 120.209 119.914 -0.733 0.000 2.323 64 V HA -0.265 3.862 4.120 0.012 0.000 0.244 64 V C 2.308 178.337 176.094 -0.108 0.000 1.041 64 V CA 1.913 63.966 62.300 -0.412 0.000 1.025 64 V CB -0.920 30.616 31.823 -0.478 0.000 0.656 64 V HN 0.443 nan 8.190 nan 0.000 0.451 65 Y N 0.701 120.887 120.300 -0.190 0.000 2.069 65 Y HA -0.354 4.203 4.550 0.011 0.000 0.278 65 Y C 2.462 178.344 175.900 -0.029 0.000 1.175 65 Y CA 2.314 60.358 58.100 -0.094 0.000 1.134 65 Y CB -0.350 38.059 38.460 -0.086 0.000 0.965 65 Y HN 0.170 nan 8.280 nan 0.000 0.498 66 M N -0.608 119.026 119.600 0.055 0.000 2.296 66 M HA -0.177 4.310 4.480 0.012 0.000 0.265 66 M C 2.389 178.739 176.300 0.083 0.000 1.064 66 M CA 1.509 56.887 55.300 0.129 0.000 1.109 66 M CB -0.241 32.560 32.600 0.335 0.000 1.396 66 M HN 0.184 nan 8.290 nan 0.000 0.430 67 R N 0.543 121.090 120.500 0.078 0.000 2.119 67 R HA -0.080 4.267 4.340 0.012 0.000 0.222 67 R C 1.878 178.164 176.300 -0.024 0.000 1.088 67 R CA 1.149 57.308 56.100 0.098 0.000 0.984 67 R CB 0.131 30.552 30.300 0.201 0.000 0.884 67 R HN 0.318 nan 8.270 nan 0.000 0.447 68 K N -0.121 120.214 120.400 -0.109 0.000 2.057 68 K HA -0.110 4.217 4.320 0.012 0.000 0.206 68 K C 2.077 178.521 176.600 -0.261 0.000 1.050 68 K CA 1.022 57.215 56.287 -0.156 0.000 0.935 68 K CB 0.055 32.468 32.500 -0.146 0.000 0.715 68 K HN 0.085 nan 8.250 nan 0.000 0.439 69 Q N 0.315 119.835 119.800 -0.468 0.000 2.226 69 Q HA -0.109 4.239 4.340 0.012 0.000 0.204 69 Q C 2.155 177.801 176.000 -0.591 0.000 0.975 69 Q CA 1.656 57.089 55.803 -0.617 0.000 0.866 69 Q CB -0.251 27.793 28.738 -1.157 0.000 0.915 69 Q HN 0.370 nan 8.270 nan 0.000 0.440 70 S N -0.181 115.264 115.700 -0.424 0.000 2.406 70 S HA -0.126 4.352 4.470 0.012 0.000 0.228 70 S C 1.754 176.322 174.600 -0.052 0.000 1.020 70 S CA 0.640 58.777 58.200 -0.106 0.000 0.965 70 S CB -0.124 63.158 63.200 0.137 0.000 0.798 70 S HN 0.288 nan 8.310 nan 0.000 0.488 71 Q N 0.231 119.983 119.800 -0.080 0.000 2.541 71 Q HA 0.152 4.499 4.340 0.012 0.000 0.215 71 Q C 1.476 177.407 176.000 -0.114 0.000 0.977 71 Q CA 0.756 56.521 55.803 -0.063 0.000 0.934 71 Q CB 0.058 28.767 28.738 -0.048 0.000 0.988 71 Q HN 0.549 nan 8.270 nan 0.000 0.521 72 V N -2.031 117.771 119.914 -0.186 0.000 2.911 72 V HA -0.035 4.092 4.120 0.012 0.000 0.237 72 V C 0.650 176.501 176.094 -0.406 0.000 1.156 72 V CA 0.693 62.791 62.300 -0.336 0.000 1.180 72 V CB 0.026 31.552 31.823 -0.494 0.000 0.932 72 V HN 0.248 nan 8.190 nan 0.000 0.483 73 Y N 1.027 121.231 120.300 -0.159 0.000 2.462 73 Y HA 0.568 5.126 4.550 0.012 0.000 0.261 73 Y C 1.379 177.275 175.900 -0.006 0.000 1.146 73 Y CA 0.566 58.612 58.100 -0.089 0.000 1.283 73 Y CB 0.399 38.782 38.460 -0.128 0.000 1.090 73 Y HN 0.368 nan 8.280 nan 0.000 0.526 74 G N 0.513 109.383 108.800 0.115 0.000 2.610 74 G HA2 -0.218 3.749 3.960 0.012 0.000 0.304 74 G HA3 -0.218 3.749 3.960 0.012 0.000 0.304 74 G C 0.359 175.373 174.900 0.190 0.000 1.309 74 G CA -0.171 45.007 45.100 0.130 0.000 0.906 74 G HN 0.216 nan 8.290 nan 0.000 0.521 75 E N -0.845 119.446 120.200 0.152 0.000 2.072 75 E HA -0.025 4.332 4.350 0.012 0.000 0.191 75 E C 1.401 178.071 176.600 0.116 0.000 0.985 75 E CA 1.205 57.686 56.400 0.136 0.000 0.801 75 E CB 0.429 30.184 29.700 0.092 0.000 0.750 75 E HN 0.467 nan 8.360 nan 0.000 0.452 76 I N 1.235 121.855 120.570 0.084 0.000 2.355 76 I HA 0.240 4.417 4.170 0.012 0.000 0.288 76 I C -0.943 175.134 176.117 -0.066 0.000 0.999 76 I CA -0.808 60.462 61.300 -0.049 0.000 1.163 76 I CB 0.291 38.249 38.000 -0.070 0.000 1.316 76 I HN -0.146 nan 8.210 nan 0.000 0.454 77 F N 5.259 125.085 119.950 -0.206 0.000 2.691 77 F HA 0.845 5.380 4.527 0.013 0.000 0.334 77 F C -0.751 174.860 175.800 -0.315 0.000 1.107 77 F CA -0.786 57.046 58.000 -0.281 0.000 0.991 77 F CB 1.040 39.919 39.000 -0.200 0.000 1.400 77 F HN 0.363 nan 8.300 nan 0.000 0.503 78 S N 0.831 116.439 115.700 -0.154 0.000 2.638 78 S HA 0.871 5.348 4.470 0.012 0.000 0.302 78 S C -1.439 173.168 174.600 0.011 0.000 1.096 78 S CA -0.783 57.299 58.200 -0.196 0.000 0.953 78 S CB 1.900 64.997 63.200 -0.171 0.000 1.107 78 S HN 0.856 nan 8.310 nan 0.000 0.503 79 L N 1.134 122.358 121.223 0.003 0.000 2.422 79 L HA 0.514 4.861 4.340 0.012 0.000 0.264 79 L C -1.546 175.346 176.870 0.036 0.000 0.984 79 L CA -0.730 54.137 54.840 0.045 0.000 0.819 79 L CB 2.298 44.381 42.059 0.039 0.000 1.330 79 L HN 0.757 nan 8.230 nan 0.000 0.410 80 D N 3.758 124.176 120.400 0.030 0.000 2.412 80 D HA 0.346 4.993 4.640 0.012 0.000 0.224 80 D C -0.847 175.448 176.300 -0.008 0.000 1.093 80 D CA -0.045 53.966 54.000 0.019 0.000 0.850 80 D CB 0.829 41.646 40.800 0.028 0.000 1.046 80 D HN 0.303 nan 8.370 nan 0.000 0.507 81 L N 4.859 126.064 121.223 -0.030 0.000 2.371 81 L HA 0.487 4.834 4.340 0.012 0.000 0.262 81 L C 1.409 178.226 176.870 -0.088 0.000 1.054 81 L CA -0.481 54.323 54.840 -0.059 0.000 0.924 81 L CB 0.585 42.621 42.059 -0.039 0.000 1.295 81 L HN 0.725 nan 8.230 nan 0.000 0.441 82 G N 2.466 111.218 108.800 -0.080 0.000 2.559 82 G HA2 -0.297 3.671 3.960 0.012 0.000 0.282 82 G HA3 -0.297 3.671 3.960 0.012 0.000 0.282 82 G C 0.651 175.517 174.900 -0.057 0.000 1.177 82 G CA 0.074 45.046 45.100 -0.212 0.000 0.960 82 G HN 0.690 nan 8.290 nan 0.000 0.540 83 G N -0.055 108.673 108.800 -0.120 0.000 3.453 83 G HA2 0.545 4.512 3.960 0.012 0.000 0.263 83 G HA3 0.545 4.512 3.960 0.012 0.000 0.263 83 G C 0.435 175.305 174.900 -0.051 0.000 1.060 83 G CA 0.207 45.298 45.100 -0.015 0.000 0.793 83 G HN 0.734 nan 8.290 nan 0.000 0.532 84 I N 1.802 122.323 120.570 -0.080 0.000 2.337 84 I HA 0.158 4.335 4.170 0.012 0.000 0.291 84 I C 0.340 176.440 176.117 -0.028 0.000 1.046 84 I CA -0.216 61.048 61.300 -0.060 0.000 1.324 84 I CB 1.618 39.579 38.000 -0.065 0.000 1.409 84 I HN -0.048 nan 8.210 nan 0.000 0.494 85 S N 5.072 120.757 115.700 -0.025 0.000 2.455 85 S HA 0.289 4.766 4.470 0.012 0.000 0.278 85 S C 0.046 174.697 174.600 0.085 0.000 1.216 85 S CA -0.454 57.756 58.200 0.016 0.000 1.055 85 S CB 0.060 63.202 63.200 -0.096 0.000 0.939 85 S HN 0.748 nan 8.310 nan 0.000 0.494 86 T N 1.923 116.533 114.554 0.093 0.000 2.893 86 T HA 0.692 5.049 4.350 0.012 0.000 0.293 86 T C -0.782 173.885 174.700 -0.056 0.000 1.027 86 T CA -0.725 61.378 62.100 0.005 0.000 0.988 86 T CB 1.326 70.145 68.868 -0.081 0.000 1.043 86 T HN 0.298 nan 8.240 nan 0.000 0.461 87 V N 3.128 122.957 119.914 -0.141 0.000 2.581 87 V HA 0.632 4.759 4.120 0.012 0.000 0.303 87 V C -0.355 175.509 176.094 -0.383 0.000 1.041 87 V CA -0.694 61.424 62.300 -0.302 0.000 0.907 87 V CB 1.984 33.651 31.823 -0.260 0.000 0.994 87 V HN 0.929 nan 8.190 nan 0.000 0.442 88 V N 6.109 125.631 119.914 -0.653 0.000 2.417 88 V HA 0.485 4.612 4.120 0.012 0.000 0.291 88 V C -0.232 175.568 176.094 -0.489 0.000 1.024 88 V CA -0.580 61.331 62.300 -0.648 0.000 0.861 88 V CB 1.567 32.776 31.823 -1.023 0.000 0.985 88 V HN 0.605 nan 8.190 nan 0.000 0.436 89 L N 4.926 125.998 121.223 -0.251 0.000 2.289 89 L HA 0.584 4.931 4.340 0.012 0.000 0.285 89 L C -0.405 176.434 176.870 -0.052 0.000 1.049 89 L CA -0.296 54.455 54.840 -0.150 0.000 0.804 89 L CB 1.109 43.077 42.059 -0.152 0.000 1.195 89 L HN 0.637 nan 8.230 nan 0.000 0.428 90 N N 1.443 120.150 118.700 0.011 0.000 2.225 90 N HA 0.759 5.506 4.740 0.012 0.000 0.298 90 N C -0.323 175.240 175.510 0.089 0.000 1.076 90 N CA -0.114 52.987 53.050 0.085 0.000 0.792 90 N CB 2.200 40.788 38.487 0.169 0.000 1.498 90 N HN 0.852 nan 8.380 nan 0.000 0.474 91 G N 0.132 108.999 108.800 0.113 0.000 2.733 91 G HA2 -0.296 3.671 3.960 0.012 0.000 0.686 91 G HA3 -0.296 3.671 3.960 0.012 0.000 0.686 91 G C -0.061 174.926 174.900 0.145 0.000 1.373 91 G CA -0.293 44.902 45.100 0.158 0.000 0.838 91 G HN 0.575 nan 8.290 nan 0.000 0.588 92 Y N 0.950 121.270 120.300 0.032 0.000 2.181 92 Y HA -0.088 4.470 4.550 0.013 0.000 0.288 92 Y C 2.467 178.328 175.900 -0.066 0.000 1.146 92 Y CA 2.741 60.786 58.100 -0.091 0.000 1.164 92 Y CB -0.272 37.974 38.460 -0.356 0.000 0.982 92 Y HN 0.630 nan 8.280 nan 0.000 0.515 93 D N -0.524 119.825 120.400 -0.086 0.000 2.092 93 D HA -0.189 4.458 4.640 0.012 0.000 0.193 93 D C 2.374 178.558 176.300 -0.193 0.000 0.994 93 D CA 2.118 56.021 54.000 -0.162 0.000 0.828 93 D CB -0.530 40.286 40.800 0.027 0.000 0.963 93 D HN 0.284 nan 8.370 nan 0.000 0.450 94 V N 0.272 120.117 119.914 -0.114 0.000 2.453 94 V HA -0.147 3.980 4.120 0.012 0.000 0.247 94 V C 2.523 178.490 176.094 -0.213 0.000 1.048 94 V CA 0.756 62.977 62.300 -0.131 0.000 1.049 94 V CB -0.339 31.438 31.823 -0.076 0.000 0.672 94 V HN 0.066 nan 8.190 nan 0.000 0.457 95 V N 0.265 120.061 119.914 -0.197 0.000 2.287 95 V HA -0.327 3.800 4.120 0.012 0.000 0.248 95 V C 2.438 178.354 176.094 -0.297 0.000 1.053 95 V CA 2.510 64.679 62.300 -0.218 0.000 1.027 95 V CB -0.683 31.073 31.823 -0.111 0.000 0.646 95 V HN 0.557 nan 8.190 nan 0.000 0.447 96 K N 0.087 120.255 120.400 -0.387 0.000 2.026 96 K HA -0.264 4.063 4.320 0.012 0.000 0.208 96 K C 2.210 178.578 176.600 -0.386 0.000 1.048 96 K CA 1.840 57.854 56.287 -0.456 0.000 0.929 96 K CB -0.148 31.930 32.500 -0.703 0.000 0.713 96 K HN 0.438 nan 8.250 nan 0.000 0.439 97 E N 0.702 120.754 120.200 -0.247 0.000 2.065 97 E HA -0.223 4.134 4.350 0.012 0.000 0.201 97 E C 1.749 178.209 176.600 -0.233 0.000 1.016 97 E CA 2.296 58.646 56.400 -0.084 0.000 0.818 97 E CB -0.542 29.104 29.700 -0.090 0.000 0.749 97 E HN 0.458 nan 8.360 nan 0.000 0.453 98 C N -0.272 118.748 119.300 -0.467 0.000 2.522 98 C HA 0.154 4.621 4.460 0.012 0.000 0.280 98 C C 2.735 177.328 174.990 -0.660 0.000 1.303 98 C CA 0.268 58.730 59.018 -0.928 0.000 1.709 98 C CB -0.994 25.821 27.740 -1.542 0.000 2.071 98 C HN 0.417 nan 8.230 nan 0.000 0.492 99 L N 0.363 121.304 121.223 -0.470 0.000 2.179 99 L HA -0.019 4.328 4.340 0.012 0.000 0.208 99 L C 2.390 179.141 176.870 -0.198 0.000 1.096 99 L CA 1.018 55.675 54.840 -0.306 0.000 0.779 99 L CB -0.482 41.413 42.059 -0.272 0.000 0.922 99 L HN 0.230 nan 8.230 nan 0.000 0.443 100 V N -1.170 118.589 119.914 -0.258 0.000 2.484 100 V HA -0.136 3.992 4.120 0.012 0.000 0.236 100 V C 2.136 178.108 176.094 -0.204 0.000 1.062 100 V CA 1.067 63.212 62.300 -0.257 0.000 1.081 100 V CB -0.526 31.048 31.823 -0.415 0.000 0.751 100 V HN 0.340 nan 8.190 nan 0.000 0.484 101 H N 0.044 119.061 119.070 -0.089 0.000 2.389 101 H HA -0.012 4.551 4.556 0.011 0.000 0.299 101 H C 1.494 176.807 175.328 -0.026 0.000 1.081 101 H CA 1.159 57.174 56.048 -0.056 0.000 1.345 101 H CB 0.205 29.924 29.762 -0.071 0.000 1.393 101 H HN 0.411 nan 8.280 nan 0.000 0.520 102 Q N 0.710 120.552 119.800 0.069 0.000 2.225 102 Q HA 0.074 4.421 4.340 0.012 0.000 0.259 102 Q C 1.425 177.512 176.000 0.145 0.000 0.872 102 Q CA 0.142 56.023 55.803 0.129 0.000 1.042 102 Q CB 0.875 29.740 28.738 0.212 0.000 1.142 102 Q HN 0.443 nan 8.270 nan 0.000 0.463 103 S N 0.378 116.103 115.700 0.041 0.000 2.402 103 S HA -0.208 4.269 4.470 0.012 0.000 0.233 103 S C 1.501 176.068 174.600 -0.055 0.000 1.030 103 S CA 1.129 59.326 58.200 -0.005 0.000 1.003 103 S CB 0.030 63.220 63.200 -0.016 0.000 0.813 103 S HN 0.295 nan 8.310 nan 0.000 0.477 104 E N 1.154 121.344 120.200 -0.017 0.000 2.285 104 E HA 0.150 4.507 4.350 0.012 0.000 0.194 104 E C 1.909 178.445 176.600 -0.108 0.000 0.997 104 E CA 0.663 57.022 56.400 -0.067 0.000 0.845 104 E CB -0.324 29.411 29.700 0.057 0.000 0.782 104 E HN 0.728 nan 8.360 nan 0.000 0.491 105 I N -1.145 119.403 120.570 -0.037 0.000 3.035 105 I HA -0.050 4.127 4.170 0.012 0.000 0.271 105 I C 1.070 176.989 176.117 -0.331 0.000 1.190 105 I CA 0.468 61.678 61.300 -0.151 0.000 1.472 105 I CB 0.046 37.960 38.000 -0.143 0.000 1.116 105 I HN -0.107 nan 8.210 nan 0.000 0.443 106 F N 0.811 120.658 119.950 -0.172 0.000 2.647 106 F HA 0.379 4.916 4.527 0.017 0.000 0.300 106 F C 1.698 177.392 175.800 -0.178 0.000 1.106 106 F CA -0.209 57.690 58.000 -0.168 0.000 1.313 106 F CB 0.213 39.092 39.000 -0.202 0.000 1.007 106 F HN -0.094 nan 8.300 nan 0.000 0.536 107 A N -0.817 121.860 122.820 -0.238 0.000 2.462 107 A HA 0.167 4.494 4.320 0.012 0.000 0.261 107 A C 0.225 177.575 177.584 -0.390 0.000 1.323 107 A CA -0.013 51.768 52.037 -0.425 0.000 0.913 107 A CB -0.448 17.887 19.000 -1.107 0.000 1.028 107 A HN 0.105 nan 8.150 nan 0.000 0.511 108 D N -0.052 120.260 120.400 -0.147 0.000 2.442 108 D HA 0.487 5.134 4.640 0.012 0.000 0.254 108 D C -0.212 176.066 176.300 -0.037 0.000 1.069 108 D CA -0.389 53.564 54.000 -0.079 0.000 1.017 108 D CB 0.931 41.704 40.800 -0.045 0.000 1.172 108 D HN 0.014 nan 8.370 nan 0.000 0.561 109 R N 1.125 121.610 120.500 -0.025 0.000 2.562 109 R HA 0.466 4.813 4.340 0.012 0.000 0.298 109 R C -2.275 174.077 176.300 0.087 0.000 0.961 109 R CA -1.938 54.162 56.100 -0.001 0.000 0.881 109 R CB 1.325 31.587 30.300 -0.063 0.000 1.159 109 R HN 0.339 nan 8.270 nan 0.000 0.450 110 P HA 0.132 nan 4.420 nan 0.000 0.275 110 P C -0.212 177.223 177.300 0.225 0.000 1.228 110 P CA -0.330 62.883 63.100 0.188 0.000 0.786 110 P CB 0.628 32.470 31.700 0.236 0.000 0.927 111 C N 4.091 123.467 119.300 0.127 0.000 2.861 111 C HA 0.248 4.715 4.460 0.012 0.000 0.542 111 C C 0.990 176.006 174.990 0.042 0.000 1.074 111 C CA -0.358 58.721 59.018 0.101 0.000 1.232 111 C CB -2.487 25.287 27.740 0.055 0.000 1.433 111 C HN 0.399 nan 8.230 nan 0.000 0.606 112 L N 2.798 124.030 121.223 0.015 0.000 2.349 112 L HA 0.220 4.568 4.340 0.012 0.000 0.275 112 L C -1.088 175.694 176.870 -0.147 0.000 1.115 112 L CA -1.392 53.345 54.840 -0.172 0.000 0.820 112 L CB 0.556 42.336 42.059 -0.465 0.000 1.135 112 L HN 0.139 nan 8.230 nan 0.000 0.445 113 P HA -0.271 nan 4.420 nan 0.000 0.219 113 P C 1.621 178.970 177.300 0.081 0.000 1.158 113 P CA 1.211 64.285 63.100 -0.043 0.000 0.895 113 P CB 0.166 31.760 31.700 -0.177 0.000 0.792 114 L N -1.444 119.816 121.223 0.061 0.000 2.013 114 L HA -0.173 4.175 4.340 0.012 0.000 0.212 114 L C 2.335 179.264 176.870 0.098 0.000 1.073 114 L CA 1.863 56.755 54.840 0.088 0.000 0.753 114 L CB -1.333 40.659 42.059 -0.112 0.000 0.890 114 L HN -0.083 nan 8.230 nan 0.000 0.432 115 F N -1.780 118.185 119.950 0.027 0.000 2.146 115 F HA -0.249 4.284 4.527 0.010 0.000 0.298 115 F C 2.472 178.241 175.800 -0.052 0.000 1.096 115 F CA 0.820 58.803 58.000 -0.029 0.000 1.275 115 F CB -0.378 38.603 39.000 -0.033 0.000 1.008 115 F HN 0.179 nan 8.300 nan 0.000 0.480 116 M N 1.208 120.899 119.600 0.151 0.000 2.108 116 M HA -0.231 4.256 4.480 0.012 0.000 0.261 116 M C 2.050 178.361 176.300 0.019 0.000 1.066 116 M CA 1.789 57.127 55.300 0.062 0.000 1.107 116 M CB -0.318 32.308 32.600 0.044 0.000 1.356 116 M HN -0.084 nan 8.290 nan 0.000 0.406 117 K N -0.856 119.566 120.400 0.036 0.000 2.057 117 K HA -0.108 4.219 4.320 0.012 0.000 0.206 117 K C 1.719 178.296 176.600 -0.037 0.000 1.050 117 K CA 1.452 57.735 56.287 -0.008 0.000 0.935 117 K CB 0.015 32.515 32.500 -0.001 0.000 0.715 117 K HN 0.251 nan 8.250 nan 0.000 0.439 118 M N -0.032 119.559 119.600 -0.016 0.000 2.098 118 M HA -0.040 4.447 4.480 0.012 0.000 0.262 118 M C 2.021 178.083 176.300 -0.396 0.000 1.072 118 M CA 2.120 57.372 55.300 -0.080 0.000 1.133 118 M CB -0.773 31.832 32.600 0.009 0.000 1.344 118 M HN 0.395 nan 8.290 nan 0.000 0.414 119 T N -4.013 110.234 114.554 -0.512 0.000 3.058 119 T HA 0.244 4.601 4.350 0.012 0.000 0.278 119 T C 0.753 175.148 174.700 -0.509 0.000 0.974 119 T CA 0.032 61.467 62.100 -1.109 0.000 0.893 119 T CB 0.343 68.741 68.868 -0.783 0.000 1.138 119 T HN 0.308 nan 8.240 nan 0.000 0.529 120 K N 1.976 122.257 120.400 -0.199 0.000 3.069 120 K HA -0.207 4.120 4.320 0.012 0.000 0.267 120 K C 0.502 177.094 176.600 -0.014 0.000 1.082 120 K CA 0.887 57.150 56.287 -0.040 0.000 0.782 120 K CB -1.964 30.559 32.500 0.040 0.000 1.230 120 K HN 0.381 nan 8.250 nan 0.000 0.488 121 M N -2.897 116.684 119.600 -0.032 0.000 2.545 121 M HA -0.230 4.257 4.480 0.012 0.000 0.192 121 M C 0.829 177.129 176.300 -0.001 0.000 0.512 121 M CA 1.699 56.995 55.300 -0.006 0.000 0.508 121 M CB -2.702 29.920 32.600 0.037 0.000 1.844 121 M HN 0.586 nan 8.290 nan 0.000 0.756 122 G N -0.886 107.906 108.800 -0.014 0.000 3.022 122 G HA2 0.655 4.622 3.960 0.012 0.000 0.157 122 G HA3 0.655 4.622 3.960 0.012 0.000 0.157 122 G C 0.926 175.812 174.900 -0.023 0.000 1.468 122 G CA 0.583 45.695 45.100 0.020 0.000 1.058 122 G HN 0.961 nan 8.290 nan 0.000 0.581 123 G N -0.659 108.124 108.800 -0.029 0.000 2.685 123 G HA2 -0.128 3.839 3.960 0.012 0.000 0.329 123 G HA3 -0.128 3.839 3.960 0.012 0.000 0.329 123 G C 0.785 175.574 174.900 -0.185 0.000 1.271 123 G CA 1.647 46.699 45.100 -0.080 0.000 1.003 123 G HN 1.600 nan 8.290 nan 0.000 0.549 124 L N -1.847 119.388 121.223 0.020 0.000 2.865 124 L HA 0.553 4.900 4.340 0.012 0.000 0.167 124 L C 2.328 179.295 176.870 0.161 0.000 1.135 124 L CA 1.507 56.412 54.840 0.109 0.000 0.895 124 L CB -0.745 41.381 42.059 0.112 0.000 1.643 124 L HN 0.726 nan 8.230 nan 0.000 0.518 125 L N 0.538 121.803 121.223 0.069 0.000 2.042 125 L HA -0.095 4.253 4.340 0.012 0.000 0.210 125 L C 0.728 177.550 176.870 -0.080 0.000 1.076 125 L CA 1.777 56.622 54.840 0.007 0.000 0.749 125 L CB -0.208 41.824 42.059 -0.046 0.000 0.893 125 L HN 0.412 nan 8.230 nan 0.000 0.432 126 N N -0.196 118.425 118.700 -0.131 0.000 2.321 126 N HA 0.097 4.844 4.740 0.012 0.000 0.242 126 N C -0.240 175.213 175.510 -0.094 0.000 1.141 126 N CA 0.043 52.954 53.050 -0.231 0.000 0.864 126 N CB 0.280 38.502 38.487 -0.441 0.000 1.100 126 N HN 0.192 nan 8.380 nan 0.000 0.510 127 S N 0.430 116.140 115.700 0.016 0.000 2.593 127 S HA 0.269 4.746 4.470 0.012 0.000 0.269 127 S C 0.490 175.120 174.600 0.051 0.000 1.334 127 S CA -0.458 57.789 58.200 0.078 0.000 1.015 127 S CB 0.774 64.120 63.200 0.244 0.000 0.912 127 S HN 0.122 nan 8.310 nan 0.000 0.541 128 R N 1.512 122.052 120.500 0.066 0.000 2.582 128 R HA 0.155 4.502 4.340 0.012 0.000 0.271 128 R C -0.680 175.670 176.300 0.083 0.000 1.078 128 R CA -0.265 55.871 56.100 0.060 0.000 1.127 128 R CB 0.097 30.434 30.300 0.061 0.000 1.038 128 R HN 0.706 nan 8.270 nan 0.000 0.500 129 Y N 0.420 120.653 120.300 -0.113 0.000 2.465 129 Y HA 0.311 4.866 4.550 0.009 0.000 0.331 129 Y C 0.746 176.649 175.900 0.005 0.000 1.102 129 Y CA 1.541 59.545 58.100 -0.160 0.000 1.358 129 Y CB 0.367 38.696 38.460 -0.219 0.000 1.213 129 Y HN 0.835 nan 8.280 nan 0.000 0.525 130 G N 4.836 113.464 108.800 -0.285 0.000 2.351 130 G HA2 -0.021 3.946 3.960 0.012 0.000 0.279 130 G HA3 -0.021 3.946 3.960 0.012 0.000 0.279 130 G C -0.090 174.789 174.900 -0.036 0.000 1.297 130 G CA -0.370 44.647 45.100 -0.139 0.000 0.886 130 G HN 0.631 nan 8.290 nan 0.000 0.493 131 R N -0.331 120.164 120.500 -0.009 0.000 2.073 131 R HA 0.024 4.372 4.340 0.012 0.000 0.234 131 R C 2.639 178.945 176.300 0.010 0.000 1.134 131 R CA 2.910 59.009 56.100 -0.002 0.000 0.952 131 R CB -1.011 29.287 30.300 -0.004 0.000 0.850 131 R HN 0.796 nan 8.270 nan 0.000 0.433 132 G N 0.082 108.908 108.800 0.043 0.000 2.476 132 G HA2 -0.346 3.621 3.960 0.012 0.000 0.218 132 G HA3 -0.346 3.621 3.960 0.012 0.000 0.218 132 G C 1.177 176.175 174.900 0.164 0.000 1.164 132 G CA 0.933 46.082 45.100 0.081 0.000 0.768 132 G HN 0.625 nan 8.290 nan 0.000 0.560 133 W N 1.030 122.323 121.300 -0.011 0.000 2.354 133 W HA -0.102 4.564 4.660 0.012 0.000 0.315 133 W C 2.568 179.099 176.519 0.020 0.000 1.206 133 W CA 2.054 59.407 57.345 0.013 0.000 1.290 133 W CB -0.484 28.979 29.460 0.004 0.000 1.152 133 W HN 0.043 nan 8.180 nan 0.000 0.489 134 V N 1.219 121.135 119.914 0.003 0.000 2.332 134 V HA -0.334 3.793 4.120 0.012 0.000 0.248 134 V C 2.074 178.009 176.094 -0.266 0.000 1.055 134 V CA 2.396 64.557 62.300 -0.231 0.000 1.038 134 V CB -1.049 30.767 31.823 -0.013 0.000 0.651 134 V HN 0.106 nan 8.190 nan 0.000 0.450 135 D N -0.808 119.475 120.400 -0.194 0.000 2.097 135 D HA -0.154 4.494 4.640 0.012 0.000 0.195 135 D C 2.133 178.246 176.300 -0.311 0.000 0.989 135 D CA 1.669 55.511 54.000 -0.263 0.000 0.827 135 D CB -0.289 40.191 40.800 -0.533 0.000 0.966 135 D HN 0.584 nan 8.370 nan 0.000 0.456 136 H N -0.395 118.482 119.070 -0.321 0.000 2.395 136 H HA 0.035 4.598 4.556 0.011 0.000 0.299 136 H C 2.014 177.257 175.328 -0.142 0.000 1.070 136 H CA 1.211 57.183 56.048 -0.128 0.000 1.356 136 H CB 0.138 29.873 29.762 -0.045 0.000 1.401 136 H HN -0.094 nan 8.280 nan 0.000 0.524 137 R N 1.168 121.461 120.500 -0.345 0.000 2.083 137 R HA -0.102 4.246 4.340 0.012 0.000 0.237 137 R C 2.292 178.437 176.300 -0.258 0.000 1.137 137 R CA 1.661 57.459 56.100 -0.504 0.000 0.951 137 R CB -0.200 29.324 30.300 -1.293 0.000 0.851 137 R HN 0.179 nan 8.270 nan 0.000 0.434 138 R N -0.452 119.910 120.500 -0.231 0.000 2.075 138 R HA -0.086 4.262 4.340 0.012 0.000 0.232 138 R C 2.131 178.426 176.300 -0.007 0.000 1.126 138 R CA 1.449 57.486 56.100 -0.105 0.000 0.963 138 R CB -0.499 29.745 30.300 -0.093 0.000 0.858 138 R HN 0.289 nan 8.270 nan 0.000 0.435 139 L N 0.349 121.598 121.223 0.044 0.000 2.127 139 L HA -0.094 4.253 4.340 0.012 0.000 0.211 139 L C 2.004 179.066 176.870 0.320 0.000 1.089 139 L CA 2.120 57.038 54.840 0.131 0.000 0.757 139 L CB -0.592 41.548 42.059 0.134 0.000 0.899 139 L HN 0.241 nan 8.230 nan 0.000 0.434 140 A N -1.417 121.598 122.820 0.324 0.000 1.855 140 A HA -0.068 4.260 4.320 0.012 0.000 0.213 140 A C 2.222 179.921 177.584 0.192 0.000 1.195 140 A CA 1.578 53.818 52.037 0.337 0.000 0.610 140 A CB -1.021 18.020 19.000 0.070 0.000 0.837 140 A HN 0.237 nan 8.150 nan 0.000 0.444 141 V N 1.374 121.316 119.914 0.048 0.000 2.282 141 V HA -0.304 3.823 4.120 0.012 0.000 0.249 141 V C 2.304 178.456 176.094 0.098 0.000 1.057 141 V CA 2.309 64.635 62.300 0.042 0.000 1.032 141 V CB -1.071 30.757 31.823 0.007 0.000 0.645 141 V HN 0.550 nan 8.190 nan 0.000 0.447 142 N N 0.099 118.846 118.700 0.077 0.000 2.166 142 N HA -0.116 4.631 4.740 0.012 0.000 0.186 142 N C 2.062 177.597 175.510 0.041 0.000 1.019 142 N CA 1.719 54.784 53.050 0.025 0.000 0.856 142 N CB -0.408 38.059 38.487 -0.034 0.000 0.993 142 N HN 0.416 nan 8.380 nan 0.000 0.426 143 S N 0.123 115.957 115.700 0.222 0.000 2.387 143 S HA 0.057 4.534 4.470 0.012 0.000 0.226 143 S C 1.525 176.293 174.600 0.280 0.000 1.026 143 S CA 0.426 58.849 58.200 0.371 0.000 0.972 143 S CB -0.199 63.492 63.200 0.817 0.000 0.814 143 S HN 0.211 nan 8.310 nan 0.000 0.477 144 F N 1.728 121.675 119.950 -0.004 0.000 2.325 144 F HA 0.128 4.662 4.527 0.012 0.000 0.299 144 F C 2.362 177.751 175.800 -0.685 0.000 1.090 144 F CA 0.555 58.432 58.000 -0.204 0.000 1.392 144 F CB -0.266 38.694 39.000 -0.066 0.000 1.053 144 F HN 0.062 nan 8.300 nan 0.000 0.521 145 R N -1.223 119.022 120.500 -0.425 0.000 2.052 145 R HA -0.180 4.168 4.340 0.012 0.000 0.226 145 R C 2.269 178.299 176.300 -0.450 0.000 1.145 145 R CA 1.343 57.058 56.100 -0.641 0.000 0.952 145 R CB -0.784 29.377 30.300 -0.232 0.000 0.847 145 R HN 0.255 nan 8.270 nan 0.000 0.431 146 Y N -0.082 119.941 120.300 -0.462 0.000 2.242 146 Y HA -0.117 4.441 4.550 0.012 0.000 0.291 146 Y C 1.231 176.777 175.900 -0.590 0.000 1.137 146 Y CA 1.677 59.445 58.100 -0.554 0.000 1.181 146 Y CB 0.044 38.071 38.460 -0.722 0.000 0.989 146 Y HN 0.060 nan 8.280 nan 0.000 0.527 147 F N -1.408 118.427 119.950 -0.193 0.000 2.746 147 F HA 0.276 4.810 4.527 0.011 0.000 0.297 147 F C 1.809 177.366 175.800 -0.406 0.000 1.113 147 F CA 0.205 58.058 58.000 -0.245 0.000 1.367 147 F CB 0.018 38.955 39.000 -0.105 0.000 1.111 147 F HN 0.020 nan 8.300 nan 0.000 0.590 148 G N -0.275 108.198 108.800 -0.544 0.000 3.157 148 G HA2 0.020 3.987 3.960 0.012 0.000 0.206 148 G HA3 0.020 3.987 3.960 0.012 0.000 0.206 148 G C 0.558 174.696 174.900 -1.270 0.000 1.903 148 G CA 0.102 44.447 45.100 -1.258 0.000 0.771 148 G HN 0.265 nan 8.290 nan 0.000 0.750 149 Y N 0.718 120.494 120.300 -0.874 0.000 2.571 149 Y HA 0.250 4.806 4.550 0.011 0.000 0.294 149 Y C 2.264 178.109 175.900 -0.092 0.000 1.141 149 Y CA 0.185 58.107 58.100 -0.296 0.000 1.308 149 Y CB -0.863 37.573 38.460 -0.040 0.000 1.002 149 Y HN 0.215 nan 8.280 nan 0.000 0.551 150 G N 0.102 108.759 108.800 -0.238 0.000 2.598 150 G HA2 -0.042 3.925 3.960 0.012 0.000 0.215 150 G HA3 -0.042 3.925 3.960 0.012 0.000 0.215 150 G C 0.482 175.326 174.900 -0.094 0.000 1.131 150 G CA -0.150 44.887 45.100 -0.104 0.000 0.785 150 G HN 0.443 nan 8.290 nan 0.000 0.539 151 Q N -0.432 119.301 119.800 -0.112 0.000 2.222 151 Q HA 0.351 4.698 4.340 0.012 0.000 0.252 151 Q C 0.611 176.651 176.000 0.067 0.000 0.926 151 Q CA -0.528 55.243 55.803 -0.054 0.000 0.899 151 Q CB 1.739 30.434 28.738 -0.072 0.000 1.250 151 Q HN 0.087 nan 8.270 nan 0.000 0.441 152 K N 0.360 120.790 120.400 0.051 0.000 2.155 152 K HA -0.089 4.238 4.320 0.012 0.000 0.203 152 K C 1.677 178.334 176.600 0.095 0.000 1.052 152 K CA 1.476 57.809 56.287 0.076 0.000 0.948 152 K CB 0.148 32.676 32.500 0.047 0.000 0.728 152 K HN 0.577 nan 8.250 nan 0.000 0.448 153 S N 0.075 115.829 115.700 0.090 0.000 2.593 153 S HA -0.013 4.464 4.470 0.012 0.000 0.217 153 S C 1.514 176.178 174.600 0.107 0.000 0.966 153 S CA -0.159 58.088 58.200 0.080 0.000 0.914 153 S CB -0.318 62.915 63.200 0.055 0.000 0.776 153 S HN 0.230 nan 8.310 nan 0.000 0.523 154 F N 2.993 122.951 119.950 0.014 0.000 2.113 154 F HA 0.043 4.578 4.527 0.012 0.000 0.297 154 F C 2.369 178.182 175.800 0.022 0.000 1.103 154 F CA 1.663 59.673 58.000 0.017 0.000 1.248 154 F CB -0.469 38.544 39.000 0.022 0.000 0.999 154 F HN 0.318 nan 8.300 nan 0.000 0.475 155 E N 0.064 120.286 120.200 0.037 0.000 2.130 155 E HA -0.254 4.103 4.350 0.012 0.000 0.196 155 E C 2.101 178.622 176.600 -0.132 0.000 0.998 155 E CA 1.777 58.139 56.400 -0.064 0.000 0.806 155 E CB -0.255 29.492 29.700 0.079 0.000 0.738 155 E HN 0.522 nan 8.360 nan 0.000 0.459 156 S N 0.059 115.711 115.700 -0.080 0.000 2.428 156 S HA -0.093 4.384 4.470 0.012 0.000 0.230 156 S C 1.731 176.258 174.600 -0.122 0.000 1.014 156 S CA 0.848 59.004 58.200 -0.074 0.000 0.957 156 S CB -0.103 63.080 63.200 -0.028 0.000 0.784 156 S HN 0.220 nan 8.310 nan 0.000 0.499 157 K N 1.010 121.296 120.400 -0.190 0.000 2.155 157 K HA 0.182 4.509 4.320 0.012 0.000 0.203 157 K C 1.927 178.378 176.600 -0.249 0.000 1.052 157 K CA 1.150 57.316 56.287 -0.201 0.000 0.948 157 K CB -0.382 31.985 32.500 -0.223 0.000 0.728 157 K HN 0.415 nan 8.250 nan 0.000 0.448 158 I N 1.128 121.460 120.570 -0.396 0.000 2.226 158 I HA -0.287 3.890 4.170 0.012 0.000 0.245 158 I C 2.146 178.097 176.117 -0.276 0.000 1.100 158 I CA 1.275 62.368 61.300 -0.345 0.000 1.374 158 I CB -0.244 37.525 38.000 -0.385 0.000 1.057 158 I HN 0.106 nan 8.210 nan 0.000 0.413 159 L N 0.266 121.369 121.223 -0.201 0.000 2.093 159 L HA -0.169 4.178 4.340 0.012 0.000 0.208 159 L C 2.501 179.316 176.870 -0.093 0.000 1.085 159 L CA 1.247 56.002 54.840 -0.141 0.000 0.755 159 L CB -0.496 41.511 42.059 -0.087 0.000 0.904 159 L HN 0.228 nan 8.230 nan 0.000 0.435 160 E N -0.212 119.940 120.200 -0.080 0.000 2.118 160 E HA -0.291 4.066 4.350 0.012 0.000 0.195 160 E C 2.001 178.623 176.600 0.038 0.000 0.992 160 E CA 1.369 57.725 56.400 -0.073 0.000 0.804 160 E CB 0.026 29.715 29.700 -0.019 0.000 0.741 160 E HN 0.332 nan 8.360 nan 0.000 0.458 161 E N 0.191 120.483 120.200 0.154 0.000 2.072 161 E HA -0.136 4.221 4.350 0.012 0.000 0.190 161 E C 2.119 178.983 176.600 0.439 0.000 0.982 161 E CA 1.841 58.476 56.400 0.392 0.000 0.803 161 E CB -0.265 29.642 29.700 0.345 0.000 0.755 161 E HN 0.322 nan 8.360 nan 0.000 0.453 162 T N -1.274 113.378 114.554 0.163 0.000 2.803 162 T HA -0.188 4.169 4.350 0.012 0.000 0.269 162 T C 1.924 176.838 174.700 0.356 0.000 1.052 162 T CA 1.523 63.784 62.100 0.268 0.000 1.136 162 T CB -0.220 68.636 68.868 -0.020 0.000 0.864 162 T HN 0.095 nan 8.240 nan 0.000 0.467 163 K N 0.039 120.528 120.400 0.150 0.000 2.031 163 K HA 0.019 4.346 4.320 0.012 0.000 0.205 163 K C 2.014 178.658 176.600 0.072 0.000 1.049 163 K CA 1.033 57.342 56.287 0.036 0.000 0.939 163 K CB -0.341 32.061 32.500 -0.164 0.000 0.717 163 K HN 0.441 nan 8.250 nan 0.000 0.438 164 F N 0.394 120.437 119.950 0.155 0.000 2.091 164 F HA -0.261 4.273 4.527 0.012 0.000 0.299 164 F C 2.271 178.286 175.800 0.359 0.000 1.103 164 F CA 1.239 59.302 58.000 0.105 0.000 1.228 164 F CB -0.487 38.440 39.000 -0.122 0.000 0.984 164 F HN 0.087 nan 8.300 nan 0.000 0.477 165 F N 1.620 121.910 119.950 0.568 0.000 2.046 165 F HA -0.276 4.258 4.527 0.012 0.000 0.297 165 F C 2.286 178.296 175.800 0.350 0.000 1.123 165 F CA 1.872 60.172 58.000 0.500 0.000 1.199 165 F CB -0.842 38.469 39.000 0.518 0.000 0.972 165 F HN -0.135 nan 8.300 nan 0.000 0.474 166 N N 0.585 119.487 118.700 0.338 0.000 2.244 166 N HA -0.148 4.599 4.740 0.012 0.000 0.183 166 N C 1.427 177.071 175.510 0.224 0.000 1.016 166 N CA 1.460 54.675 53.050 0.276 0.000 0.866 166 N CB -0.604 38.113 38.487 0.382 0.000 0.980 166 N HN 0.363 nan 8.380 nan 0.000 0.430 167 D N 0.764 121.266 120.400 0.168 0.000 2.097 167 D HA -0.019 4.628 4.640 0.012 0.000 0.197 167 D C 1.858 178.193 176.300 0.057 0.000 0.984 167 D CA 1.070 55.134 54.000 0.107 0.000 0.826 167 D CB -0.400 40.444 40.800 0.073 0.000 0.973 167 D HN 0.190 nan 8.370 nan 0.000 0.460 168 A N 0.809 123.675 122.820 0.076 0.000 1.908 168 A HA -0.168 4.159 4.320 0.012 0.000 0.218 168 A C 2.365 179.852 177.584 -0.161 0.000 1.181 168 A CA 1.028 53.064 52.037 -0.002 0.000 0.627 168 A CB -0.784 18.306 19.000 0.149 0.000 0.818 168 A HN 0.213 nan 8.150 nan 0.000 0.445 169 I N -0.793 119.640 120.570 -0.229 0.000 2.226 169 I HA -0.227 3.951 4.170 0.012 0.000 0.245 169 I C 2.514 178.511 176.117 -0.199 0.000 1.100 169 I CA 1.790 62.873 61.300 -0.360 0.000 1.374 169 I CB -0.294 37.328 38.000 -0.630 0.000 1.057 169 I HN 0.367 nan 8.210 nan 0.000 0.413 170 E N 1.000 121.200 120.200 -0.000 0.000 2.268 170 E HA -0.195 4.162 4.350 0.012 0.000 0.195 170 E C 2.054 178.637 176.600 -0.028 0.000 0.995 170 E CA 1.711 58.175 56.400 0.105 0.000 0.836 170 E CB -0.339 29.493 29.700 0.221 0.000 0.763 170 E HN 0.552 nan 8.360 nan 0.000 0.491 171 T N -2.152 112.323 114.554 -0.131 0.000 2.849 171 T HA -0.214 4.143 4.350 0.012 0.000 0.270 171 T C 1.627 176.126 174.700 -0.334 0.000 1.066 171 T CA 1.233 63.190 62.100 -0.238 0.000 1.130 171 T CB -0.705 67.967 68.868 -0.326 0.000 0.864 171 T HN 0.294 nan 8.240 nan 0.000 0.481 172 Y N 1.976 122.101 120.300 -0.292 0.000 2.571 172 Y HA 0.180 4.737 4.550 0.012 0.000 0.294 172 Y C 1.131 176.948 175.900 -0.137 0.000 1.141 172 Y CA 0.200 58.124 58.100 -0.293 0.000 1.308 172 Y CB -0.237 37.898 38.460 -0.543 0.000 1.002 172 Y HN 0.151 nan 8.280 nan 0.000 0.551 173 K N 0.234 120.650 120.400 0.027 0.000 3.311 173 K HA -0.288 4.039 4.320 0.012 0.000 0.270 173 K C 1.117 177.758 176.600 0.067 0.000 0.927 173 K CA 0.633 56.942 56.287 0.036 0.000 0.706 173 K CB -2.099 30.402 32.500 0.003 0.000 1.418 173 K HN 0.738 nan 8.250 nan 0.000 0.459 174 G N -0.216 108.639 108.800 0.092 0.000 2.253 174 G HA2 -0.363 3.604 3.960 0.012 0.000 0.251 174 G HA3 -0.363 3.604 3.960 0.012 0.000 0.251 174 G C 0.240 175.186 174.900 0.077 0.000 0.998 174 G CA 0.510 45.666 45.100 0.092 0.000 0.621 174 G HN 0.428 nan 8.290 nan 0.000 0.524 175 R N 1.712 122.270 120.500 0.097 0.000 2.594 175 R HA 0.371 4.718 4.340 0.012 0.000 0.272 175 R C -2.102 174.257 176.300 0.097 0.000 1.074 175 R CA -0.885 55.269 56.100 0.089 0.000 1.105 175 R CB 0.410 30.780 30.300 0.118 0.000 1.008 175 R HN 0.221 nan 8.270 nan 0.000 0.472 176 P HA 0.101 nan 4.420 nan 0.000 0.276 176 P C -1.086 176.231 177.300 0.028 0.000 1.230 176 P CA 0.158 63.252 63.100 -0.010 0.000 0.776 176 P CB 0.476 32.145 31.700 -0.051 0.000 0.888 177 F N -0.488 119.282 119.950 -0.300 0.000 2.779 177 F HA 0.548 5.083 4.527 0.012 0.000 0.316 177 F C -1.609 174.007 175.800 -0.305 0.000 1.164 177 F CA -1.215 56.536 58.000 -0.415 0.000 0.924 177 F CB 1.099 39.514 39.000 -0.975 0.000 1.348 177 F HN 0.071 nan 8.300 nan 0.000 0.467 178 D N 1.142 121.309 120.400 -0.388 0.000 2.329 178 D HA 0.255 4.903 4.640 0.012 0.000 0.232 178 D C 0.186 176.264 176.300 -0.370 0.000 1.088 178 D CA -0.240 53.503 54.000 -0.429 0.000 0.835 178 D CB 1.014 41.666 40.800 -0.245 0.000 1.078 178 D HN 0.584 nan 8.370 nan 0.000 0.495 179 F N 2.609 122.141 119.950 -0.697 0.000 2.451 179 F HA -0.076 4.458 4.527 0.012 0.000 0.299 179 F C 2.485 178.203 175.800 -0.138 0.000 1.101 179 F CA 0.501 58.278 58.000 -0.371 0.000 1.436 179 F CB 0.266 39.056 39.000 -0.350 0.000 1.074 179 F HN 0.379 nan 8.300 nan 0.000 0.553 180 K N 0.293 120.663 120.400 -0.051 0.000 2.020 180 K HA -0.326 4.001 4.320 0.012 0.000 0.212 180 K C 2.208 178.794 176.600 -0.024 0.000 1.050 180 K CA 1.959 58.217 56.287 -0.048 0.000 0.929 180 K CB -0.185 32.255 32.500 -0.101 0.000 0.714 180 K HN 0.108 nan 8.250 nan 0.000 0.443 181 Q N 0.852 120.635 119.800 -0.029 0.000 2.050 181 Q HA -0.100 4.247 4.340 0.012 0.000 0.202 181 Q C 2.024 177.986 176.000 -0.064 0.000 0.980 181 Q CA 1.694 57.476 55.803 -0.036 0.000 0.840 181 Q CB -0.261 28.463 28.738 -0.023 0.000 0.898 181 Q HN 0.416 nan 8.270 nan 0.000 0.424 182 L N -0.485 120.710 121.223 -0.046 0.000 2.046 182 L HA -0.170 4.177 4.340 0.012 0.000 0.208 182 L C 2.344 179.267 176.870 0.089 0.000 1.077 182 L CA 1.091 55.893 54.840 -0.063 0.000 0.747 182 L CB -0.425 41.605 42.059 -0.048 0.000 0.896 182 L HN 0.279 nan 8.230 nan 0.000 0.432 183 I N -0.758 119.921 120.570 0.182 0.000 2.226 183 I HA -0.279 3.898 4.170 0.012 0.000 0.245 183 I C 2.486 178.505 176.117 -0.163 0.000 1.100 183 I CA 1.476 62.761 61.300 -0.024 0.000 1.374 183 I CB -0.552 37.474 38.000 0.043 0.000 1.057 183 I HN 0.261 nan 8.210 nan 0.000 0.413 184 T N 0.769 115.276 114.554 -0.079 0.000 2.674 184 T HA -0.154 4.203 4.350 0.012 0.000 0.265 184 T C 1.716 176.397 174.700 -0.031 0.000 1.039 184 T CA 1.633 63.700 62.100 -0.055 0.000 1.150 184 T CB -0.384 68.467 68.868 -0.029 0.000 0.864 184 T HN 0.289 nan 8.240 nan 0.000 0.427 185 N N 1.689 120.343 118.700 -0.076 0.000 2.036 185 N HA -0.079 4.668 4.740 0.012 0.000 0.195 185 N C 2.132 177.650 175.510 0.014 0.000 1.037 185 N CA 1.595 54.606 53.050 -0.065 0.000 0.855 185 N CB -0.856 37.370 38.487 -0.435 0.000 1.033 185 N HN 0.450 nan 8.380 nan 0.000 0.423 186 A N 0.776 123.544 122.820 -0.087 0.000 1.858 186 A HA -0.093 4.234 4.320 0.012 0.000 0.216 186 A C 2.570 180.125 177.584 -0.049 0.000 1.190 186 A CA 1.695 53.743 52.037 0.018 0.000 0.617 186 A CB -0.977 17.860 19.000 -0.272 0.000 0.827 186 A HN 0.110 nan 8.150 nan 0.000 0.443 187 V N 1.183 120.943 119.914 -0.257 0.000 2.287 187 V HA -0.270 3.857 4.120 0.012 0.000 0.248 187 V C 3.008 179.144 176.094 0.070 0.000 1.053 187 V CA 2.503 64.725 62.300 -0.131 0.000 1.027 187 V CB -1.068 30.651 31.823 -0.173 0.000 0.646 187 V HN 0.814 nan 8.190 nan 0.000 0.447 188 S N 0.418 116.184 115.700 0.110 0.000 2.399 188 S HA -0.232 4.245 4.470 0.012 0.000 0.231 188 S C 1.815 176.541 174.600 0.210 0.000 1.022 188 S CA 1.566 59.898 58.200 0.221 0.000 0.983 188 S CB -0.676 62.749 63.200 0.376 0.000 0.803 188 S HN 0.578 nan 8.310 nan 0.000 0.480 189 N N 1.893 120.690 118.700 0.163 0.000 2.166 189 N HA 0.006 4.753 4.740 0.012 0.000 0.186 189 N C 1.563 177.125 175.510 0.087 0.000 1.019 189 N CA 1.186 54.288 53.050 0.087 0.000 0.856 189 N CB -0.498 38.057 38.487 0.113 0.000 0.993 189 N HN 0.351 nan 8.380 nan 0.000 0.426 190 I N 0.900 121.562 120.570 0.154 0.000 2.286 190 I HA -0.174 4.003 4.170 0.012 0.000 0.248 190 I C 1.944 178.174 176.117 0.188 0.000 1.115 190 I CA 1.208 62.612 61.300 0.174 0.000 1.392 190 I CB -1.602 36.542 38.000 0.240 0.000 1.065 190 I HN 0.099 nan 8.210 nan 0.000 0.418 191 T N 1.324 115.974 114.554 0.160 0.000 2.857 191 T HA -0.075 4.282 4.350 0.012 0.000 0.266 191 T C 1.682 176.391 174.700 0.015 0.000 1.048 191 T CA 1.028 63.186 62.100 0.097 0.000 1.139 191 T CB -0.200 68.769 68.868 0.168 0.000 0.874 191 T HN 0.275 nan 8.240 nan 0.000 0.455 192 N N 1.403 120.151 118.700 0.079 0.000 2.364 192 N HA 0.042 4.789 4.740 0.012 0.000 0.183 192 N C 1.776 177.253 175.510 -0.054 0.000 1.022 192 N CA 0.583 53.678 53.050 0.074 0.000 0.883 192 N CB -0.404 38.057 38.487 -0.043 0.000 0.965 192 N HN 0.375 nan 8.380 nan 0.000 0.438 193 L N 0.422 121.621 121.223 -0.039 0.000 2.046 193 L HA -0.076 4.271 4.340 0.012 0.000 0.208 193 L C 2.058 178.912 176.870 -0.027 0.000 1.077 193 L CA 0.943 55.781 54.840 -0.003 0.000 0.747 193 L CB -0.267 41.863 42.059 0.119 0.000 0.896 193 L HN 0.093 nan 8.230 nan 0.000 0.432 194 I N -0.749 119.758 120.570 -0.106 0.000 2.406 194 I HA -0.227 3.950 4.170 0.012 0.000 0.249 194 I C 2.242 178.199 176.117 -0.266 0.000 1.122 194 I CA 1.261 62.420 61.300 -0.235 0.000 1.431 194 I CB 0.014 37.657 38.000 -0.596 0.000 1.087 194 I HN 0.150 nan 8.210 nan 0.000 0.424 195 I N -0.575 119.785 120.570 -0.351 0.000 2.494 195 I HA -0.144 4.034 4.170 0.012 0.000 0.250 195 I C 1.494 177.189 176.117 -0.704 0.000 1.112 195 I CA 1.265 62.264 61.300 -0.503 0.000 1.438 195 I CB 0.076 37.608 38.000 -0.781 0.000 1.111 195 I HN 0.049 nan 8.210 nan 0.000 0.431 196 F N 0.005 119.797 119.950 -0.263 0.000 2.704 196 F HA 0.377 4.912 4.527 0.012 0.000 0.304 196 F C 1.771 177.344 175.800 -0.379 0.000 1.094 196 F CA 0.283 58.011 58.000 -0.454 0.000 1.275 196 F CB 0.043 38.943 39.000 -0.166 0.000 1.073 196 F HN 0.111 nan 8.300 nan 0.000 0.586 197 G N 0.836 109.619 108.800 -0.029 0.000 2.179 197 G HA2 -0.266 3.701 3.960 0.012 0.000 0.260 197 G HA3 -0.266 3.701 3.960 0.012 0.000 0.260 197 G C 0.104 175.010 174.900 0.010 0.000 0.977 197 G CA 0.443 45.600 45.100 0.096 0.000 0.641 197 G HN 0.500 nan 8.290 nan 0.000 0.533 198 E N -1.159 118.985 120.200 -0.095 0.000 2.430 198 E HA 0.660 5.018 4.350 0.012 0.000 0.279 198 E C -0.180 176.139 176.600 -0.469 0.000 1.003 198 E CA -1.234 55.042 56.400 -0.207 0.000 0.801 198 E CB 0.903 30.498 29.700 -0.174 0.000 1.313 198 E HN 0.569 nan 8.360 nan 0.000 0.459 199 R N 0.602 120.849 120.500 -0.422 0.000 2.573 199 R HA 0.606 4.953 4.340 0.012 0.000 0.272 199 R C -1.161 174.751 176.300 -0.646 0.000 1.009 199 R CA -0.624 55.166 56.100 -0.517 0.000 1.059 199 R CB 0.799 30.957 30.300 -0.237 0.000 1.112 199 R HN 0.398 nan 8.270 nan 0.000 0.517 200 F N 0.113 119.943 119.950 -0.200 0.000 2.492 200 F HA 0.315 4.849 4.527 0.012 0.000 0.327 200 F C 0.912 176.613 175.800 -0.165 0.000 1.079 200 F CA -0.974 56.892 58.000 -0.223 0.000 0.967 200 F CB 2.184 40.959 39.000 -0.375 0.000 1.169 200 F HN 0.706 nan 8.300 nan 0.000 0.472 201 T N -1.362 113.213 114.554 0.034 0.000 2.860 201 T HA 0.093 4.450 4.350 0.012 0.000 0.299 201 T C 0.625 175.388 174.700 0.105 0.000 1.045 201 T CA -0.286 61.756 62.100 -0.098 0.000 1.071 201 T CB 0.389 69.197 68.868 -0.100 0.000 0.985 201 T HN 0.621 nan 8.240 nan 0.000 0.537 202 Y N -0.493 119.764 120.300 -0.071 0.000 2.632 202 Y HA 0.032 4.589 4.550 0.012 0.000 0.301 202 Y C 2.514 178.419 175.900 0.007 0.000 1.172 202 Y CA 0.004 58.101 58.100 -0.005 0.000 1.328 202 Y CB 0.047 38.511 38.460 0.005 0.000 1.016 202 Y HN 0.798 nan 8.280 nan 0.000 0.529 203 E N 0.613 120.893 120.200 0.132 0.000 2.340 203 E HA -0.119 4.238 4.350 0.012 0.000 0.194 203 E C 0.393 177.034 176.600 0.069 0.000 0.996 203 E CA -0.044 56.401 56.400 0.075 0.000 0.869 203 E CB 0.168 29.887 29.700 0.033 0.000 0.835 203 E HN 0.169 nan 8.360 nan 0.000 0.493 204 D N 1.547 121.999 120.400 0.087 0.000 2.606 204 D HA -0.062 4.585 4.640 0.012 0.000 0.234 204 D C 0.988 177.354 176.300 0.110 0.000 1.140 204 D CA 0.319 54.368 54.000 0.082 0.000 1.182 204 D CB 0.117 40.957 40.800 0.067 0.000 1.130 204 D HN 0.182 nan 8.370 nan 0.000 0.485 205 T N -1.210 113.389 114.554 0.074 0.000 2.881 205 T HA -0.180 4.177 4.350 0.012 0.000 0.270 205 T C 1.318 176.055 174.700 0.061 0.000 1.068 205 T CA 0.732 62.869 62.100 0.062 0.000 1.131 205 T CB 0.139 69.022 68.868 0.025 0.000 0.871 205 T HN 0.102 nan 8.240 nan 0.000 0.479 206 D N 0.691 121.131 120.400 0.067 0.000 2.097 206 D HA -0.017 4.631 4.640 0.012 0.000 0.195 206 D C 1.569 177.842 176.300 -0.044 0.000 0.989 206 D CA 0.812 54.851 54.000 0.066 0.000 0.827 206 D CB -0.606 40.298 40.800 0.174 0.000 0.966 206 D HN 0.451 nan 8.370 nan 0.000 0.456 207 F N 1.940 121.843 119.950 -0.079 0.000 2.102 207 F HA -0.197 4.337 4.527 0.012 0.000 0.298 207 F C 2.504 178.195 175.800 -0.182 0.000 1.105 207 F CA 1.700 59.598 58.000 -0.170 0.000 1.239 207 F CB -0.224 38.695 39.000 -0.135 0.000 0.991 207 F HN -0.030 nan 8.300 nan 0.000 0.474 208 Q N -1.317 118.537 119.800 0.090 0.000 2.224 208 Q HA -0.268 4.079 4.340 0.012 0.000 0.203 208 Q C 1.924 177.860 176.000 -0.105 0.000 0.970 208 Q CA 1.810 57.621 55.803 0.015 0.000 0.865 208 Q CB -1.142 27.667 28.738 0.120 0.000 0.922 208 Q HN 0.638 nan 8.270 nan 0.000 0.445 209 H N 1.019 119.975 119.070 -0.190 0.000 2.353 209 H HA -0.068 4.495 4.556 0.012 0.000 0.300 209 H C 2.123 177.266 175.328 -0.310 0.000 1.090 209 H CA 2.019 57.942 56.048 -0.209 0.000 1.327 209 H CB -0.065 29.591 29.762 -0.176 0.000 1.383 209 H HN 0.222 nan 8.280 nan 0.000 0.508 210 M N 0.168 119.420 119.600 -0.580 0.000 2.117 210 M HA -0.154 4.333 4.480 0.012 0.000 0.262 210 M C 1.660 177.691 176.300 -0.448 0.000 1.065 210 M CA 1.515 56.394 55.300 -0.702 0.000 1.114 210 M CB -0.357 31.500 32.600 -1.239 0.000 1.361 210 M HN 0.405 nan 8.290 nan 0.000 0.408 211 I N 0.513 120.818 120.570 -0.442 0.000 2.286 211 I HA -0.267 3.911 4.170 0.012 0.000 0.248 211 I C 2.367 178.395 176.117 -0.149 0.000 1.115 211 I CA 1.410 62.568 61.300 -0.237 0.000 1.392 211 I CB -1.345 36.517 38.000 -0.229 0.000 1.065 211 I HN 0.491 nan 8.210 nan 0.000 0.418 212 E N 1.140 121.216 120.200 -0.207 0.000 2.077 212 E HA -0.210 4.148 4.350 0.012 0.000 0.193 212 E C 2.430 178.923 176.600 -0.178 0.000 0.989 212 E CA 1.091 57.386 56.400 -0.175 0.000 0.800 212 E CB 0.053 29.641 29.700 -0.186 0.000 0.746 212 E HN 0.439 nan 8.360 nan 0.000 0.452 213 L N -0.148 120.909 121.223 -0.277 0.000 2.093 213 L HA -0.108 4.239 4.340 0.012 0.000 0.208 213 L C 2.475 179.307 176.870 -0.063 0.000 1.085 213 L CA 0.890 55.599 54.840 -0.218 0.000 0.755 213 L CB -0.431 41.438 42.059 -0.317 0.000 0.904 213 L HN 0.222 nan 8.230 nan 0.000 0.435 214 F N -0.112 119.721 119.950 -0.195 0.000 2.134 214 F HA -0.293 4.240 4.527 0.011 0.000 0.299 214 F C 2.937 178.673 175.800 -0.105 0.000 1.097 214 F CA 1.192 59.115 58.000 -0.128 0.000 1.264 214 F CB 0.132 39.055 39.000 -0.129 0.000 1.001 214 F HN 0.061 nan 8.300 nan 0.000 0.479 215 S N 0.145 115.902 115.700 0.095 0.000 2.359 215 S HA -0.260 4.217 4.470 0.012 0.000 0.224 215 S C 1.830 176.427 174.600 -0.004 0.000 1.035 215 S CA 1.786 59.981 58.200 -0.008 0.000 1.018 215 S CB -0.497 62.672 63.200 -0.050 0.000 0.876 215 S HN 0.485 nan 8.310 nan 0.000 0.448 216 E N 0.509 120.698 120.200 -0.020 0.000 2.086 216 E HA -0.206 4.151 4.350 0.012 0.000 0.200 216 E C 1.963 178.546 176.600 -0.027 0.000 1.012 216 E CA 1.554 57.933 56.400 -0.036 0.000 0.812 216 E CB -0.247 29.417 29.700 -0.061 0.000 0.743 216 E HN 0.488 nan 8.360 nan 0.000 0.453 217 N N -0.011 118.693 118.700 0.005 0.000 2.166 217 N HA -0.127 4.620 4.740 0.012 0.000 0.186 217 N C 1.772 177.288 175.510 0.011 0.000 1.019 217 N CA 0.764 53.817 53.050 0.004 0.000 0.856 217 N CB -0.275 38.241 38.487 0.049 0.000 0.993 217 N HN 0.012 nan 8.380 nan 0.000 0.426 218 V N 0.911 120.845 119.914 0.034 0.000 2.626 218 V HA -0.162 3.965 4.120 0.012 0.000 0.252 218 V C 2.245 178.319 176.094 -0.032 0.000 1.067 218 V CA 1.390 63.685 62.300 -0.008 0.000 1.081 218 V CB -0.420 31.382 31.823 -0.036 0.000 0.686 218 V HN 0.356 nan 8.190 nan 0.000 0.468 219 E N 0.247 120.430 120.200 -0.029 0.000 2.046 219 E HA -0.153 4.204 4.350 0.012 0.000 0.190 219 E C 2.150 178.723 176.600 -0.045 0.000 0.982 219 E CA 1.027 57.410 56.400 -0.029 0.000 0.800 219 E CB -0.093 29.591 29.700 -0.026 0.000 0.756 219 E HN 0.566 nan 8.360 nan 0.000 0.449 220 L N 0.366 121.552 121.223 -0.062 0.000 2.201 220 L HA -0.050 4.297 4.340 0.012 0.000 0.212 220 L C 2.466 179.262 176.870 -0.123 0.000 1.105 220 L CA 0.726 55.512 54.840 -0.089 0.000 0.775 220 L CB -0.320 41.669 42.059 -0.117 0.000 0.913 220 L HN 0.178 nan 8.230 nan 0.000 0.440 221 A N 0.157 122.903 122.820 -0.123 0.000 2.131 221 A HA -0.059 4.268 4.320 0.012 0.000 0.220 221 A C 2.230 179.650 177.584 -0.273 0.000 1.158 221 A CA 1.600 53.529 52.037 -0.180 0.000 0.665 221 A CB -0.451 18.480 19.000 -0.115 0.000 0.795 221 A HN 0.394 nan 8.150 nan 0.000 0.460 222 A N -0.695 122.028 122.820 -0.163 0.000 2.348 222 A HA 0.470 4.797 4.320 0.012 0.000 0.224 222 A C 1.000 178.604 177.584 0.033 0.000 1.227 222 A CA 0.183 52.173 52.037 -0.080 0.000 0.885 222 A CB -0.155 18.866 19.000 0.036 0.000 0.933 222 A HN 0.299 nan 8.150 nan 0.000 0.506 223 S N -0.256 115.418 115.700 -0.042 0.000 2.584 223 S HA 0.369 4.847 4.470 0.012 0.000 0.270 223 S C 1.698 176.345 174.600 0.079 0.000 1.346 223 S CA 0.061 58.266 58.200 0.008 0.000 1.018 223 S CB 1.207 64.391 63.200 -0.026 0.000 0.899 223 S HN 0.659 nan 8.310 nan 0.000 0.542 224 A N 2.422 125.241 122.820 -0.001 0.000 1.883 224 A HA -0.117 4.210 4.320 0.012 0.000 0.217 224 A C 2.275 179.849 177.584 -0.017 0.000 1.186 224 A CA 2.068 54.000 52.037 -0.175 0.000 0.624 224 A CB -1.260 17.450 19.000 -0.483 0.000 0.822 224 A HN 0.727 nan 8.150 nan 0.000 0.444 225 S N -0.403 115.331 115.700 0.057 0.000 2.387 225 S HA -0.153 4.324 4.470 0.012 0.000 0.230 225 S C 1.792 176.423 174.600 0.052 0.000 1.035 225 S CA 1.573 59.839 58.200 0.111 0.000 1.014 225 S CB -0.527 62.763 63.200 0.151 0.000 0.836 225 S HN 0.347 nan 8.310 nan 0.000 0.466 226 V N 0.713 120.616 119.914 -0.017 0.000 2.407 226 V HA -0.040 4.087 4.120 0.012 0.000 0.245 226 V C 1.856 177.887 176.094 -0.105 0.000 1.041 226 V CA 1.285 63.527 62.300 -0.097 0.000 1.040 226 V CB -0.818 30.872 31.823 -0.222 0.000 0.671 226 V HN 0.391 nan 8.190 nan 0.000 0.455 227 F N -0.297 119.609 119.950 -0.072 0.000 2.091 227 F HA -0.266 4.268 4.527 0.011 0.000 0.299 227 F C 2.246 177.969 175.800 -0.128 0.000 1.103 227 F CA 1.995 59.938 58.000 -0.095 0.000 1.228 227 F CB -0.580 38.353 39.000 -0.112 0.000 0.984 227 F HN 0.113 nan 8.300 nan 0.000 0.477 228 L N -0.648 120.648 121.223 0.121 0.000 2.042 228 L HA -0.274 4.073 4.340 0.012 0.000 0.210 228 L C 2.246 179.079 176.870 -0.062 0.000 1.076 228 L CA 1.741 56.626 54.840 0.076 0.000 0.749 228 L CB -1.062 41.127 42.059 0.217 0.000 0.893 228 L HN 0.271 nan 8.230 nan 0.000 0.432 229 Y N 0.155 120.343 120.300 -0.187 0.000 2.181 229 Y HA -0.273 4.284 4.550 0.012 0.000 0.288 229 Y C 2.409 178.153 175.900 -0.260 0.000 1.146 229 Y CA 2.074 60.010 58.100 -0.273 0.000 1.164 229 Y CB -0.326 37.962 38.460 -0.285 0.000 0.982 229 Y HN 0.331 nan 8.280 nan 0.000 0.515 230 N N 0.456 119.027 118.700 -0.214 0.000 2.166 230 N HA -0.162 4.585 4.740 0.012 0.000 0.186 230 N C 1.949 177.209 175.510 -0.417 0.000 1.019 230 N CA 1.402 54.271 53.050 -0.301 0.000 0.856 230 N CB -0.625 37.744 38.487 -0.197 0.000 0.993 230 N HN 0.541 nan 8.380 nan 0.000 0.426 231 A N 0.027 122.545 122.820 -0.505 0.000 1.898 231 A HA 0.030 4.357 4.320 0.012 0.000 0.216 231 A C 0.434 177.370 177.584 -1.079 0.000 1.181 231 A CA 0.887 52.406 52.037 -0.864 0.000 0.620 231 A CB -0.212 18.062 19.000 -1.210 0.000 0.819 231 A HN 0.255 nan 8.150 nan 0.000 0.442 232 F N -1.596 118.032 119.950 -0.537 0.000 2.769 232 F HA 0.330 4.864 4.527 0.012 0.000 0.358 232 F C -2.145 172.873 175.800 -1.302 0.000 1.285 232 F CA -1.754 55.620 58.000 -1.043 0.000 1.199 232 F CB 1.503 39.817 39.000 -1.143 0.000 1.558 232 F HN 0.009 nan 8.300 nan 0.000 0.583 233 P HA -0.180 nan 4.420 nan 0.000 0.221 233 P C 1.332 178.354 177.300 -0.463 0.000 1.145 233 P CA 1.428 63.957 63.100 -0.952 0.000 0.795 233 P CB -0.044 31.311 31.700 -0.576 0.000 0.775 234 W N 0.294 121.565 121.300 -0.048 0.000 3.180 234 W HA 0.191 4.858 4.660 0.010 0.000 0.254 234 W C 1.319 177.882 176.519 0.073 0.000 1.318 234 W CA -0.057 57.303 57.345 0.024 0.000 1.608 234 W CB -1.455 28.010 29.460 0.008 0.000 1.124 234 W HN 0.036 nan 8.180 nan 0.000 0.694 235 I N -0.246 120.311 120.570 -0.022 0.000 2.916 235 I HA 0.149 4.326 4.170 0.012 0.000 0.267 235 I C 2.149 178.412 176.117 0.244 0.000 1.263 235 I CA 1.463 62.838 61.300 0.124 0.000 1.471 235 I CB -0.949 37.036 38.000 -0.025 0.000 1.089 235 I HN -0.117 nan 8.210 nan 0.000 0.468 236 G N 2.317 111.308 108.800 0.319 0.000 2.485 236 G HA2 -0.240 3.727 3.960 0.012 0.000 0.221 236 G HA3 -0.240 3.727 3.960 0.012 0.000 0.221 236 G C 1.559 176.653 174.900 0.323 0.000 1.115 236 G CA 1.271 46.659 45.100 0.481 0.000 0.751 236 G HN 0.566 nan 8.290 nan 0.000 0.567 237 I N 0.362 121.075 120.570 0.237 0.000 2.185 237 I HA -0.130 4.047 4.170 0.012 0.000 0.246 237 I C 1.011 177.182 176.117 0.090 0.000 1.088 237 I CA 0.499 61.886 61.300 0.145 0.000 1.347 237 I CB -0.321 37.761 38.000 0.136 0.000 1.041 237 I HN 0.048 nan 8.210 nan 0.000 0.415 238 L N 2.730 124.031 121.223 0.130 0.000 2.360 238 L HA 0.109 4.456 4.340 0.012 0.000 0.276 238 L C -1.269 175.535 176.870 -0.110 0.000 1.121 238 L CA -1.278 53.554 54.840 -0.014 0.000 0.845 238 L CB 0.154 42.306 42.059 0.155 0.000 1.143 238 L HN -0.061 nan 8.230 nan 0.000 0.452 239 P HA -0.052 nan 4.420 nan 0.000 0.245 239 P C -0.028 177.089 177.300 -0.304 0.000 1.212 239 P CA 0.515 63.405 63.100 -0.351 0.000 0.774 239 P CB -0.002 31.481 31.700 -0.361 0.000 0.999 240 F N 1.103 121.101 119.950 0.079 0.000 2.389 240 F HA 0.546 5.080 4.527 0.012 0.000 0.337 240 F C 1.503 177.385 175.800 0.137 0.000 1.112 240 F CA 0.188 58.238 58.000 0.083 0.000 1.192 240 F CB 0.455 39.512 39.000 0.095 0.000 1.185 240 F HN 0.014 nan 8.300 nan 0.000 0.552 241 G N 2.087 111.055 108.800 0.280 0.000 2.712 241 G HA2 -0.193 3.774 3.960 0.012 0.000 0.686 241 G HA3 -0.193 3.774 3.960 0.012 0.000 0.686 241 G C -0.126 174.830 174.900 0.093 0.000 1.181 241 G CA -0.945 44.308 45.100 0.255 0.000 0.762 241 G HN 0.728 nan 8.290 nan 0.000 0.641 242 K N 0.668 121.110 120.400 0.071 0.000 2.439 242 K HA -0.073 4.254 4.320 0.012 0.000 0.197 242 K C 2.167 178.637 176.600 -0.217 0.000 1.041 242 K CA 1.146 57.391 56.287 -0.071 0.000 0.970 242 K CB -0.143 32.329 32.500 -0.047 0.000 0.773 242 K HN 0.797 nan 8.250 nan 0.000 0.479 243 H N 0.643 119.522 119.070 -0.317 0.000 2.457 243 H HA -0.086 4.477 4.556 0.012 0.000 0.297 243 H C 1.371 176.152 175.328 -0.912 0.000 1.092 243 H CA 0.912 56.534 56.048 -0.710 0.000 1.309 243 H CB -0.037 29.324 29.762 -0.669 0.000 1.382 243 H HN 0.189 nan 8.280 nan 0.000 0.535 244 Q N 0.929 120.162 119.800 -0.946 0.000 2.046 244 Q HA -0.149 4.198 4.340 0.012 0.000 0.200 244 Q C 2.453 178.254 176.000 -0.332 0.000 0.975 244 Q CA 1.288 56.771 55.803 -0.533 0.000 0.836 244 Q CB -0.285 28.205 28.738 -0.414 0.000 0.896 244 Q HN 0.655 nan 8.270 nan 0.000 0.428 245 Q N 0.525 120.147 119.800 -0.298 0.000 2.096 245 Q HA -0.137 4.210 4.340 0.012 0.000 0.204 245 Q C 2.221 178.086 176.000 -0.226 0.000 0.982 245 Q CA 0.834 56.517 55.803 -0.199 0.000 0.850 245 Q CB -0.125 28.520 28.738 -0.156 0.000 0.901 245 Q HN 0.335 nan 8.270 nan 0.000 0.422 246 L N -0.066 120.940 121.223 -0.361 0.000 2.042 246 L HA -0.202 4.145 4.340 0.012 0.000 0.210 246 L C 1.875 178.580 176.870 -0.276 0.000 1.076 246 L CA 1.192 55.813 54.840 -0.366 0.000 0.749 246 L CB -0.168 41.582 42.059 -0.515 0.000 0.893 246 L HN 0.236 nan 8.230 nan 0.000 0.432 247 F N -0.375 119.489 119.950 -0.144 0.000 2.187 247 F HA -0.061 4.473 4.527 0.012 0.000 0.295 247 F C 2.657 178.395 175.800 -0.103 0.000 1.091 247 F CA 0.790 58.713 58.000 -0.128 0.000 1.308 247 F CB -0.909 38.006 39.000 -0.141 0.000 1.030 247 F HN -0.080 nan 8.300 nan 0.000 0.487 248 R N 0.517 121.058 120.500 0.069 0.000 2.094 248 R HA -0.195 4.152 4.340 0.012 0.000 0.239 248 R C 2.036 178.329 176.300 -0.013 0.000 1.137 248 R CA 1.755 57.864 56.100 0.015 0.000 0.943 248 R CB -0.674 29.615 30.300 -0.018 0.000 0.850 248 R HN 0.245 nan 8.270 nan 0.000 0.433 249 N N 0.650 119.318 118.700 -0.053 0.000 2.036 249 N HA -0.201 4.546 4.740 0.012 0.000 0.195 249 N C 1.690 177.145 175.510 -0.092 0.000 1.037 249 N CA 1.771 54.769 53.050 -0.086 0.000 0.855 249 N CB -0.592 37.827 38.487 -0.113 0.000 1.033 249 N HN 0.265 nan 8.380 nan 0.000 0.423 250 A N 0.834 123.616 122.820 -0.062 0.000 1.908 250 A HA -0.057 4.271 4.320 0.012 0.000 0.218 250 A C 2.382 179.971 177.584 0.008 0.000 1.181 250 A CA 2.265 54.270 52.037 -0.053 0.000 0.627 250 A CB -0.999 18.016 19.000 0.026 0.000 0.818 250 A HN 0.359 nan 8.150 nan 0.000 0.445 251 A N -0.566 122.270 122.820 0.028 0.000 1.877 251 A HA -0.025 4.302 4.320 0.012 0.000 0.216 251 A C 2.253 179.885 177.584 0.080 0.000 1.186 251 A CA 1.905 53.970 52.037 0.047 0.000 0.620 251 A CB -1.100 17.914 19.000 0.023 0.000 0.822 251 A HN 0.439 nan 8.150 nan 0.000 0.443 252 V N -0.317 119.618 119.914 0.035 0.000 2.255 252 V HA -0.271 3.856 4.120 0.012 0.000 0.247 252 V C 2.562 178.685 176.094 0.049 0.000 1.051 252 V CA 2.167 64.491 62.300 0.041 0.000 1.018 252 V CB -0.962 30.863 31.823 0.004 0.000 0.641 252 V HN 0.368 nan 8.190 nan 0.000 0.445 253 V N -1.141 118.747 119.914 -0.044 0.000 2.407 253 V HA -0.304 3.824 4.120 0.012 0.000 0.248 253 V C 2.157 178.266 176.094 0.025 0.000 1.055 253 V CA 2.398 64.635 62.300 -0.105 0.000 1.049 253 V CB -0.796 30.776 31.823 -0.419 0.000 0.662 253 V HN 0.667 nan 8.190 nan 0.000 0.455 254 Y N 1.179 121.455 120.300 -0.041 0.000 2.145 254 Y HA -0.270 4.287 4.550 0.011 0.000 0.286 254 Y C 2.350 178.270 175.900 0.033 0.000 1.145 254 Y CA 2.242 60.350 58.100 0.014 0.000 1.148 254 Y CB -0.272 38.211 38.460 0.037 0.000 0.981 254 Y HN 0.399 nan 8.280 nan 0.000 0.507 255 D N -0.680 119.855 120.400 0.224 0.000 2.092 255 D HA -0.279 4.368 4.640 0.012 0.000 0.193 255 D C 2.059 178.391 176.300 0.053 0.000 0.994 255 D CA 1.731 55.812 54.000 0.135 0.000 0.828 255 D CB -0.540 40.345 40.800 0.141 0.000 0.963 255 D HN 0.349 nan 8.370 nan 0.000 0.450 256 F N 0.570 120.496 119.950 -0.040 0.000 2.091 256 F HA -0.159 4.375 4.527 0.011 0.000 0.299 256 F C 1.991 177.746 175.800 -0.075 0.000 1.103 256 F CA 1.365 59.330 58.000 -0.059 0.000 1.228 256 F CB -0.238 38.724 39.000 -0.062 0.000 0.984 256 F HN 0.016 nan 8.300 nan 0.000 0.477 257 L N -0.202 121.084 121.223 0.104 0.000 2.017 257 L HA -0.263 4.084 4.340 0.012 0.000 0.208 257 L C 2.728 179.524 176.870 -0.123 0.000 1.073 257 L CA 1.672 56.533 54.840 0.035 0.000 0.745 257 L CB -1.026 41.068 42.059 0.059 0.000 0.894 257 L HN 0.299 nan 8.230 nan 0.000 0.432 258 S N -0.329 115.229 115.700 -0.238 0.000 2.419 258 S HA -0.148 4.329 4.470 0.012 0.000 0.233 258 S C 1.995 176.492 174.600 -0.172 0.000 1.016 258 S CA 0.587 58.644 58.200 -0.238 0.000 0.974 258 S CB -0.395 62.619 63.200 -0.311 0.000 0.786 258 S HN 0.384 nan 8.310 nan 0.000 0.492 259 R N 0.896 121.270 120.500 -0.210 0.000 2.092 259 R HA 0.156 4.503 4.340 0.012 0.000 0.231 259 R C 2.347 178.492 176.300 -0.258 0.000 1.119 259 R CA 1.082 57.044 56.100 -0.230 0.000 0.970 259 R CB -0.790 29.335 30.300 -0.292 0.000 0.864 259 R HN 0.399 nan 8.270 nan 0.000 0.440 260 L N 0.797 121.818 121.223 -0.338 0.000 2.017 260 L HA -0.162 4.185 4.340 0.012 0.000 0.208 260 L C 2.467 179.278 176.870 -0.098 0.000 1.073 260 L CA 1.363 56.011 54.840 -0.320 0.000 0.745 260 L CB -0.306 41.513 42.059 -0.400 0.000 0.894 260 L HN 0.158 nan 8.230 nan 0.000 0.432 261 I N -0.483 120.094 120.570 0.012 0.000 2.361 261 I HA -0.285 3.892 4.170 0.012 0.000 0.251 261 I C 2.336 178.467 176.117 0.023 0.000 1.133 261 I CA 1.160 62.511 61.300 0.085 0.000 1.413 261 I CB -0.217 37.806 38.000 0.040 0.000 1.073 261 I HN 0.303 nan 8.210 nan 0.000 0.424 262 E N 0.992 121.173 120.200 -0.032 0.000 2.031 262 E HA -0.226 4.131 4.350 0.012 0.000 0.193 262 E C 2.188 178.777 176.600 -0.017 0.000 0.994 262 E CA 1.220 57.602 56.400 -0.029 0.000 0.800 262 E CB -0.002 29.666 29.700 -0.053 0.000 0.752 262 E HN 0.391 nan 8.360 nan 0.000 0.447 263 K N 0.390 120.763 120.400 -0.046 0.000 2.057 263 K HA -0.091 4.236 4.320 0.012 0.000 0.207 263 K C 1.964 178.574 176.600 0.016 0.000 1.049 263 K CA 1.130 57.396 56.287 -0.035 0.000 0.931 263 K CB -0.089 32.361 32.500 -0.084 0.000 0.714 263 K HN 0.041 nan 8.250 nan 0.000 0.440 264 A N 0.941 123.786 122.820 0.041 0.000 2.239 264 A HA -0.048 4.279 4.320 0.012 0.000 0.209 264 A C 1.483 179.182 177.584 0.192 0.000 1.171 264 A CA 1.230 53.335 52.037 0.114 0.000 0.768 264 A CB -0.216 18.869 19.000 0.143 0.000 0.790 264 A HN 0.312 nan 8.150 nan 0.000 0.478 265 S N -2.109 113.664 115.700 0.122 0.000 2.819 265 S HA 0.208 4.685 4.470 0.012 0.000 0.249 265 S C 1.065 175.698 174.600 0.057 0.000 1.030 265 S CA 0.455 58.721 58.200 0.110 0.000 1.052 265 S CB -0.105 63.147 63.200 0.087 0.000 1.017 265 S HN 0.069 nan 8.310 nan 0.000 0.576 266 V N 2.669 122.611 119.914 0.046 0.000 2.261 266 V HA -0.103 4.024 4.120 0.012 0.000 0.246 266 V C 1.101 177.208 176.094 0.022 0.000 1.047 266 V CA 1.644 63.958 62.300 0.024 0.000 1.015 266 V CB -0.649 31.183 31.823 0.016 0.000 0.642 266 V HN 0.563 nan 8.190 nan 0.000 0.446 267 N N 0.725 119.443 118.700 0.030 0.000 2.575 267 N HA 0.112 4.859 4.740 0.012 0.000 0.275 267 N C 0.345 175.857 175.510 0.002 0.000 1.202 267 N CA 0.044 53.104 53.050 0.016 0.000 0.945 267 N CB -0.252 38.246 38.487 0.019 0.000 1.247 267 N HN 0.434 nan 8.380 nan 0.000 0.510 268 R N 1.269 121.770 120.500 0.001 0.000 2.389 268 R HA 0.128 4.475 4.340 0.012 0.000 0.295 268 R C -0.469 175.815 176.300 -0.027 0.000 1.075 268 R CA -0.019 56.067 56.100 -0.024 0.000 1.005 268 R CB 0.554 30.848 30.300 -0.010 0.000 0.987 268 R HN -0.055 nan 8.270 nan 0.000 0.452 269 K N 6.779 127.155 120.400 -0.040 0.000 2.404 269 K HA 0.289 4.616 4.320 0.012 0.000 0.257 269 K C -2.303 174.277 176.600 -0.034 0.000 1.026 269 K CA -1.869 54.400 56.287 -0.029 0.000 0.951 269 K CB 1.794 34.279 32.500 -0.024 0.000 1.203 269 K HN 0.501 nan 8.250 nan 0.000 0.446 270 P HA -0.080 nan 4.420 nan 0.000 0.264 270 P C -0.307 176.969 177.300 -0.041 0.000 1.183 270 P CA 0.588 63.665 63.100 -0.038 0.000 0.763 270 P CB 0.681 32.361 31.700 -0.034 0.000 0.807 271 Q N -1.222 118.547 119.800 -0.052 0.000 2.324 271 Q HA -0.221 4.126 4.340 0.012 0.000 0.200 271 Q C -0.066 175.912 176.000 -0.037 0.000 0.645 271 Q CA 0.847 56.617 55.803 -0.055 0.000 1.377 271 Q CB -1.591 27.114 28.738 -0.055 0.000 1.486 271 Q HN 0.302 nan 8.270 nan 0.000 0.796 272 L N 1.532 122.742 121.223 -0.021 0.000 2.506 272 L HA 0.374 4.721 4.340 0.012 0.000 0.247 272 L C -2.298 174.581 176.870 0.015 0.000 1.141 272 L CA -1.790 53.054 54.840 0.007 0.000 0.973 272 L CB 0.951 43.013 42.059 0.004 0.000 1.319 272 L HN -0.118 nan 8.230 nan 0.000 0.455 273 P HA 0.172 nan 4.420 nan 0.000 0.279 273 P C -0.485 176.867 177.300 0.086 0.000 1.239 273 P CA -0.300 62.825 63.100 0.042 0.000 0.789 273 P CB 1.347 33.147 31.700 0.166 0.000 0.933 274 Q N 0.929 120.562 119.800 -0.279 0.000 2.378 274 Q HA 0.084 4.431 4.340 0.012 0.000 0.216 274 Q C 0.223 175.816 176.000 -0.679 0.000 0.892 274 Q CA 0.984 56.586 55.803 -0.334 0.000 0.931 274 Q CB 0.110 28.610 28.738 -0.396 0.000 1.086 274 Q HN 0.775 nan 8.270 nan 0.000 0.528 275 H N -5.413 113.071 119.070 -0.977 0.000 2.887 275 H HA 0.120 4.683 4.556 0.012 0.000 0.290 275 H C 0.092 174.848 175.328 -0.954 0.000 1.429 275 H CA -0.953 54.308 56.048 -1.311 0.000 1.137 275 H CB -0.503 28.956 29.762 -0.506 0.000 1.824 275 H HN -0.172 nan 8.280 nan 0.000 0.520 276 F N 0.949 120.662 119.950 -0.396 0.000 2.120 276 F HA -0.190 4.343 4.527 0.011 0.000 0.300 276 F C 1.708 177.566 175.800 0.097 0.000 1.095 276 F CA 2.352 60.333 58.000 -0.032 0.000 1.249 276 F CB -0.328 38.668 39.000 -0.006 0.000 0.995 276 F HN 0.295 nan 8.300 nan 0.000 0.480 277 V N 0.414 120.440 119.914 0.188 0.000 2.332 277 V HA -0.329 3.798 4.120 0.012 0.000 0.248 277 V C 2.115 178.275 176.094 0.109 0.000 1.055 277 V CA 2.209 64.585 62.300 0.126 0.000 1.038 277 V CB -0.787 31.104 31.823 0.113 0.000 0.651 277 V HN 0.291 nan 8.190 nan 0.000 0.450 278 D N 0.581 121.071 120.400 0.151 0.000 2.092 278 D HA -0.143 4.504 4.640 0.012 0.000 0.193 278 D C 2.274 178.535 176.300 -0.065 0.000 0.994 278 D CA 1.782 55.753 54.000 -0.048 0.000 0.828 278 D CB -0.564 40.068 40.800 -0.279 0.000 0.963 278 D HN 0.416 nan 8.370 nan 0.000 0.450 279 A N -0.081 122.700 122.820 -0.065 0.000 1.948 279 A HA -0.262 4.065 4.320 0.012 0.000 0.220 279 A C 2.221 179.669 177.584 -0.227 0.000 1.177 279 A CA 1.547 53.540 52.037 -0.074 0.000 0.636 279 A CB -1.105 17.935 19.000 0.067 0.000 0.815 279 A HN 0.380 nan 8.150 nan 0.000 0.449 280 Y N 0.095 120.159 120.300 -0.393 0.000 2.109 280 Y HA -0.130 4.427 4.550 0.012 0.000 0.285 280 Y C 2.146 177.879 175.900 -0.277 0.000 1.131 280 Y CA 1.890 59.759 58.100 -0.385 0.000 1.121 280 Y CB -0.249 38.003 38.460 -0.345 0.000 0.987 280 Y HN 0.214 nan 8.280 nan 0.000 0.495 281 L N 0.013 121.287 121.223 0.085 0.000 2.129 281 L HA -0.298 4.049 4.340 0.012 0.000 0.212 281 L C 1.933 178.755 176.870 -0.081 0.000 1.087 281 L CA 1.432 56.293 54.840 0.035 0.000 0.757 281 L CB -0.646 41.432 42.059 0.032 0.000 0.896 281 L HN 0.289 nan 8.230 nan 0.000 0.434 282 D N -0.115 120.203 120.400 -0.137 0.000 2.092 282 D HA -0.178 4.469 4.640 0.012 0.000 0.193 282 D C 2.235 178.368 176.300 -0.279 0.000 0.994 282 D CA 1.110 55.003 54.000 -0.178 0.000 0.828 282 D CB -0.093 40.601 40.800 -0.177 0.000 0.963 282 D HN 0.288 nan 8.370 nan 0.000 0.450 283 E N -0.004 119.909 120.200 -0.479 0.000 2.110 283 E HA -0.127 4.230 4.350 0.012 0.000 0.193 283 E C 2.266 178.510 176.600 -0.594 0.000 0.988 283 E CA 0.523 56.454 56.400 -0.782 0.000 0.804 283 E CB -0.246 28.437 29.700 -1.695 0.000 0.745 283 E HN 0.426 nan 8.360 nan 0.000 0.458 284 M N 0.754 120.122 119.600 -0.387 0.000 2.117 284 M HA -0.171 4.316 4.480 0.012 0.000 0.262 284 M C 1.596 177.843 176.300 -0.087 0.000 1.065 284 M CA 1.292 56.519 55.300 -0.123 0.000 1.114 284 M CB -0.211 32.406 32.600 0.027 0.000 1.361 284 M HN -0.078 nan 8.290 nan 0.000 0.408 285 D N 0.194 120.531 120.400 -0.106 0.000 2.117 285 D HA -0.141 4.507 4.640 0.012 0.000 0.198 285 D C 1.796 178.044 176.300 -0.087 0.000 0.982 285 D CA 1.161 55.116 54.000 -0.076 0.000 0.828 285 D CB -0.370 40.387 40.800 -0.071 0.000 0.967 285 D HN 0.449 nan 8.370 nan 0.000 0.464 286 Q N -0.425 119.294 119.800 -0.134 0.000 2.541 286 Q HA 0.059 4.406 4.340 0.012 0.000 0.215 286 Q C 1.002 176.950 176.000 -0.087 0.000 0.977 286 Q CA 0.820 56.550 55.803 -0.121 0.000 0.934 286 Q CB 0.210 28.848 28.738 -0.168 0.000 0.988 286 Q HN 0.167 nan 8.270 nan 0.000 0.521 287 G N -0.433 108.326 108.800 -0.070 0.000 4.552 287 G HA2 0.099 4.066 3.960 0.012 0.000 0.281 287 G HA3 0.099 4.066 3.960 0.012 0.000 0.281 287 G C 0.476 175.382 174.900 0.009 0.000 1.037 287 G CA -0.385 44.708 45.100 -0.013 0.000 0.806 287 G HN 0.016 nan 8.290 nan 0.000 0.495 288 K N 0.411 120.809 120.400 -0.004 0.000 2.097 288 K HA -0.102 4.225 4.320 0.012 0.000 0.206 288 K C 2.178 178.785 176.600 0.013 0.000 1.049 288 K CA 1.320 57.611 56.287 0.008 0.000 0.933 288 K CB 0.120 32.619 32.500 -0.001 0.000 0.717 288 K HN 0.167 nan 8.250 nan 0.000 0.442 289 N N 1.201 119.905 118.700 0.006 0.000 2.062 289 N HA -0.145 4.602 4.740 0.012 0.000 0.191 289 N C 0.331 175.851 175.510 0.017 0.000 1.042 289 N CA 0.897 53.952 53.050 0.009 0.000 0.845 289 N CB -0.574 37.914 38.487 0.002 0.000 1.024 289 N HN 0.130 nan 8.380 nan 0.000 0.424 290 D N 1.562 121.974 120.400 0.020 0.000 2.389 290 D HA 0.033 4.680 4.640 0.012 0.000 0.263 290 D C -1.785 174.538 176.300 0.039 0.000 1.255 290 D CA -1.361 52.657 54.000 0.029 0.000 0.914 290 D CB 1.030 41.851 40.800 0.035 0.000 1.116 290 D HN 0.154 nan 8.370 nan 0.000 0.502 291 P HA 0.029 nan 4.420 nan 0.000 0.249 291 P C 0.429 177.757 177.300 0.047 0.000 1.229 291 P CA 0.245 63.370 63.100 0.042 0.000 0.788 291 P CB 0.166 31.886 31.700 0.034 0.000 1.072 292 S N -2.471 113.256 115.700 0.046 0.000 2.574 292 S HA 0.194 4.671 4.470 0.012 0.000 0.242 292 S C 0.626 175.260 174.600 0.056 0.000 0.982 292 S CA -0.442 57.786 58.200 0.047 0.000 0.977 292 S CB -0.755 62.467 63.200 0.037 0.000 0.814 292 S HN -0.043 nan 8.310 nan 0.000 0.464 293 S N 2.389 118.134 115.700 0.075 0.000 2.488 293 S HA 0.216 4.694 4.470 0.012 0.000 0.278 293 S C 1.541 176.204 174.600 0.106 0.000 1.259 293 S CA 0.159 58.424 58.200 0.109 0.000 1.061 293 S CB 0.481 63.767 63.200 0.144 0.000 0.910 293 S HN 0.637 nan 8.310 nan 0.000 0.491 294 T N 3.303 117.875 114.554 0.029 0.000 2.995 294 T HA 0.087 4.444 4.350 0.012 0.000 0.269 294 T C 0.544 175.291 174.700 0.077 0.000 1.091 294 T CA 0.331 62.438 62.100 0.012 0.000 1.128 294 T CB -0.533 68.295 68.868 -0.067 0.000 0.891 294 T HN 0.505 nan 8.240 nan 0.000 0.492 295 F N 3.572 123.563 119.950 0.069 0.000 2.578 295 F HA 0.421 4.956 4.527 0.013 0.000 0.376 295 F C 1.164 177.111 175.800 0.245 0.000 1.085 295 F CA -0.083 57.948 58.000 0.051 0.000 1.260 295 F CB 0.354 39.153 39.000 -0.336 0.000 1.095 295 F HN 0.329 nan 8.300 nan 0.000 0.573 296 S N 2.120 118.192 115.700 0.620 0.000 2.615 296 S HA 0.324 4.801 4.470 0.012 0.000 0.269 296 S C 0.383 175.139 174.600 0.260 0.000 1.161 296 S CA -1.143 57.279 58.200 0.369 0.000 0.817 296 S CB 1.843 65.189 63.200 0.244 0.000 1.131 296 S HN 0.554 nan 8.310 nan 0.000 0.467 297 K N 0.458 120.930 120.400 0.120 0.000 2.063 297 K HA -0.148 4.179 4.320 0.012 0.000 0.208 297 K C 1.420 177.953 176.600 -0.111 0.000 1.048 297 K CA 2.202 58.486 56.287 -0.004 0.000 0.928 297 K CB -0.432 32.074 32.500 0.010 0.000 0.713 297 K HN 0.695 nan 8.250 nan 0.000 0.442 298 E N 0.301 120.450 120.200 -0.085 0.000 2.072 298 E HA -0.071 4.286 4.350 0.012 0.000 0.190 298 E C 1.741 178.035 176.600 -0.509 0.000 0.982 298 E CA 0.817 57.036 56.400 -0.302 0.000 0.803 298 E CB -0.156 29.475 29.700 -0.115 0.000 0.755 298 E HN 0.240 nan 8.360 nan 0.000 0.453 299 N N 0.385 119.059 118.700 -0.043 0.000 2.289 299 N HA -0.125 4.622 4.740 0.012 0.000 0.184 299 N C 1.674 177.245 175.510 0.100 0.000 1.016 299 N CA 0.509 53.668 53.050 0.182 0.000 0.872 299 N CB -0.117 38.605 38.487 0.392 0.000 0.973 299 N HN 0.131 nan 8.380 nan 0.000 0.433 300 L N 1.071 122.149 121.223 -0.242 0.000 2.027 300 L HA 0.025 4.372 4.340 0.012 0.000 0.206 300 L C 1.915 178.655 176.870 -0.217 0.000 1.074 300 L CA 1.244 55.716 54.840 -0.613 0.000 0.745 300 L CB -0.551 40.953 42.059 -0.925 0.000 0.898 300 L HN 0.028 nan 8.230 nan 0.000 0.433 301 I N -1.081 119.320 120.570 -0.283 0.000 2.163 301 I HA -0.312 3.865 4.170 0.012 0.000 0.243 301 I C 2.162 178.261 176.117 -0.029 0.000 1.085 301 I CA 1.339 62.482 61.300 -0.261 0.000 1.347 301 I CB -0.431 37.214 38.000 -0.592 0.000 1.044 301 I HN 0.179 nan 8.210 nan 0.000 0.408 302 F N 1.015 121.016 119.950 0.086 0.000 2.186 302 F HA -0.180 4.354 4.527 0.011 0.000 0.299 302 F C 2.942 178.820 175.800 0.129 0.000 1.090 302 F CA 1.311 59.385 58.000 0.124 0.000 1.307 302 F CB -1.442 37.624 39.000 0.110 0.000 1.019 302 F HN 0.146 nan 8.300 nan 0.000 0.489 303 S N -0.571 115.317 115.700 0.314 0.000 2.387 303 S HA -0.084 4.393 4.470 0.012 0.000 0.226 303 S C 2.136 176.845 174.600 0.181 0.000 1.026 303 S CA 1.026 59.392 58.200 0.277 0.000 0.972 303 S CB -1.067 62.413 63.200 0.466 0.000 0.814 303 S HN 0.135 nan 8.310 nan 0.000 0.477 304 V N 2.579 122.604 119.914 0.184 0.000 2.295 304 V HA -0.051 4.077 4.120 0.012 0.000 0.246 304 V C 2.910 179.115 176.094 0.184 0.000 1.049 304 V CA 1.948 64.313 62.300 0.109 0.000 1.024 304 V CB -1.623 30.281 31.823 0.135 0.000 0.648 304 V HN 0.638 nan 8.190 nan 0.000 0.447 305 G N -0.757 108.215 108.800 0.286 0.000 2.476 305 G HA2 -0.282 3.685 3.960 0.012 0.000 0.218 305 G HA3 -0.282 3.685 3.960 0.012 0.000 0.218 305 G C 1.465 176.591 174.900 0.378 0.000 1.164 305 G CA 1.082 46.477 45.100 0.492 0.000 0.768 305 G HN 0.569 nan 8.290 nan 0.000 0.560 306 E N -0.144 120.213 120.200 0.262 0.000 2.077 306 E HA -0.034 4.323 4.350 0.012 0.000 0.193 306 E C 2.601 179.203 176.600 0.003 0.000 0.989 306 E CA 0.614 57.080 56.400 0.110 0.000 0.800 306 E CB -0.174 29.587 29.700 0.103 0.000 0.746 306 E HN 0.404 nan 8.360 nan 0.000 0.452 307 L N 0.561 121.793 121.223 0.015 0.000 2.093 307 L HA -0.158 4.189 4.340 0.012 0.000 0.208 307 L C 2.369 179.259 176.870 0.033 0.000 1.085 307 L CA 0.758 55.594 54.840 -0.007 0.000 0.755 307 L CB -0.268 41.769 42.059 -0.036 0.000 0.904 307 L HN 0.177 nan 8.230 nan 0.000 0.435 308 I N -0.506 120.094 120.570 0.050 0.000 2.142 308 I HA -0.306 3.871 4.170 0.012 0.000 0.240 308 I C 2.430 178.493 176.117 -0.090 0.000 1.078 308 I CA 1.377 62.723 61.300 0.077 0.000 1.343 308 I CB -0.123 38.004 38.000 0.212 0.000 1.046 308 I HN 0.187 nan 8.210 nan 0.000 0.405 309 I N 0.814 121.170 120.570 -0.357 0.000 2.546 309 I HA -0.129 4.049 4.170 0.012 0.000 0.255 309 I C 2.416 178.366 176.117 -0.278 0.000 1.163 309 I CA 1.066 62.033 61.300 -0.555 0.000 1.457 309 I CB -0.381 36.798 38.000 -1.367 0.000 1.092 309 I HN 0.107 nan 8.210 nan 0.000 0.434 310 A N -0.109 122.607 122.820 -0.174 0.000 1.930 310 A HA 0.012 4.339 4.320 0.012 0.000 0.217 310 A C 2.383 179.952 177.584 -0.024 0.000 1.175 310 A CA 1.476 53.461 52.037 -0.087 0.000 0.627 310 A CB -1.441 17.523 19.000 -0.060 0.000 0.815 310 A HN 0.442 nan 8.150 nan 0.000 0.443 311 G N -1.381 107.426 108.800 0.012 0.000 2.395 311 G HA2 -0.032 3.935 3.960 0.012 0.000 0.214 311 G HA3 -0.032 3.935 3.960 0.012 0.000 0.214 311 G C 1.576 176.503 174.900 0.046 0.000 1.177 311 G CA 1.517 46.661 45.100 0.072 0.000 0.794 311 G HN 0.407 nan 8.290 nan 0.000 0.532 312 T N 0.663 115.225 114.554 0.013 0.000 2.701 312 T HA -0.027 4.330 4.350 0.012 0.000 0.263 312 T C 2.233 176.916 174.700 -0.029 0.000 1.040 312 T CA 1.159 63.260 62.100 0.002 0.000 1.147 312 T CB -0.111 68.757 68.868 0.000 0.000 0.865 312 T HN 0.109 nan 8.240 nan 0.000 0.426 313 E N 0.854 121.017 120.200 -0.063 0.000 2.077 313 E HA -0.120 4.237 4.350 0.012 0.000 0.193 313 E C 2.696 179.282 176.600 -0.022 0.000 0.989 313 E CA 1.782 58.147 56.400 -0.059 0.000 0.800 313 E CB -0.388 29.257 29.700 -0.092 0.000 0.746 313 E HN 0.703 nan 8.360 nan 0.000 0.452 314 T N -1.847 112.702 114.554 -0.009 0.000 2.770 314 T HA -0.062 4.295 4.350 0.012 0.000 0.258 314 T C 2.106 176.828 174.700 0.035 0.000 1.039 314 T CA 1.728 63.837 62.100 0.015 0.000 1.143 314 T CB -0.750 68.127 68.868 0.016 0.000 0.866 314 T HN -0.041 nan 8.240 nan 0.000 0.428 315 T N 2.071 116.651 114.554 0.044 0.000 2.746 315 T HA -0.088 4.269 4.350 0.012 0.000 0.267 315 T C 2.264 176.974 174.700 0.017 0.000 1.039 315 T CA 1.821 63.952 62.100 0.053 0.000 1.142 315 T CB -1.101 67.807 68.868 0.067 0.000 0.866 315 T HN 0.489 nan 8.240 nan 0.000 0.444 316 T N 2.703 117.248 114.554 -0.016 0.000 2.699 316 T HA -0.148 4.209 4.350 0.012 0.000 0.268 316 T C 2.010 176.708 174.700 -0.003 0.000 1.036 316 T CA 1.205 63.282 62.100 -0.038 0.000 1.147 316 T CB -0.383 68.456 68.868 -0.047 0.000 0.862 316 T HN 0.338 nan 8.240 nan 0.000 0.446 317 N N 0.658 119.371 118.700 0.022 0.000 2.216 317 N HA -0.014 4.733 4.740 0.012 0.000 0.183 317 N C 2.014 177.627 175.510 0.172 0.000 1.017 317 N CA 0.576 53.658 53.050 0.053 0.000 0.861 317 N CB -0.608 37.933 38.487 0.090 0.000 0.986 317 N HN 0.203 nan 8.380 nan 0.000 0.428 318 V N 1.975 121.983 119.914 0.156 0.000 2.282 318 V HA -0.206 3.921 4.120 0.012 0.000 0.249 318 V C 2.398 178.585 176.094 0.155 0.000 1.057 318 V CA 1.351 63.748 62.300 0.161 0.000 1.032 318 V CB -0.487 31.379 31.823 0.071 0.000 0.645 318 V HN 0.240 nan 8.190 nan 0.000 0.447 319 L N -0.892 120.394 121.223 0.106 0.000 2.093 319 L HA -0.137 4.210 4.340 0.012 0.000 0.208 319 L C 2.755 179.712 176.870 0.144 0.000 1.085 319 L CA 1.495 56.410 54.840 0.123 0.000 0.755 319 L CB -0.524 41.580 42.059 0.076 0.000 0.904 319 L HN 0.231 nan 8.230 nan 0.000 0.435 320 R N -1.058 119.495 120.500 0.089 0.000 2.092 320 R HA -0.170 4.178 4.340 0.012 0.000 0.231 320 R C 2.130 178.483 176.300 0.088 0.000 1.119 320 R CA 1.726 57.862 56.100 0.060 0.000 0.970 320 R CB -0.344 29.916 30.300 -0.066 0.000 0.864 320 R HN 0.375 nan 8.270 nan 0.000 0.440 321 W N 0.721 122.112 121.300 0.151 0.000 2.379 321 W HA -0.115 4.552 4.660 0.012 0.000 0.307 321 W C 2.617 179.260 176.519 0.206 0.000 1.200 321 W CA 0.824 58.276 57.345 0.177 0.000 1.297 321 W CB -0.328 29.205 29.460 0.123 0.000 1.140 321 W HN 0.158 nan 8.180 nan 0.000 0.507 322 A N 0.707 123.737 122.820 0.349 0.000 1.884 322 A HA -0.267 4.060 4.320 0.012 0.000 0.219 322 A C 1.799 179.583 177.584 0.333 0.000 1.197 322 A CA 2.256 54.444 52.037 0.253 0.000 0.637 322 A CB -1.156 17.892 19.000 0.080 0.000 0.827 322 A HN 0.322 nan 8.150 nan 0.000 0.450 323 I N -1.036 119.683 120.570 0.250 0.000 2.226 323 I HA -0.235 3.942 4.170 0.012 0.000 0.245 323 I C 2.414 178.540 176.117 0.016 0.000 1.100 323 I CA 1.193 62.550 61.300 0.095 0.000 1.374 323 I CB -0.327 37.608 38.000 -0.107 0.000 1.057 323 I HN 0.386 nan 8.210 nan 0.000 0.413 324 L N 0.415 121.661 121.223 0.039 0.000 2.017 324 L HA -0.191 4.156 4.340 0.012 0.000 0.208 324 L C 2.164 178.972 176.870 -0.103 0.000 1.073 324 L CA 2.005 56.752 54.840 -0.155 0.000 0.745 324 L CB -0.730 41.136 42.059 -0.322 0.000 0.894 324 L HN 0.065 nan 8.230 nan 0.000 0.432 325 F N -1.637 118.301 119.950 -0.019 0.000 2.407 325 F HA -0.164 4.370 4.527 0.012 0.000 0.299 325 F C 2.174 177.991 175.800 0.028 0.000 1.097 325 F CA 0.583 58.543 58.000 -0.067 0.000 1.422 325 F CB -0.203 38.644 39.000 -0.255 0.000 1.067 325 F HN 0.104 nan 8.300 nan 0.000 0.539 326 M N -0.569 119.142 119.600 0.185 0.000 2.236 326 M HA 0.000 4.487 4.480 0.012 0.000 0.266 326 M C 2.536 178.783 176.300 -0.090 0.000 1.070 326 M CA 1.218 56.600 55.300 0.137 0.000 1.137 326 M CB -1.650 31.047 32.600 0.161 0.000 1.378 326 M HN 0.126 nan 8.290 nan 0.000 0.426 327 A N -0.026 122.596 122.820 -0.329 0.000 1.969 327 A HA -0.117 4.210 4.320 0.012 0.000 0.218 327 A C 2.205 179.372 177.584 -0.694 0.000 1.169 327 A CA 1.192 52.790 52.037 -0.732 0.000 0.635 327 A CB -0.694 17.461 19.000 -1.409 0.000 0.810 327 A HN 0.399 nan 8.150 nan 0.000 0.445 328 L N -2.032 118.908 121.223 -0.471 0.000 2.095 328 L HA 0.115 4.462 4.340 0.012 0.000 0.204 328 L C 0.157 176.700 176.870 -0.545 0.000 1.080 328 L CA 1.304 55.876 54.840 -0.446 0.000 0.759 328 L CB -0.277 41.350 42.059 -0.719 0.000 0.914 328 L HN 0.421 nan 8.230 nan 0.000 0.439 329 Y N 0.478 120.793 120.300 0.024 0.000 2.915 329 Y HA 0.348 4.905 4.550 0.012 0.000 0.350 329 Y C -1.530 174.433 175.900 0.106 0.000 1.061 329 Y CA -2.075 56.085 58.100 0.099 0.000 1.179 329 Y CB 0.197 38.768 38.460 0.186 0.000 1.180 329 Y HN 0.108 nan 8.280 nan 0.000 0.605 330 P HA -0.169 nan 4.420 nan 0.000 0.221 330 P C 0.647 178.059 177.300 0.187 0.000 1.145 330 P CA 1.368 64.570 63.100 0.170 0.000 0.795 330 P CB 0.551 32.345 31.700 0.157 0.000 0.775 331 N N 0.227 119.044 118.700 0.195 0.000 2.142 331 N HA -0.065 4.682 4.740 0.012 0.000 0.186 331 N C 1.972 177.592 175.510 0.183 0.000 1.023 331 N CA 0.963 54.106 53.050 0.156 0.000 0.852 331 N CB -0.705 37.864 38.487 0.136 0.000 0.998 331 N HN 0.258 nan 8.380 nan 0.000 0.424 332 I N 1.174 121.906 120.570 0.270 0.000 2.286 332 I HA -0.249 3.928 4.170 0.012 0.000 0.248 332 I C 2.609 178.945 176.117 0.365 0.000 1.115 332 I CA 0.930 62.448 61.300 0.363 0.000 1.392 332 I CB -0.239 38.010 38.000 0.415 0.000 1.065 332 I HN 0.217 nan 8.210 nan 0.000 0.418 333 Q N 1.090 121.061 119.800 0.286 0.000 2.046 333 Q HA -0.166 4.182 4.340 0.012 0.000 0.200 333 Q C 2.301 178.404 176.000 0.172 0.000 0.975 333 Q CA 1.907 57.845 55.803 0.225 0.000 0.836 333 Q CB -0.297 28.545 28.738 0.173 0.000 0.896 333 Q HN 0.540 nan 8.270 nan 0.000 0.428 334 G N 0.493 109.380 108.800 0.145 0.000 2.469 334 G HA2 -0.317 3.650 3.960 0.012 0.000 0.219 334 G HA3 -0.317 3.650 3.960 0.012 0.000 0.219 334 G C 1.265 176.198 174.900 0.055 0.000 1.150 334 G CA 0.920 46.072 45.100 0.087 0.000 0.763 334 G HN 0.415 nan 8.290 nan 0.000 0.561 335 Q N -0.356 119.468 119.800 0.041 0.000 2.050 335 Q HA -0.072 4.275 4.340 0.012 0.000 0.202 335 Q C 2.912 178.933 176.000 0.034 0.000 0.980 335 Q CA 1.399 57.147 55.803 -0.091 0.000 0.840 335 Q CB -0.297 28.191 28.738 -0.417 0.000 0.898 335 Q HN 0.389 nan 8.270 nan 0.000 0.424 336 V N 1.057 121.116 119.914 0.241 0.000 2.287 336 V HA -0.327 3.800 4.120 0.012 0.000 0.248 336 V C 2.145 178.304 176.094 0.109 0.000 1.053 336 V CA 2.090 64.547 62.300 0.261 0.000 1.027 336 V CB -0.561 31.433 31.823 0.284 0.000 0.646 336 V HN 0.392 nan 8.190 nan 0.000 0.447 337 Q N -0.489 119.353 119.800 0.070 0.000 2.181 337 Q HA -0.262 4.085 4.340 0.012 0.000 0.205 337 Q C 2.338 178.368 176.000 0.051 0.000 0.980 337 Q CA 1.935 57.764 55.803 0.042 0.000 0.862 337 Q CB -0.234 28.530 28.738 0.043 0.000 0.905 337 Q HN 0.605 nan 8.270 nan 0.000 0.429 338 K N 0.778 121.203 120.400 0.041 0.000 2.097 338 K HA -0.210 4.117 4.320 0.012 0.000 0.205 338 K C 1.811 178.428 176.600 0.028 0.000 1.050 338 K CA 1.362 57.664 56.287 0.024 0.000 0.938 338 K CB 0.077 32.572 32.500 -0.009 0.000 0.718 338 K HN 0.141 nan 8.250 nan 0.000 0.442 339 E N 0.434 120.660 120.200 0.043 0.000 2.072 339 E HA -0.139 4.218 4.350 0.012 0.000 0.191 339 E C 1.954 178.593 176.600 0.065 0.000 0.985 339 E CA 1.150 57.588 56.400 0.063 0.000 0.801 339 E CB -0.002 29.768 29.700 0.116 0.000 0.750 339 E HN 0.322 nan 8.360 nan 0.000 0.452 340 I N 1.395 122.000 120.570 0.059 0.000 2.208 340 I HA -0.289 3.888 4.170 0.012 0.000 0.245 340 I C 1.890 178.034 176.117 0.044 0.000 1.097 340 I CA 1.128 62.453 61.300 0.041 0.000 1.363 340 I CB -0.274 37.730 38.000 0.007 0.000 1.051 340 I HN 0.100 nan 8.210 nan 0.000 0.413 341 D N 0.804 121.234 120.400 0.050 0.000 2.117 341 D HA -0.119 4.528 4.640 0.012 0.000 0.197 341 D C 2.238 178.551 176.300 0.022 0.000 0.987 341 D CA 1.373 55.400 54.000 0.046 0.000 0.829 341 D CB -0.150 40.686 40.800 0.060 0.000 0.961 341 D HN 0.315 nan 8.370 nan 0.000 0.460 342 L N -0.189 121.047 121.223 0.022 0.000 2.375 342 L HA 0.026 4.373 4.340 0.012 0.000 0.215 342 L C 1.712 178.596 176.870 0.022 0.000 1.108 342 L CA 0.173 55.021 54.840 0.013 0.000 0.830 342 L CB 0.266 42.329 42.059 0.008 0.000 0.959 342 L HN 0.007 nan 8.230 nan 0.000 0.457 343 I N -1.131 119.462 120.570 0.038 0.000 3.300 343 I HA 0.026 4.203 4.170 0.012 0.000 0.279 343 I C 2.087 178.236 176.117 0.053 0.000 1.172 343 I CA 1.184 62.513 61.300 0.049 0.000 1.431 343 I CB -0.432 37.610 38.000 0.071 0.000 1.240 343 I HN 0.210 nan 8.210 nan 0.000 0.453 344 M N 0.093 119.726 119.600 0.055 0.000 2.486 344 M HA 0.303 4.790 4.480 0.012 0.000 0.264 344 M C 0.787 177.108 176.300 0.035 0.000 1.125 344 M CA 0.535 55.867 55.300 0.053 0.000 1.144 344 M CB 0.356 32.989 32.600 0.056 0.000 1.353 344 M HN 0.298 nan 8.290 nan 0.000 0.466 345 G N 0.673 109.488 108.800 0.026 0.000 2.721 345 G HA2 -0.125 3.842 3.960 0.012 0.000 0.686 345 G HA3 -0.125 3.842 3.960 0.012 0.000 0.686 345 G C -2.584 172.327 174.900 0.018 0.000 1.236 345 G CA -1.126 43.981 45.100 0.011 0.000 0.786 345 G HN 0.044 nan 8.290 nan 0.000 0.616 346 P HA -0.072 nan 4.420 nan 0.000 0.217 346 P C 1.166 178.507 177.300 0.068 0.000 1.148 346 P CA 1.748 64.872 63.100 0.040 0.000 0.828 346 P CB 0.065 31.718 31.700 -0.078 0.000 0.783 347 N N -2.324 116.397 118.700 0.036 0.000 2.197 347 N HA 0.175 4.922 4.740 0.012 0.000 0.228 347 N C 0.535 176.060 175.510 0.025 0.000 1.212 347 N CA -0.001 53.072 53.050 0.038 0.000 0.883 347 N CB 0.179 38.693 38.487 0.046 0.000 1.107 347 N HN -0.024 nan 8.380 nan 0.000 0.519 348 G N 0.284 109.099 108.800 0.024 0.000 2.432 348 G HA2 0.161 4.128 3.960 0.012 0.000 0.257 348 G HA3 0.161 4.128 3.960 0.012 0.000 0.257 348 G C -0.076 174.841 174.900 0.028 0.000 1.238 348 G CA -0.397 44.717 45.100 0.025 0.000 0.838 348 G HN 0.050 nan 8.290 nan 0.000 0.547 349 K N 2.895 123.311 120.400 0.027 0.000 2.402 349 K HA 0.108 4.436 4.320 0.012 0.000 0.285 349 K C -1.986 174.645 176.600 0.052 0.000 1.054 349 K CA -0.835 55.469 56.287 0.029 0.000 1.001 349 K CB 0.539 33.053 32.500 0.023 0.000 0.946 349 K HN 0.272 nan 8.250 nan 0.000 0.473 350 P HA -0.090 nan 4.420 nan 0.000 0.266 350 P C -0.782 176.612 177.300 0.157 0.000 1.186 350 P CA 0.227 63.384 63.100 0.095 0.000 0.767 350 P CB 0.773 32.500 31.700 0.044 0.000 0.820 351 S N 1.534 117.387 115.700 0.255 0.000 2.549 351 S HA 0.233 4.710 4.470 0.012 0.000 0.280 351 S C 0.307 175.135 174.600 0.380 0.000 1.109 351 S CA -0.813 57.546 58.200 0.264 0.000 0.905 351 S CB 0.445 63.746 63.200 0.168 0.000 1.081 351 S HN 0.666 nan 8.310 nan 0.000 0.477 352 W N 3.478 124.840 121.300 0.102 0.000 2.358 352 W HA -0.172 4.495 4.660 0.012 0.000 0.303 352 W C 0.803 177.260 176.519 -0.104 0.000 1.208 352 W CA 1.834 59.163 57.345 -0.028 0.000 1.274 352 W CB -0.245 29.208 29.460 -0.012 0.000 1.138 352 W HN 0.835 nan 8.180 nan 0.000 0.515 353 D N 0.898 121.277 120.400 -0.035 0.000 2.154 353 D HA -0.253 4.394 4.640 0.012 0.000 0.190 353 D C 1.405 177.598 176.300 -0.179 0.000 1.003 353 D CA 2.196 56.118 54.000 -0.129 0.000 0.849 353 D CB -0.807 39.995 40.800 0.003 0.000 0.942 353 D HN 0.134 nan 8.370 nan 0.000 0.446 354 D N 0.112 120.483 120.400 -0.048 0.000 2.411 354 D HA -0.136 4.511 4.640 0.012 0.000 0.226 354 D C 1.722 177.981 176.300 -0.068 0.000 0.988 354 D CA 0.343 54.356 54.000 0.022 0.000 0.938 354 D CB -0.153 40.764 40.800 0.194 0.000 0.883 354 D HN 0.380 nan 8.370 nan 0.000 0.525 355 K N 0.919 121.048 120.400 -0.452 0.000 2.001 355 K HA -0.195 4.132 4.320 0.012 0.000 0.214 355 K C 1.996 178.394 176.600 -0.337 0.000 1.050 355 K CA 1.945 57.797 56.287 -0.725 0.000 0.934 355 K CB -0.152 31.580 32.500 -1.280 0.000 0.718 355 K HN 0.343 nan 8.250 nan 0.000 0.443 356 C N 0.071 119.200 119.300 -0.285 0.000 2.491 356 C HA 0.206 4.673 4.460 0.012 0.000 0.277 356 C C 1.712 176.698 174.990 -0.007 0.000 1.455 356 C CA -0.154 58.786 59.018 -0.130 0.000 1.758 356 C CB -0.815 26.856 27.740 -0.116 0.000 1.745 356 C HN 0.312 nan 8.230 nan 0.000 0.558 357 K N 0.321 120.717 120.400 -0.006 0.000 2.404 357 K HA 0.311 4.638 4.320 0.012 0.000 0.194 357 K C 0.497 177.139 176.600 0.070 0.000 1.023 357 K CA 0.417 56.732 56.287 0.046 0.000 1.094 357 K CB 0.079 32.602 32.500 0.039 0.000 0.841 357 K HN 0.545 nan 8.250 nan 0.000 0.523 358 M N 1.278 120.928 119.600 0.083 0.000 2.488 358 M HA 0.169 4.656 4.480 0.012 0.000 0.204 358 M C -2.113 174.271 176.300 0.141 0.000 0.969 358 M CA -1.521 53.865 55.300 0.144 0.000 0.720 358 M CB 1.355 34.100 32.600 0.241 0.000 1.427 358 M HN -0.164 nan 8.290 nan 0.000 0.427 359 P HA -0.180 nan 4.420 nan 0.000 0.217 359 P C 1.219 178.639 177.300 0.200 0.000 1.151 359 P CA 1.351 64.544 63.100 0.156 0.000 0.828 359 P CB 0.061 31.873 31.700 0.186 0.000 0.788 360 Y N 1.423 121.783 120.300 0.100 0.000 2.333 360 Y HA -0.137 4.421 4.550 0.012 0.000 0.290 360 Y C 2.156 178.137 175.900 0.135 0.000 1.144 360 Y CA 1.951 60.115 58.100 0.106 0.000 1.228 360 Y CB -0.937 37.569 38.460 0.076 0.000 0.985 360 Y HN -0.077 nan 8.280 nan 0.000 0.542 361 T N -0.309 114.379 114.554 0.222 0.000 2.896 361 T HA -0.108 4.249 4.350 0.012 0.000 0.263 361 T C 1.597 176.383 174.700 0.142 0.000 1.050 361 T CA 1.371 63.611 62.100 0.235 0.000 1.140 361 T CB -0.097 68.968 68.868 0.328 0.000 0.877 361 T HN 0.414 nan 8.240 nan 0.000 0.457 362 E N 1.289 121.522 120.200 0.054 0.000 2.077 362 E HA -0.085 4.272 4.350 0.012 0.000 0.193 362 E C 2.592 179.124 176.600 -0.113 0.000 0.989 362 E CA 0.993 57.306 56.400 -0.144 0.000 0.800 362 E CB -0.212 29.073 29.700 -0.691 0.000 0.746 362 E HN 0.461 nan 8.360 nan 0.000 0.452 363 A N 1.085 123.873 122.820 -0.053 0.000 1.865 363 A HA -0.186 4.141 4.320 0.012 0.000 0.217 363 A C 2.548 180.017 177.584 -0.193 0.000 1.191 363 A CA 1.545 53.574 52.037 -0.014 0.000 0.623 363 A CB -0.898 18.094 19.000 -0.014 0.000 0.826 363 A HN 0.125 nan 8.150 nan 0.000 0.444 364 V N -0.015 119.738 119.914 -0.269 0.000 2.287 364 V HA -0.281 3.846 4.120 0.012 0.000 0.248 364 V C 2.585 178.574 176.094 -0.175 0.000 1.053 364 V CA 2.089 64.257 62.300 -0.221 0.000 1.027 364 V CB -0.790 30.976 31.823 -0.095 0.000 0.646 364 V HN 0.562 nan 8.190 nan 0.000 0.447 365 L N -1.014 120.093 121.223 -0.192 0.000 2.131 365 L HA -0.194 4.153 4.340 0.012 0.000 0.210 365 L C 2.499 179.219 176.870 -0.251 0.000 1.092 365 L CA 1.558 56.249 54.840 -0.248 0.000 0.759 365 L CB -0.619 41.327 42.059 -0.188 0.000 0.903 365 L HN 0.410 nan 8.230 nan 0.000 0.435 366 H N -1.493 117.354 119.070 -0.372 0.000 2.462 366 H HA -0.141 4.422 4.556 0.012 0.000 0.292 366 H C 2.095 177.153 175.328 -0.450 0.000 1.049 366 H CA 1.060 56.790 56.048 -0.530 0.000 1.334 366 H CB 0.208 29.329 29.762 -1.068 0.000 1.404 366 H HN 0.191 nan 8.280 nan 0.000 0.544 367 E N 0.278 120.336 120.200 -0.236 0.000 2.107 367 E HA -0.080 4.277 4.350 0.012 0.000 0.191 367 E C 2.079 178.663 176.600 -0.026 0.000 0.982 367 E CA 0.626 56.961 56.400 -0.109 0.000 0.809 367 E CB -0.176 29.264 29.700 -0.433 0.000 0.756 367 E HN 0.200 nan 8.360 nan 0.000 0.459 368 V N 0.846 120.766 119.914 0.009 0.000 2.295 368 V HA -0.267 3.860 4.120 0.012 0.000 0.246 368 V C 2.444 178.486 176.094 -0.086 0.000 1.049 368 V CA 1.744 64.050 62.300 0.010 0.000 1.024 368 V CB -0.535 31.270 31.823 -0.030 0.000 0.648 368 V HN 0.324 nan 8.190 nan 0.000 0.447 369 L N -0.437 120.697 121.223 -0.148 0.000 2.042 369 L HA -0.212 4.135 4.340 0.012 0.000 0.210 369 L C 2.757 179.451 176.870 -0.293 0.000 1.076 369 L CA 1.960 56.671 54.840 -0.215 0.000 0.749 369 L CB -0.599 41.307 42.059 -0.255 0.000 0.893 369 L HN 0.292 nan 8.230 nan 0.000 0.432 370 R N -0.541 119.790 120.500 -0.282 0.000 2.073 370 R HA -0.163 4.184 4.340 0.012 0.000 0.229 370 R C 2.378 178.565 176.300 -0.188 0.000 1.120 370 R CA 1.396 57.211 56.100 -0.475 0.000 0.967 370 R CB -0.198 29.852 30.300 -0.417 0.000 0.862 370 R HN 0.180 nan 8.270 nan 0.000 0.436 371 F N 0.489 120.317 119.950 -0.205 0.000 2.118 371 F HA -0.092 4.442 4.527 0.012 0.000 0.293 371 F C 2.080 177.850 175.800 -0.050 0.000 1.102 371 F CA 1.178 59.155 58.000 -0.038 0.000 1.247 371 F CB -0.272 38.716 39.000 -0.020 0.000 1.017 371 F HN 0.048 nan 8.300 nan 0.000 0.475 372 C N 0.458 119.645 119.300 -0.189 0.000 2.468 372 C HA 0.072 4.539 4.460 0.012 0.000 0.277 372 C C 0.375 175.124 174.990 -0.402 0.000 1.400 372 C CA -0.040 58.636 59.018 -0.569 0.000 1.770 372 C CB -1.765 25.469 27.740 -0.844 0.000 1.905 372 C HN 0.529 nan 8.230 nan 0.000 0.519 373 N N 0.881 119.465 118.700 -0.193 0.000 2.642 373 N HA -0.164 4.583 4.740 0.012 0.000 0.269 373 N C 0.295 175.737 175.510 -0.112 0.000 1.073 373 N CA 0.322 53.318 53.050 -0.090 0.000 0.748 373 N CB -0.593 37.888 38.487 -0.011 0.000 0.894 373 N HN 0.388 nan 8.380 nan 0.000 0.548 374 I N 0.150 120.676 120.570 -0.073 0.000 2.286 374 I HA -0.168 4.009 4.170 0.012 0.000 0.248 374 I C 1.272 177.383 176.117 -0.009 0.000 1.115 374 I CA 1.371 62.678 61.300 0.011 0.000 1.392 374 I CB 0.163 38.186 38.000 0.039 0.000 1.065 374 I HN 0.251 nan 8.210 nan 0.000 0.418 375 V N 3.074 122.966 119.914 -0.036 0.000 2.235 375 V HA 0.217 4.344 4.120 0.012 0.000 0.266 375 V C -1.446 174.644 176.094 -0.006 0.000 1.055 375 V CA -0.965 61.324 62.300 -0.018 0.000 0.844 375 V CB 0.593 32.407 31.823 -0.014 0.000 1.097 375 V HN 0.130 nan 8.190 nan 0.000 0.453 376 P HA -0.042 nan 4.420 nan 0.000 0.217 376 P C 0.966 178.293 177.300 0.045 0.000 1.151 376 P CA 1.108 64.147 63.100 -0.102 0.000 0.828 376 P CB 0.592 32.024 31.700 -0.447 0.000 0.788 377 L N -1.653 119.636 121.223 0.109 0.000 2.910 377 L HA 0.360 4.707 4.340 0.012 0.000 0.252 377 L C 1.300 178.311 176.870 0.235 0.000 1.195 377 L CA -0.127 54.840 54.840 0.212 0.000 1.003 377 L CB -0.486 41.777 42.059 0.340 0.000 1.328 377 L HN 0.069 nan 8.230 nan 0.000 0.540 378 G N 1.469 110.359 108.800 0.151 0.000 2.598 378 G HA2 -0.307 3.660 3.960 0.012 0.000 0.269 378 G HA3 -0.307 3.660 3.960 0.012 0.000 0.269 378 G C -0.240 174.737 174.900 0.128 0.000 1.289 378 G CA -0.279 44.907 45.100 0.142 0.000 0.926 378 G HN 0.141 nan 8.290 nan 0.000 0.567 379 I N 0.650 121.278 120.570 0.096 0.000 2.392 379 I HA 0.363 4.540 4.170 0.012 0.000 0.295 379 I C 0.704 176.902 176.117 0.135 0.000 0.985 379 I CA -0.593 60.706 61.300 -0.002 0.000 1.221 379 I CB 1.136 39.064 38.000 -0.119 0.000 1.366 379 I HN 0.386 nan 8.210 nan 0.000 0.467 380 F N 4.844 124.788 119.950 -0.009 0.000 2.607 380 F HA 0.053 4.586 4.527 0.011 0.000 0.374 380 F C 1.082 176.844 175.800 -0.064 0.000 1.104 380 F CA -0.055 57.981 58.000 0.059 0.000 1.296 380 F CB 0.253 39.347 39.000 0.157 0.000 1.085 380 F HN 0.467 nan 8.300 nan 0.000 0.584 381 H N 1.262 120.465 119.070 0.222 0.000 2.559 381 H HA 0.733 5.295 4.556 0.011 0.000 0.343 381 H C -0.570 174.813 175.328 0.092 0.000 1.209 381 H CA -0.783 55.337 56.048 0.120 0.000 1.287 381 H CB 1.941 31.770 29.762 0.110 0.000 1.650 381 H HN 0.672 nan 8.280 nan 0.000 0.567 382 A N 0.600 123.519 122.820 0.165 0.000 2.515 382 A HA 0.407 4.734 4.320 0.012 0.000 0.296 382 A C -0.274 177.270 177.584 -0.066 0.000 1.094 382 A CA -0.768 51.303 52.037 0.056 0.000 0.718 382 A CB 0.966 19.994 19.000 0.047 0.000 1.307 382 A HN 0.685 nan 8.150 nan 0.000 0.408 383 T N -0.245 114.205 114.554 -0.173 0.000 2.851 383 T HA 0.389 4.746 4.350 0.012 0.000 0.298 383 T C 1.003 175.584 174.700 -0.198 0.000 0.977 383 T CA 0.221 62.105 62.100 -0.360 0.000 1.126 383 T CB 0.822 69.451 68.868 -0.397 0.000 0.916 383 T HN 1.145 nan 8.240 nan 0.000 0.529 384 S N 1.102 116.682 115.700 -0.201 0.000 2.558 384 S HA 0.140 4.617 4.470 0.012 0.000 0.217 384 S C 0.491 175.049 174.600 -0.069 0.000 0.975 384 S CA -0.181 57.966 58.200 -0.089 0.000 0.912 384 S CB -0.546 62.626 63.200 -0.046 0.000 0.776 384 S HN 0.994 nan 8.310 nan 0.000 0.526 385 E N -0.220 119.913 120.200 -0.112 0.000 2.439 385 E HA 0.260 4.618 4.350 0.012 0.000 0.279 385 E C -2.112 174.433 176.600 -0.092 0.000 1.077 385 E CA -1.031 55.326 56.400 -0.071 0.000 0.849 385 E CB -0.055 29.622 29.700 -0.038 0.000 1.408 385 E HN -0.078 nan 8.360 nan 0.000 0.457 386 D N 0.195 120.567 120.400 -0.046 0.000 2.478 386 D HA 0.402 5.049 4.640 0.012 0.000 0.234 386 D C -0.485 175.795 176.300 -0.034 0.000 1.154 386 D CA 0.935 54.918 54.000 -0.027 0.000 0.874 386 D CB 1.115 41.916 40.800 0.002 0.000 1.198 386 D HN 0.641 nan 8.370 nan 0.000 0.455 387 A N 1.152 123.965 122.820 -0.011 0.000 2.594 387 A HA 0.574 4.901 4.320 0.012 0.000 0.295 387 A C -1.219 176.415 177.584 0.084 0.000 1.071 387 A CA -0.713 51.337 52.037 0.022 0.000 0.685 387 A CB 1.553 20.527 19.000 -0.043 0.000 1.285 387 A HN 0.258 nan 8.150 nan 0.000 0.405 388 V N 0.871 120.847 119.914 0.103 0.000 2.495 388 V HA 0.673 4.800 4.120 0.012 0.000 0.298 388 V C -0.714 175.449 176.094 0.116 0.000 1.031 388 V CA -0.524 61.835 62.300 0.099 0.000 0.871 388 V CB 1.525 33.383 31.823 0.058 0.000 0.988 388 V HN 0.743 nan 8.190 nan 0.000 0.432 389 V N 5.271 125.256 119.914 0.118 0.000 2.567 389 V HA 0.517 4.644 4.120 0.012 0.000 0.298 389 V C 0.316 176.462 176.094 0.087 0.000 1.047 389 V CA -0.842 61.514 62.300 0.093 0.000 0.880 389 V CB 1.533 33.418 31.823 0.104 0.000 1.009 389 V HN 0.898 nan 8.190 nan 0.000 0.429 390 R N 3.685 124.200 120.500 0.025 0.000 3.251 390 R HA -0.250 4.097 4.340 0.012 0.000 0.249 390 R C 1.285 177.490 176.300 -0.158 0.000 0.949 390 R CA 0.849 56.940 56.100 -0.014 0.000 0.645 390 R CB -1.384 28.946 30.300 0.051 0.000 1.065 390 R HN 1.631 nan 8.270 nan 0.000 0.452 391 G N -1.703 106.995 108.800 -0.170 0.000 2.320 391 G HA2 -0.384 3.583 3.960 0.012 0.000 0.242 391 G HA3 -0.384 3.583 3.960 0.012 0.000 0.242 391 G C 0.091 174.808 174.900 -0.305 0.000 1.033 391 G CA 0.465 45.383 45.100 -0.303 0.000 0.620 391 G HN 0.420 nan 8.290 nan 0.000 0.517 392 Y N 1.097 121.397 120.300 -0.000 0.000 2.374 392 Y HA 0.652 5.209 4.550 0.011 0.000 0.322 392 Y C 0.898 176.810 175.900 0.021 0.000 1.275 392 Y CA 0.051 58.149 58.100 -0.003 0.000 1.307 392 Y CB 1.652 40.072 38.460 -0.066 0.000 1.282 392 Y HN 0.196 nan 8.280 nan 0.000 0.509 393 S N 1.921 117.767 115.700 0.244 0.000 2.472 393 S HA 0.648 5.125 4.470 0.012 0.000 0.303 393 S C -1.094 173.654 174.600 0.247 0.000 1.099 393 S CA -0.592 57.726 58.200 0.196 0.000 1.077 393 S CB 0.110 63.415 63.200 0.176 0.000 1.031 393 S HN 0.542 nan 8.310 nan 0.000 0.487 394 I N 5.755 126.435 120.570 0.184 0.000 2.495 394 I HA 0.328 4.505 4.170 0.012 0.000 0.277 394 I C -2.462 173.726 176.117 0.119 0.000 1.045 394 I CA -2.329 59.087 61.300 0.194 0.000 1.135 394 I CB 1.886 39.951 38.000 0.109 0.000 1.241 394 I HN 0.421 nan 8.210 nan 0.000 0.469 395 P HA -0.038 nan 4.420 nan 0.000 0.268 395 P C -0.238 177.063 177.300 0.002 0.000 1.208 395 P CA -0.277 62.851 63.100 0.047 0.000 0.777 395 P CB 0.563 32.274 31.700 0.017 0.000 0.875 396 K N 1.875 122.262 120.400 -0.022 0.000 2.530 396 K HA 0.078 4.405 4.320 0.012 0.000 0.280 396 K C 1.152 177.734 176.600 -0.029 0.000 1.004 396 K CA 1.234 57.496 56.287 -0.042 0.000 1.071 396 K CB -0.835 31.648 32.500 -0.029 0.000 0.876 396 K HN 0.788 nan 8.250 nan 0.000 0.487 397 G N 2.539 111.316 108.800 -0.037 0.000 2.195 397 G HA2 -0.244 3.723 3.960 0.012 0.000 0.246 397 G HA3 -0.244 3.723 3.960 0.012 0.000 0.246 397 G C 0.109 175.009 174.900 -0.000 0.000 0.984 397 G CA 0.287 45.378 45.100 -0.014 0.000 0.633 397 G HN 0.686 nan 8.290 nan 0.000 0.525 398 T N 2.697 117.254 114.554 0.005 0.000 2.902 398 T HA 0.419 4.776 4.350 0.012 0.000 0.301 398 T C 0.807 175.528 174.700 0.035 0.000 1.012 398 T CA 0.919 63.046 62.100 0.045 0.000 1.151 398 T CB 0.996 69.939 68.868 0.123 0.000 0.946 398 T HN 0.291 nan 8.240 nan 0.000 0.542 399 T N 3.807 118.383 114.554 0.036 0.000 2.888 399 T HA 0.286 4.643 4.350 0.012 0.000 0.301 399 T C 0.194 174.885 174.700 -0.015 0.000 1.001 399 T CA -0.340 61.772 62.100 0.020 0.000 1.147 399 T CB 0.224 69.087 68.868 -0.009 0.000 0.931 399 T HN 0.352 nan 8.240 nan 0.000 0.541 400 V N 5.599 125.527 119.914 0.023 0.000 2.409 400 V HA 0.441 4.568 4.120 0.012 0.000 0.291 400 V C 0.024 176.107 176.094 -0.018 0.000 1.020 400 V CA -0.774 61.540 62.300 0.023 0.000 0.848 400 V CB 1.512 33.443 31.823 0.180 0.000 0.990 400 V HN 0.778 nan 8.190 nan 0.000 0.430 401 I N 4.526 125.006 120.570 -0.150 0.000 2.330 401 I HA 0.261 4.438 4.170 0.012 0.000 0.286 401 I C 0.597 176.691 176.117 -0.038 0.000 1.025 401 I CA -0.270 60.930 61.300 -0.166 0.000 1.197 401 I CB 1.847 39.639 38.000 -0.346 0.000 1.358 401 I HN 0.715 nan 8.210 nan 0.000 0.467 402 T N 1.595 116.199 114.554 0.083 0.000 2.738 402 T HA 0.125 4.483 4.350 0.012 0.000 0.294 402 T C 0.304 175.053 174.700 0.082 0.000 0.914 402 T CA -0.703 61.428 62.100 0.051 0.000 1.052 402 T CB 0.266 69.178 68.868 0.074 0.000 0.897 402 T HN 0.386 nan 8.240 nan 0.000 0.522 403 N N 4.146 122.881 118.700 0.057 0.000 2.739 403 N HA 0.123 4.870 4.740 0.012 0.000 0.266 403 N C 1.117 176.678 175.510 0.086 0.000 1.168 403 N CA -0.585 52.533 53.050 0.113 0.000 1.055 403 N CB -0.445 38.129 38.487 0.145 0.000 1.393 403 N HN 0.701 nan 8.380 nan 0.000 0.514 404 L N 1.754 123.015 121.223 0.063 0.000 2.131 404 L HA -0.204 4.143 4.340 0.012 0.000 0.210 404 L C 1.760 178.570 176.870 -0.100 0.000 1.092 404 L CA 1.023 55.827 54.840 -0.059 0.000 0.759 404 L CB -0.605 41.447 42.059 -0.012 0.000 0.903 404 L HN 0.494 nan 8.230 nan 0.000 0.435 405 Y N 1.615 121.886 120.300 -0.047 0.000 2.151 405 Y HA -0.366 4.191 4.550 0.011 0.000 0.284 405 Y C 2.944 178.883 175.900 0.064 0.000 1.166 405 Y CA 1.901 59.997 58.100 -0.007 0.000 1.163 405 Y CB -0.334 38.092 38.460 -0.058 0.000 0.974 405 Y HN 0.279 nan 8.280 nan 0.000 0.511 406 S N -1.296 114.443 115.700 0.065 0.000 2.423 406 S HA -0.125 4.352 4.470 0.012 0.000 0.231 406 S C 1.887 176.518 174.600 0.052 0.000 1.014 406 S CA 1.189 59.411 58.200 0.037 0.000 0.965 406 S CB -1.008 62.278 63.200 0.143 0.000 0.785 406 S HN 0.245 nan 8.310 nan 0.000 0.495 407 V N 1.846 121.755 119.914 -0.009 0.000 2.453 407 V HA -0.106 4.021 4.120 0.012 0.000 0.247 407 V C 2.252 178.411 176.094 0.108 0.000 1.048 407 V CA 1.938 64.260 62.300 0.035 0.000 1.049 407 V CB -1.045 30.738 31.823 -0.065 0.000 0.672 407 V HN 0.652 nan 8.190 nan 0.000 0.457 408 H N -2.058 117.052 119.070 0.067 0.000 2.529 408 H HA 0.082 4.645 4.556 0.012 0.000 0.277 408 H C 1.269 176.330 175.328 -0.445 0.000 0.999 408 H CA 0.795 56.707 56.048 -0.226 0.000 1.256 408 H CB 0.153 29.816 29.762 -0.164 0.000 1.402 408 H HN 0.387 nan 8.280 nan 0.000 0.566 409 F N 0.376 120.158 119.950 -0.281 0.000 2.654 409 F HA 0.098 4.632 4.527 0.012 0.000 0.303 409 F C 0.493 176.298 175.800 0.007 0.000 1.099 409 F CA -0.612 57.242 58.000 -0.243 0.000 1.270 409 F CB 0.478 39.200 39.000 -0.464 0.000 1.024 409 F HN -0.024 nan 8.300 nan 0.000 0.548 410 D N 1.457 122.042 120.400 0.307 0.000 2.349 410 D HA -0.026 4.621 4.640 0.012 0.000 0.266 410 D C 1.135 177.650 176.300 0.358 0.000 1.293 410 D CA 0.513 54.722 54.000 0.349 0.000 0.926 410 D CB 0.571 41.628 40.800 0.428 0.000 1.090 410 D HN 0.389 nan 8.370 nan 0.000 0.502 411 E N 2.860 123.187 120.200 0.212 0.000 2.418 411 E HA -0.148 4.209 4.350 0.012 0.000 0.197 411 E C 1.433 178.065 176.600 0.054 0.000 1.026 411 E CA 0.244 56.726 56.400 0.136 0.000 0.862 411 E CB 0.330 30.082 29.700 0.086 0.000 0.799 411 E HN 0.481 nan 8.360 nan 0.000 0.518 412 K N 0.174 120.595 120.400 0.035 0.000 2.148 412 K HA -0.142 4.185 4.320 0.012 0.000 0.204 412 K C 0.726 177.081 176.600 -0.409 0.000 1.050 412 K CA 1.171 57.347 56.287 -0.185 0.000 0.942 412 K CB 0.158 32.527 32.500 -0.219 0.000 0.724 412 K HN 0.178 nan 8.250 nan 0.000 0.446 413 Y N -2.293 117.955 120.300 -0.088 0.000 2.500 413 Y HA 0.192 4.749 4.550 0.012 0.000 0.246 413 Y C -0.655 174.863 175.900 -0.637 0.000 1.146 413 Y CA -0.695 57.182 58.100 -0.372 0.000 1.230 413 Y CB 0.686 38.850 38.460 -0.493 0.000 1.214 413 Y HN -0.003 nan 8.280 nan 0.000 0.526 414 W N 0.517 121.818 121.300 0.002 0.000 3.129 414 W HA 0.506 5.173 4.660 0.011 0.000 0.333 414 W C -0.530 175.924 176.519 -0.108 0.000 1.141 414 W CA -1.229 56.064 57.345 -0.087 0.000 1.224 414 W CB 1.132 30.524 29.460 -0.112 0.000 1.393 414 W HN -0.375 nan 8.180 nan 0.000 0.499 415 R N 3.308 123.871 120.500 0.105 0.000 2.215 415 R HA 0.284 4.631 4.340 0.012 0.000 0.336 415 R C -0.568 175.719 176.300 -0.022 0.000 0.996 415 R CA -0.146 55.957 56.100 0.006 0.000 0.847 415 R CB 0.465 30.734 30.300 -0.051 0.000 1.127 415 R HN 0.579 nan 8.270 nan 0.000 0.465 416 D N 4.881 125.268 120.400 -0.023 0.000 2.718 416 D HA -0.106 4.541 4.640 0.012 0.000 0.242 416 D C -1.734 174.516 176.300 -0.084 0.000 1.123 416 D CA 0.481 54.455 54.000 -0.044 0.000 0.690 416 D CB -0.332 40.420 40.800 -0.080 0.000 1.059 416 D HN 0.548 nan 8.370 nan 0.000 0.429 417 P HA -0.205 nan 4.420 nan 0.000 0.218 417 P C 1.404 178.428 177.300 -0.460 0.000 1.148 417 P CA 1.295 64.125 63.100 -0.450 0.000 0.822 417 P CB 0.175 31.511 31.700 -0.606 0.000 0.784 418 E N 0.485 120.657 120.200 -0.047 0.000 2.515 418 E HA -0.041 4.316 4.350 0.012 0.000 0.201 418 E C 0.164 177.004 176.600 0.401 0.000 1.071 418 E CA 0.475 57.077 56.400 0.335 0.000 0.880 418 E CB -0.780 29.114 29.700 0.324 0.000 0.828 418 E HN 0.099 nan 8.360 nan 0.000 0.540 419 V N 1.931 121.937 119.914 0.154 0.000 2.459 419 V HA 0.251 4.378 4.120 0.012 0.000 0.295 419 V C -0.434 175.558 176.094 -0.171 0.000 1.029 419 V CA -0.997 61.334 62.300 0.051 0.000 0.874 419 V CB 1.030 32.854 31.823 0.002 0.000 0.985 419 V HN 0.121 nan 8.190 nan 0.000 0.438 420 F N 4.993 124.586 119.950 -0.595 0.000 2.487 420 F HA 0.387 4.921 4.527 0.012 0.000 0.364 420 F C 0.129 175.759 175.800 -0.284 0.000 1.126 420 F CA 0.239 57.793 58.000 -0.744 0.000 1.135 420 F CB -0.113 38.374 39.000 -0.855 0.000 1.127 420 F HN 0.672 nan 8.300 nan 0.000 0.559 421 H N 7.758 126.435 119.070 -0.655 0.000 2.761 421 H HA 0.353 4.916 4.556 0.012 0.000 0.263 421 H C -2.304 172.779 175.328 -0.408 0.000 1.292 421 H CA -2.041 53.753 56.048 -0.423 0.000 1.540 421 H CB 1.127 30.747 29.762 -0.237 0.000 1.569 421 H HN 0.286 nan 8.280 nan 0.000 0.510 422 P HA -0.144 nan 4.420 nan 0.000 0.218 422 P C 0.996 178.166 177.300 -0.216 0.000 1.148 422 P CA 1.026 63.873 63.100 -0.422 0.000 0.822 422 P CB 0.500 31.875 31.700 -0.541 0.000 0.784 423 E N -0.377 119.601 120.200 -0.371 0.000 2.267 423 E HA -0.197 4.160 4.350 0.012 0.000 0.197 423 E C 2.022 178.609 176.600 -0.021 0.000 0.998 423 E CA 0.667 56.961 56.400 -0.176 0.000 0.830 423 E CB -0.744 28.792 29.700 -0.274 0.000 0.751 423 E HN 0.273 nan 8.360 nan 0.000 0.491 424 R N 0.126 120.650 120.500 0.040 0.000 2.170 424 R HA -0.177 4.170 4.340 0.012 0.000 0.242 424 R C 0.976 177.151 176.300 -0.208 0.000 1.145 424 R CA 1.333 57.429 56.100 -0.007 0.000 0.984 424 R CB -0.353 29.918 30.300 -0.047 0.000 0.869 424 R HN 0.241 nan 8.270 nan 0.000 0.455 425 F N 0.617 120.531 119.950 -0.059 0.000 2.727 425 F HA 0.306 4.840 4.527 0.012 0.000 0.302 425 F C 0.279 175.950 175.800 -0.215 0.000 1.097 425 F CA -0.310 57.587 58.000 -0.170 0.000 1.330 425 F CB 0.528 39.476 39.000 -0.086 0.000 1.084 425 F HN -0.124 nan 8.300 nan 0.000 0.578 426 L N 0.597 121.853 121.223 0.054 0.000 2.309 426 L HA 0.317 4.664 4.340 0.012 0.000 0.282 426 L C -0.048 176.828 176.870 0.010 0.000 1.036 426 L CA -1.159 53.715 54.840 0.058 0.000 0.806 426 L CB 0.949 43.071 42.059 0.105 0.000 1.220 426 L HN 0.025 nan 8.230 nan 0.000 0.429 427 D N 0.380 120.794 120.400 0.024 0.000 2.376 427 D HA 0.048 4.696 4.640 0.012 0.000 0.268 427 D C 1.129 177.450 176.300 0.036 0.000 1.252 427 D CA -0.094 53.917 54.000 0.018 0.000 1.041 427 D CB 0.337 41.158 40.800 0.034 0.000 1.109 427 D HN 0.489 nan 8.370 nan 0.000 0.552 428 S N -1.206 114.513 115.700 0.033 0.000 2.402 428 S HA -0.139 4.338 4.470 0.012 0.000 0.229 428 S C 1.492 176.116 174.600 0.041 0.000 1.021 428 S CA 0.808 59.025 58.200 0.029 0.000 0.974 428 S CB -0.863 62.348 63.200 0.019 0.000 0.800 428 S HN 0.572 nan 8.310 nan 0.000 0.484 429 S N 0.204 115.953 115.700 0.081 0.000 2.602 429 S HA 0.602 5.079 4.470 0.012 0.000 0.246 429 S C 1.288 175.881 174.600 -0.011 0.000 1.009 429 S CA -0.034 58.218 58.200 0.086 0.000 1.052 429 S CB -0.259 63.051 63.200 0.184 0.000 0.778 429 S HN 1.162 nan 8.310 nan 0.000 0.455 430 G N 0.177 108.960 108.800 -0.029 0.000 2.205 430 G HA2 -0.308 3.659 3.960 0.012 0.000 0.261 430 G HA3 -0.308 3.659 3.960 0.012 0.000 0.261 430 G C -0.054 174.759 174.900 -0.145 0.000 0.980 430 G CA 0.192 45.223 45.100 -0.116 0.000 0.632 430 G HN 0.607 nan 8.290 nan 0.000 0.533 431 Y N -0.824 119.516 120.300 0.065 0.000 2.298 431 Y HA 0.567 5.124 4.550 0.012 0.000 0.329 431 Y C 0.656 176.625 175.900 0.115 0.000 1.293 431 Y CA -0.848 57.305 58.100 0.089 0.000 1.388 431 Y CB 0.458 38.952 38.460 0.056 0.000 1.309 431 Y HN 0.096 nan 8.280 nan 0.000 0.544 432 F N 2.331 122.396 119.950 0.192 0.000 2.468 432 F HA 0.479 5.013 4.527 0.012 0.000 0.356 432 F C 0.115 175.958 175.800 0.071 0.000 1.167 432 F CA -1.083 56.969 58.000 0.087 0.000 1.135 432 F CB -0.510 38.494 39.000 0.008 0.000 1.197 432 F HN 0.427 nan 8.300 nan 0.000 0.569 433 A N 7.146 129.689 122.820 -0.462 0.000 2.309 433 A HA 0.356 4.683 4.320 0.012 0.000 0.290 433 A C -0.104 177.113 177.584 -0.612 0.000 1.206 433 A CA -0.753 51.050 52.037 -0.390 0.000 0.850 433 A CB 0.118 18.979 19.000 -0.231 0.000 1.118 433 A HN 0.764 nan 8.150 nan 0.000 0.523 434 K N 2.960 123.144 120.400 -0.361 0.000 2.297 434 K HA 0.254 4.581 4.320 0.012 0.000 0.286 434 K C -0.312 176.207 176.600 -0.136 0.000 1.053 434 K CA -0.383 55.787 56.287 -0.194 0.000 0.940 434 K CB 0.837 33.334 32.500 -0.004 0.000 1.019 434 K HN 0.497 nan 8.250 nan 0.000 0.475 435 K N 2.598 122.958 120.400 -0.066 0.000 2.110 435 K HA 0.050 4.377 4.320 0.012 0.000 0.263 435 K C 0.915 177.433 176.600 -0.136 0.000 0.975 435 K CA -0.254 55.918 56.287 -0.192 0.000 0.895 435 K CB 1.456 33.747 32.500 -0.348 0.000 1.060 435 K HN 0.721 nan 8.250 nan 0.000 0.448 436 E N 0.483 120.521 120.200 -0.270 0.000 2.250 436 E HA 0.021 4.378 4.350 0.012 0.000 0.192 436 E C 0.684 176.896 176.600 -0.646 0.000 0.986 436 E CA 0.413 56.630 56.400 -0.306 0.000 0.849 436 E CB 0.156 29.715 29.700 -0.235 0.000 0.797 436 E HN 0.455 nan 8.360 nan 0.000 0.482 437 A N 1.389 123.752 122.820 -0.761 0.000 2.503 437 A HA 0.286 4.613 4.320 0.012 0.000 0.263 437 A C 0.025 177.705 177.584 0.159 0.000 1.360 437 A CA -0.275 51.272 52.037 -0.818 0.000 0.969 437 A CB -0.325 18.185 19.000 -0.816 0.000 1.000 437 A HN 0.254 nan 8.150 nan 0.000 0.530 438 L N 0.610 121.974 121.223 0.235 0.000 2.316 438 L HA 0.553 4.900 4.340 0.012 0.000 0.280 438 L C -0.219 176.897 176.870 0.410 0.000 1.006 438 L CA -0.287 54.874 54.840 0.536 0.000 0.836 438 L CB 1.903 44.314 42.059 0.585 0.000 1.221 438 L HN 0.249 nan 8.230 nan 0.000 0.418 439 V N 3.567 123.826 119.914 0.575 0.000 2.719 439 V HA 0.450 4.577 4.120 0.012 0.000 0.330 439 V C -2.228 174.076 176.094 0.349 0.000 1.224 439 V CA -0.484 62.038 62.300 0.370 0.000 1.314 439 V CB 0.507 32.467 31.823 0.229 0.000 1.416 439 V HN 0.651 nan 8.190 nan 0.000 0.651 440 P HA 0.168 nan 4.420 nan 0.000 0.245 440 P C 0.633 177.777 177.300 -0.260 0.000 1.206 440 P CA 0.605 63.724 63.100 0.032 0.000 0.781 440 P CB 0.063 31.625 31.700 -0.229 0.000 0.994 441 F N -0.633 119.418 119.950 0.168 0.000 2.639 441 F HA 0.302 4.835 4.527 0.011 0.000 0.302 441 F C 1.338 177.248 175.800 0.184 0.000 1.097 441 F CA -0.054 58.039 58.000 0.155 0.000 1.294 441 F CB -0.127 38.965 39.000 0.153 0.000 1.027 441 F HN -0.129 nan 8.300 nan 0.000 0.550 442 S N 0.085 115.957 115.700 0.286 0.000 3.633 442 S HA -0.163 4.314 4.470 0.012 0.000 0.637 442 S C -0.683 174.068 174.600 0.252 0.000 2.289 442 S CA 0.114 58.459 58.200 0.242 0.000 2.476 442 S CB -0.744 62.603 63.200 0.245 0.000 0.330 442 S HN 0.226 nan 8.310 nan 0.000 1.787 443 L N 0.633 121.973 121.223 0.195 0.000 2.341 443 L HA 0.798 5.145 4.340 0.012 0.000 0.254 443 L C 0.798 177.756 176.870 0.148 0.000 1.040 443 L CA -0.164 54.760 54.840 0.140 0.000 0.837 443 L CB 1.441 43.532 42.059 0.054 0.000 1.425 443 L HN 1.704 nan 8.230 nan 0.000 0.414 444 G N 0.051 108.917 108.800 0.111 0.000 2.660 444 G HA2 -0.160 3.807 3.960 0.012 0.000 0.247 444 G HA3 -0.160 3.807 3.960 0.012 0.000 0.247 444 G C 0.263 175.324 174.900 0.267 0.000 1.328 444 G CA -0.334 44.831 45.100 0.108 0.000 0.884 444 G HN 0.525 nan 8.290 nan 0.000 0.531 445 R N -0.108 120.501 120.500 0.181 0.000 2.127 445 R HA -0.055 4.292 4.340 0.012 0.000 0.238 445 R C 2.245 178.736 176.300 0.319 0.000 1.134 445 R CA 1.509 57.764 56.100 0.258 0.000 0.975 445 R CB -0.244 30.079 30.300 0.037 0.000 0.865 445 R HN 0.438 nan 8.270 nan 0.000 0.447 446 R N 1.166 121.798 120.500 0.221 0.000 2.359 446 R HA 0.032 4.379 4.340 0.012 0.000 0.231 446 R C 0.362 176.771 176.300 0.181 0.000 0.913 446 R CA -0.120 56.104 56.100 0.207 0.000 1.075 446 R CB -0.345 30.040 30.300 0.142 0.000 1.087 446 R HN 0.466 nan 8.270 nan 0.000 0.515 447 H N -0.758 118.441 119.070 0.215 0.000 3.073 447 H HA -0.079 4.484 4.556 0.011 0.000 0.340 447 H C 0.143 175.589 175.328 0.197 0.000 1.054 447 H CA -0.097 56.071 56.048 0.200 0.000 1.372 447 H CB 0.398 30.265 29.762 0.174 0.000 1.314 447 H HN -0.052 nan 8.280 nan 0.000 0.603 448 C N 4.805 124.241 119.300 0.227 0.000 2.334 448 C HA -0.100 4.367 4.460 0.012 0.000 0.395 448 C C 2.125 177.118 174.990 0.005 0.000 1.507 448 C CA 0.167 59.282 59.018 0.162 0.000 1.494 448 C CB -1.887 26.087 27.740 0.390 0.000 2.509 448 C HN 0.858 nan 8.230 nan 0.000 0.599 449 L N 5.442 126.621 121.223 -0.072 0.000 2.313 449 L HA 0.248 4.595 4.340 0.012 0.000 0.214 449 L C 1.976 178.768 176.870 -0.130 0.000 1.119 449 L CA 2.101 56.852 54.840 -0.148 0.000 0.809 449 L CB -0.180 41.750 42.059 -0.215 0.000 0.933 449 L HN 0.882 nan 8.230 nan 0.000 0.449 450 G N -1.379 107.379 108.800 -0.071 0.000 3.707 450 G HA2 0.017 3.984 3.960 0.012 0.000 0.286 450 G HA3 0.017 3.984 3.960 0.012 0.000 0.286 450 G C 1.007 175.911 174.900 0.005 0.000 1.112 450 G CA 0.146 45.233 45.100 -0.022 0.000 0.861 450 G HN 0.419 nan 8.290 nan 0.000 0.534 451 E N 0.163 120.305 120.200 -0.097 0.000 2.051 451 E HA -0.255 4.102 4.350 0.012 0.000 0.192 451 E C 1.896 178.285 176.600 -0.352 0.000 0.991 451 E CA 1.153 57.271 56.400 -0.469 0.000 0.799 451 E CB -0.091 29.241 29.700 -0.612 0.000 0.748 451 E HN 0.537 nan 8.360 nan 0.000 0.449 452 H N -0.054 118.836 119.070 -0.300 0.000 2.321 452 H HA -0.131 4.432 4.556 0.012 0.000 0.300 452 H C 1.972 177.064 175.328 -0.392 0.000 1.087 452 H CA 1.778 57.598 56.048 -0.380 0.000 1.319 452 H CB -0.257 29.173 29.762 -0.553 0.000 1.379 452 H HN 0.240 nan 8.280 nan 0.000 0.501 453 L N 0.325 121.422 121.223 -0.211 0.000 2.046 453 L HA -0.031 4.316 4.340 0.012 0.000 0.208 453 L C 2.438 179.286 176.870 -0.037 0.000 1.077 453 L CA 1.952 56.762 54.840 -0.049 0.000 0.747 453 L CB -1.281 40.970 42.059 0.319 0.000 0.896 453 L HN 0.371 nan 8.230 nan 0.000 0.432 454 A N -0.262 122.567 122.820 0.015 0.000 1.908 454 A HA -0.242 4.085 4.320 0.012 0.000 0.218 454 A C 2.411 180.028 177.584 0.054 0.000 1.181 454 A CA 1.989 54.086 52.037 0.100 0.000 0.627 454 A CB -0.551 18.592 19.000 0.238 0.000 0.818 454 A HN 0.535 nan 8.150 nan 0.000 0.445 455 R N -1.122 119.330 120.500 -0.080 0.000 2.075 455 R HA -0.017 4.331 4.340 0.012 0.000 0.232 455 R C 2.305 178.549 176.300 -0.092 0.000 1.126 455 R CA 1.579 57.662 56.100 -0.029 0.000 0.963 455 R CB -0.404 29.877 30.300 -0.031 0.000 0.858 455 R HN 0.549 nan 8.270 nan 0.000 0.435 456 M N 0.469 119.732 119.600 -0.561 0.000 2.086 456 M HA -0.181 4.306 4.480 0.012 0.000 0.261 456 M C 2.021 178.288 176.300 -0.055 0.000 1.067 456 M CA 1.763 56.681 55.300 -0.637 0.000 1.116 456 M CB -0.281 31.791 32.600 -0.879 0.000 1.348 456 M HN 0.148 nan 8.290 nan 0.000 0.407 457 E N 0.248 120.471 120.200 0.038 0.000 2.038 457 E HA -0.220 4.137 4.350 0.012 0.000 0.195 457 E C 1.997 178.821 176.600 0.373 0.000 1.000 457 E CA 1.610 58.166 56.400 0.260 0.000 0.803 457 E CB -0.180 29.707 29.700 0.313 0.000 0.750 457 E HN 0.467 nan 8.360 nan 0.000 0.448 458 M N -0.097 119.669 119.600 0.277 0.000 2.115 458 M HA -0.220 4.267 4.480 0.012 0.000 0.258 458 M C 2.243 178.752 176.300 0.349 0.000 1.071 458 M CA 1.662 57.124 55.300 0.269 0.000 1.100 458 M CB -0.466 32.241 32.600 0.178 0.000 1.292 458 M HN 0.124 nan 8.290 nan 0.000 0.415 459 F N 1.075 121.165 119.950 0.234 0.000 2.065 459 F HA -0.245 4.289 4.527 0.012 0.000 0.298 459 F C 1.964 177.935 175.800 0.284 0.000 1.112 459 F CA 1.792 59.969 58.000 0.295 0.000 1.212 459 F CB -0.324 38.904 39.000 0.380 0.000 0.975 459 F HN -0.008 nan 8.300 nan 0.000 0.476 460 L N -1.421 119.978 121.223 0.293 0.000 2.093 460 L HA -0.206 4.141 4.340 0.012 0.000 0.208 460 L C 2.457 179.298 176.870 -0.048 0.000 1.085 460 L CA 1.272 56.150 54.840 0.063 0.000 0.755 460 L CB -0.842 41.210 42.059 -0.012 0.000 0.904 460 L HN 0.127 nan 8.230 nan 0.000 0.435 461 F N -1.083 118.934 119.950 0.112 0.000 2.163 461 F HA -0.222 4.312 4.527 0.012 0.000 0.297 461 F C 2.359 178.273 175.800 0.189 0.000 1.094 461 F CA 1.249 59.308 58.000 0.099 0.000 1.290 461 F CB -0.298 38.698 39.000 -0.007 0.000 1.017 461 F HN -0.057 nan 8.300 nan 0.000 0.483 462 F N 1.261 121.335 119.950 0.207 0.000 2.113 462 F HA -0.198 4.336 4.527 0.012 0.000 0.297 462 F C 2.756 178.586 175.800 0.051 0.000 1.103 462 F CA 1.966 60.046 58.000 0.133 0.000 1.248 462 F CB -0.949 38.103 39.000 0.086 0.000 0.999 462 F HN -0.011 nan 8.300 nan 0.000 0.475 463 T N -1.421 113.083 114.554 -0.084 0.000 2.812 463 T HA -0.034 4.324 4.350 0.012 0.000 0.264 463 T C 2.168 176.809 174.700 -0.099 0.000 1.042 463 T CA 0.942 62.900 62.100 -0.237 0.000 1.140 463 T CB -1.150 67.458 68.868 -0.433 0.000 0.870 463 T HN 0.230 nan 8.240 nan 0.000 0.445 464 A N 1.128 123.944 122.820 -0.006 0.000 2.019 464 A HA 0.195 4.522 4.320 0.012 0.000 0.219 464 A C 2.286 179.966 177.584 0.161 0.000 1.164 464 A CA 1.393 53.469 52.037 0.066 0.000 0.644 464 A CB -0.765 18.281 19.000 0.076 0.000 0.805 464 A HN 0.501 nan 8.150 nan 0.000 0.449 465 L N -0.714 120.651 121.223 0.238 0.000 2.068 465 L HA 0.059 4.406 4.340 0.012 0.000 0.204 465 L C 2.161 179.172 176.870 0.234 0.000 1.076 465 L CA 1.530 56.596 54.840 0.377 0.000 0.753 465 L CB -0.317 42.031 42.059 0.481 0.000 0.910 465 L HN 0.340 nan 8.230 nan 0.000 0.439 466 L N -0.736 120.488 121.223 0.001 0.000 2.217 466 L HA -0.134 4.213 4.340 0.012 0.000 0.211 466 L C 2.591 179.439 176.870 -0.038 0.000 1.107 466 L CA 1.117 55.918 54.840 -0.065 0.000 0.783 466 L CB -0.495 41.389 42.059 -0.293 0.000 0.919 466 L HN 0.495 nan 8.230 nan 0.000 0.442 467 Q N 0.679 120.452 119.800 -0.046 0.000 2.045 467 Q HA -0.305 4.042 4.340 0.012 0.000 0.206 467 Q C 2.351 178.299 176.000 -0.086 0.000 0.991 467 Q CA 2.186 57.969 55.803 -0.034 0.000 0.851 467 Q CB -0.025 28.703 28.738 -0.018 0.000 0.911 467 Q HN 0.309 nan 8.270 nan 0.000 0.418 468 R N -1.553 118.861 120.500 -0.142 0.000 2.093 468 R HA 0.054 4.401 4.340 0.012 0.000 0.224 468 R C -0.334 175.592 176.300 -0.623 0.000 1.101 468 R CA 0.543 56.382 56.100 -0.435 0.000 0.979 468 R CB 0.292 30.220 30.300 -0.619 0.000 0.877 468 R HN 0.094 nan 8.270 nan 0.000 0.441 469 F N -1.040 118.923 119.950 0.021 0.000 2.551 469 F HA 0.259 4.793 4.527 0.012 0.000 0.316 469 F C -0.241 175.588 175.800 0.048 0.000 1.089 469 F CA -1.334 56.689 58.000 0.039 0.000 0.915 469 F CB 1.414 40.455 39.000 0.069 0.000 1.186 469 F HN -0.029 nan 8.300 nan 0.000 0.456 470 H N 3.021 122.193 119.070 0.171 0.000 2.580 470 H HA 0.624 5.187 4.556 0.012 0.000 0.322 470 H C -1.299 174.111 175.328 0.135 0.000 1.082 470 H CA -0.244 55.869 56.048 0.109 0.000 1.383 470 H CB 0.677 30.484 29.762 0.075 0.000 1.450 470 H HN 0.543 nan 8.280 nan 0.000 0.505 471 L N 6.174 127.101 121.223 -0.493 0.000 2.329 471 L HA 0.460 4.807 4.340 0.012 0.000 0.279 471 L C -0.614 175.907 176.870 -0.581 0.000 1.014 471 L CA -0.862 53.710 54.840 -0.448 0.000 0.814 471 L CB 1.459 43.323 42.059 -0.325 0.000 1.257 471 L HN 0.934 nan 8.230 nan 0.000 0.424 472 H N 0.128 118.875 119.070 -0.538 0.000 3.003 472 H HA 0.536 5.099 4.556 0.012 0.000 0.327 472 H C -1.464 173.632 175.328 -0.387 0.000 1.353 472 H CA -0.969 54.763 56.048 -0.528 0.000 1.142 472 H CB 0.771 30.345 29.762 -0.313 0.000 1.864 472 H HN 0.165 nan 8.280 nan 0.000 0.529 473 F N 1.250 121.156 119.950 -0.072 0.000 2.410 473 F HA 0.331 4.865 4.527 0.012 0.000 0.334 473 F C -1.934 173.834 175.800 -0.053 0.000 1.134 473 F CA -2.600 55.342 58.000 -0.098 0.000 1.227 473 F CB 0.153 39.121 39.000 -0.054 0.000 1.194 473 F HN 0.388 nan 8.300 nan 0.000 0.571 474 P HA 0.004 nan 4.420 nan 0.000 0.271 474 P C -0.409 176.881 177.300 -0.016 0.000 1.226 474 P CA 0.360 63.406 63.100 -0.090 0.000 0.765 474 P CB 0.206 31.837 31.700 -0.115 0.000 0.835 475 H N 1.570 120.738 119.070 0.162 0.000 2.861 475 H HA -0.163 4.400 4.556 0.012 0.000 0.289 475 H C 0.220 175.624 175.328 0.128 0.000 1.176 475 H CA 1.003 57.123 56.048 0.120 0.000 1.146 475 H CB -2.047 27.760 29.762 0.075 0.000 1.330 475 H HN 0.595 nan 8.280 nan 0.000 0.379 476 E N -2.233 118.115 120.200 0.246 0.000 2.403 476 E HA -0.240 4.117 4.350 0.012 0.000 0.241 476 E C 0.318 177.039 176.600 0.200 0.000 1.201 476 E CA 0.781 57.331 56.400 0.250 0.000 0.721 476 E CB -1.405 28.393 29.700 0.164 0.000 1.245 476 E HN 0.449 nan 8.360 nan 0.000 0.392 477 L N 0.297 121.612 121.223 0.153 0.000 2.265 477 L HA 0.187 4.534 4.340 0.012 0.000 0.288 477 L C -0.003 176.740 176.870 -0.211 0.000 1.058 477 L CA -0.515 54.330 54.840 0.010 0.000 0.809 477 L CB 1.524 43.586 42.059 0.004 0.000 1.179 477 L HN -0.069 nan 8.230 nan 0.000 0.429 478 V N 8.290 128.044 119.914 -0.266 0.000 2.470 478 V HA 0.247 4.374 4.120 0.012 0.000 0.276 478 V C -1.396 174.374 176.094 -0.539 0.000 1.040 478 V CA -0.988 60.968 62.300 -0.574 0.000 1.008 478 V CB 0.265 31.913 31.823 -0.292 0.000 0.990 478 V HN 0.814 nan 8.190 nan 0.000 0.477 479 P HA 0.157 nan 4.420 nan 0.000 0.293 479 P C -0.629 176.499 177.300 -0.286 0.000 1.298 479 P CA -0.537 62.303 63.100 -0.434 0.000 0.757 479 P CB 0.510 31.943 31.700 -0.444 0.000 1.262 480 D N -0.401 119.895 120.400 -0.173 0.000 2.371 480 D HA 0.051 4.699 4.640 0.012 0.000 0.256 480 D C 0.715 176.976 176.300 -0.065 0.000 1.193 480 D CA 0.171 54.115 54.000 -0.092 0.000 0.881 480 D CB -0.040 40.732 40.800 -0.046 0.000 1.143 480 D HN 0.181 nan 8.370 nan 0.000 0.473 481 L N 2.993 124.212 121.223 -0.007 0.000 2.607 481 L HA 0.152 4.499 4.340 0.012 0.000 0.228 481 L C 1.243 178.259 176.870 0.244 0.000 1.123 481 L CA -0.121 54.792 54.840 0.121 0.000 0.890 481 L CB -0.174 41.923 42.059 0.064 0.000 1.103 481 L HN 0.250 nan 8.230 nan 0.000 0.468 482 K N 2.556 123.048 120.400 0.154 0.000 2.258 482 K HA 0.270 4.597 4.320 0.012 0.000 0.284 482 K C -2.240 174.489 176.600 0.215 0.000 1.051 482 K CA -1.797 54.581 56.287 0.151 0.000 0.923 482 K CB 1.119 33.663 32.500 0.073 0.000 1.046 482 K HN -0.196 nan 8.250 nan 0.000 0.474 483 P HA 0.069 nan 4.420 nan 0.000 0.272 483 P C -0.881 176.517 177.300 0.163 0.000 1.240 483 P CA -0.112 63.179 63.100 0.318 0.000 0.791 483 P CB 0.574 32.484 31.700 0.351 0.000 0.978 484 R N 0.255 120.833 120.500 0.131 0.000 2.615 484 R HA 0.340 4.687 4.340 0.012 0.000 0.270 484 R C 0.094 176.442 176.300 0.079 0.000 1.081 484 R CA -0.982 55.163 56.100 0.075 0.000 1.154 484 R CB -0.100 30.227 30.300 0.045 0.000 1.063 484 R HN 0.362 nan 8.270 nan 0.000 0.519 485 L N 1.110 122.365 121.223 0.054 0.000 2.462 485 L HA 0.327 4.674 4.340 0.012 0.000 0.272 485 L C 0.142 177.040 176.870 0.047 0.000 1.166 485 L CA 1.242 56.114 54.840 0.054 0.000 0.880 485 L CB 0.524 42.605 42.059 0.036 0.000 1.142 485 L HN 0.787 nan 8.230 nan 0.000 0.473 486 G N 4.148 112.982 108.800 0.056 0.000 2.466 486 G HA2 0.242 4.209 3.960 0.012 0.000 0.291 486 G HA3 0.242 4.209 3.960 0.012 0.000 0.291 486 G C 0.080 174.997 174.900 0.029 0.000 1.460 486 G CA -0.586 44.532 45.100 0.030 0.000 0.791 486 G HN 0.362 nan 8.290 nan 0.000 0.505 487 M N 0.457 120.051 119.600 -0.010 0.000 2.358 487 M HA 0.041 4.528 4.480 0.012 0.000 0.264 487 M C 1.441 177.734 176.300 -0.011 0.000 1.064 487 M CA 1.543 56.825 55.300 -0.031 0.000 1.093 487 M CB -1.264 31.285 32.600 -0.085 0.000 1.401 487 M HN 0.768 nan 8.290 nan 0.000 0.440 488 T N -1.636 112.920 114.554 0.003 0.000 2.908 488 T HA 0.659 5.017 4.350 0.012 0.000 0.290 488 T C -0.307 174.432 174.700 0.065 0.000 1.034 488 T CA -0.923 61.190 62.100 0.021 0.000 1.010 488 T CB 2.166 71.044 68.868 0.015 0.000 1.068 488 T HN 0.097 nan 8.240 nan 0.000 0.481 489 L N 2.865 124.155 121.223 0.110 0.000 2.265 489 L HA 0.457 4.804 4.340 0.012 0.000 0.288 489 L C 0.305 177.419 176.870 0.407 0.000 1.058 489 L CA -0.661 54.317 54.840 0.229 0.000 0.809 489 L CB 0.953 43.117 42.059 0.176 0.000 1.179 489 L HN 0.809 nan 8.230 nan 0.000 0.429 490 Q N 3.804 123.767 119.800 0.272 0.000 2.394 490 Q HA 0.661 5.008 4.340 0.012 0.000 0.273 490 Q C -2.843 173.108 176.000 -0.082 0.000 1.089 490 Q CA -2.313 53.516 55.803 0.044 0.000 0.812 490 Q CB 2.329 31.043 28.738 -0.040 0.000 1.353 490 Q HN 0.221 nan 8.270 nan 0.000 0.438 491 P HA 0.029 nan 4.420 nan 0.000 0.274 491 P C -0.650 176.549 177.300 -0.170 0.000 1.246 491 P CA -0.323 62.460 63.100 -0.527 0.000 0.795 491 P CB 0.536 31.685 31.700 -0.918 0.000 1.006 492 Q N 0.894 120.652 119.800 -0.070 0.000 2.454 492 Q HA 0.194 4.541 4.340 0.012 0.000 0.247 492 Q C -2.004 174.001 176.000 0.007 0.000 1.028 492 Q CA -1.442 54.346 55.803 -0.025 0.000 0.910 492 Q CB -1.030 27.700 28.738 -0.013 0.000 1.276 492 Q HN 0.325 nan 8.270 nan 0.000 0.489 493 P HA -0.022 nan 4.420 nan 0.000 0.264 493 P C -1.201 176.090 177.300 -0.015 0.000 1.193 493 P CA 0.554 63.611 63.100 -0.071 0.000 0.763 493 P CB -0.053 31.598 31.700 -0.081 0.000 0.810 494 Y N 0.979 121.191 120.300 -0.146 0.000 2.562 494 Y HA 0.662 5.219 4.550 0.012 0.000 0.345 494 Y C -1.514 174.301 175.900 -0.140 0.000 1.045 494 Y CA -1.581 56.427 58.100 -0.153 0.000 1.028 494 Y CB 0.978 39.328 38.460 -0.183 0.000 1.297 494 Y HN 0.064 nan 8.280 nan 0.000 0.463 495 L N 4.227 125.425 121.223 -0.041 0.000 2.360 495 L HA 0.633 4.980 4.340 0.012 0.000 0.271 495 L C -0.523 176.339 176.870 -0.013 0.000 1.057 495 L CA -0.932 53.827 54.840 -0.135 0.000 0.803 495 L CB 1.753 43.762 42.059 -0.083 0.000 1.207 495 L HN 0.739 nan 8.230 nan 0.000 0.445 496 I N 0.472 120.913 120.570 -0.215 0.000 2.802 496 I HA 0.290 4.467 4.170 0.012 0.000 0.298 496 I C -1.093 174.853 176.117 -0.285 0.000 1.176 496 I CA -0.407 60.763 61.300 -0.217 0.000 1.025 496 I CB 2.794 40.606 38.000 -0.314 0.000 1.243 496 I HN 0.583 nan 8.210 nan 0.000 0.424 497 C N 5.002 124.076 119.300 -0.376 0.000 2.295 497 C HA 0.742 5.210 4.460 0.012 0.000 0.331 497 C C 0.527 175.359 174.990 -0.264 0.000 1.280 497 C CA -0.482 58.331 59.018 -0.340 0.000 1.746 497 C CB 0.423 27.801 27.740 -0.603 0.000 2.328 497 C HN 0.721 nan 8.230 nan 0.000 0.521 498 A N 3.798 126.581 122.820 -0.062 0.000 2.273 498 A HA 0.617 4.945 4.320 0.012 0.000 0.320 498 A C -0.385 177.279 177.584 0.132 0.000 1.358 498 A CA -0.310 51.700 52.037 -0.044 0.000 0.910 498 A CB 0.283 19.103 19.000 -0.300 0.000 1.159 498 A HN 0.895 nan 8.150 nan 0.000 0.526 499 E N 1.705 122.070 120.200 0.276 0.000 2.166 499 E HA 0.383 4.740 4.350 0.012 0.000 0.275 499 E C -0.127 176.705 176.600 0.387 0.000 0.941 499 E CA -0.724 55.868 56.400 0.320 0.000 0.784 499 E CB 1.462 31.332 29.700 0.284 0.000 1.115 499 E HN 0.778 nan 8.360 nan 0.000 0.399 500 R N 2.305 122.967 120.500 0.270 0.000 2.594 500 R HA 0.291 4.639 4.340 0.012 0.000 0.272 500 R C 0.477 176.753 176.300 -0.040 0.000 1.074 500 R CA -0.267 55.834 56.100 0.002 0.000 1.105 500 R CB 1.089 31.322 30.300 -0.111 0.000 1.008 500 R HN 0.482 nan 8.270 nan 0.000 0.472 501 R N 0.360 120.759 120.500 -0.169 0.000 2.074 501 R HA 0.065 4.412 4.340 0.012 0.000 0.218 501 R C 0.340 176.454 176.300 -0.310 0.000 1.137 501 R CA 0.542 56.467 56.100 -0.292 0.000 0.998 501 R CB 0.216 30.198 30.300 -0.530 0.000 0.895 501 R HN 0.644 nan 8.270 nan 0.000 0.442 502 H N 0.094 119.184 119.070 0.033 0.000 2.412 502 H HA 0.134 4.697 4.556 0.012 0.000 0.239 502 H C -0.941 174.467 175.328 0.133 0.000 1.388 502 H CA -0.605 55.486 56.048 0.072 0.000 1.148 502 H CB -0.442 29.360 29.762 0.067 0.000 1.637 502 H HN 0.147 nan 8.280 nan 0.000 0.542 503 H N 3.068 122.169 119.070 0.053 0.000 2.929 503 H HA 0.115 4.678 4.556 0.012 0.000 0.317 503 H C 0.139 175.431 175.328 -0.061 0.000 1.031 503 H CA 0.161 56.170 56.048 -0.066 0.000 1.466 503 H CB 0.181 29.888 29.762 -0.091 0.000 1.482 503 H HN 0.550 nan 8.280 nan 0.000 0.561 504 H N 3.069 121.776 119.070 -0.605 0.000 3.012 504 H HA 0.316 4.879 4.556 0.012 0.000 0.367 504 H C -0.659 174.302 175.328 -0.612 0.000 1.211 504 H CA -1.005 54.684 56.048 -0.598 0.000 1.139 504 H CB 1.004 30.620 29.762 -0.244 0.000 1.838 504 H HN 0.599 nan 8.280 nan 0.000 0.550 505 H N 0.000 118.988 119.070 -0.136 0.000 2.539 505 H HA 0.000 4.563 4.556 0.012 0.000 0.296 505 H CA 0.000 55.997 56.048 -0.085 0.000 1.023 505 H CB 0.000 29.724 29.762 -0.063 0.000 1.292 505 H HN 0.000 nan 8.280 nan 0.000 0.496