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 1zi7_1_C DATA FIRST_RESID 34 DATA SEQUENCE LSPISLTEFS QYWAEHPELF LEPSFINDDN YKEHCLIDPE VESPELARML DATA SEQUENCE AVTKWFISTL KSQYCSRNES LGSEKKPLNP FLGELFVGKW ENKEHPEFGE DATA SEQUENCE TVLLSEQVSH HPPVTAFSIF NDKNKVKLQG YNQIKASFTK SLMLTVKQFG DATA SEQUENCE HTMLDIKDES YLVTPPPLHI EGILVASPFV ELEGKSYIQS STGLLCVIEF DATA SEQUENCE SGXXXVDGKK NSFKARIYKD SKDSKDKEKA LYTISGQWSG SSKIIKANKK DATA SEQUENCE EESRLFYDAA RIPAEHLNVK PLEEQHPLES RKAWYDVAGA IKLGDFNLIA DATA SEQUENCE KTKTELEETQ RELRKEEEAK GISWQRRWFK DFDYSVTPEE GALVPEKDDT DATA SEQUENCE FLKLASALNL STKNAPSGTL VGDKEDRKED LSSIHWRFQR ELWDEEKEIV DATA SEQUENCE L 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 34 L HA 0.000 nan 4.340 nan 0.000 0.249 34 L C 0.000 176.853 176.870 -0.028 0.000 1.165 34 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 34 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 35 S N 3.922 119.605 115.700 -0.027 0.000 2.542 35 S HA 0.378 4.850 4.470 0.003 0.000 0.245 35 S C -2.520 172.055 174.600 -0.041 0.000 1.325 35 S CA -1.046 57.134 58.200 -0.033 0.000 1.176 35 S CB 1.175 64.358 63.200 -0.028 0.000 1.045 35 S HN 0.306 nan 8.310 nan 0.000 0.481 36 P HA 0.247 nan 4.420 nan 0.000 0.267 36 P C -0.585 176.652 177.300 -0.105 0.000 1.205 36 P CA -0.054 62.993 63.100 -0.089 0.000 0.765 36 P CB 0.705 32.350 31.700 -0.092 0.000 0.828 37 I N 1.283 121.770 120.570 -0.139 0.000 2.644 37 I HA 0.199 4.370 4.170 0.003 0.000 0.291 37 I C -0.341 175.627 176.117 -0.248 0.000 1.180 37 I CA -0.799 60.413 61.300 -0.148 0.000 1.040 37 I CB 2.292 40.272 38.000 -0.033 0.000 1.255 37 I HN 0.222 nan 8.210 nan 0.000 0.422 38 S N 5.556 121.033 115.700 -0.371 0.000 2.564 38 S HA 0.292 4.764 4.470 0.003 0.000 0.278 38 S C 1.137 175.572 174.600 -0.276 0.000 1.333 38 S CA -0.324 57.600 58.200 -0.461 0.000 1.048 38 S CB 0.823 63.757 63.200 -0.443 0.000 0.900 38 S HN 0.663 nan 8.310 nan 0.000 0.505 39 L N 3.627 124.648 121.223 -0.336 0.000 2.353 39 L HA -0.081 4.261 4.340 0.003 0.000 0.220 39 L C 2.687 179.448 176.870 -0.182 0.000 1.133 39 L CA 1.390 55.997 54.840 -0.389 0.000 0.798 39 L CB -1.019 40.776 42.059 -0.439 0.000 0.922 39 L HN 0.889 nan 8.230 nan 0.000 0.445 40 T N -3.847 110.601 114.554 -0.176 0.000 2.881 40 T HA -0.181 4.170 4.350 0.003 0.000 0.270 40 T C 1.525 176.114 174.700 -0.185 0.000 1.068 40 T CA 0.952 62.983 62.100 -0.115 0.000 1.131 40 T CB -0.181 68.648 68.868 -0.064 0.000 0.871 40 T HN 0.406 nan 8.240 nan 0.000 0.479 41 E N -0.022 119.921 120.200 -0.427 0.000 2.285 41 E HA 0.047 4.399 4.350 0.003 0.000 0.194 41 E C 1.295 177.605 176.600 -0.485 0.000 0.997 41 E CA 0.363 56.274 56.400 -0.814 0.000 0.845 41 E CB -0.216 28.909 29.700 -0.959 0.000 0.782 41 E HN 0.509 nan 8.360 nan 0.000 0.491 42 F N 1.045 120.681 119.950 -0.523 0.000 2.408 42 F HA -0.120 4.409 4.527 0.003 0.000 0.300 42 F C 2.361 177.848 175.800 -0.523 0.000 1.090 42 F CA 0.680 58.333 58.000 -0.579 0.000 1.427 42 F CB -0.226 38.630 39.000 -0.241 0.000 1.070 42 F HN -0.100 nan 8.300 nan 0.000 0.549 43 S N -0.219 115.350 115.700 -0.219 0.000 2.419 43 S HA -0.251 4.221 4.470 0.003 0.000 0.233 43 S C 2.059 176.566 174.600 -0.156 0.000 1.016 43 S CA 1.237 59.255 58.200 -0.305 0.000 0.974 43 S CB -0.518 62.555 63.200 -0.213 0.000 0.786 43 S HN 0.660 nan 8.310 nan 0.000 0.492 44 Q N -0.083 119.594 119.800 -0.206 0.000 2.364 44 Q HA -0.098 4.243 4.340 0.003 0.000 0.207 44 Q C 0.787 176.799 176.000 0.020 0.000 0.970 44 Q CA 1.107 56.906 55.803 -0.007 0.000 0.888 44 Q CB -0.527 28.179 28.738 -0.053 0.000 0.951 44 Q HN 0.537 nan 8.270 nan 0.000 0.469 45 Y N -1.041 119.194 120.300 -0.108 0.000 2.632 45 Y HA -0.030 4.521 4.550 0.002 0.000 0.301 45 Y C 0.549 176.246 175.900 -0.338 0.000 1.172 45 Y CA -0.295 57.633 58.100 -0.286 0.000 1.328 45 Y CB -0.573 37.593 38.460 -0.491 0.000 1.016 45 Y HN 0.240 nan 8.280 nan 0.000 0.529 46 W N -0.664 120.592 121.300 -0.074 0.000 3.256 46 W HA 0.416 5.077 4.660 0.002 0.000 0.269 46 W C 1.025 177.549 176.519 0.009 0.000 1.310 46 W CA 0.794 58.129 57.345 -0.017 0.000 1.673 46 W CB 0.435 29.920 29.460 0.042 0.000 1.115 46 W HN -0.086 nan 8.180 nan 0.000 0.686 47 A N -0.479 122.305 122.820 -0.059 0.000 2.816 47 A HA 0.177 4.498 4.320 0.003 0.000 0.208 47 A C 0.612 177.736 177.584 -0.766 0.000 0.896 47 A CA -0.401 51.346 52.037 -0.483 0.000 1.183 47 A CB -0.434 17.853 19.000 -1.189 0.000 1.249 47 A HN 0.163 nan 8.150 nan 0.000 0.484 48 E N 0.019 119.987 120.200 -0.386 0.000 2.511 48 E HA -0.028 4.324 4.350 0.003 0.000 0.196 48 E C -0.590 175.628 176.600 -0.638 0.000 1.066 48 E CA 0.484 56.635 56.400 -0.415 0.000 0.871 48 E CB -0.101 29.421 29.700 -0.296 0.000 0.863 48 E HN 0.810 nan 8.360 nan 0.000 0.520 49 H N -0.910 118.034 119.070 -0.211 0.000 2.569 49 H HA 0.126 4.683 4.556 0.003 0.000 0.247 49 H C -1.991 173.257 175.328 -0.134 0.000 1.346 49 H CA -1.923 54.065 56.048 -0.100 0.000 1.502 49 H CB 1.162 30.921 29.762 -0.006 0.000 1.512 49 H HN 0.004 nan 8.280 nan 0.000 0.502 50 P HA -0.300 nan 4.420 nan 0.000 0.216 50 P C 1.783 178.960 177.300 -0.205 0.000 1.154 50 P CA 1.430 64.409 63.100 -0.203 0.000 0.865 50 P CB 0.456 32.119 31.700 -0.061 0.000 0.789 51 E N 0.235 120.402 120.200 -0.055 0.000 2.106 51 E HA -0.144 4.207 4.350 0.003 0.000 0.192 51 E C 1.986 178.552 176.600 -0.056 0.000 0.984 51 E CA 1.225 57.558 56.400 -0.112 0.000 0.806 51 E CB -1.351 28.474 29.700 0.209 0.000 0.750 51 E HN 0.276 nan 8.360 nan 0.000 0.458 52 L N -0.376 120.879 121.223 0.052 0.000 2.093 52 L HA -0.059 4.282 4.340 0.003 0.000 0.208 52 L C 2.646 179.554 176.870 0.063 0.000 1.085 52 L CA 1.125 56.023 54.840 0.098 0.000 0.755 52 L CB -0.526 41.637 42.059 0.174 0.000 0.904 52 L HN 0.027 nan 8.230 nan 0.000 0.435 53 F N 0.934 120.777 119.950 -0.179 0.000 2.146 53 F HA -0.157 4.372 4.527 0.002 0.000 0.298 53 F C 2.079 177.562 175.800 -0.529 0.000 1.096 53 F CA 1.486 59.185 58.000 -0.501 0.000 1.275 53 F CB -0.099 38.647 39.000 -0.423 0.000 1.008 53 F HN -0.122 nan 8.300 nan 0.000 0.480 54 L N -0.499 120.419 121.223 -0.508 0.000 2.375 54 L HA -0.029 4.313 4.340 0.003 0.000 0.215 54 L C 2.205 178.687 176.870 -0.647 0.000 1.108 54 L CA 0.706 55.126 54.840 -0.701 0.000 0.830 54 L CB -0.738 40.897 42.059 -0.707 0.000 0.959 54 L HN 0.066 nan 8.230 nan 0.000 0.457 55 E N 1.511 121.544 120.200 -0.278 0.000 2.086 55 E HA -0.232 4.120 4.350 0.003 0.000 0.205 55 E C -0.595 175.891 176.600 -0.189 0.000 1.027 55 E CA 2.143 58.522 56.400 -0.036 0.000 0.830 55 E CB -1.196 28.515 29.700 0.019 0.000 0.751 55 E HN 0.231 nan 8.360 nan 0.000 0.456 56 P HA -0.154 nan 4.420 nan 0.000 0.217 56 P C 1.274 178.388 177.300 -0.310 0.000 1.148 56 P CA 2.183 65.122 63.100 -0.269 0.000 0.828 56 P CB -0.244 31.255 31.700 -0.336 0.000 0.783 57 S N -2.442 112.949 115.700 -0.514 0.000 2.555 57 S HA -0.027 4.444 4.470 0.003 0.000 0.230 57 S C 1.154 175.476 174.600 -0.464 0.000 0.978 57 S CA 0.521 58.410 58.200 -0.518 0.000 0.934 57 S CB -1.246 61.557 63.200 -0.661 0.000 0.766 57 S HN -0.011 nan 8.310 nan 0.000 0.533 58 F N 1.413 121.242 119.950 -0.202 0.000 2.727 58 F HA 0.520 5.048 4.527 0.002 0.000 0.302 58 F C 0.513 176.101 175.800 -0.353 0.000 1.097 58 F CA -1.340 56.518 58.000 -0.237 0.000 1.330 58 F CB -0.073 38.772 39.000 -0.259 0.000 1.084 58 F HN 0.160 nan 8.300 nan 0.000 0.578 59 I N 1.982 122.479 120.570 -0.122 0.000 2.312 59 I HA 0.227 4.398 4.170 0.003 0.000 0.290 59 I C -0.494 175.642 176.117 0.032 0.000 1.008 59 I CA -0.561 60.699 61.300 -0.066 0.000 1.226 59 I CB 0.662 38.652 38.000 -0.015 0.000 1.371 59 I HN 0.082 nan 8.210 nan 0.000 0.468 60 N N 3.175 121.942 118.700 0.111 0.000 3.038 60 N HA 0.318 5.059 4.740 0.003 0.000 0.307 60 N C 0.057 175.693 175.510 0.211 0.000 1.441 60 N CA -0.809 52.310 53.050 0.115 0.000 0.772 60 N CB 0.581 39.125 38.487 0.095 0.000 1.651 60 N HN 0.222 nan 8.380 nan 0.000 0.593 61 D N -0.648 119.853 120.400 0.168 0.000 2.178 61 D HA -0.111 4.531 4.640 0.003 0.000 0.201 61 D C 0.075 176.555 176.300 0.300 0.000 0.980 61 D CA 1.219 55.365 54.000 0.244 0.000 0.842 61 D CB -0.152 40.728 40.800 0.132 0.000 0.948 61 D HN 0.548 nan 8.370 nan 0.000 0.472 62 D N 0.172 120.686 120.400 0.190 0.000 2.340 62 D HA -0.039 4.602 4.640 0.003 0.000 0.220 62 D C 0.913 177.278 176.300 0.107 0.000 1.039 62 D CA 0.409 54.486 54.000 0.128 0.000 0.866 62 D CB 0.103 40.959 40.800 0.093 0.000 0.913 62 D HN 0.375 nan 8.370 nan 0.000 0.523 63 N N -0.742 118.059 118.700 0.168 0.000 2.039 63 N HA -0.114 4.627 4.740 0.003 0.000 0.228 63 N C 1.189 176.833 175.510 0.225 0.000 1.369 63 N CA -0.394 52.746 53.050 0.151 0.000 0.806 63 N CB -0.958 37.667 38.487 0.230 0.000 1.190 63 N HN 0.159 nan 8.380 nan 0.000 0.506 64 Y N 1.484 121.887 120.300 0.170 0.000 2.256 64 Y HA 0.053 4.604 4.550 0.002 0.000 0.288 64 Y C 1.307 177.293 175.900 0.143 0.000 1.155 64 Y CA 1.142 59.345 58.100 0.173 0.000 1.203 64 Y CB -0.284 38.244 38.460 0.114 0.000 0.980 64 Y HN -0.030 nan 8.280 nan 0.000 0.530 65 K N 0.672 120.857 120.400 -0.358 0.000 2.439 65 K HA -0.056 4.265 4.320 0.003 0.000 0.197 65 K C 1.000 177.548 176.600 -0.087 0.000 1.041 65 K CA 1.280 57.434 56.287 -0.222 0.000 0.970 65 K CB -0.120 32.166 32.500 -0.356 0.000 0.773 65 K HN 0.610 nan 8.250 nan 0.000 0.479 66 E N 0.107 120.246 120.200 -0.101 0.000 2.474 66 E HA 0.021 4.372 4.350 0.003 0.000 0.195 66 E C 0.104 176.519 176.600 -0.308 0.000 1.039 66 E CA 0.178 56.463 56.400 -0.192 0.000 0.881 66 E CB 0.296 29.844 29.700 -0.254 0.000 0.970 66 E HN 0.303 nan 8.360 nan 0.000 0.486 67 H N 0.040 119.144 119.070 0.056 0.000 2.500 67 H HA 0.295 4.852 4.556 0.002 0.000 0.243 67 H C -0.956 174.422 175.328 0.084 0.000 1.318 67 H CA -0.281 55.812 56.048 0.076 0.000 1.077 67 H CB 0.537 30.363 29.762 0.108 0.000 1.748 67 H HN 0.027 nan 8.280 nan 0.000 0.556 68 C N 2.367 121.744 119.300 0.128 0.000 3.166 68 C HA 0.138 4.599 4.460 0.003 0.000 0.277 68 C C 1.672 176.709 174.990 0.078 0.000 0.984 68 C CA -0.410 58.677 59.018 0.114 0.000 1.142 68 C CB -1.352 26.473 27.740 0.141 0.000 1.721 68 C HN 0.687 nan 8.230 nan 0.000 0.628 69 L N 1.650 122.908 121.223 0.060 0.000 2.137 69 L HA -0.178 4.164 4.340 0.003 0.000 0.213 69 L C 2.211 179.122 176.870 0.068 0.000 1.085 69 L CA 1.967 56.835 54.840 0.046 0.000 0.760 69 L CB -0.287 41.789 42.059 0.029 0.000 0.893 69 L HN 0.770 nan 8.230 nan 0.000 0.434 70 I N -4.089 116.539 120.570 0.096 0.000 3.428 70 I HA 0.132 4.304 4.170 0.003 0.000 0.286 70 I C 0.183 176.381 176.117 0.134 0.000 1.287 70 I CA 0.630 62.009 61.300 0.130 0.000 1.396 70 I CB -0.054 38.070 38.000 0.207 0.000 1.062 70 I HN 0.016 nan 8.210 nan 0.000 0.471 71 D N 0.261 120.733 120.400 0.120 0.000 2.474 71 D HA 0.221 4.862 4.640 0.003 0.000 0.234 71 D C -2.346 174.026 176.300 0.121 0.000 1.323 71 D CA -1.168 52.921 54.000 0.148 0.000 0.915 71 D CB 1.404 42.350 40.800 0.242 0.000 1.487 71 D HN -0.154 nan 8.370 nan 0.000 0.524 72 P HA 0.005 nan 4.420 nan 0.000 0.228 72 P C 0.036 177.364 177.300 0.047 0.000 1.151 72 P CA 0.829 63.956 63.100 0.045 0.000 0.770 72 P CB 0.321 32.033 31.700 0.020 0.000 0.786 73 E N -0.652 119.599 120.200 0.085 0.000 2.651 73 E HA 0.145 4.496 4.350 0.003 0.000 0.213 73 E C -0.344 176.350 176.600 0.157 0.000 1.028 73 E CA -0.427 56.028 56.400 0.091 0.000 1.183 73 E CB 0.401 30.145 29.700 0.073 0.000 1.188 73 E HN -0.026 nan 8.360 nan 0.000 0.444 74 V N 1.634 121.675 119.914 0.211 0.000 2.637 74 V HA -0.057 4.065 4.120 0.003 0.000 0.296 74 V C 1.547 177.837 176.094 0.326 0.000 1.046 74 V CA 0.386 62.861 62.300 0.292 0.000 1.066 74 V CB 1.435 33.440 31.823 0.303 0.000 0.968 74 V HN 0.330 nan 8.190 nan 0.000 0.483 75 E N 4.638 124.985 120.200 0.245 0.000 2.130 75 E HA -0.105 4.247 4.350 0.003 0.000 0.196 75 E C 0.625 177.313 176.600 0.148 0.000 0.998 75 E CA 1.579 58.088 56.400 0.182 0.000 0.806 75 E CB 0.032 29.802 29.700 0.117 0.000 0.738 75 E HN 1.014 nan 8.360 nan 0.000 0.459 76 S N -3.362 112.358 115.700 0.033 0.000 2.611 76 S HA 0.342 4.814 4.470 0.003 0.000 0.268 76 S C -2.408 171.789 174.600 -0.671 0.000 1.156 76 S CA -0.692 57.278 58.200 -0.384 0.000 0.817 76 S CB 1.674 64.758 63.200 -0.194 0.000 1.122 76 S HN -0.091 nan 8.310 nan 0.000 0.466 77 P HA 0.002 nan 4.420 nan 0.000 0.219 77 P C 0.863 178.062 177.300 -0.169 0.000 1.150 77 P CA 1.282 64.060 63.100 -0.536 0.000 0.814 77 P CB 0.013 31.463 31.700 -0.416 0.000 0.787 78 E N 0.067 120.182 120.200 -0.142 0.000 2.085 78 E HA -0.151 4.201 4.350 0.003 0.000 0.194 78 E C 2.009 178.628 176.600 0.032 0.000 0.994 78 E CA 0.819 57.202 56.400 -0.030 0.000 0.801 78 E CB -1.223 28.455 29.700 -0.036 0.000 0.743 78 E HN 0.118 nan 8.360 nan 0.000 0.453 79 L N 0.120 121.353 121.223 0.017 0.000 2.093 79 L HA 0.019 4.360 4.340 0.003 0.000 0.208 79 L C 1.979 178.900 176.870 0.084 0.000 1.085 79 L CA 1.740 56.631 54.840 0.085 0.000 0.755 79 L CB -0.779 41.356 42.059 0.126 0.000 0.904 79 L HN 0.118 nan 8.230 nan 0.000 0.435 80 A N -0.576 122.291 122.820 0.077 0.000 1.898 80 A HA -0.190 4.132 4.320 0.003 0.000 0.216 80 A C 2.425 180.060 177.584 0.084 0.000 1.181 80 A CA 1.562 53.666 52.037 0.111 0.000 0.620 80 A CB -0.464 18.654 19.000 0.198 0.000 0.819 80 A HN 0.446 nan 8.150 nan 0.000 0.442 81 R N -1.725 118.818 120.500 0.072 0.000 2.092 81 R HA -0.104 4.237 4.340 0.003 0.000 0.231 81 R C 2.160 178.494 176.300 0.057 0.000 1.119 81 R CA 1.554 57.684 56.100 0.050 0.000 0.970 81 R CB -0.374 29.968 30.300 0.071 0.000 0.864 81 R HN 0.572 nan 8.270 nan 0.000 0.440 82 M N 0.948 120.636 119.600 0.146 0.000 2.159 82 M HA -0.112 4.369 4.480 0.003 0.000 0.263 82 M C 1.734 178.102 176.300 0.112 0.000 1.063 82 M CA 1.651 57.065 55.300 0.189 0.000 1.110 82 M CB -0.225 32.507 32.600 0.219 0.000 1.374 82 M HN 0.079 nan 8.290 nan 0.000 0.411 83 L N -0.466 120.805 121.223 0.080 0.000 2.056 83 L HA -0.114 4.228 4.340 0.003 0.000 0.207 83 L C 2.561 179.528 176.870 0.161 0.000 1.078 83 L CA 1.132 56.034 54.840 0.103 0.000 0.749 83 L CB -1.107 40.963 42.059 0.019 0.000 0.901 83 L HN 0.431 nan 8.230 nan 0.000 0.433 84 A N -0.382 122.487 122.820 0.083 0.000 1.902 84 A HA -0.165 4.157 4.320 0.003 0.000 0.217 84 A C 2.320 179.951 177.584 0.079 0.000 1.181 84 A CA 1.876 53.943 52.037 0.050 0.000 0.623 84 A CB -0.874 18.126 19.000 0.000 0.000 0.818 84 A HN 0.196 nan 8.150 nan 0.000 0.443 85 V N -0.361 119.566 119.914 0.022 0.000 2.407 85 V HA -0.214 3.908 4.120 0.003 0.000 0.248 85 V C 2.714 178.991 176.094 0.305 0.000 1.055 85 V CA 2.428 64.776 62.300 0.080 0.000 1.049 85 V CB -1.142 30.486 31.823 -0.324 0.000 0.662 85 V HN 0.609 nan 8.190 nan 0.000 0.455 86 T N -0.682 114.017 114.554 0.240 0.000 2.821 86 T HA -0.199 4.153 4.350 0.003 0.000 0.267 86 T C 1.960 176.854 174.700 0.324 0.000 1.046 86 T CA 1.615 63.894 62.100 0.299 0.000 1.139 86 T CB -0.134 68.885 68.868 0.252 0.000 0.871 86 T HN 0.452 nan 8.240 nan 0.000 0.454 87 K N -0.346 120.226 120.400 0.287 0.000 2.025 87 K HA -0.144 4.178 4.320 0.003 0.000 0.207 87 K C 2.209 178.727 176.600 -0.137 0.000 1.049 87 K CA 1.304 57.588 56.287 -0.006 0.000 0.933 87 K CB -0.272 32.060 32.500 -0.281 0.000 0.714 87 K HN 0.451 nan 8.250 nan 0.000 0.438 88 W N 1.241 122.479 121.300 -0.104 0.000 2.333 88 W HA -0.293 4.368 4.660 0.002 0.000 0.316 88 W C 1.743 178.257 176.519 -0.008 0.000 1.215 88 W CA 1.814 59.119 57.345 -0.067 0.000 1.278 88 W CB -0.894 28.578 29.460 0.020 0.000 1.154 88 W HN 0.149 nan 8.180 nan 0.000 0.486 89 F N 1.387 121.011 119.950 -0.543 0.000 2.065 89 F HA -0.264 4.264 4.527 0.003 0.000 0.298 89 F C 2.162 177.599 175.800 -0.604 0.000 1.112 89 F CA 2.312 59.820 58.000 -0.819 0.000 1.212 89 F CB -0.960 37.855 39.000 -0.308 0.000 0.975 89 F HN -0.136 nan 8.300 nan 0.000 0.476 90 I N 0.652 120.875 120.570 -0.580 0.000 2.264 90 I HA -0.267 3.905 4.170 0.003 0.000 0.248 90 I C 2.699 178.469 176.117 -0.578 0.000 1.111 90 I CA 1.768 62.697 61.300 -0.618 0.000 1.382 90 I CB -1.879 35.953 38.000 -0.280 0.000 1.060 90 I HN 0.388 nan 8.210 nan 0.000 0.418 91 S N 0.214 115.507 115.700 -0.679 0.000 2.447 91 S HA -0.147 4.325 4.470 0.003 0.000 0.233 91 S C 1.969 176.392 174.600 -0.295 0.000 1.006 91 S CA 1.472 59.349 58.200 -0.537 0.000 0.957 91 S CB -0.895 61.959 63.200 -0.578 0.000 0.773 91 S HN 0.623 nan 8.310 nan 0.000 0.507 92 T N 0.407 114.621 114.554 -0.567 0.000 3.014 92 T HA 0.210 4.562 4.350 0.003 0.000 0.263 92 T C 1.806 176.152 174.700 -0.590 0.000 1.078 92 T CA 0.524 62.270 62.100 -0.591 0.000 1.135 92 T CB -0.718 67.613 68.868 -0.895 0.000 0.895 92 T HN 0.397 nan 8.240 nan 0.000 0.480 93 L N 0.721 121.583 121.223 -0.602 0.000 2.043 93 L HA -0.104 4.237 4.340 0.003 0.000 0.212 93 L C 3.004 179.753 176.870 -0.202 0.000 1.075 93 L CA 1.894 56.427 54.840 -0.512 0.000 0.752 93 L CB -0.660 41.010 42.059 -0.647 0.000 0.891 93 L HN 0.299 nan 8.230 nan 0.000 0.432 94 K N -0.090 120.327 120.400 0.028 0.000 2.147 94 K HA -0.132 4.190 4.320 0.003 0.000 0.205 94 K C 2.172 178.678 176.600 -0.157 0.000 1.049 94 K CA 1.503 57.864 56.287 0.124 0.000 0.936 94 K CB 0.119 32.702 32.500 0.138 0.000 0.722 94 K HN 0.184 nan 8.250 nan 0.000 0.446 95 S N 0.755 116.252 115.700 -0.338 0.000 2.395 95 S HA -0.054 4.417 4.470 0.003 0.000 0.225 95 S C 1.769 175.698 174.600 -1.118 0.000 1.027 95 S CA 0.611 58.408 58.200 -0.672 0.000 0.965 95 S CB -0.021 62.875 63.200 -0.508 0.000 0.812 95 S HN 0.332 nan 8.310 nan 0.000 0.482 96 Q N -0.010 119.271 119.800 -0.865 0.000 2.079 96 Q HA -0.043 4.298 4.340 0.003 0.000 0.200 96 Q C 1.152 176.473 176.000 -1.133 0.000 0.974 96 Q CA 1.458 56.636 55.803 -1.042 0.000 0.840 96 Q CB -0.203 27.725 28.738 -1.349 0.000 0.898 96 Q HN 0.720 nan 8.270 nan 0.000 0.430 97 Y N -2.277 117.773 120.300 -0.417 0.000 2.430 97 Y HA 0.181 4.733 4.550 0.003 0.000 0.248 97 Y C 1.015 176.852 175.900 -0.104 0.000 1.108 97 Y CA -0.536 57.389 58.100 -0.292 0.000 1.264 97 Y CB 0.578 38.798 38.460 -0.401 0.000 1.172 97 Y HN -0.074 nan 8.280 nan 0.000 0.520 98 C N 3.172 122.474 119.300 0.004 0.000 2.615 98 C HA 0.187 4.649 4.460 0.003 0.000 0.503 98 C C 1.017 175.949 174.990 -0.098 0.000 1.039 98 C CA -1.044 57.984 59.018 0.017 0.000 1.226 98 C CB -2.431 25.331 27.740 0.035 0.000 1.447 98 C HN 0.442 nan 8.230 nan 0.000 0.572 99 S N 2.137 117.794 115.700 -0.071 0.000 3.068 99 S HA -0.065 4.407 4.470 0.003 0.000 0.358 99 S C 0.460 175.021 174.600 -0.065 0.000 1.007 99 S CA 0.077 58.232 58.200 -0.074 0.000 1.853 99 S CB -0.575 62.633 63.200 0.013 0.000 1.250 99 S HN 0.780 nan 8.310 nan 0.000 0.639 100 R N 2.109 122.544 120.500 -0.108 0.000 1.848 100 R HA -0.184 4.157 4.340 0.003 0.000 0.201 100 R C -0.555 175.726 176.300 -0.032 0.000 0.641 100 R CA 0.616 56.676 56.100 -0.066 0.000 0.472 100 R CB -1.328 28.940 30.300 -0.053 0.000 1.604 100 R HN 0.673 nan 8.270 nan 0.000 0.560 101 N N 1.493 120.177 118.700 -0.026 0.000 2.321 101 N HA 0.121 4.862 4.740 0.003 0.000 0.299 101 N C 0.313 175.817 175.510 -0.009 0.000 1.048 101 N CA -0.545 52.499 53.050 -0.011 0.000 0.836 101 N CB 1.697 40.183 38.487 -0.002 0.000 1.269 101 N HN 0.310 nan 8.380 nan 0.000 0.486 102 E N -1.084 119.113 120.200 -0.005 0.000 4.067 102 E HA -0.220 4.131 4.350 0.003 0.000 0.346 102 E C -0.279 176.320 176.600 -0.002 0.000 0.613 102 E CA 1.077 57.475 56.400 -0.003 0.000 1.252 102 E CB -0.920 28.776 29.700 -0.006 0.000 1.731 102 E HN 0.431 nan 8.360 nan 0.000 0.406 103 S N 0.344 116.041 115.700 -0.004 0.000 3.869 103 S HA 0.383 4.854 4.470 0.003 0.000 0.241 103 S C 0.865 175.464 174.600 -0.001 0.000 1.363 103 S CA 0.488 58.690 58.200 0.002 0.000 0.894 103 S CB -0.682 62.518 63.200 0.000 0.000 1.519 103 S HN 0.376 nan 8.310 nan 0.000 0.470 104 L N 2.195 123.418 121.223 0.000 0.000 4.892 104 L HA -0.214 4.128 4.340 0.003 0.000 0.403 104 L C 1.133 177.999 176.870 -0.006 0.000 0.913 104 L CA 0.247 55.084 54.840 -0.004 0.000 1.653 104 L CB -2.219 39.833 42.059 -0.012 0.000 1.780 104 L HN 0.781 nan 8.230 nan 0.000 0.597 105 G N -0.269 108.528 108.800 -0.005 0.000 2.273 105 G HA2 -0.313 3.648 3.960 0.003 0.000 0.280 105 G HA3 -0.313 3.648 3.960 0.003 0.000 0.280 105 G C 0.671 175.567 174.900 -0.007 0.000 1.047 105 G CA 0.707 45.805 45.100 -0.004 0.000 0.869 105 G HN 0.420 nan 8.290 nan 0.000 0.502 106 S N 0.442 116.135 115.700 -0.011 0.000 2.377 106 S HA 0.126 4.597 4.470 0.003 0.000 0.223 106 S C 1.049 175.643 174.600 -0.011 0.000 1.030 106 S CA 0.987 59.179 58.200 -0.014 0.000 0.970 106 S CB -0.207 62.981 63.200 -0.021 0.000 0.830 106 S HN 1.465 nan 8.310 nan 0.000 0.473 107 E N 1.631 121.826 120.200 -0.008 0.000 2.708 107 E HA -0.221 4.131 4.350 0.003 0.000 0.150 107 E C -1.028 175.572 176.600 0.001 0.000 1.853 107 E CA 0.274 56.673 56.400 -0.002 0.000 0.643 107 E CB -1.717 27.985 29.700 0.003 0.000 1.078 107 E HN 0.394 nan 8.360 nan 0.000 0.345 108 K N 1.712 122.116 120.400 0.006 0.000 2.494 108 K HA 0.051 4.372 4.320 0.003 0.000 0.273 108 K C 0.369 176.983 176.600 0.023 0.000 0.970 108 K CA 0.198 56.498 56.287 0.022 0.000 0.963 108 K CB 0.429 32.969 32.500 0.066 0.000 0.913 108 K HN 0.274 nan 8.250 nan 0.000 0.502 109 K N 3.377 123.780 120.400 0.005 0.000 2.626 109 K HA 0.264 4.585 4.320 0.003 0.000 0.223 109 K C -2.851 173.713 176.600 -0.060 0.000 0.992 109 K CA -2.273 54.002 56.287 -0.021 0.000 1.024 109 K CB 1.344 33.823 32.500 -0.035 0.000 1.225 109 K HN 0.247 nan 8.250 nan 0.000 0.498 110 P HA 0.082 nan 4.420 nan 0.000 0.265 110 P C -0.672 176.485 177.300 -0.239 0.000 1.193 110 P CA 0.114 63.117 63.100 -0.163 0.000 0.765 110 P CB 0.541 32.119 31.700 -0.203 0.000 0.823 111 L N 2.792 123.790 121.223 -0.375 0.000 2.341 111 L HA 0.425 4.767 4.340 0.003 0.000 0.278 111 L C 0.518 177.131 176.870 -0.427 0.000 1.005 111 L CA -1.005 53.519 54.840 -0.528 0.000 0.818 111 L CB 1.545 42.956 42.059 -1.080 0.000 1.259 111 L HN 0.244 nan 8.230 nan 0.000 0.418 112 N N 4.053 122.624 118.700 -0.216 0.000 2.416 112 N HA 0.198 4.939 4.740 0.003 0.000 0.265 112 N C -2.468 173.106 175.510 0.106 0.000 1.195 112 N CA -1.194 51.833 53.050 -0.039 0.000 0.943 112 N CB 0.621 39.155 38.487 0.079 0.000 1.115 112 N HN 0.226 nan 8.380 nan 0.000 0.481 113 P HA 0.095 nan 4.420 nan 0.000 0.269 113 P C -0.729 176.676 177.300 0.175 0.000 1.209 113 P CA -0.007 63.177 63.100 0.139 0.000 0.776 113 P CB 0.182 31.840 31.700 -0.071 0.000 0.876 114 F N 0.810 120.883 119.950 0.205 0.000 2.377 114 F HA 0.494 5.022 4.527 0.002 0.000 0.328 114 F C 0.050 175.844 175.800 -0.010 0.000 1.094 114 F CA -1.788 56.178 58.000 -0.058 0.000 1.093 114 F CB -0.059 38.849 39.000 -0.152 0.000 1.214 114 F HN 0.054 nan 8.300 nan 0.000 0.518 115 L N 3.642 124.949 121.223 0.140 0.000 2.540 115 L HA 0.361 4.703 4.340 0.003 0.000 0.276 115 L C 1.077 178.166 176.870 0.366 0.000 1.212 115 L CA 1.506 56.464 54.840 0.198 0.000 0.893 115 L CB 0.198 42.418 42.059 0.268 0.000 1.138 115 L HN 1.108 nan 8.230 nan 0.000 0.491 116 G N 2.476 111.416 108.800 0.233 0.000 2.195 116 G HA2 -0.280 3.682 3.960 0.003 0.000 0.246 116 G HA3 -0.280 3.682 3.960 0.003 0.000 0.246 116 G C 0.388 175.342 174.900 0.089 0.000 0.984 116 G CA 0.250 45.544 45.100 0.323 0.000 0.633 116 G HN 0.793 nan 8.290 nan 0.000 0.525 117 E N 0.392 120.456 120.200 -0.226 0.000 2.413 117 E HA 0.457 4.809 4.350 0.003 0.000 0.263 117 E C 0.263 176.785 176.600 -0.130 0.000 1.015 117 E CA 0.013 56.132 56.400 -0.469 0.000 0.916 117 E CB 0.175 29.236 29.700 -1.065 0.000 0.947 117 E HN 0.427 nan 8.360 nan 0.000 0.440 118 L N 3.944 125.178 121.223 0.018 0.000 2.370 118 L HA 0.586 4.928 4.340 0.003 0.000 0.266 118 L C -0.930 176.123 176.870 0.304 0.000 1.002 118 L CA -1.083 53.847 54.840 0.151 0.000 0.818 118 L CB 1.521 43.660 42.059 0.133 0.000 1.325 118 L HN 0.528 nan 8.230 nan 0.000 0.418 119 F N 3.129 123.170 119.950 0.151 0.000 2.617 119 F HA 0.667 5.196 4.527 0.003 0.000 0.325 119 F C -0.892 174.955 175.800 0.078 0.000 1.179 119 F CA -0.769 57.285 58.000 0.090 0.000 0.965 119 F CB 1.624 40.638 39.000 0.023 0.000 1.232 119 F HN 0.152 nan 8.300 nan 0.000 0.461 120 V N 2.992 122.593 119.914 -0.522 0.000 3.078 120 V HA 1.121 5.243 4.120 0.003 0.000 0.311 120 V C -0.545 175.124 176.094 -0.710 0.000 1.138 120 V CA -0.098 61.891 62.300 -0.519 0.000 1.007 120 V CB 1.269 32.941 31.823 -0.251 0.000 1.045 120 V HN 1.352 nan 8.190 nan 0.000 0.432 121 G N 1.863 110.295 108.800 -0.613 0.000 2.340 121 G HA2 0.673 4.634 3.960 0.003 0.000 0.299 121 G HA3 0.673 4.634 3.960 0.003 0.000 0.299 121 G C -1.562 173.028 174.900 -0.516 0.000 1.291 121 G CA -0.346 44.423 45.100 -0.551 0.000 0.841 121 G HN 1.428 nan 8.290 nan 0.000 0.500 122 K N -1.342 118.760 120.400 -0.495 0.000 2.575 122 K HA 0.486 4.807 4.320 0.003 0.000 0.279 122 K C -1.792 174.587 176.600 -0.367 0.000 0.969 122 K CA -1.123 54.933 56.287 -0.385 0.000 0.868 122 K CB 1.895 34.288 32.500 -0.179 0.000 1.457 122 K HN 0.493 nan 8.250 nan 0.000 0.426 123 W N 2.265 123.522 121.300 -0.072 0.000 2.291 123 W HA 0.232 4.893 4.660 0.002 0.000 0.312 123 W C 0.407 176.944 176.519 0.031 0.000 1.061 123 W CA -0.294 57.046 57.345 -0.009 0.000 1.296 123 W CB 1.473 30.931 29.460 -0.004 0.000 1.223 123 W HN 0.880 nan 8.180 nan 0.000 0.421 124 E N 1.949 122.271 120.200 0.203 0.000 2.208 124 E HA -0.156 4.196 4.350 0.003 0.000 0.193 124 E C 0.339 177.064 176.600 0.208 0.000 0.988 124 E CA 0.517 57.014 56.400 0.161 0.000 0.828 124 E CB 0.064 29.823 29.700 0.099 0.000 0.763 124 E HN 0.359 nan 8.360 nan 0.000 0.478 125 N N 1.009 119.868 118.700 0.265 0.000 2.696 125 N HA -0.214 4.528 4.740 0.003 0.000 0.256 125 N C 0.094 175.711 175.510 0.179 0.000 1.031 125 N CA 0.793 54.026 53.050 0.305 0.000 0.730 125 N CB -0.806 37.953 38.487 0.453 0.000 0.894 125 N HN 0.301 nan 8.380 nan 0.000 0.544 126 K N 0.377 120.841 120.400 0.107 0.000 2.211 126 K HA -0.095 4.227 4.320 0.003 0.000 0.203 126 K C 1.221 177.788 176.600 -0.054 0.000 1.050 126 K CA 0.970 57.279 56.287 0.036 0.000 0.945 126 K CB 0.120 32.638 32.500 0.031 0.000 0.732 126 K HN 0.172 nan 8.250 nan 0.000 0.451 127 E N -0.274 119.844 120.200 -0.138 0.000 2.481 127 E HA -0.017 4.335 4.350 0.003 0.000 0.195 127 E C -0.311 175.856 176.600 -0.722 0.000 1.047 127 E CA 0.634 56.798 56.400 -0.394 0.000 0.867 127 E CB 0.250 29.666 29.700 -0.474 0.000 0.858 127 E HN 0.258 nan 8.360 nan 0.000 0.513 128 H N -0.553 118.392 119.070 -0.209 0.000 2.380 128 H HA 0.139 4.698 4.556 0.004 0.000 0.231 128 H C -1.933 173.272 175.328 -0.205 0.000 1.415 128 H CA -1.679 54.112 56.048 -0.429 0.000 1.433 128 H CB 0.906 29.931 29.762 -1.228 0.000 1.544 128 H HN 0.047 nan 8.280 nan 0.000 0.503 129 P HA -0.224 nan 4.420 nan 0.000 0.219 129 P C 1.320 178.690 177.300 0.117 0.000 1.144 129 P CA 1.270 64.401 63.100 0.051 0.000 0.806 129 P CB 0.416 32.126 31.700 0.016 0.000 0.771 130 E N -1.278 118.991 120.200 0.116 0.000 2.371 130 E HA -0.084 4.267 4.350 0.003 0.000 0.194 130 E C 1.613 178.495 176.600 0.470 0.000 1.012 130 E CA 0.442 56.971 56.400 0.215 0.000 0.860 130 E CB -0.827 28.944 29.700 0.118 0.000 0.811 130 E HN 0.144 nan 8.360 nan 0.000 0.502 131 F N 2.216 122.300 119.950 0.223 0.000 2.074 131 F HA 0.248 4.777 4.527 0.003 0.000 0.293 131 F C 1.825 177.736 175.800 0.185 0.000 1.116 131 F CA 1.198 59.350 58.000 0.253 0.000 1.212 131 F CB -0.947 38.187 39.000 0.223 0.000 0.998 131 F HN 0.264 nan 8.300 nan 0.000 0.471 132 G N 0.068 109.096 108.800 0.381 0.000 2.712 132 G HA2 -0.220 3.741 3.960 0.003 0.000 0.683 132 G HA3 -0.220 3.741 3.960 0.003 0.000 0.683 132 G C -0.413 174.626 174.900 0.232 0.000 1.320 132 G CA -0.405 44.842 45.100 0.244 0.000 0.847 132 G HN 0.353 nan 8.290 nan 0.000 0.553 133 E N -0.354 119.951 120.200 0.175 0.000 2.360 133 E HA 0.481 4.833 4.350 0.003 0.000 0.269 133 E C -0.155 176.524 176.600 0.130 0.000 1.022 133 E CA 0.159 56.651 56.400 0.153 0.000 0.887 133 E CB 0.419 30.188 29.700 0.115 0.000 0.990 133 E HN 0.440 nan 8.360 nan 0.000 0.426 134 T N 3.964 118.608 114.554 0.150 0.000 2.786 134 T HA 0.310 4.661 4.350 0.003 0.000 0.283 134 T C -0.659 174.042 174.700 0.002 0.000 0.992 134 T CA -0.615 61.552 62.100 0.111 0.000 0.954 134 T CB 1.156 70.151 68.868 0.212 0.000 0.934 134 T HN 0.236 nan 8.240 nan 0.000 0.440 135 V N 4.571 124.272 119.914 -0.354 0.000 2.539 135 V HA 0.574 4.695 4.120 0.003 0.000 0.292 135 V C -0.275 175.429 176.094 -0.650 0.000 1.045 135 V CA -0.857 61.063 62.300 -0.633 0.000 0.945 135 V CB 1.497 32.664 31.823 -1.094 0.000 0.993 135 V HN 0.667 nan 8.190 nan 0.000 0.464 136 L N 6.139 127.045 121.223 -0.528 0.000 2.356 136 L HA 0.698 5.040 4.340 0.003 0.000 0.277 136 L C -1.077 175.531 176.870 -0.436 0.000 0.996 136 L CA -0.035 54.579 54.840 -0.377 0.000 0.822 136 L CB 1.421 43.285 42.059 -0.326 0.000 1.256 136 L HN 0.556 nan 8.230 nan 0.000 0.413 137 L N 4.324 125.374 121.223 -0.290 0.000 2.381 137 L HA 0.663 5.005 4.340 0.003 0.000 0.274 137 L C -0.460 176.547 176.870 0.228 0.000 0.988 137 L CA -0.428 54.295 54.840 -0.195 0.000 0.824 137 L CB 1.976 43.748 42.059 -0.478 0.000 1.263 137 L HN 0.701 nan 8.230 nan 0.000 0.410 138 S N 2.718 118.632 115.700 0.355 0.000 2.557 138 S HA 0.544 5.015 4.470 0.003 0.000 0.291 138 S C -1.310 173.501 174.600 0.350 0.000 1.116 138 S CA -0.479 57.937 58.200 0.360 0.000 0.992 138 S CB 1.844 65.235 63.200 0.318 0.000 1.028 138 S HN 0.712 nan 8.310 nan 0.000 0.484 139 E N 2.702 122.992 120.200 0.150 0.000 2.308 139 E HA 0.312 4.663 4.350 0.003 0.000 0.275 139 E C -1.481 175.016 176.600 -0.172 0.000 0.890 139 E CA -0.651 55.760 56.400 0.019 0.000 0.754 139 E CB 1.471 31.230 29.700 0.097 0.000 1.207 139 E HN 0.472 nan 8.360 nan 0.000 0.426 140 Q N 3.347 123.048 119.800 -0.166 0.000 2.369 140 Q HA 0.143 4.485 4.340 0.003 0.000 0.247 140 Q C 0.396 176.236 176.000 -0.268 0.000 1.083 140 Q CA 0.060 55.739 55.803 -0.206 0.000 0.905 140 Q CB 0.990 29.623 28.738 -0.174 0.000 1.305 140 Q HN 0.519 nan 8.270 nan 0.000 0.465 141 V N 0.594 120.216 119.914 -0.487 0.000 3.306 141 V HA 0.279 4.401 4.120 0.003 0.000 0.264 141 V C 0.511 176.318 176.094 -0.479 0.000 1.149 141 V CA 0.545 62.410 62.300 -0.724 0.000 1.143 141 V CB 0.067 30.828 31.823 -1.769 0.000 0.767 141 V HN 0.477 nan 8.190 nan 0.000 0.476 142 S N -1.574 113.963 115.700 -0.272 0.000 2.535 142 S HA 0.549 5.021 4.470 0.003 0.000 0.272 142 S C -0.148 174.460 174.600 0.014 0.000 1.149 142 S CA -0.201 57.963 58.200 -0.061 0.000 0.888 142 S CB 1.820 65.019 63.200 -0.001 0.000 1.110 142 S HN 0.528 nan 8.310 nan 0.000 0.463 143 H N 2.735 121.767 119.070 -0.064 0.000 2.545 143 H HA 0.436 4.994 4.556 0.003 0.000 0.283 143 H C -0.091 175.091 175.328 -0.243 0.000 0.997 143 H CA 1.032 56.986 56.048 -0.156 0.000 1.269 143 H CB 0.292 29.951 29.762 -0.172 0.000 1.451 143 H HN 0.716 nan 8.280 nan 0.000 0.508 144 H N 1.661 120.703 119.070 -0.047 0.000 2.866 144 H HA 0.288 4.845 4.556 0.003 0.000 0.287 144 H C -2.153 173.154 175.328 -0.034 0.000 1.106 144 H CA -2.037 53.946 56.048 -0.109 0.000 1.396 144 H CB 1.259 30.971 29.762 -0.084 0.000 1.469 144 H HN 0.370 nan 8.280 nan 0.000 0.500 145 P HA 0.212 nan 4.420 nan 0.000 0.278 145 P C -2.888 174.395 177.300 -0.029 0.000 1.266 145 P CA -2.114 60.990 63.100 0.007 0.000 0.807 145 P CB 0.998 32.670 31.700 -0.046 0.000 1.094 146 P HA 0.151 nan 4.420 nan 0.000 0.274 146 P C -0.803 176.483 177.300 -0.022 0.000 1.291 146 P CA 0.266 63.340 63.100 -0.042 0.000 0.815 146 P CB 0.277 31.952 31.700 -0.042 0.000 0.897 147 V N 4.319 124.200 119.914 -0.055 0.000 2.577 147 V HA 0.391 4.512 4.120 0.003 0.000 0.303 147 V C 0.055 176.047 176.094 -0.170 0.000 1.042 147 V CA -0.344 61.914 62.300 -0.070 0.000 0.872 147 V CB 2.374 34.126 31.823 -0.118 0.000 0.998 147 V HN 0.320 nan 8.190 nan 0.000 0.423 148 T N 4.197 118.705 114.554 -0.077 0.000 2.779 148 T HA 0.745 5.097 4.350 0.003 0.000 0.280 148 T C 0.018 174.669 174.700 -0.082 0.000 0.987 148 T CA -0.249 61.794 62.100 -0.094 0.000 0.966 148 T CB 1.574 70.446 68.868 0.007 0.000 0.933 148 T HN 0.936 nan 8.240 nan 0.000 0.442 149 A N 3.485 126.084 122.820 -0.367 0.000 2.325 149 A HA 0.975 5.297 4.320 0.003 0.000 0.333 149 A C -0.789 176.427 177.584 -0.615 0.000 1.155 149 A CA -0.795 50.835 52.037 -0.679 0.000 0.814 149 A CB 0.544 18.747 19.000 -1.328 0.000 1.206 149 A HN 0.854 nan 8.150 nan 0.000 0.482 150 F N -0.740 118.951 119.950 -0.432 0.000 2.713 150 F HA 0.825 5.354 4.527 0.003 0.000 0.311 150 F C -0.586 175.291 175.800 0.128 0.000 1.141 150 F CA -0.786 57.187 58.000 -0.045 0.000 0.939 150 F CB 1.297 40.280 39.000 -0.028 0.000 1.325 150 F HN 0.571 nan 8.300 nan 0.000 0.453 151 S N 1.418 117.249 115.700 0.218 0.000 2.546 151 S HA 0.814 5.286 4.470 0.003 0.000 0.272 151 S C -1.663 172.939 174.600 0.003 0.000 1.140 151 S CA -0.566 57.594 58.200 -0.068 0.000 0.920 151 S CB 1.190 63.904 63.200 -0.811 0.000 1.083 151 S HN 0.702 nan 8.310 nan 0.000 0.476 152 I N 5.340 125.963 120.570 0.089 0.000 2.439 152 I HA 0.519 4.691 4.170 0.003 0.000 0.285 152 I C -1.244 174.981 176.117 0.180 0.000 1.021 152 I CA -0.734 60.577 61.300 0.018 0.000 1.091 152 I CB 1.336 39.324 38.000 -0.021 0.000 1.242 152 I HN 0.648 nan 8.210 nan 0.000 0.439 153 F N 4.319 124.300 119.950 0.052 0.000 2.578 153 F HA 0.561 5.089 4.527 0.003 0.000 0.311 153 F C -0.890 174.979 175.800 0.116 0.000 1.094 153 F CA -0.870 57.185 58.000 0.093 0.000 0.923 153 F CB 1.368 40.389 39.000 0.035 0.000 1.230 153 F HN 0.278 nan 8.300 nan 0.000 0.450 154 N N 2.768 121.627 118.700 0.265 0.000 2.524 154 N HA 0.169 4.910 4.740 0.003 0.000 0.261 154 N C -0.484 175.126 175.510 0.167 0.000 0.998 154 N CA -0.258 52.890 53.050 0.164 0.000 0.915 154 N CB 1.203 39.735 38.487 0.075 0.000 1.187 154 N HN 0.793 nan 8.380 nan 0.000 0.507 155 D N 2.541 123.076 120.400 0.226 0.000 2.144 155 D HA -0.138 4.504 4.640 0.003 0.000 0.200 155 D C 1.547 177.906 176.300 0.098 0.000 0.978 155 D CA 1.015 55.117 54.000 0.171 0.000 0.833 155 D CB 0.429 41.348 40.800 0.199 0.000 0.961 155 D HN 0.614 nan 8.370 nan 0.000 0.470 156 K N 0.520 120.982 120.400 0.102 0.000 2.063 156 K HA -0.093 4.229 4.320 0.003 0.000 0.208 156 K C 1.090 177.719 176.600 0.048 0.000 1.048 156 K CA 1.074 57.414 56.287 0.087 0.000 0.928 156 K CB 0.175 32.747 32.500 0.120 0.000 0.713 156 K HN 0.010 nan 8.250 nan 0.000 0.442 157 N N 0.719 119.417 118.700 -0.003 0.000 2.203 157 N HA 0.029 4.770 4.740 0.003 0.000 0.207 157 N C -0.836 174.590 175.510 -0.139 0.000 1.130 157 N CA 0.139 53.127 53.050 -0.103 0.000 0.861 157 N CB 0.760 39.093 38.487 -0.257 0.000 1.005 157 N HN 0.133 nan 8.380 nan 0.000 0.507 158 K N 0.448 120.808 120.400 -0.067 0.000 3.148 158 K HA -0.128 4.194 4.320 0.003 0.000 0.267 158 K C -0.943 175.581 176.600 -0.126 0.000 0.996 158 K CA 0.250 56.500 56.287 -0.063 0.000 0.737 158 K CB -1.602 30.865 32.500 -0.055 0.000 1.308 158 K HN -0.037 nan 8.250 nan 0.000 0.470 159 V N 1.696 121.511 119.914 -0.166 0.000 2.409 159 V HA 0.357 4.479 4.120 0.003 0.000 0.291 159 V C 0.081 176.091 176.094 -0.141 0.000 1.020 159 V CA -0.418 61.700 62.300 -0.304 0.000 0.848 159 V CB 1.562 33.022 31.823 -0.605 0.000 0.990 159 V HN 0.324 nan 8.190 nan 0.000 0.430 160 K N 4.809 125.157 120.400 -0.086 0.000 2.498 160 K HA 0.839 5.160 4.320 0.003 0.000 0.254 160 K C -1.845 174.813 176.600 0.097 0.000 0.933 160 K CA -0.930 55.419 56.287 0.104 0.000 0.806 160 K CB 2.913 35.497 32.500 0.141 0.000 1.301 160 K HN 0.434 nan 8.250 nan 0.000 0.432 161 L N 1.995 123.341 121.223 0.205 0.000 2.386 161 L HA 0.427 4.768 4.340 0.003 0.000 0.271 161 L C -1.522 175.390 176.870 0.069 0.000 0.993 161 L CA 0.058 54.989 54.840 0.151 0.000 0.819 161 L CB 2.162 44.389 42.059 0.279 0.000 1.294 161 L HN 0.920 nan 8.230 nan 0.000 0.414 162 Q N 3.419 123.196 119.800 -0.038 0.000 2.377 162 Q HA 0.897 5.238 4.340 0.003 0.000 0.279 162 Q C -1.179 174.582 176.000 -0.398 0.000 1.049 162 Q CA -0.553 55.148 55.803 -0.170 0.000 0.825 162 Q CB 2.455 31.216 28.738 0.039 0.000 1.401 162 Q HN 0.885 nan 8.270 nan 0.000 0.404 163 G N 0.954 109.229 108.800 -0.876 0.000 2.428 163 G HA2 0.516 4.478 3.960 0.003 0.000 0.304 163 G HA3 0.516 4.478 3.960 0.003 0.000 0.304 163 G C -2.197 172.135 174.900 -0.946 0.000 1.303 163 G CA -0.205 44.382 45.100 -0.856 0.000 0.825 163 G HN 1.022 nan 8.290 nan 0.000 0.484 164 Y N -1.057 118.923 120.300 -0.534 0.000 2.581 164 Y HA 0.798 5.349 4.550 0.002 0.000 0.337 164 Y C -1.171 174.777 175.900 0.079 0.000 1.108 164 Y CA -1.305 56.664 58.100 -0.218 0.000 1.033 164 Y CB 1.514 39.866 38.460 -0.180 0.000 1.318 164 Y HN 0.729 nan 8.280 nan 0.000 0.459 165 N N 1.913 120.757 118.700 0.239 0.000 2.240 165 N HA 0.457 5.198 4.740 0.003 0.000 0.302 165 N C -2.057 173.589 175.510 0.227 0.000 1.106 165 N CA -0.649 52.519 53.050 0.198 0.000 0.778 165 N CB 2.304 40.951 38.487 0.266 0.000 1.431 165 N HN 0.843 nan 8.380 nan 0.000 0.479 166 Q N 3.756 123.702 119.800 0.244 0.000 2.268 166 Q HA 0.393 4.735 4.340 0.003 0.000 0.266 166 Q C -1.581 174.597 176.000 0.296 0.000 1.006 166 Q CA -0.698 55.243 55.803 0.230 0.000 0.824 166 Q CB 1.539 30.420 28.738 0.238 0.000 1.306 166 Q HN 0.708 nan 8.270 nan 0.000 0.424 167 I N -0.511 120.170 120.570 0.185 0.000 2.846 167 I HA 0.697 4.868 4.170 0.003 0.000 0.307 167 I C -1.359 174.847 176.117 0.149 0.000 1.053 167 I CA -0.993 60.427 61.300 0.201 0.000 1.050 167 I CB 2.423 40.484 38.000 0.101 0.000 1.239 167 I HN 0.465 nan 8.210 nan 0.000 0.439 168 K N 3.541 124.044 120.400 0.171 0.000 2.640 168 K HA 0.698 5.019 4.320 0.003 0.000 0.245 168 K C -1.118 175.495 176.600 0.022 0.000 0.962 168 K CA -0.462 55.891 56.287 0.110 0.000 0.896 168 K CB 2.039 34.672 32.500 0.221 0.000 1.147 168 K HN 0.848 nan 8.250 nan 0.000 0.445 169 A N 1.759 124.550 122.820 -0.048 0.000 2.295 169 A HA 0.819 5.141 4.320 0.003 0.000 0.318 169 A C -0.481 177.012 177.584 -0.152 0.000 1.134 169 A CA -0.413 51.538 52.037 -0.142 0.000 0.827 169 A CB 1.008 19.888 19.000 -0.200 0.000 1.136 169 A HN 0.682 nan 8.150 nan 0.000 0.493 170 S N -0.055 115.505 115.700 -0.232 0.000 2.567 170 S HA 0.721 5.192 4.470 0.003 0.000 0.270 170 S C -1.042 173.392 174.600 -0.277 0.000 1.152 170 S CA -0.690 57.402 58.200 -0.179 0.000 0.835 170 S CB 0.387 63.565 63.200 -0.037 0.000 1.115 170 S HN 0.494 nan 8.310 nan 0.000 0.459 171 F N 1.405 121.351 119.950 -0.006 0.000 2.377 171 F HA 0.592 5.120 4.527 0.003 0.000 0.328 171 F C 1.327 177.128 175.800 0.002 0.000 1.094 171 F CA -0.180 57.817 58.000 -0.006 0.000 1.093 171 F CB 1.796 40.794 39.000 -0.003 0.000 1.214 171 F HN 0.628 nan 8.300 nan 0.000 0.518 172 T N 1.364 116.051 114.554 0.222 0.000 2.902 172 T HA 0.179 4.530 4.350 0.003 0.000 0.280 172 T C 1.155 175.932 174.700 0.128 0.000 0.992 172 T CA -0.790 61.391 62.100 0.134 0.000 1.015 172 T CB 1.405 70.338 68.868 0.108 0.000 1.044 172 T HN 0.512 nan 8.240 nan 0.000 0.520 173 K N 0.937 121.388 120.400 0.086 0.000 2.097 173 K HA -0.096 4.226 4.320 0.003 0.000 0.206 173 K C 2.295 178.930 176.600 0.058 0.000 1.049 173 K CA 1.529 57.853 56.287 0.061 0.000 0.933 173 K CB -0.144 32.384 32.500 0.047 0.000 0.717 173 K HN 0.599 nan 8.250 nan 0.000 0.442 174 S N 0.830 116.574 115.700 0.073 0.000 2.607 174 S HA 0.068 4.539 4.470 0.003 0.000 0.224 174 S C 0.743 175.395 174.600 0.087 0.000 0.969 174 S CA 0.128 58.373 58.200 0.075 0.000 0.927 174 S CB -0.528 62.725 63.200 0.088 0.000 0.772 174 S HN 0.357 nan 8.310 nan 0.000 0.533 175 L N -0.222 121.064 121.223 0.105 0.000 3.754 175 L HA -0.159 4.182 4.340 0.003 0.000 0.410 175 L C -0.056 176.942 176.870 0.214 0.000 1.230 175 L CA 0.194 55.114 54.840 0.134 0.000 0.901 175 L CB -2.211 39.865 42.059 0.029 0.000 1.982 175 L HN 0.530 nan 8.230 nan 0.000 0.822 176 M N -0.455 119.263 119.600 0.198 0.000 2.613 176 M HA 0.605 5.086 4.480 0.003 0.000 0.301 176 M C 0.018 176.366 176.300 0.081 0.000 1.205 176 M CA -0.674 54.697 55.300 0.118 0.000 0.950 176 M CB 2.070 34.731 32.600 0.103 0.000 1.585 176 M HN 0.072 nan 8.290 nan 0.000 0.490 177 L N 1.040 122.214 121.223 -0.081 0.000 2.275 177 L HA 0.417 4.759 4.340 0.003 0.000 0.288 177 L C -0.833 175.897 176.870 -0.233 0.000 1.046 177 L CA -0.086 54.590 54.840 -0.274 0.000 0.805 177 L CB 1.590 43.459 42.059 -0.316 0.000 1.193 177 L HN 0.772 nan 8.230 nan 0.000 0.426 178 T N 4.164 118.569 114.554 -0.248 0.000 2.788 178 T HA 0.389 4.740 4.350 0.003 0.000 0.296 178 T C -0.390 174.154 174.700 -0.260 0.000 1.009 178 T CA -0.295 61.682 62.100 -0.205 0.000 0.949 178 T CB 1.187 69.992 68.868 -0.105 0.000 0.946 178 T HN 0.256 nan 8.240 nan 0.000 0.453 179 V N 4.634 124.313 119.914 -0.392 0.000 2.370 179 V HA 0.479 4.600 4.120 0.003 0.000 0.283 179 V C 0.265 176.235 176.094 -0.206 0.000 1.023 179 V CA -0.951 61.129 62.300 -0.366 0.000 0.857 179 V CB 1.508 32.924 31.823 -0.678 0.000 0.985 179 V HN 0.664 nan 8.190 nan 0.000 0.443 180 K N 3.859 124.225 120.400 -0.057 0.000 2.159 180 K HA 0.525 4.846 4.320 0.003 0.000 0.266 180 K C -0.588 176.031 176.600 0.032 0.000 0.975 180 K CA -0.558 55.708 56.287 -0.035 0.000 0.865 180 K CB 1.292 33.783 32.500 -0.016 0.000 1.087 180 K HN 0.733 nan 8.250 nan 0.000 0.446 181 Q N 2.635 122.394 119.800 -0.068 0.000 2.306 181 Q HA 0.410 4.752 4.340 0.003 0.000 0.265 181 Q C -1.243 174.647 176.000 -0.184 0.000 1.022 181 Q CA -0.755 55.071 55.803 0.038 0.000 0.853 181 Q CB 1.505 30.314 28.738 0.119 0.000 1.327 181 Q HN 0.398 nan 8.270 nan 0.000 0.449 182 F N -0.283 119.735 119.950 0.114 0.000 2.577 182 F HA 0.770 5.298 4.527 0.002 0.000 0.318 182 F C 0.631 176.459 175.800 0.046 0.000 1.065 182 F CA -0.253 57.823 58.000 0.127 0.000 0.929 182 F CB 2.366 41.467 39.000 0.167 0.000 1.237 182 F HN 0.715 nan 8.300 nan 0.000 0.468 183 G N 1.116 110.011 108.800 0.158 0.000 2.479 183 G HA2 0.322 4.283 3.960 0.003 0.000 0.686 183 G HA3 0.322 4.283 3.960 0.003 0.000 0.686 183 G C -1.800 172.973 174.900 -0.210 0.000 1.295 183 G CA -0.673 44.171 45.100 -0.427 0.000 0.922 183 G HN 1.397 nan 8.290 nan 0.000 0.582 184 H N -2.476 116.336 119.070 -0.430 0.000 2.933 184 H HA 0.867 5.425 4.556 0.003 0.000 0.310 184 H C -1.104 174.100 175.328 -0.207 0.000 1.351 184 H CA -0.122 55.828 56.048 -0.164 0.000 1.137 184 H CB 1.481 31.189 29.762 -0.090 0.000 1.853 184 H HN 0.844 nan 8.280 nan 0.000 0.539 185 T N 1.747 116.325 114.554 0.040 0.000 2.909 185 T HA 0.447 4.798 4.350 0.003 0.000 0.299 185 T C -0.272 174.472 174.700 0.074 0.000 1.073 185 T CA -0.816 61.225 62.100 -0.099 0.000 0.999 185 T CB 1.554 70.224 68.868 -0.329 0.000 1.098 185 T HN 0.403 nan 8.240 nan 0.000 0.477 186 M N 3.265 122.889 119.600 0.041 0.000 2.190 186 M HA 0.459 4.941 4.480 0.003 0.000 0.312 186 M C -1.362 174.990 176.300 0.086 0.000 0.990 186 M CA -0.872 54.493 55.300 0.108 0.000 0.927 186 M CB 1.829 34.499 32.600 0.115 0.000 1.571 186 M HN 0.390 nan 8.290 nan 0.000 0.427 187 L N 4.345 125.641 121.223 0.123 0.000 2.296 187 L HA 0.513 4.854 4.340 0.003 0.000 0.286 187 L C -1.016 175.898 176.870 0.072 0.000 1.023 187 L CA 0.248 55.117 54.840 0.049 0.000 0.812 187 L CB 0.897 42.941 42.059 -0.026 0.000 1.223 187 L HN 0.497 nan 8.230 nan 0.000 0.421 188 D N 6.555 126.952 120.400 -0.006 0.000 2.381 188 D HA 0.363 5.004 4.640 0.003 0.000 0.235 188 D C -0.621 175.624 176.300 -0.091 0.000 1.068 188 D CA -0.109 53.889 54.000 -0.003 0.000 0.832 188 D CB 2.122 42.922 40.800 -0.001 0.000 1.101 188 D HN 0.337 nan 8.370 nan 0.000 0.515 189 I N 3.427 123.964 120.570 -0.056 0.000 2.388 189 I HA 0.135 4.306 4.170 0.003 0.000 0.281 189 I C 1.120 177.184 176.117 -0.088 0.000 1.046 189 I CA -0.318 60.897 61.300 -0.142 0.000 1.187 189 I CB 0.263 38.185 38.000 -0.129 0.000 1.351 189 I HN 0.394 nan 8.210 nan 0.000 0.472 190 K N 3.190 123.528 120.400 -0.104 0.000 1.699 190 K HA -0.259 4.063 4.320 0.003 0.000 0.127 190 K C 0.211 176.785 176.600 -0.044 0.000 1.157 190 K CA 1.865 58.109 56.287 -0.070 0.000 0.341 190 K CB -0.563 31.895 32.500 -0.070 0.000 0.645 190 K HN 0.504 nan 8.250 nan 0.000 0.848 191 D N 1.857 122.235 120.400 -0.036 0.000 2.340 191 D HA 0.023 4.664 4.640 0.003 0.000 0.220 191 D C 0.139 176.417 176.300 -0.036 0.000 1.039 191 D CA 0.474 54.455 54.000 -0.031 0.000 0.866 191 D CB 0.144 40.926 40.800 -0.029 0.000 0.913 191 D HN 0.251 nan 8.370 nan 0.000 0.523 192 E N 0.310 120.494 120.200 -0.028 0.000 2.231 192 E HA 0.328 4.679 4.350 0.003 0.000 0.277 192 E C -0.794 175.787 176.600 -0.032 0.000 0.999 192 E CA -0.313 56.060 56.400 -0.046 0.000 0.827 192 E CB 1.112 30.814 29.700 0.004 0.000 1.101 192 E HN -0.231 nan 8.360 nan 0.000 0.393 193 S N 2.045 117.648 115.700 -0.162 0.000 2.536 193 S HA 0.546 5.017 4.470 0.003 0.000 0.298 193 S C -1.602 172.813 174.600 -0.308 0.000 1.083 193 S CA -0.544 57.598 58.200 -0.097 0.000 0.995 193 S CB 0.666 63.833 63.200 -0.056 0.000 1.058 193 S HN 0.375 nan 8.310 nan 0.000 0.488 194 Y N 1.161 121.467 120.300 0.010 0.000 2.421 194 Y HA 0.539 5.091 4.550 0.003 0.000 0.339 194 Y C -0.686 175.255 175.900 0.069 0.000 0.996 194 Y CA -0.953 57.171 58.100 0.040 0.000 1.046 194 Y CB 1.297 39.791 38.460 0.056 0.000 1.226 194 Y HN 0.489 nan 8.280 nan 0.000 0.445 195 L N 4.575 125.915 121.223 0.194 0.000 2.272 195 L HA 0.811 5.153 4.340 0.003 0.000 0.289 195 L C -1.343 175.639 176.870 0.186 0.000 1.032 195 L CA -0.630 54.316 54.840 0.176 0.000 0.810 195 L CB 0.922 43.047 42.059 0.109 0.000 1.205 195 L HN 0.415 nan 8.230 nan 0.000 0.422 196 V N 3.652 123.684 119.914 0.196 0.000 2.495 196 V HA 0.605 4.726 4.120 0.003 0.000 0.298 196 V C 0.021 176.227 176.094 0.187 0.000 1.031 196 V CA -0.339 62.045 62.300 0.141 0.000 0.871 196 V CB 1.869 33.806 31.823 0.191 0.000 0.988 196 V HN 0.872 nan 8.190 nan 0.000 0.432 197 T N 3.477 118.125 114.554 0.157 0.000 2.770 197 T HA 0.573 4.924 4.350 0.003 0.000 0.283 197 T C -2.451 172.389 174.700 0.234 0.000 0.988 197 T CA -2.150 60.089 62.100 0.232 0.000 0.957 197 T CB 1.903 70.937 68.868 0.277 0.000 0.930 197 T HN 0.484 nan 8.240 nan 0.000 0.443 198 P HA 0.232 nan 4.420 nan 0.000 0.270 198 P C -2.549 174.877 177.300 0.210 0.000 1.223 198 P CA -1.515 61.794 63.100 0.348 0.000 0.785 198 P CB -0.453 31.470 31.700 0.371 0.000 0.923 199 P HA 0.025 nan 4.420 nan 0.000 0.265 199 P C -1.690 175.602 177.300 -0.013 0.000 1.193 199 P CA -1.051 62.033 63.100 -0.026 0.000 0.765 199 P CB -0.384 31.005 31.700 -0.519 0.000 0.823 200 P HA -0.030 nan 4.420 nan 0.000 0.220 200 P C 0.405 177.671 177.300 -0.057 0.000 1.148 200 P CA 1.314 64.395 63.100 -0.031 0.000 0.803 200 P CB 0.599 32.290 31.700 -0.015 0.000 0.782 201 L N -0.872 120.318 121.223 -0.055 0.000 2.393 201 L HA 0.488 4.830 4.340 0.003 0.000 0.260 201 L C -0.732 176.104 176.870 -0.057 0.000 1.002 201 L CA -1.022 53.783 54.840 -0.057 0.000 0.818 201 L CB 2.366 44.398 42.059 -0.044 0.000 1.369 201 L HN 0.069 nan 8.230 nan 0.000 0.412 202 H N 1.171 120.153 119.070 -0.146 0.000 3.087 202 H HA 0.616 5.174 4.556 0.003 0.000 0.348 202 H C -1.915 173.365 175.328 -0.079 0.000 1.092 202 H CA -0.685 55.250 56.048 -0.189 0.000 1.285 202 H CB 1.085 30.649 29.762 -0.330 0.000 1.875 202 H HN 0.381 nan 8.280 nan 0.000 0.512 203 I N 3.121 123.713 120.570 0.036 0.000 2.433 203 I HA 0.329 4.501 4.170 0.003 0.000 0.292 203 I C -0.316 175.804 176.117 0.006 0.000 1.001 203 I CA -0.701 60.599 61.300 -0.001 0.000 1.119 203 I CB 2.004 40.059 38.000 0.093 0.000 1.289 203 I HN 0.642 nan 8.210 nan 0.000 0.438 204 E N 3.059 123.176 120.200 -0.138 0.000 2.212 204 E HA 0.351 4.702 4.350 0.003 0.000 0.270 204 E C 0.717 176.961 176.600 -0.592 0.000 0.956 204 E CA -0.584 55.643 56.400 -0.289 0.000 0.825 204 E CB 2.105 31.730 29.700 -0.126 0.000 1.167 204 E HN 0.789 nan 8.360 nan 0.000 0.400 205 G N 1.760 109.983 108.800 -0.962 0.000 2.404 205 G HA2 -0.156 3.805 3.960 0.003 0.000 0.215 205 G HA3 -0.156 3.805 3.960 0.003 0.000 0.215 205 G C 1.096 175.836 174.900 -0.267 0.000 1.174 205 G CA 1.125 45.681 45.100 -0.907 0.000 0.780 205 G HN 0.738 nan 8.290 nan 0.000 0.537 206 I N -1.140 119.335 120.570 -0.158 0.000 4.781 206 I HA -0.255 3.917 4.170 0.003 0.000 0.042 206 I C 0.454 176.575 176.117 0.006 0.000 0.631 206 I CA 0.937 62.224 61.300 -0.021 0.000 0.598 206 I CB -1.026 37.017 38.000 0.072 0.000 0.578 206 I HN 0.046 nan 8.210 nan 0.000 0.154 207 L N 3.527 124.763 121.223 0.021 0.000 2.500 207 L HA 0.085 4.426 4.340 0.003 0.000 0.272 207 L C 0.364 177.259 176.870 0.041 0.000 1.149 207 L CA -0.285 54.576 54.840 0.036 0.000 0.897 207 L CB 0.439 42.528 42.059 0.050 0.000 1.178 207 L HN 0.096 nan 8.230 nan 0.000 0.473 208 V N 4.597 124.532 119.914 0.035 0.000 2.278 208 V HA -0.058 4.063 4.120 0.003 0.000 0.235 208 V C 1.171 177.294 176.094 0.049 0.000 1.281 208 V CA 1.071 63.394 62.300 0.038 0.000 1.351 208 V CB -0.490 31.351 31.823 0.029 0.000 1.411 208 V HN 0.983 nan 8.190 nan 0.000 0.491 209 A N 3.013 125.877 122.820 0.073 0.000 2.427 209 A HA 0.510 4.832 4.320 0.003 0.000 0.225 209 A C 0.756 178.396 177.584 0.092 0.000 1.257 209 A CA 0.589 52.672 52.037 0.076 0.000 0.985 209 A CB 0.679 19.732 19.000 0.088 0.000 1.136 209 A HN 1.267 nan 8.150 nan 0.000 0.538 210 S N -0.528 115.246 115.700 0.123 0.000 3.843 210 S HA 0.092 4.564 4.470 0.003 0.000 0.102 210 S C -3.228 171.497 174.600 0.207 0.000 0.854 210 S CA -0.604 57.682 58.200 0.144 0.000 0.817 210 S CB -1.431 61.855 63.200 0.143 0.000 1.195 210 S HN 0.137 nan 8.310 nan 0.000 0.694 211 P HA 0.097 nan 4.420 nan 0.000 0.227 211 P C -0.161 177.197 177.300 0.097 0.000 1.036 211 P CA 0.635 63.765 63.100 0.049 0.000 1.080 211 P CB -1.271 30.445 31.700 0.027 0.000 1.046 212 F N 2.412 122.386 119.950 0.040 0.000 2.538 212 F HA 0.754 5.282 4.527 0.003 0.000 0.325 212 F C -1.028 174.819 175.800 0.078 0.000 1.066 212 F CA -1.587 56.440 58.000 0.044 0.000 0.946 212 F CB 1.285 40.303 39.000 0.030 0.000 1.199 212 F HN -0.039 nan 8.300 nan 0.000 0.473 213 V N 1.513 121.606 119.914 0.297 0.000 2.876 213 V HA 0.671 4.792 4.120 0.003 0.000 0.312 213 V C -1.160 175.188 176.094 0.423 0.000 1.085 213 V CA -0.542 61.913 62.300 0.259 0.000 0.945 213 V CB 1.662 33.637 31.823 0.253 0.000 1.017 213 V HN 0.862 nan 8.190 nan 0.000 0.428 214 E N 2.077 122.487 120.200 0.351 0.000 2.343 214 E HA 0.691 5.043 4.350 0.003 0.000 0.278 214 E C -1.756 174.905 176.600 0.101 0.000 0.910 214 E CA -0.434 56.154 56.400 0.314 0.000 0.757 214 E CB 1.931 31.821 29.700 0.318 0.000 1.218 214 E HN 0.604 nan 8.360 nan 0.000 0.435 215 L N 1.998 123.221 121.223 -0.001 0.000 2.334 215 L HA 0.681 5.023 4.340 0.003 0.000 0.272 215 L C -0.042 176.784 176.870 -0.073 0.000 1.020 215 L CA -0.795 53.836 54.840 -0.349 0.000 0.812 215 L CB 1.791 43.173 42.059 -1.127 0.000 1.264 215 L HN 0.548 nan 8.230 nan 0.000 0.439 216 E N 0.333 120.486 120.200 -0.077 0.000 2.331 216 E HA 0.614 4.965 4.350 0.003 0.000 0.275 216 E C -0.497 176.172 176.600 0.115 0.000 0.895 216 E CA -0.055 56.397 56.400 0.086 0.000 0.753 216 E CB 2.305 32.039 29.700 0.056 0.000 1.216 216 E HN 0.786 nan 8.360 nan 0.000 0.434 217 G N 2.601 111.503 108.800 0.171 0.000 2.526 217 G HA2 -0.139 3.823 3.960 0.003 0.000 0.250 217 G HA3 -0.139 3.823 3.960 0.003 0.000 0.250 217 G C -1.267 173.730 174.900 0.161 0.000 1.289 217 G CA -0.554 44.625 45.100 0.132 0.000 0.947 217 G HN 0.486 nan 8.290 nan 0.000 0.517 218 K N -0.226 120.198 120.400 0.040 0.000 2.259 218 K HA 0.725 5.047 4.320 0.003 0.000 0.252 218 K C -0.574 175.889 176.600 -0.228 0.000 0.936 218 K CA -0.605 55.588 56.287 -0.157 0.000 0.810 218 K CB 2.062 34.360 32.500 -0.336 0.000 1.143 218 K HN 0.444 nan 8.250 nan 0.000 0.427 219 S N 1.241 116.775 115.700 -0.276 0.000 2.503 219 S HA 0.564 5.035 4.470 0.003 0.000 0.301 219 S C -1.407 172.931 174.600 -0.437 0.000 1.087 219 S CA -0.666 57.437 58.200 -0.162 0.000 1.042 219 S CB 0.520 63.854 63.200 0.224 0.000 1.043 219 S HN 0.370 nan 8.310 nan 0.000 0.489 220 Y N 0.977 121.268 120.300 -0.015 0.000 2.570 220 Y HA 0.644 5.195 4.550 0.003 0.000 0.345 220 Y C -0.066 175.789 175.900 -0.075 0.000 1.014 220 Y CA -1.002 57.085 58.100 -0.022 0.000 1.063 220 Y CB 1.261 39.729 38.460 0.014 0.000 1.272 220 Y HN 0.413 nan 8.280 nan 0.000 0.477 221 I N 2.497 123.160 120.570 0.156 0.000 2.583 221 I HA 0.184 4.356 4.170 0.003 0.000 0.276 221 I C -1.074 175.156 176.117 0.189 0.000 1.089 221 I CA -0.596 60.786 61.300 0.137 0.000 1.103 221 I CB 1.387 39.455 38.000 0.114 0.000 1.209 221 I HN 0.477 nan 8.210 nan 0.000 0.484 222 Q N 4.208 124.093 119.800 0.142 0.000 2.296 222 Q HA 0.391 4.732 4.340 0.003 0.000 0.257 222 Q C -0.496 175.506 176.000 0.003 0.000 0.942 222 Q CA 0.182 56.021 55.803 0.061 0.000 0.939 222 Q CB 1.627 30.357 28.738 -0.013 0.000 1.198 222 Q HN 0.586 nan 8.270 nan 0.000 0.429 223 S N 1.811 117.460 115.700 -0.084 0.000 2.651 223 S HA 0.372 4.843 4.470 0.003 0.000 0.291 223 S C 0.703 175.134 174.600 -0.283 0.000 1.141 223 S CA -0.029 57.942 58.200 -0.381 0.000 1.027 223 S CB 0.836 63.714 63.200 -0.537 0.000 1.043 223 S HN 0.786 nan 8.310 nan 0.000 0.530 224 S N 1.462 116.955 115.700 -0.344 0.000 2.515 224 S HA -0.084 4.388 4.470 0.003 0.000 0.231 224 S C 1.580 176.079 174.600 -0.168 0.000 0.987 224 S CA 1.152 59.228 58.200 -0.207 0.000 0.936 224 S CB -0.940 62.150 63.200 -0.183 0.000 0.766 224 S HN 0.898 nan 8.310 nan 0.000 0.528 225 T N -2.861 111.575 114.554 -0.198 0.000 3.113 225 T HA 0.464 4.816 4.350 0.003 0.000 0.256 225 T C 1.683 176.337 174.700 -0.077 0.000 1.131 225 T CA 0.831 62.858 62.100 -0.121 0.000 1.074 225 T CB -0.322 68.481 68.868 -0.108 0.000 0.944 225 T HN 1.027 nan 8.240 nan 0.000 0.516 226 G N 1.137 109.888 108.800 -0.081 0.000 2.254 226 G HA2 -0.192 3.770 3.960 0.003 0.000 0.225 226 G HA3 -0.192 3.770 3.960 0.003 0.000 0.225 226 G C -0.002 174.894 174.900 -0.007 0.000 1.003 226 G CA -0.109 44.965 45.100 -0.043 0.000 0.622 226 G HN 0.609 nan 8.290 nan 0.000 0.507 227 L N 0.979 122.205 121.223 0.005 0.000 2.453 227 L HA 0.577 4.918 4.340 0.003 0.000 0.272 227 L C 0.345 177.270 176.870 0.092 0.000 1.182 227 L CA -0.386 54.495 54.840 0.067 0.000 0.858 227 L CB 1.015 43.126 42.059 0.088 0.000 1.120 227 L HN 0.330 nan 8.230 nan 0.000 0.474 228 L N 4.132 125.446 121.223 0.152 0.000 2.408 228 L HA 0.547 4.889 4.340 0.003 0.000 0.268 228 L C -1.036 175.983 176.870 0.248 0.000 0.986 228 L CA -0.171 54.780 54.840 0.186 0.000 0.820 228 L CB 1.841 44.001 42.059 0.169 0.000 1.303 228 L HN 0.693 nan 8.230 nan 0.000 0.411 229 C N 4.902 124.338 119.300 0.226 0.000 2.408 229 C HA 0.868 5.330 4.460 0.003 0.000 0.321 229 C C -0.778 174.332 174.990 0.201 0.000 1.245 229 C CA -0.415 58.716 59.018 0.187 0.000 1.523 229 C CB 0.977 28.798 27.740 0.135 0.000 2.178 229 C HN 0.652 nan 8.230 nan 0.000 0.488 230 V N 7.484 127.511 119.914 0.187 0.000 2.378 230 V HA 0.480 4.602 4.120 0.003 0.000 0.288 230 V C -0.477 175.599 176.094 -0.030 0.000 1.016 230 V CA -0.273 62.085 62.300 0.095 0.000 0.840 230 V CB 1.192 33.156 31.823 0.235 0.000 0.994 230 V HN 0.702 nan 8.190 nan 0.000 0.431 231 I N 4.198 124.667 120.570 -0.167 0.000 2.339 231 I HA 0.409 4.581 4.170 0.003 0.000 0.290 231 I C 0.313 176.153 176.117 -0.461 0.000 0.994 231 I CA -0.061 61.090 61.300 -0.248 0.000 1.191 231 I CB 1.352 39.209 38.000 -0.240 0.000 1.343 231 I HN 0.554 nan 8.210 nan 0.000 0.458 232 E N 5.949 125.922 120.200 -0.379 0.000 2.133 232 E HA 0.481 4.833 4.350 0.003 0.000 0.274 232 E C -1.278 175.113 176.600 -0.347 0.000 0.930 232 E CA -0.525 55.688 56.400 -0.311 0.000 0.770 232 E CB 1.451 31.090 29.700 -0.102 0.000 1.104 232 E HN 0.298 nan 8.360 nan 0.000 0.403 233 F N 0.483 120.485 119.950 0.086 0.000 2.458 233 F HA 0.270 4.799 4.527 0.003 0.000 0.330 233 F C 1.042 176.895 175.800 0.088 0.000 1.082 233 F CA -0.742 57.333 58.000 0.124 0.000 0.995 233 F CB 1.760 40.790 39.000 0.049 0.000 1.170 233 F HN 0.223 nan 8.300 nan 0.000 0.478 234 S N 1.543 117.410 115.700 0.277 0.000 2.457 234 S HA 0.420 4.891 4.470 0.003 0.000 0.237 234 S C 0.517 175.201 174.600 0.139 0.000 1.213 234 S CA -0.287 58.010 58.200 0.162 0.000 1.218 234 S CB -0.133 63.130 63.200 0.105 0.000 0.922 234 S HN 1.150 nan 8.310 nan 0.000 0.488 240 D N 1.652 122.064 120.400 0.020 0.000 2.481 240 D HA 0.684 5.325 4.640 0.003 0.000 0.246 240 D C 0.448 176.757 176.300 0.015 0.000 1.109 240 D CA 1.111 55.117 54.000 0.010 0.000 0.845 240 D CB 1.718 42.531 40.800 0.020 0.000 1.160 240 D HN 0.638 nan 8.370 nan 0.000 0.534 241 G N 1.728 110.525 108.800 -0.004 0.000 2.612 241 G HA2 -0.155 3.807 3.960 0.003 0.000 0.686 241 G HA3 -0.155 3.807 3.960 0.003 0.000 0.686 241 G C -0.580 174.313 174.900 -0.012 0.000 1.274 241 G CA -1.195 43.903 45.100 -0.004 0.000 0.849 241 G HN 0.505 nan 8.290 nan 0.000 0.595 242 K N 0.572 120.960 120.400 -0.020 0.000 2.572 242 K HA -0.068 4.254 4.320 0.003 0.000 0.273 242 K C 0.830 177.411 176.600 -0.032 0.000 0.990 242 K CA 1.002 57.269 56.287 -0.035 0.000 1.097 242 K CB 0.247 32.723 32.500 -0.040 0.000 0.819 242 K HN 0.525 nan 8.250 nan 0.000 0.482 243 K N 3.068 123.428 120.400 -0.067 0.000 2.448 243 K HA -0.047 4.274 4.320 0.003 0.000 0.278 243 K C 0.076 176.599 176.600 -0.129 0.000 1.009 243 K CA -0.146 56.089 56.287 -0.087 0.000 0.995 243 K CB 0.213 32.643 32.500 -0.117 0.000 0.917 243 K HN 0.568 nan 8.250 nan 0.000 0.481 244 N N 0.574 119.209 118.700 -0.108 0.000 2.716 244 N HA -0.189 4.553 4.740 0.003 0.000 0.250 244 N C -0.489 174.914 175.510 -0.178 0.000 1.033 244 N CA 1.315 54.164 53.050 -0.335 0.000 0.727 244 N CB -1.456 36.333 38.487 -1.163 0.000 0.950 244 N HN 0.735 nan 8.380 nan 0.000 0.541 245 S N -0.480 115.317 115.700 0.161 0.000 2.687 245 S HA 0.857 5.328 4.470 0.003 0.000 0.283 245 S C -0.109 174.797 174.600 0.509 0.000 1.170 245 S CA -0.694 57.638 58.200 0.220 0.000 1.008 245 S CB 2.035 65.272 63.200 0.062 0.000 1.026 245 S HN 0.424 nan 8.310 nan 0.000 0.541 246 F N -1.775 118.284 119.950 0.181 0.000 2.713 246 F HA 0.807 5.335 4.527 0.003 0.000 0.311 246 F C -1.269 174.513 175.800 -0.029 0.000 1.141 246 F CA -1.127 56.905 58.000 0.053 0.000 0.939 246 F CB 1.394 40.417 39.000 0.038 0.000 1.325 246 F HN 0.750 nan 8.300 nan 0.000 0.453 247 K N 1.720 122.086 120.400 -0.057 0.000 2.535 247 K HA 0.843 5.165 4.320 0.003 0.000 0.250 247 K C -1.806 174.802 176.600 0.014 0.000 0.948 247 K CA -0.742 55.457 56.287 -0.146 0.000 0.796 247 K CB 2.153 34.590 32.500 -0.106 0.000 1.216 247 K HN 1.121 nan 8.250 nan 0.000 0.432 248 A N 4.042 126.876 122.820 0.024 0.000 2.386 248 A HA 0.742 5.063 4.320 0.003 0.000 0.311 248 A C -1.119 176.439 177.584 -0.044 0.000 1.068 248 A CA -0.842 51.224 52.037 0.048 0.000 0.743 248 A CB 1.148 20.244 19.000 0.160 0.000 1.258 248 A HN 0.760 nan 8.150 nan 0.000 0.429 249 R N 1.419 121.882 120.500 -0.062 0.000 2.621 249 R HA 0.604 4.946 4.340 0.003 0.000 0.292 249 R C -1.453 174.677 176.300 -0.283 0.000 0.969 249 R CA -0.560 55.401 56.100 -0.231 0.000 0.887 249 R CB 2.185 32.272 30.300 -0.354 0.000 1.180 249 R HN 0.662 nan 8.270 nan 0.000 0.450 250 I N 3.323 123.709 120.570 -0.306 0.000 2.362 250 I HA 0.344 4.515 4.170 0.003 0.000 0.289 250 I C -0.849 175.103 176.117 -0.276 0.000 0.994 250 I CA -0.692 60.527 61.300 -0.136 0.000 1.158 250 I CB 0.936 38.977 38.000 0.068 0.000 1.315 250 I HN 0.440 nan 8.210 nan 0.000 0.451 251 Y N 4.365 124.717 120.300 0.086 0.000 2.567 251 Y HA 0.320 4.871 4.550 0.003 0.000 0.333 251 Y C 1.176 177.107 175.900 0.053 0.000 1.106 251 Y CA -0.804 57.330 58.100 0.057 0.000 1.157 251 Y CB 1.330 39.816 38.460 0.043 0.000 1.277 251 Y HN 0.415 nan 8.280 nan 0.000 0.490 252 K N 0.066 120.591 120.400 0.208 0.000 2.147 252 K HA -0.126 4.196 4.320 0.003 0.000 0.205 252 K C -0.781 175.875 176.600 0.093 0.000 1.049 252 K CA 1.948 58.305 56.287 0.116 0.000 0.936 252 K CB 0.052 32.601 32.500 0.081 0.000 0.722 252 K HN 0.914 nan 8.250 nan 0.000 0.446 253 D N -4.159 116.302 120.400 0.102 0.000 2.725 253 D HA -0.018 4.624 4.640 0.003 0.000 0.292 253 D C 0.205 176.514 176.300 0.016 0.000 1.288 253 D CA -0.547 53.480 54.000 0.045 0.000 0.784 253 D CB 0.683 41.489 40.800 0.009 0.000 1.308 253 D HN -0.202 nan 8.370 nan 0.000 0.429 254 S N -0.564 115.120 115.700 -0.026 0.000 2.387 254 S HA -0.252 4.220 4.470 0.003 0.000 0.230 254 S C 1.387 175.918 174.600 -0.113 0.000 1.035 254 S CA 1.930 60.086 58.200 -0.074 0.000 1.014 254 S CB -0.425 62.723 63.200 -0.087 0.000 0.836 254 S HN 0.456 nan 8.310 nan 0.000 0.466 255 K N 0.415 120.764 120.400 -0.085 0.000 2.009 255 K HA -0.138 4.184 4.320 0.003 0.000 0.210 255 K C 1.793 178.318 176.600 -0.125 0.000 1.049 255 K CA 1.942 58.176 56.287 -0.089 0.000 0.929 255 K CB -0.443 32.024 32.500 -0.055 0.000 0.714 255 K HN 0.393 nan 8.250 nan 0.000 0.440 256 D N 0.424 120.757 120.400 -0.111 0.000 2.182 256 D HA -0.145 4.497 4.640 0.003 0.000 0.201 256 D C 1.864 177.892 176.300 -0.453 0.000 0.986 256 D CA 1.473 55.396 54.000 -0.128 0.000 0.847 256 D CB -0.223 40.607 40.800 0.050 0.000 0.942 256 D HN 0.205 nan 8.370 nan 0.000 0.467 257 S N 0.052 115.284 115.700 -0.780 0.000 2.488 257 S HA -0.175 4.296 4.470 0.003 0.000 0.246 257 S C 1.651 175.864 174.600 -0.645 0.000 0.992 257 S CA 0.679 58.048 58.200 -1.385 0.000 0.963 257 S CB -0.136 62.638 63.200 -0.709 0.000 0.754 257 S HN 0.049 nan 8.310 nan 0.000 0.519 258 K N 1.371 121.562 120.400 -0.349 0.000 2.155 258 K HA 0.119 4.440 4.320 0.003 0.000 0.203 258 K C 0.550 177.084 176.600 -0.110 0.000 1.052 258 K CA 0.706 56.891 56.287 -0.169 0.000 0.948 258 K CB -0.456 31.978 32.500 -0.111 0.000 0.728 258 K HN 0.582 nan 8.250 nan 0.000 0.448 259 D N 0.833 121.170 120.400 -0.105 0.000 2.453 259 D HA 0.106 4.748 4.640 0.003 0.000 0.238 259 D C 0.199 176.566 176.300 0.112 0.000 1.088 259 D CA -0.103 53.896 54.000 -0.000 0.000 0.854 259 D CB 0.995 41.801 40.800 0.010 0.000 1.076 259 D HN -0.128 nan 8.370 nan 0.000 0.533 260 K N 1.990 122.478 120.400 0.146 0.000 2.218 260 K HA -0.189 4.132 4.320 0.003 0.000 0.205 260 K C 1.557 178.267 176.600 0.184 0.000 1.046 260 K CA 0.924 57.358 56.287 0.245 0.000 0.933 260 K CB 0.249 32.833 32.500 0.139 0.000 0.728 260 K HN 0.510 nan 8.250 nan 0.000 0.454 261 E N 1.310 121.577 120.200 0.112 0.000 2.338 261 E HA -0.145 4.206 4.350 0.003 0.000 0.197 261 E C 0.805 177.448 176.600 0.072 0.000 1.007 261 E CA 0.766 57.204 56.400 0.064 0.000 0.849 261 E CB 0.218 29.941 29.700 0.038 0.000 0.774 261 E HN 0.232 nan 8.360 nan 0.000 0.506 262 K N 0.264 120.754 120.400 0.150 0.000 2.505 262 K HA 0.137 4.458 4.320 0.003 0.000 0.192 262 K C 0.275 176.954 176.600 0.132 0.000 1.025 262 K CA -0.024 56.356 56.287 0.154 0.000 1.086 262 K CB 0.510 33.128 32.500 0.196 0.000 0.840 262 K HN -0.004 nan 8.250 nan 0.000 0.514 263 A N 1.405 124.233 122.820 0.014 0.000 2.522 263 A HA 0.059 4.381 4.320 0.003 0.000 0.256 263 A C 1.104 178.562 177.584 -0.210 0.000 1.086 263 A CA -0.045 51.818 52.037 -0.289 0.000 0.763 263 A CB -0.024 18.781 19.000 -0.326 0.000 1.024 263 A HN 0.280 nan 8.150 nan 0.000 0.502 264 L N 1.652 122.741 121.223 -0.224 0.000 2.109 264 L HA -0.001 4.341 4.340 0.003 0.000 0.207 264 L C -0.053 176.492 176.870 -0.542 0.000 1.086 264 L CA 1.055 55.715 54.840 -0.299 0.000 0.760 264 L CB -0.358 41.599 42.059 -0.169 0.000 0.910 264 L HN 0.747 nan 8.230 nan 0.000 0.437 265 Y N -1.865 118.351 120.300 -0.140 0.000 2.562 265 Y HA 0.406 4.958 4.550 0.003 0.000 0.345 265 Y C -0.362 175.430 175.900 -0.180 0.000 1.045 265 Y CA -0.950 57.073 58.100 -0.129 0.000 1.028 265 Y CB 2.186 40.581 38.460 -0.108 0.000 1.297 265 Y HN -0.374 nan 8.280 nan 0.000 0.463 266 T N 3.918 118.476 114.554 0.006 0.000 2.937 266 T HA 0.602 4.953 4.350 0.003 0.000 0.297 266 T C -0.812 173.822 174.700 -0.110 0.000 0.991 266 T CA -0.491 61.563 62.100 -0.077 0.000 0.990 266 T CB 0.510 69.329 68.868 -0.080 0.000 0.991 266 T HN 0.349 nan 8.240 nan 0.000 0.440 267 I N 3.017 123.488 120.570 -0.164 0.000 2.493 267 I HA 0.700 4.871 4.170 0.003 0.000 0.298 267 I C 0.182 176.122 176.117 -0.295 0.000 0.998 267 I CA -0.660 60.498 61.300 -0.237 0.000 1.137 267 I CB 1.908 39.719 38.000 -0.315 0.000 1.310 267 I HN 0.700 nan 8.210 nan 0.000 0.445 268 S N 3.098 118.579 115.700 -0.366 0.000 2.537 268 S HA 0.978 5.450 4.470 0.003 0.000 0.270 268 S C -0.504 173.796 174.600 -0.499 0.000 1.142 268 S CA -0.198 57.689 58.200 -0.522 0.000 0.870 268 S CB 2.287 65.316 63.200 -0.286 0.000 1.112 268 S HN 1.251 nan 8.310 nan 0.000 0.466 269 G N 1.202 109.636 108.800 -0.610 0.000 2.347 269 G HA2 0.270 4.232 3.960 0.003 0.000 0.224 269 G HA3 0.270 4.232 3.960 0.003 0.000 0.224 269 G C -2.163 172.621 174.900 -0.194 0.000 1.318 269 G CA -0.828 44.086 45.100 -0.309 0.000 1.016 269 G HN 0.824 nan 8.290 nan 0.000 0.469 270 Q N 0.874 120.683 119.800 0.015 0.000 2.322 270 Q HA 0.314 4.656 4.340 0.003 0.000 0.265 270 Q C 0.798 176.982 176.000 0.306 0.000 0.985 270 Q CA -1.010 54.830 55.803 0.061 0.000 0.849 270 Q CB 1.554 30.222 28.738 -0.118 0.000 1.274 270 Q HN 0.779 nan 8.270 nan 0.000 0.449 271 W N 1.758 123.338 121.300 0.467 0.000 2.800 271 W HA 0.000 4.661 4.660 0.002 0.000 0.249 271 W C 0.611 177.207 176.519 0.128 0.000 1.294 271 W CA 0.694 58.186 57.345 0.245 0.000 1.402 271 W CB -0.178 29.265 29.460 -0.028 0.000 1.126 271 W HN 0.534 nan 8.180 nan 0.000 0.652 272 S N -0.640 114.894 115.700 -0.276 0.000 2.539 272 S HA 0.486 4.958 4.470 0.003 0.000 0.221 272 S C 0.852 175.371 174.600 -0.135 0.000 0.987 272 S CA 0.229 58.285 58.200 -0.239 0.000 0.929 272 S CB 0.284 63.115 63.200 -0.615 0.000 0.832 272 S HN 0.210 nan 8.310 nan 0.000 0.492 273 G N 0.914 109.667 108.800 -0.079 0.000 3.418 273 G HA2 0.579 4.541 3.960 0.003 0.000 0.179 273 G HA3 0.579 4.541 3.960 0.003 0.000 0.179 273 G C -1.027 173.852 174.900 -0.034 0.000 1.212 273 G CA -0.380 44.675 45.100 -0.075 0.000 0.935 273 G HN 0.307 nan 8.290 nan 0.000 0.716 274 S N -0.107 115.582 115.700 -0.019 0.000 2.593 274 S HA 0.735 5.206 4.470 0.003 0.000 0.297 274 S C -0.342 174.309 174.600 0.085 0.000 1.112 274 S CA -0.318 57.889 58.200 0.013 0.000 1.043 274 S CB 1.582 64.768 63.200 -0.024 0.000 1.054 274 S HN 1.150 nan 8.310 nan 0.000 0.516 275 S N 1.275 117.073 115.700 0.164 0.000 2.540 275 S HA 0.678 5.150 4.470 0.003 0.000 0.275 275 S C -1.197 173.509 174.600 0.177 0.000 1.123 275 S CA -1.168 57.125 58.200 0.155 0.000 0.907 275 S CB 1.348 64.756 63.200 0.346 0.000 1.081 275 S HN 0.751 nan 8.310 nan 0.000 0.476 276 K N 1.489 121.927 120.400 0.063 0.000 2.221 276 K HA 0.787 5.108 4.320 0.003 0.000 0.243 276 K C -1.153 175.460 176.600 0.022 0.000 0.968 276 K CA -1.000 55.334 56.287 0.078 0.000 0.846 276 K CB 1.851 34.366 32.500 0.025 0.000 1.141 276 K HN 0.709 nan 8.250 nan 0.000 0.434 277 I N 1.639 122.242 120.570 0.054 0.000 2.689 277 I HA 0.470 4.642 4.170 0.003 0.000 0.299 277 I C -1.522 174.624 176.117 0.048 0.000 1.059 277 I CA -1.396 59.898 61.300 -0.009 0.000 1.055 277 I CB 1.576 39.550 38.000 -0.043 0.000 1.243 277 I HN 0.667 nan 8.210 nan 0.000 0.425 278 I N 6.644 127.240 120.570 0.042 0.000 2.466 278 I HA 0.336 4.508 4.170 0.003 0.000 0.289 278 I C -0.611 175.542 176.117 0.061 0.000 1.026 278 I CA -0.737 60.590 61.300 0.045 0.000 1.078 278 I CB 2.001 39.998 38.000 -0.005 0.000 1.249 278 I HN 0.503 nan 8.210 nan 0.000 0.429 279 K N 5.181 125.607 120.400 0.044 0.000 2.185 279 K HA 0.629 4.951 4.320 0.003 0.000 0.271 279 K C 0.748 177.248 176.600 -0.167 0.000 1.013 279 K CA 0.616 56.822 56.287 -0.134 0.000 0.943 279 K CB 1.147 33.594 32.500 -0.089 0.000 0.998 279 K HN 0.773 nan 8.250 nan 0.000 0.468 280 A N 3.234 125.895 122.820 -0.265 0.000 5.476 280 A HA -0.317 4.004 4.320 0.003 0.000 0.327 280 A C 0.574 178.097 177.584 -0.102 0.000 1.778 280 A CA 1.599 53.536 52.037 -0.168 0.000 0.721 280 A CB -1.460 17.464 19.000 -0.127 0.000 1.388 280 A HN 0.990 nan 8.150 nan 0.000 0.397 281 N N 0.247 118.906 118.700 -0.068 0.000 2.254 281 N HA 0.045 4.787 4.740 0.003 0.000 0.190 281 N C -0.384 175.106 175.510 -0.034 0.000 1.107 281 N CA 0.253 53.276 53.050 -0.045 0.000 0.869 281 N CB 0.227 38.694 38.487 -0.033 0.000 0.983 281 N HN 0.468 nan 8.380 nan 0.000 0.487 282 K N 2.142 122.522 120.400 -0.034 0.000 2.024 282 K HA -0.002 4.320 4.320 0.003 0.000 0.210 282 K C 0.938 177.529 176.600 -0.014 0.000 1.181 282 K CA 0.213 56.488 56.287 -0.020 0.000 1.234 282 K CB -0.405 32.086 32.500 -0.015 0.000 1.179 282 K HN 0.262 nan 8.250 nan 0.000 0.230 283 K N 0.816 121.207 120.400 -0.016 0.000 2.360 283 K HA -0.111 4.210 4.320 0.003 0.000 0.201 283 K C 0.897 177.492 176.600 -0.008 0.000 1.046 283 K CA 0.777 57.055 56.287 -0.014 0.000 0.945 283 K CB 0.278 32.767 32.500 -0.018 0.000 0.750 283 K HN 0.258 nan 8.250 nan 0.000 0.464 284 E N 1.159 121.356 120.200 -0.006 0.000 2.472 284 E HA -0.098 4.253 4.350 0.003 0.000 0.200 284 E C -0.168 176.434 176.600 0.003 0.000 1.046 284 E CA 0.785 57.184 56.400 -0.003 0.000 0.871 284 E CB -0.078 29.621 29.700 -0.003 0.000 0.806 284 E HN 0.417 nan 8.360 nan 0.000 0.533 285 E N 0.743 120.947 120.200 0.008 0.000 3.374 285 E HA 0.248 4.600 4.350 0.003 0.000 0.223 285 E C -0.990 175.626 176.600 0.027 0.000 1.210 285 E CA -0.172 56.238 56.400 0.018 0.000 0.987 285 E CB 1.088 30.801 29.700 0.022 0.000 1.322 285 E HN -0.134 nan 8.360 nan 0.000 0.404 286 S N 1.658 117.371 115.700 0.022 0.000 2.523 286 S HA 0.366 4.837 4.470 0.003 0.000 0.275 286 S C 0.147 174.774 174.600 0.044 0.000 1.281 286 S CA -0.389 57.828 58.200 0.029 0.000 1.050 286 S CB 0.923 64.130 63.200 0.012 0.000 0.937 286 S HN 0.309 nan 8.310 nan 0.000 0.492 287 R N 1.071 121.613 120.500 0.070 0.000 2.778 287 R HA 0.444 4.785 4.340 0.003 0.000 0.277 287 R C -0.906 175.463 176.300 0.115 0.000 0.977 287 R CA -1.059 55.093 56.100 0.086 0.000 0.950 287 R CB 1.085 31.448 30.300 0.104 0.000 1.165 287 R HN 0.456 nan 8.270 nan 0.000 0.474 288 L N 2.722 124.004 121.223 0.097 0.000 2.500 288 L HA 0.046 4.387 4.340 0.003 0.000 0.272 288 L C 0.215 177.198 176.870 0.187 0.000 1.149 288 L CA 0.567 55.473 54.840 0.111 0.000 0.897 288 L CB 0.082 42.171 42.059 0.051 0.000 1.178 288 L HN 0.660 nan 8.230 nan 0.000 0.473 289 F N 5.883 125.880 119.950 0.079 0.000 2.164 289 F HA 0.191 4.720 4.527 0.003 0.000 0.287 289 F C -0.206 175.717 175.800 0.206 0.000 1.086 289 F CA 0.587 58.660 58.000 0.123 0.000 1.249 289 F CB 0.075 39.159 39.000 0.139 0.000 1.059 289 F HN 0.490 nan 8.300 nan 0.000 0.490 290 Y N 0.442 120.778 120.300 0.061 0.000 2.479 290 Y HA 0.379 4.930 4.550 0.002 0.000 0.338 290 Y C -1.823 174.089 175.900 0.020 0.000 1.055 290 Y CA -1.859 56.199 58.100 -0.070 0.000 1.023 290 Y CB 1.085 39.485 38.460 -0.101 0.000 1.287 290 Y HN -0.001 nan 8.280 nan 0.000 0.447 291 D N 4.096 124.051 120.400 -0.742 0.000 2.453 291 D HA 0.463 5.104 4.640 0.003 0.000 0.238 291 D C 0.143 175.866 176.300 -0.962 0.000 1.088 291 D CA 0.044 53.693 54.000 -0.586 0.000 0.854 291 D CB 1.658 42.269 40.800 -0.315 0.000 1.076 291 D HN 0.736 nan 8.370 nan 0.000 0.533 292 A N 2.996 125.387 122.820 -0.716 0.000 2.248 292 A HA 0.244 4.566 4.320 0.003 0.000 0.210 292 A C 1.557 179.017 177.584 -0.208 0.000 1.174 292 A CA 1.187 52.974 52.037 -0.416 0.000 0.750 292 A CB -0.084 18.919 19.000 0.004 0.000 0.780 292 A HN 0.534 nan 8.150 nan 0.000 0.478 293 A N -1.232 121.459 122.820 -0.216 0.000 2.288 293 A HA 0.224 4.546 4.320 0.003 0.000 0.216 293 A C 2.036 179.557 177.584 -0.104 0.000 1.199 293 A CA -0.055 51.911 52.037 -0.118 0.000 0.891 293 A CB -0.054 18.888 19.000 -0.096 0.000 0.923 293 A HN 0.290 nan 8.150 nan 0.000 0.500 294 R N 0.607 121.014 120.500 -0.155 0.000 2.092 294 R HA 0.054 4.396 4.340 0.003 0.000 0.226 294 R C 0.404 176.672 176.300 -0.053 0.000 1.140 294 R CA 0.978 57.014 56.100 -0.106 0.000 0.910 294 R CB -0.935 29.285 30.300 -0.134 0.000 0.822 294 R HN 0.461 nan 8.270 nan 0.000 0.433 295 I N 4.070 124.609 120.570 -0.052 0.000 2.371 295 I HA 0.137 4.308 4.170 0.003 0.000 0.290 295 I C -1.746 174.440 176.117 0.115 0.000 1.028 295 I CA -1.902 59.417 61.300 0.032 0.000 1.345 295 I CB 1.261 39.287 38.000 0.043 0.000 1.407 295 I HN 0.102 nan 8.210 nan 0.000 0.501 296 P HA 0.249 nan 4.420 nan 0.000 0.276 296 P C -0.726 176.643 177.300 0.116 0.000 1.252 296 P CA -0.496 62.671 63.100 0.112 0.000 0.802 296 P CB 0.965 32.708 31.700 0.072 0.000 1.035 297 A N 1.503 124.303 122.820 -0.032 0.000 2.407 297 A HA 0.173 4.495 4.320 0.003 0.000 0.248 297 A C 0.210 177.608 177.584 -0.310 0.000 1.082 297 A CA -0.290 51.561 52.037 -0.310 0.000 0.785 297 A CB -0.249 18.505 19.000 -0.409 0.000 1.020 297 A HN 0.560 nan 8.150 nan 0.000 0.489 298 E N 1.075 121.137 120.200 -0.230 0.000 2.109 298 E HA 0.304 4.656 4.350 0.003 0.000 0.278 298 E C -1.081 175.560 176.600 0.068 0.000 0.954 298 E CA -0.308 56.078 56.400 -0.023 0.000 0.779 298 E CB 0.665 30.447 29.700 0.137 0.000 1.093 298 E HN 0.779 nan 8.360 nan 0.000 0.401 299 H N 1.423 120.624 119.070 0.219 0.000 2.652 299 H HA 0.153 4.711 4.556 0.002 0.000 0.349 299 H C 0.251 175.593 175.328 0.023 0.000 1.099 299 H CA -0.565 55.584 56.048 0.167 0.000 1.417 299 H CB 0.501 30.303 29.762 0.066 0.000 1.457 299 H HN 0.396 nan 8.280 nan 0.000 0.568 300 L N 0.667 121.734 121.223 -0.260 0.000 2.452 300 L HA 0.232 4.574 4.340 0.003 0.000 0.267 300 L C 0.470 177.087 176.870 -0.423 0.000 1.188 300 L CA -0.662 53.589 54.840 -0.982 0.000 0.821 300 L CB 0.724 41.737 42.059 -1.744 0.000 1.102 300 L HN 0.599 nan 8.230 nan 0.000 0.470 301 N N 2.387 120.863 118.700 -0.373 0.000 2.430 301 N HA 0.228 4.970 4.740 0.003 0.000 0.265 301 N C -1.283 174.091 175.510 -0.227 0.000 1.100 301 N CA -0.299 52.634 53.050 -0.195 0.000 0.961 301 N CB 1.363 39.781 38.487 -0.115 0.000 1.075 301 N HN 0.558 nan 8.380 nan 0.000 0.478 302 V N 4.240 124.063 119.914 -0.151 0.000 2.495 302 V HA 0.229 4.351 4.120 0.003 0.000 0.298 302 V C 0.368 176.421 176.094 -0.069 0.000 1.031 302 V CA -1.032 61.180 62.300 -0.147 0.000 0.871 302 V CB 1.581 33.353 31.823 -0.085 0.000 0.988 302 V HN 0.691 nan 8.190 nan 0.000 0.432 303 K N 5.696 126.061 120.400 -0.059 0.000 2.397 303 K HA 0.250 4.572 4.320 0.003 0.000 0.265 303 K C -2.391 174.211 176.600 0.002 0.000 0.982 303 K CA -0.912 55.364 56.287 -0.018 0.000 0.931 303 K CB -0.059 32.441 32.500 -0.000 0.000 0.943 303 K HN 0.409 nan 8.250 nan 0.000 0.501 304 P HA -0.053 nan 4.420 nan 0.000 0.268 304 P C 0.798 178.102 177.300 0.007 0.000 1.205 304 P CA -0.072 63.031 63.100 0.006 0.000 0.771 304 P CB 0.665 32.364 31.700 -0.001 0.000 0.858 305 L N 1.768 122.991 121.223 0.001 0.000 2.021 305 L HA -0.290 4.052 4.340 0.003 0.000 0.215 305 L C 2.291 179.132 176.870 -0.048 0.000 1.074 305 L CA 2.002 56.831 54.840 -0.020 0.000 0.760 305 L CB -0.632 41.380 42.059 -0.079 0.000 0.889 305 L HN 0.376 nan 8.230 nan 0.000 0.433 306 E N 0.117 120.280 120.200 -0.063 0.000 2.130 306 E HA -0.251 4.101 4.350 0.003 0.000 0.196 306 E C 1.560 178.142 176.600 -0.031 0.000 0.998 306 E CA 1.581 57.943 56.400 -0.063 0.000 0.806 306 E CB -0.234 29.434 29.700 -0.053 0.000 0.738 306 E HN 0.672 nan 8.360 nan 0.000 0.459 307 E N 0.507 120.703 120.200 -0.007 0.000 2.451 307 E HA 0.080 4.432 4.350 0.003 0.000 0.194 307 E C 0.011 176.636 176.600 0.043 0.000 1.027 307 E CA -0.215 56.193 56.400 0.013 0.000 0.914 307 E CB 0.132 29.842 29.700 0.017 0.000 1.054 307 E HN 0.201 nan 8.360 nan 0.000 0.461 308 Q N 1.109 120.937 119.800 0.048 0.000 2.306 308 Q HA 0.090 4.431 4.340 0.003 0.000 0.241 308 Q C -0.197 175.877 176.000 0.123 0.000 0.948 308 Q CA -0.476 55.387 55.803 0.100 0.000 0.886 308 Q CB 0.934 29.736 28.738 0.107 0.000 1.227 308 Q HN 0.310 nan 8.270 nan 0.000 0.457 309 H N 3.455 122.576 119.070 0.085 0.000 2.629 309 H HA 0.065 4.622 4.556 0.002 0.000 0.357 309 H C -1.788 173.589 175.328 0.081 0.000 1.121 309 H CA -1.893 54.205 56.048 0.082 0.000 1.406 309 H CB 1.244 31.075 29.762 0.116 0.000 1.456 309 H HN 0.461 nan 8.280 nan 0.000 0.579 310 P HA -0.090 nan 4.420 nan 0.000 0.231 310 P C 1.353 178.768 177.300 0.192 0.000 1.158 310 P CA 0.692 63.773 63.100 -0.031 0.000 0.763 310 P CB 0.293 31.878 31.700 -0.192 0.000 0.805 311 L N -0.794 120.746 121.223 0.528 0.000 2.477 311 L HA 0.105 4.447 4.340 0.003 0.000 0.220 311 L C 1.174 178.269 176.870 0.376 0.000 1.106 311 L CA 0.228 55.334 54.840 0.443 0.000 0.851 311 L CB -0.272 41.984 42.059 0.328 0.000 0.994 311 L HN -0.049 nan 8.230 nan 0.000 0.462 312 E N -0.121 120.292 120.200 0.355 0.000 2.376 312 E HA -0.056 4.295 4.350 0.003 0.000 0.266 312 E C 0.922 177.726 176.600 0.340 0.000 1.009 312 E CA -0.056 56.530 56.400 0.311 0.000 0.902 312 E CB 1.416 31.281 29.700 0.274 0.000 0.972 312 E HN 0.009 nan 8.360 nan 0.000 0.439 313 S N 3.764 119.682 115.700 0.364 0.000 2.389 313 S HA -0.299 4.173 4.470 0.003 0.000 0.229 313 S C 1.688 176.559 174.600 0.451 0.000 1.048 313 S CA 1.807 60.254 58.200 0.412 0.000 1.117 313 S CB 0.027 63.393 63.200 0.275 0.000 1.020 313 S HN 0.511 nan 8.310 nan 0.000 0.430 314 R N 0.550 121.262 120.500 0.354 0.000 2.120 314 R HA -0.054 4.287 4.340 0.003 0.000 0.234 314 R C 2.619 179.110 176.300 0.319 0.000 1.123 314 R CA 1.557 57.845 56.100 0.313 0.000 0.975 314 R CB -0.237 30.217 30.300 0.258 0.000 0.866 314 R HN 0.471 nan 8.270 nan 0.000 0.446 315 K N 0.565 121.117 120.400 0.254 0.000 2.044 315 K HA -0.024 4.297 4.320 0.003 0.000 0.204 315 K C 2.078 178.788 176.600 0.184 0.000 1.049 315 K CA 1.094 57.486 56.287 0.174 0.000 0.945 315 K CB -0.041 32.520 32.500 0.102 0.000 0.724 315 K HN 0.122 nan 8.250 nan 0.000 0.440 316 A N 0.234 123.169 122.820 0.192 0.000 1.933 316 A HA -0.153 4.168 4.320 0.003 0.000 0.218 316 A C 1.450 178.998 177.584 -0.060 0.000 1.175 316 A CA 1.277 53.339 52.037 0.041 0.000 0.628 316 A CB -0.804 18.282 19.000 0.144 0.000 0.814 316 A HN 0.581 nan 8.150 nan 0.000 0.444 317 W N -2.646 118.773 121.300 0.198 0.000 3.290 317 W HA 0.202 4.863 4.660 0.002 0.000 0.287 317 W C 1.586 178.170 176.519 0.109 0.000 1.288 317 W CA -0.073 57.355 57.345 0.139 0.000 1.725 317 W CB -0.282 29.252 29.460 0.123 0.000 1.103 317 W HN 0.499 nan 8.180 nan 0.000 0.670 318 Y N 2.033 122.452 120.300 0.198 0.000 2.062 318 Y HA -0.392 4.160 4.550 0.003 0.000 0.276 318 Y C 2.000 177.951 175.900 0.085 0.000 1.189 318 Y CA 2.398 60.572 58.100 0.123 0.000 1.130 318 Y CB -0.384 38.121 38.460 0.076 0.000 0.959 318 Y HN -0.150 nan 8.280 nan 0.000 0.499 319 D N -0.917 119.551 120.400 0.114 0.000 2.117 319 D HA -0.161 4.480 4.640 0.003 0.000 0.198 319 D C 2.433 178.715 176.300 -0.030 0.000 0.982 319 D CA 1.589 55.589 54.000 0.000 0.000 0.828 319 D CB -0.512 40.314 40.800 0.042 0.000 0.967 319 D HN 0.307 nan 8.370 nan 0.000 0.464 320 V N 1.412 121.359 119.914 0.054 0.000 2.407 320 V HA -0.236 3.886 4.120 0.003 0.000 0.248 320 V C 2.491 178.614 176.094 0.048 0.000 1.055 320 V CA 1.781 64.139 62.300 0.098 0.000 1.049 320 V CB -0.711 31.291 31.823 0.299 0.000 0.662 320 V HN 0.180 nan 8.190 nan 0.000 0.455 321 A N 0.354 123.199 122.820 0.042 0.000 1.933 321 A HA -0.067 4.254 4.320 0.003 0.000 0.218 321 A C 2.413 179.915 177.584 -0.137 0.000 1.175 321 A CA 1.834 53.844 52.037 -0.045 0.000 0.628 321 A CB -1.119 17.855 19.000 -0.043 0.000 0.814 321 A HN 0.524 nan 8.150 nan 0.000 0.444 322 G N -0.440 108.228 108.800 -0.219 0.000 2.418 322 G HA2 0.003 3.965 3.960 0.003 0.000 0.217 322 G HA3 0.003 3.965 3.960 0.003 0.000 0.217 322 G C 1.743 176.557 174.900 -0.143 0.000 1.158 322 G CA 1.403 46.367 45.100 -0.227 0.000 0.771 322 G HN 0.785 nan 8.290 nan 0.000 0.545 323 A N 0.642 123.391 122.820 -0.119 0.000 1.933 323 A HA 0.074 4.395 4.320 0.003 0.000 0.218 323 A C 2.389 179.871 177.584 -0.170 0.000 1.175 323 A CA 1.196 53.161 52.037 -0.120 0.000 0.628 323 A CB -0.329 18.613 19.000 -0.097 0.000 0.814 323 A HN 0.384 nan 8.150 nan 0.000 0.444 324 I N -0.645 119.829 120.570 -0.160 0.000 2.315 324 I HA -0.242 3.930 4.170 0.003 0.000 0.248 324 I C 2.228 178.250 176.117 -0.158 0.000 1.117 324 I CA 1.420 62.605 61.300 -0.193 0.000 1.404 324 I CB -0.192 37.730 38.000 -0.130 0.000 1.071 324 I HN 0.279 nan 8.210 nan 0.000 0.419 325 K N 0.018 120.345 120.400 -0.121 0.000 2.365 325 K HA -0.081 4.241 4.320 0.003 0.000 0.199 325 K C 1.659 178.209 176.600 -0.083 0.000 1.045 325 K CA 0.715 56.948 56.287 -0.091 0.000 0.962 325 K CB 0.103 32.552 32.500 -0.085 0.000 0.759 325 K HN 0.132 nan 8.250 nan 0.000 0.469 326 L N -0.197 120.965 121.223 -0.100 0.000 2.446 326 L HA 0.132 4.473 4.340 0.003 0.000 0.219 326 L C 1.179 178.001 176.870 -0.081 0.000 1.116 326 L CA 1.147 55.940 54.840 -0.078 0.000 0.844 326 L CB -0.418 41.595 42.059 -0.076 0.000 0.970 326 L HN 0.411 nan 8.230 nan 0.000 0.457 327 G N -0.212 108.502 108.800 -0.145 0.000 2.168 327 G HA2 -0.308 3.653 3.960 0.003 0.000 0.257 327 G HA3 -0.308 3.653 3.960 0.003 0.000 0.257 327 G C 0.333 175.150 174.900 -0.138 0.000 0.997 327 G CA 0.584 45.593 45.100 -0.152 0.000 0.708 327 G HN 0.400 nan 8.290 nan 0.000 0.520 328 D N -0.263 120.030 120.400 -0.179 0.000 2.479 328 D HA 0.449 5.091 4.640 0.003 0.000 0.218 328 D C 1.276 177.497 176.300 -0.131 0.000 1.131 328 D CA -1.035 52.923 54.000 -0.069 0.000 0.916 328 D CB -0.377 40.395 40.800 -0.047 0.000 1.022 328 D HN 0.080 nan 8.370 nan 0.000 0.515 329 F N 1.790 121.746 119.950 0.009 0.000 2.307 329 F HA -0.127 4.402 4.527 0.003 0.000 0.301 329 F C 2.359 178.168 175.800 0.014 0.000 1.076 329 F CA 0.642 58.650 58.000 0.014 0.000 1.383 329 F CB -0.285 38.723 39.000 0.014 0.000 1.055 329 F HN 0.422 nan 8.300 nan 0.000 0.526 330 N N 0.680 119.466 118.700 0.144 0.000 2.216 330 N HA -0.142 4.599 4.740 0.003 0.000 0.183 330 N C 2.045 177.579 175.510 0.040 0.000 1.017 330 N CA 0.764 53.866 53.050 0.086 0.000 0.861 330 N CB -0.149 38.378 38.487 0.067 0.000 0.986 330 N HN 0.336 nan 8.380 nan 0.000 0.428 331 L N 0.932 122.160 121.223 0.009 0.000 2.093 331 L HA -0.053 4.288 4.340 0.003 0.000 0.208 331 L C 2.215 179.069 176.870 -0.025 0.000 1.085 331 L CA 0.671 55.501 54.840 -0.016 0.000 0.755 331 L CB -0.191 41.846 42.059 -0.037 0.000 0.904 331 L HN 0.183 nan 8.230 nan 0.000 0.435 332 I N -0.360 120.181 120.570 -0.048 0.000 2.226 332 I HA -0.282 3.890 4.170 0.003 0.000 0.245 332 I C 2.744 178.873 176.117 0.019 0.000 1.100 332 I CA 1.128 62.403 61.300 -0.041 0.000 1.374 332 I CB -0.437 37.498 38.000 -0.109 0.000 1.057 332 I HN 0.233 nan 8.210 nan 0.000 0.413 333 A N 0.809 123.655 122.820 0.043 0.000 1.877 333 A HA -0.261 4.061 4.320 0.003 0.000 0.216 333 A C 2.406 180.005 177.584 0.024 0.000 1.186 333 A CA 1.941 54.009 52.037 0.052 0.000 0.620 333 A CB -0.542 18.497 19.000 0.065 0.000 0.822 333 A HN 0.344 nan 8.150 nan 0.000 0.443 334 K N -0.418 119.990 120.400 0.013 0.000 1.991 334 K HA -0.187 4.134 4.320 0.003 0.000 0.212 334 K C 2.235 178.824 176.600 -0.017 0.000 1.049 334 K CA 2.312 58.598 56.287 -0.002 0.000 0.932 334 K CB -0.502 31.996 32.500 -0.004 0.000 0.717 334 K HN 0.613 nan 8.250 nan 0.000 0.441 335 T N -0.768 113.776 114.554 -0.016 0.000 2.759 335 T HA -0.154 4.197 4.350 0.003 0.000 0.269 335 T C 1.872 176.545 174.700 -0.046 0.000 1.042 335 T CA 1.554 63.637 62.100 -0.028 0.000 1.140 335 T CB -0.194 68.665 68.868 -0.015 0.000 0.864 335 T HN 0.132 nan 8.240 nan 0.000 0.455 336 K N 1.278 121.669 120.400 -0.014 0.000 2.148 336 K HA 0.037 4.359 4.320 0.003 0.000 0.204 336 K C 2.256 178.817 176.600 -0.064 0.000 1.050 336 K CA 1.474 57.750 56.287 -0.019 0.000 0.942 336 K CB -0.968 31.566 32.500 0.057 0.000 0.724 336 K HN 0.434 nan 8.250 nan 0.000 0.446 337 T N 0.461 114.988 114.554 -0.046 0.000 2.942 337 T HA -0.020 4.331 4.350 0.003 0.000 0.265 337 T C 1.298 175.942 174.700 -0.093 0.000 1.062 337 T CA 1.169 63.236 62.100 -0.056 0.000 1.139 337 T CB -0.094 68.757 68.868 -0.030 0.000 0.883 337 T HN 0.358 nan 8.240 nan 0.000 0.468 338 E N 0.845 120.988 120.200 -0.095 0.000 2.077 338 E HA -0.047 4.304 4.350 0.003 0.000 0.193 338 E C 2.139 178.628 176.600 -0.185 0.000 0.989 338 E CA 0.713 57.043 56.400 -0.117 0.000 0.800 338 E CB -0.236 29.409 29.700 -0.093 0.000 0.746 338 E HN 0.341 nan 8.360 nan 0.000 0.452 339 L N 1.294 122.373 121.223 -0.240 0.000 2.012 339 L HA -0.248 4.093 4.340 0.003 0.000 0.210 339 L C 2.082 178.700 176.870 -0.421 0.000 1.073 339 L CA 1.632 56.233 54.840 -0.399 0.000 0.748 339 L CB -0.071 41.665 42.059 -0.539 0.000 0.891 339 L HN 0.106 nan 8.230 nan 0.000 0.431 340 E N -0.278 119.738 120.200 -0.307 0.000 2.058 340 E HA -0.283 4.068 4.350 0.003 0.000 0.194 340 E C 2.067 178.531 176.600 -0.226 0.000 0.997 340 E CA 1.782 58.028 56.400 -0.257 0.000 0.801 340 E CB -0.093 29.517 29.700 -0.150 0.000 0.746 340 E HN 0.597 nan 8.360 nan 0.000 0.450 341 E N -0.052 120.038 120.200 -0.183 0.000 2.051 341 E HA -0.146 4.205 4.350 0.003 0.000 0.192 341 E C 2.186 178.673 176.600 -0.188 0.000 0.991 341 E CA 1.574 57.882 56.400 -0.154 0.000 0.799 341 E CB -0.007 29.623 29.700 -0.117 0.000 0.748 341 E HN 0.146 nan 8.360 nan 0.000 0.449 342 T N 1.155 115.576 114.554 -0.222 0.000 2.652 342 T HA -0.179 4.173 4.350 0.003 0.000 0.267 342 T C 1.780 176.307 174.700 -0.288 0.000 1.039 342 T CA 1.140 63.098 62.100 -0.238 0.000 1.153 342 T CB -0.166 68.547 68.868 -0.259 0.000 0.863 342 T HN 0.084 nan 8.240 nan 0.000 0.428 343 Q N 0.594 120.160 119.800 -0.390 0.000 2.170 343 Q HA -0.012 4.330 4.340 0.003 0.000 0.203 343 Q C 2.370 178.155 176.000 -0.359 0.000 0.976 343 Q CA 1.087 56.628 55.803 -0.438 0.000 0.858 343 Q CB -0.411 27.946 28.738 -0.634 0.000 0.907 343 Q HN 0.496 nan 8.270 nan 0.000 0.433 344 R N 0.689 121.019 120.500 -0.282 0.000 2.081 344 R HA -0.140 4.202 4.340 0.003 0.000 0.235 344 R C 1.930 178.100 176.300 -0.216 0.000 1.131 344 R CA 1.148 57.113 56.100 -0.224 0.000 0.960 344 R CB 0.174 30.383 30.300 -0.152 0.000 0.856 344 R HN 0.184 nan 8.270 nan 0.000 0.436 345 E N 0.495 120.578 120.200 -0.195 0.000 2.028 345 E HA -0.186 4.166 4.350 0.003 0.000 0.191 345 E C 2.056 178.541 176.600 -0.191 0.000 0.988 345 E CA 0.712 57.014 56.400 -0.163 0.000 0.799 345 E CB -0.183 29.434 29.700 -0.139 0.000 0.755 345 E HN 0.265 nan 8.360 nan 0.000 0.447 346 L N 1.183 122.272 121.223 -0.224 0.000 2.043 346 L HA -0.231 4.111 4.340 0.003 0.000 0.212 346 L C 2.426 179.107 176.870 -0.316 0.000 1.075 346 L CA 1.677 56.384 54.840 -0.222 0.000 0.752 346 L CB -0.782 41.149 42.059 -0.213 0.000 0.891 346 L HN 0.136 nan 8.230 nan 0.000 0.432 347 R N -0.493 119.705 120.500 -0.502 0.000 2.096 347 R HA -0.188 4.153 4.340 0.003 0.000 0.235 347 R C 2.218 178.265 176.300 -0.421 0.000 1.127 347 R CA 1.334 56.926 56.100 -0.847 0.000 0.968 347 R CB -0.157 29.496 30.300 -1.078 0.000 0.861 347 R HN 0.388 nan 8.270 nan 0.000 0.440 348 K N 0.521 120.784 120.400 -0.228 0.000 2.103 348 K HA -0.118 4.204 4.320 0.003 0.000 0.204 348 K C 1.936 178.500 176.600 -0.060 0.000 1.052 348 K CA 1.239 57.471 56.287 -0.093 0.000 0.945 348 K CB 0.067 32.523 32.500 -0.072 0.000 0.722 348 K HN 0.271 nan 8.250 nan 0.000 0.443 349 E N 0.776 120.926 120.200 -0.084 0.000 2.072 349 E HA -0.169 4.183 4.350 0.003 0.000 0.191 349 E C 1.949 178.548 176.600 -0.003 0.000 0.985 349 E CA 0.818 57.194 56.400 -0.040 0.000 0.801 349 E CB 0.074 29.745 29.700 -0.050 0.000 0.750 349 E HN 0.236 nan 8.360 nan 0.000 0.452 350 E N 1.109 121.297 120.200 -0.020 0.000 2.085 350 E HA -0.209 4.143 4.350 0.003 0.000 0.194 350 E C 1.964 178.648 176.600 0.141 0.000 0.994 350 E CA 1.098 57.539 56.400 0.070 0.000 0.801 350 E CB -0.133 29.604 29.700 0.061 0.000 0.743 350 E HN 0.387 nan 8.360 nan 0.000 0.453 351 E N 0.636 120.927 120.200 0.151 0.000 2.110 351 E HA -0.130 4.221 4.350 0.003 0.000 0.193 351 E C 2.030 178.692 176.600 0.102 0.000 0.988 351 E CA 0.902 57.410 56.400 0.181 0.000 0.804 351 E CB -0.101 29.718 29.700 0.198 0.000 0.745 351 E HN 0.203 nan 8.360 nan 0.000 0.458 352 A N 1.660 124.519 122.820 0.065 0.000 1.933 352 A HA -0.199 4.123 4.320 0.003 0.000 0.218 352 A C 1.794 179.407 177.584 0.048 0.000 1.175 352 A CA 1.317 53.381 52.037 0.045 0.000 0.628 352 A CB -0.241 18.774 19.000 0.026 0.000 0.814 352 A HN 0.048 nan 8.150 nan 0.000 0.444 353 K N -1.098 119.336 120.400 0.058 0.000 2.505 353 K HA 0.215 4.537 4.320 0.003 0.000 0.192 353 K C 0.987 177.625 176.600 0.064 0.000 1.025 353 K CA 0.425 56.746 56.287 0.058 0.000 1.086 353 K CB -0.181 32.358 32.500 0.065 0.000 0.840 353 K HN 0.663 nan 8.250 nan 0.000 0.514 354 G N 1.905 110.748 108.800 0.071 0.000 2.143 354 G HA2 -0.270 3.691 3.960 0.003 0.000 0.248 354 G HA3 -0.270 3.691 3.960 0.003 0.000 0.248 354 G C 0.083 175.029 174.900 0.078 0.000 0.991 354 G CA -0.156 44.984 45.100 0.066 0.000 0.689 354 G HN 0.293 nan 8.290 nan 0.000 0.522 355 I N 2.130 122.766 120.570 0.110 0.000 2.325 355 I HA 0.313 4.485 4.170 0.003 0.000 0.291 355 I C 1.037 177.244 176.117 0.150 0.000 1.019 355 I CA -0.057 61.316 61.300 0.122 0.000 1.302 355 I CB 1.542 39.625 38.000 0.138 0.000 1.401 355 I HN 0.268 nan 8.210 nan 0.000 0.485 356 S N 6.857 122.592 115.700 0.059 0.000 3.483 356 S HA 0.044 4.516 4.470 0.003 0.000 0.274 356 S C 1.080 175.611 174.600 -0.115 0.000 1.289 356 S CA -0.952 57.215 58.200 -0.055 0.000 0.938 356 S CB -0.186 62.967 63.200 -0.079 0.000 1.453 356 S HN 0.842 nan 8.310 nan 0.000 0.494 357 W N 2.613 123.901 121.300 -0.019 0.000 2.421 357 W HA -0.147 4.514 4.660 0.002 0.000 0.270 357 W C 1.008 177.498 176.519 -0.047 0.000 1.233 357 W CA 0.753 58.066 57.345 -0.054 0.000 1.226 357 W CB -0.945 28.502 29.460 -0.021 0.000 1.121 357 W HN 0.584 nan 8.180 nan 0.000 0.579 358 Q N 0.833 120.044 119.800 -0.983 0.000 2.083 358 Q HA -0.049 4.292 4.340 0.003 0.000 0.198 358 Q C 0.888 176.723 176.000 -0.275 0.000 0.969 358 Q CA 1.290 56.616 55.803 -0.794 0.000 0.838 358 Q CB -0.055 28.144 28.738 -0.898 0.000 0.900 358 Q HN 0.303 nan 8.270 nan 0.000 0.436 359 R N 0.191 120.591 120.500 -0.165 0.000 2.835 359 R HA 0.253 4.595 4.340 0.003 0.000 0.290 359 R C 0.656 176.979 176.300 0.039 0.000 1.410 359 R CA -0.158 55.980 56.100 0.062 0.000 1.590 359 R CB 0.609 30.993 30.300 0.141 0.000 1.288 359 R HN 0.064 nan 8.270 nan 0.000 0.637 360 R N 0.532 120.995 120.500 -0.061 0.000 2.062 360 R HA -0.072 4.269 4.340 0.003 0.000 0.231 360 R C 0.381 176.667 176.300 -0.023 0.000 1.136 360 R CA 1.639 57.625 56.100 -0.190 0.000 0.948 360 R CB 0.281 30.217 30.300 -0.606 0.000 0.845 360 R HN 0.423 nan 8.270 nan 0.000 0.430 361 W N -1.265 120.164 121.300 0.214 0.000 2.714 361 W HA 0.307 4.969 4.660 0.003 0.000 0.353 361 W C -0.748 175.597 176.519 -0.291 0.000 0.999 361 W CA -0.482 56.853 57.345 -0.016 0.000 1.629 361 W CB 0.198 29.666 29.460 0.014 0.000 1.106 361 W HN -0.116 nan 8.180 nan 0.000 0.545 362 F N 1.324 121.524 119.950 0.417 0.000 2.565 362 F HA 0.508 5.036 4.527 0.002 0.000 0.313 362 F C 0.279 176.373 175.800 0.490 0.000 1.091 362 F CA -1.109 57.163 58.000 0.452 0.000 0.915 362 F CB 1.411 40.674 39.000 0.438 0.000 1.208 362 F HN -0.571 nan 8.300 nan 0.000 0.453 363 K N 1.427 122.210 120.400 0.638 0.000 2.316 363 K HA 0.331 4.653 4.320 0.003 0.000 0.251 363 K C -1.422 175.257 176.600 0.132 0.000 0.934 363 K CA -0.823 55.678 56.287 0.357 0.000 0.802 363 K CB 1.938 34.552 32.500 0.190 0.000 1.171 363 K HN 0.650 nan 8.250 nan 0.000 0.426 364 D N 1.745 121.798 120.400 -0.578 0.000 2.339 364 D HA 0.196 4.837 4.640 0.003 0.000 0.241 364 D C -0.505 175.514 176.300 -0.469 0.000 1.183 364 D CA -0.229 53.146 54.000 -1.042 0.000 0.859 364 D CB 0.020 39.797 40.800 -1.704 0.000 1.067 364 D HN 0.072 nan 8.370 nan 0.000 0.484 365 F N 1.079 120.861 119.950 -0.281 0.000 2.404 365 F HA 0.191 4.720 4.527 0.002 0.000 0.345 365 F C 0.914 176.728 175.800 0.024 0.000 1.110 365 F CA -0.821 57.144 58.000 -0.059 0.000 1.130 365 F CB 1.219 40.295 39.000 0.128 0.000 1.129 365 F HN 0.209 nan 8.300 nan 0.000 0.500 366 D N 2.495 122.933 120.400 0.064 0.000 2.280 366 D HA 0.104 4.746 4.640 0.003 0.000 0.243 366 D C -0.274 176.133 176.300 0.179 0.000 1.129 366 D CA -0.033 54.018 54.000 0.084 0.000 0.848 366 D CB 0.541 41.320 40.800 -0.035 0.000 1.107 366 D HN 0.396 nan 8.370 nan 0.000 0.471 367 Y N 1.227 121.591 120.300 0.106 0.000 2.467 367 Y HA 0.083 4.634 4.550 0.002 0.000 0.250 367 Y C 1.436 177.402 175.900 0.111 0.000 1.155 367 Y CA -0.337 57.864 58.100 0.169 0.000 1.249 367 Y CB -0.073 38.583 38.460 0.327 0.000 1.146 367 Y HN 0.280 nan 8.280 nan 0.000 0.524 368 S N -0.952 114.860 115.700 0.187 0.000 2.580 368 S HA 0.037 4.508 4.470 0.003 0.000 0.266 368 S C 1.354 176.003 174.600 0.081 0.000 1.354 368 S CA -0.276 57.994 58.200 0.117 0.000 1.008 368 S CB 1.107 64.346 63.200 0.065 0.000 0.898 368 S HN 0.043 nan 8.310 nan 0.000 0.555 369 V N 0.959 120.911 119.914 0.063 0.000 2.759 369 V HA 0.031 4.153 4.120 0.003 0.000 0.256 369 V C 1.419 177.526 176.094 0.022 0.000 1.080 369 V CA 1.615 63.940 62.300 0.041 0.000 1.101 369 V CB -1.485 30.360 31.823 0.036 0.000 0.698 369 V HN 1.086 nan 8.190 nan 0.000 0.477 370 T N -1.072 113.493 114.554 0.018 0.000 3.296 370 T HA 0.407 4.759 4.350 0.003 0.000 0.333 370 T C -2.300 172.398 174.700 -0.004 0.000 1.280 370 T CA -1.221 60.881 62.100 0.004 0.000 1.558 370 T CB 1.256 70.126 68.868 0.004 0.000 0.929 370 T HN 0.196 nan 8.240 nan 0.000 0.596 371 P HA 0.361 nan 4.420 nan 0.000 0.274 371 P C -0.152 177.127 177.300 -0.035 0.000 1.246 371 P CA -0.410 62.674 63.100 -0.027 0.000 0.795 371 P CB 1.172 32.849 31.700 -0.040 0.000 1.006 372 E N 0.205 120.378 120.200 -0.045 0.000 2.392 372 E HA 0.092 4.443 4.350 0.003 0.000 0.259 372 E C -0.012 176.557 176.600 -0.053 0.000 1.108 372 E CA -0.363 56.010 56.400 -0.045 0.000 0.916 372 E CB 0.437 30.108 29.700 -0.049 0.000 0.989 372 E HN 0.398 nan 8.360 nan 0.000 0.432 373 E N 0.039 120.212 120.200 -0.046 0.000 2.384 373 E HA 0.165 4.517 4.350 0.003 0.000 0.266 373 E C 0.665 177.230 176.600 -0.059 0.000 1.012 373 E CA 0.509 56.880 56.400 -0.048 0.000 0.901 373 E CB 0.688 30.366 29.700 -0.037 0.000 0.967 373 E HN 0.814 nan 8.360 nan 0.000 0.435 374 G N 2.056 110.815 108.800 -0.069 0.000 2.258 374 G HA2 -0.300 3.661 3.960 0.003 0.000 0.233 374 G HA3 -0.300 3.661 3.960 0.003 0.000 0.233 374 G C 0.415 175.245 174.900 -0.117 0.000 1.006 374 G CA -0.149 44.902 45.100 -0.082 0.000 0.620 374 G HN 0.808 nan 8.290 nan 0.000 0.511 375 A N 0.800 123.545 122.820 -0.125 0.000 2.462 375 A HA 0.651 4.973 4.320 0.003 0.000 0.243 375 A C 0.715 178.162 177.584 -0.227 0.000 1.076 375 A CA 0.065 51.996 52.037 -0.176 0.000 0.773 375 A CB 0.222 19.134 19.000 -0.146 0.000 1.010 375 A HN 0.928 nan 8.150 nan 0.000 0.493 376 L N 2.321 123.319 121.223 -0.376 0.000 2.416 376 L HA 0.402 4.743 4.340 0.003 0.000 0.272 376 L C 0.179 176.815 176.870 -0.390 0.000 1.161 376 L CA -0.258 54.245 54.840 -0.561 0.000 0.845 376 L CB 0.752 42.051 42.059 -1.266 0.000 1.119 376 L HN 0.623 nan 8.230 nan 0.000 0.464 377 V N 1.205 121.027 119.914 -0.154 0.000 2.914 377 V HA 0.674 4.796 4.120 0.003 0.000 0.314 377 V C -2.414 173.735 176.094 0.093 0.000 1.084 377 V CA -2.120 60.159 62.300 -0.034 0.000 0.963 377 V CB 1.455 33.234 31.823 -0.074 0.000 1.025 377 V HN 0.573 nan 8.190 nan 0.000 0.432 378 P HA 0.254 nan 4.420 nan 0.000 0.270 378 P C -0.320 176.930 177.300 -0.084 0.000 1.223 378 P CA -0.025 62.951 63.100 -0.206 0.000 0.785 378 P CB 0.804 32.086 31.700 -0.696 0.000 0.923 379 E N 0.531 120.705 120.200 -0.044 0.000 2.385 379 E HA 0.046 4.398 4.350 0.003 0.000 0.254 379 E C 1.464 178.048 176.600 -0.027 0.000 1.228 379 E CA -0.636 55.752 56.400 -0.021 0.000 0.956 379 E CB 0.507 30.201 29.700 -0.009 0.000 1.116 379 E HN 0.436 nan 8.360 nan 0.000 0.507 380 K N 0.285 120.673 120.400 -0.019 0.000 2.103 380 K HA -0.086 4.235 4.320 0.003 0.000 0.204 380 K C 0.362 176.954 176.600 -0.013 0.000 1.052 380 K CA 1.254 57.531 56.287 -0.017 0.000 0.945 380 K CB 0.129 32.620 32.500 -0.015 0.000 0.722 380 K HN 0.260 nan 8.250 nan 0.000 0.443 381 D N 2.043 122.436 120.400 -0.011 0.000 2.460 381 D HA 0.017 4.659 4.640 0.003 0.000 0.229 381 D C -0.779 175.521 176.300 0.000 0.000 1.170 381 D CA 0.037 54.031 54.000 -0.010 0.000 0.827 381 D CB -0.146 40.646 40.800 -0.013 0.000 0.973 381 D HN 0.290 nan 8.370 nan 0.000 0.496 382 D N 0.065 120.472 120.400 0.012 0.000 2.472 382 D HA -0.046 4.596 4.640 0.003 0.000 0.248 382 D C 1.319 177.659 176.300 0.065 0.000 1.174 382 D CA 0.459 54.490 54.000 0.051 0.000 0.883 382 D CB 1.036 41.892 40.800 0.092 0.000 1.149 382 D HN -0.171 nan 8.370 nan 0.000 0.488 383 T N 3.593 118.189 114.554 0.071 0.000 2.746 383 T HA -0.191 4.161 4.350 0.003 0.000 0.267 383 T C 1.474 176.224 174.700 0.083 0.000 1.039 383 T CA 0.810 62.944 62.100 0.057 0.000 1.142 383 T CB -0.416 68.486 68.868 0.057 0.000 0.866 383 T HN 0.536 nan 8.240 nan 0.000 0.444 384 F N 1.737 121.685 119.950 -0.004 0.000 2.134 384 F HA -0.007 4.522 4.527 0.003 0.000 0.299 384 F C 1.924 177.685 175.800 -0.064 0.000 1.097 384 F CA 0.925 58.878 58.000 -0.078 0.000 1.264 384 F CB -0.616 38.304 39.000 -0.133 0.000 1.001 384 F HN 0.061 nan 8.300 nan 0.000 0.479 385 L N -0.047 121.138 121.223 -0.064 0.000 2.046 385 L HA -0.247 4.094 4.340 0.003 0.000 0.208 385 L C 2.596 179.349 176.870 -0.196 0.000 1.077 385 L CA 1.595 56.343 54.840 -0.152 0.000 0.747 385 L CB -0.708 41.380 42.059 0.049 0.000 0.896 385 L HN 0.075 nan 8.230 nan 0.000 0.432 386 K N 0.108 120.438 120.400 -0.117 0.000 2.009 386 K HA -0.168 4.153 4.320 0.003 0.000 0.210 386 K C 2.091 178.598 176.600 -0.156 0.000 1.049 386 K CA 1.346 57.566 56.287 -0.111 0.000 0.929 386 K CB -0.232 32.225 32.500 -0.071 0.000 0.714 386 K HN 0.243 nan 8.250 nan 0.000 0.440 387 L N 0.208 121.328 121.223 -0.172 0.000 2.093 387 L HA -0.145 4.196 4.340 0.003 0.000 0.208 387 L C 2.558 179.268 176.870 -0.267 0.000 1.085 387 L CA 0.965 55.697 54.840 -0.179 0.000 0.755 387 L CB -0.569 41.421 42.059 -0.116 0.000 0.904 387 L HN 0.223 nan 8.230 nan 0.000 0.435 388 A N -0.698 121.848 122.820 -0.456 0.000 1.930 388 A HA -0.209 4.113 4.320 0.003 0.000 0.217 388 A C 2.563 179.950 177.584 -0.329 0.000 1.175 388 A CA 1.904 53.624 52.037 -0.528 0.000 0.627 388 A CB -0.573 17.857 19.000 -0.951 0.000 0.815 388 A HN 0.358 nan 8.150 nan 0.000 0.443 389 S N -0.210 115.328 115.700 -0.270 0.000 2.356 389 S HA -0.073 4.399 4.470 0.003 0.000 0.223 389 S C 2.225 176.733 174.600 -0.154 0.000 1.032 389 S CA 1.686 59.779 58.200 -0.179 0.000 1.005 389 S CB -0.532 62.586 63.200 -0.137 0.000 0.867 389 S HN 0.847 nan 8.310 nan 0.000 0.449 390 A N 0.998 123.728 122.820 -0.149 0.000 1.908 390 A HA -0.038 4.284 4.320 0.003 0.000 0.218 390 A C 2.105 179.606 177.584 -0.138 0.000 1.181 390 A CA 1.758 53.721 52.037 -0.123 0.000 0.627 390 A CB -0.751 18.183 19.000 -0.110 0.000 0.818 390 A HN 0.611 nan 8.150 nan 0.000 0.445 391 L N -0.849 120.267 121.223 -0.178 0.000 2.558 391 L HA 0.164 4.506 4.340 0.003 0.000 0.225 391 L C 0.647 177.371 176.870 -0.244 0.000 1.128 391 L CA 1.257 55.962 54.840 -0.226 0.000 0.868 391 L CB -0.784 41.109 42.059 -0.277 0.000 1.006 391 L HN 0.567 nan 8.230 nan 0.000 0.454 392 N N -0.756 117.825 118.700 -0.198 0.000 2.740 392 N HA -0.260 4.481 4.740 0.003 0.000 0.248 392 N C -0.555 174.846 175.510 -0.181 0.000 1.062 392 N CA 0.961 53.912 53.050 -0.165 0.000 0.704 392 N CB -1.493 36.914 38.487 -0.133 0.000 0.968 392 N HN 0.410 nan 8.380 nan 0.000 0.547 393 L N 0.211 121.303 121.223 -0.218 0.000 2.312 393 L HA 0.558 4.900 4.340 0.003 0.000 0.281 393 L C 0.560 177.352 176.870 -0.130 0.000 1.070 393 L CA -0.286 54.439 54.840 -0.191 0.000 0.805 393 L CB 1.352 43.275 42.059 -0.227 0.000 1.174 393 L HN 0.237 nan 8.230 nan 0.000 0.434 394 S N 1.569 117.246 115.700 -0.039 0.000 2.560 394 S HA 0.079 4.551 4.470 0.003 0.000 0.284 394 S C 0.993 175.637 174.600 0.073 0.000 1.327 394 S CA 0.226 58.441 58.200 0.025 0.000 1.055 394 S CB 0.354 63.600 63.200 0.077 0.000 0.868 394 S HN 0.853 nan 8.310 nan 0.000 0.506 395 T N 1.657 116.276 114.554 0.108 0.000 3.186 395 T HA 0.343 4.695 4.350 0.003 0.000 0.257 395 T C 0.279 175.230 174.700 0.419 0.000 1.029 395 T CA -0.330 61.920 62.100 0.250 0.000 0.916 395 T CB -0.173 68.805 68.868 0.183 0.000 1.041 395 T HN 0.546 nan 8.240 nan 0.000 0.562 396 K N 1.317 121.895 120.400 0.297 0.000 2.109 396 K HA 0.359 4.680 4.320 0.003 0.000 0.243 396 K C -0.162 176.618 176.600 0.300 0.000 1.006 396 K CA -0.721 55.717 56.287 0.251 0.000 0.917 396 K CB 0.563 33.167 32.500 0.174 0.000 1.081 396 K HN 0.086 nan 8.250 nan 0.000 0.468 397 N N 0.646 119.476 118.700 0.218 0.000 3.111 397 N HA 0.079 4.820 4.740 0.003 0.000 0.302 397 N C -0.814 174.936 175.510 0.400 0.000 1.317 397 N CA -0.437 52.781 53.050 0.280 0.000 1.151 397 N CB 0.376 38.938 38.487 0.126 0.000 1.456 397 N HN 0.420 nan 8.380 nan 0.000 0.547 398 A N 1.022 124.073 122.820 0.384 0.000 2.252 398 A HA 0.564 4.886 4.320 0.003 0.000 0.305 398 A C -2.229 175.509 177.584 0.256 0.000 1.097 398 A CA -1.600 50.644 52.037 0.345 0.000 0.849 398 A CB 0.339 19.459 19.000 0.201 0.000 1.142 398 A HN 0.098 nan 8.150 nan 0.000 0.499 399 P HA 0.064 nan 4.420 nan 0.000 0.266 399 P C -0.259 176.959 177.300 -0.137 0.000 1.193 399 P CA 0.260 63.027 63.100 -0.556 0.000 0.770 399 P CB 0.309 31.741 31.700 -0.447 0.000 0.836 400 S N 1.799 117.436 115.700 -0.105 0.000 2.573 400 S HA 0.248 4.719 4.470 0.003 0.000 0.297 400 S C 1.640 176.310 174.600 0.116 0.000 1.280 400 S CA 1.007 59.253 58.200 0.077 0.000 1.061 400 S CB -0.633 62.626 63.200 0.097 0.000 0.812 400 S HN 0.949 nan 8.310 nan 0.000 0.500 401 G N 2.443 111.364 108.800 0.203 0.000 2.205 401 G HA2 -0.287 3.675 3.960 0.003 0.000 0.261 401 G HA3 -0.287 3.675 3.960 0.003 0.000 0.261 401 G C 0.224 175.261 174.900 0.229 0.000 0.980 401 G CA 0.249 45.536 45.100 0.313 0.000 0.632 401 G HN 0.800 nan 8.290 nan 0.000 0.533 402 T N 1.949 116.583 114.554 0.134 0.000 2.871 402 T HA 0.423 4.775 4.350 0.003 0.000 0.296 402 T C 0.466 175.203 174.700 0.062 0.000 0.998 402 T CA 0.207 62.364 62.100 0.095 0.000 1.162 402 T CB 1.190 70.110 68.868 0.087 0.000 0.947 402 T HN 0.244 nan 8.240 nan 0.000 0.536 403 L N 3.846 125.093 121.223 0.040 0.000 2.399 403 L HA 0.380 4.722 4.340 0.003 0.000 0.265 403 L C 0.290 177.157 176.870 -0.005 0.000 1.089 403 L CA -0.391 54.439 54.840 -0.016 0.000 0.802 403 L CB 1.058 43.102 42.059 -0.025 0.000 1.180 403 L HN 0.375 nan 8.230 nan 0.000 0.454 404 V N 2.529 122.425 119.914 -0.030 0.000 2.557 404 V HA 0.311 4.432 4.120 0.003 0.000 0.301 404 V C 1.203 177.294 176.094 -0.004 0.000 1.026 404 V CA 1.562 63.854 62.300 -0.014 0.000 1.137 404 V CB 0.119 31.923 31.823 -0.032 0.000 0.917 404 V HN 1.029 nan 8.190 nan 0.000 0.484 405 G N 3.965 112.771 108.800 0.010 0.000 2.258 405 G HA2 -0.197 3.765 3.960 0.003 0.000 0.233 405 G HA3 -0.197 3.765 3.960 0.003 0.000 0.233 405 G C 0.023 174.935 174.900 0.021 0.000 1.006 405 G CA 0.029 45.136 45.100 0.012 0.000 0.620 405 G HN 0.673 nan 8.290 nan 0.000 0.511 406 D N 0.539 120.955 120.400 0.026 0.000 2.390 406 D HA 0.243 4.885 4.640 0.003 0.000 0.236 406 D C 1.461 177.785 176.300 0.039 0.000 1.189 406 D CA 0.484 54.505 54.000 0.034 0.000 0.887 406 D CB 0.638 41.464 40.800 0.043 0.000 1.198 406 D HN 0.387 nan 8.370 nan 0.000 0.444 407 K N 1.112 121.535 120.400 0.039 0.000 2.020 407 K HA -0.229 4.092 4.320 0.003 0.000 0.212 407 K C 1.277 177.908 176.600 0.051 0.000 1.050 407 K CA 1.338 57.650 56.287 0.041 0.000 0.929 407 K CB 0.123 32.646 32.500 0.039 0.000 0.714 407 K HN 0.315 nan 8.250 nan 0.000 0.443 408 E N 0.665 120.899 120.200 0.058 0.000 2.209 408 E HA -0.215 4.137 4.350 0.003 0.000 0.196 408 E C 1.590 178.241 176.600 0.085 0.000 0.993 408 E CA 1.460 57.905 56.400 0.076 0.000 0.819 408 E CB -0.191 29.553 29.700 0.074 0.000 0.745 408 E HN 0.511 nan 8.360 nan 0.000 0.477 409 D N 0.133 120.576 120.400 0.072 0.000 2.289 409 D HA -0.035 4.607 4.640 0.003 0.000 0.207 409 D C 1.531 177.868 176.300 0.062 0.000 0.966 409 D CA 0.393 54.437 54.000 0.073 0.000 0.868 409 D CB 0.127 40.962 40.800 0.059 0.000 0.943 409 D HN -0.082 nan 8.370 nan 0.000 0.514 410 R N -0.250 120.282 120.500 0.052 0.000 2.313 410 R HA 0.123 4.465 4.340 0.003 0.000 0.199 410 R C 0.219 176.547 176.300 0.047 0.000 0.958 410 R CA -0.075 56.051 56.100 0.044 0.000 1.047 410 R CB 0.073 30.394 30.300 0.036 0.000 0.955 410 R HN -0.121 nan 8.270 nan 0.000 0.481 411 K N 1.494 121.928 120.400 0.057 0.000 2.489 411 K HA -0.077 4.245 4.320 0.003 0.000 0.278 411 K C 0.469 177.099 176.600 0.050 0.000 1.000 411 K CA 0.523 56.844 56.287 0.057 0.000 1.012 411 K CB 0.508 33.051 32.500 0.072 0.000 0.903 411 K HN 0.108 nan 8.250 nan 0.000 0.485 412 E N 1.907 122.132 120.200 0.042 0.000 1.997 412 E HA -0.170 4.182 4.350 0.003 0.000 0.201 412 E C -0.203 176.418 176.600 0.036 0.000 1.011 412 E CA 1.675 58.096 56.400 0.035 0.000 0.847 412 E CB -0.045 29.672 29.700 0.029 0.000 0.787 412 E HN 0.658 nan 8.360 nan 0.000 0.472 413 D N 1.279 121.698 120.400 0.033 0.000 2.767 413 D HA 0.173 4.814 4.640 0.003 0.000 0.241 413 D C -0.610 175.710 176.300 0.034 0.000 1.187 413 D CA -0.183 53.835 54.000 0.029 0.000 0.999 413 D CB 0.281 41.094 40.800 0.021 0.000 1.042 413 D HN -0.048 nan 8.370 nan 0.000 0.510 414 L N 1.631 122.881 121.223 0.046 0.000 2.295 414 L HA 0.276 4.617 4.340 0.003 0.000 0.285 414 L C 0.396 177.297 176.870 0.050 0.000 1.035 414 L CA -0.389 54.485 54.840 0.056 0.000 0.806 414 L CB 1.667 43.775 42.059 0.082 0.000 1.214 414 L HN 0.180 nan 8.230 nan 0.000 0.426 415 S N 2.420 118.140 115.700 0.034 0.000 2.641 415 S HA 0.507 4.979 4.470 0.003 0.000 0.261 415 S C 0.249 174.860 174.600 0.017 0.000 1.257 415 S CA -0.515 57.694 58.200 0.015 0.000 0.983 415 S CB 0.957 64.145 63.200 -0.019 0.000 0.990 415 S HN 0.637 nan 8.310 nan 0.000 0.572 416 S N 0.466 116.157 115.700 -0.016 0.000 2.569 416 S HA 0.332 4.803 4.470 0.003 0.000 0.215 416 S C -0.665 173.795 174.600 -0.233 0.000 1.096 416 S CA -0.559 57.609 58.200 -0.054 0.000 1.183 416 S CB -0.227 63.066 63.200 0.154 0.000 1.324 416 S HN 0.542 nan 8.310 nan 0.000 0.421 417 I N 3.300 123.663 120.570 -0.344 0.000 2.371 417 I HA 0.340 4.512 4.170 0.003 0.000 0.290 417 I C 0.082 175.794 176.117 -0.676 0.000 1.028 417 I CA 0.044 61.112 61.300 -0.388 0.000 1.345 417 I CB 0.138 37.941 38.000 -0.328 0.000 1.407 417 I HN 0.326 nan 8.210 nan 0.000 0.501 418 H N 4.832 123.784 119.070 -0.198 0.000 2.589 418 H HA 0.251 4.809 4.556 0.003 0.000 0.351 418 H C -1.117 174.018 175.328 -0.321 0.000 1.074 418 H CA -0.565 55.314 56.048 -0.282 0.000 1.203 418 H CB 1.302 30.948 29.762 -0.194 0.000 1.558 418 H HN 0.471 nan 8.280 nan 0.000 0.522 419 W N 2.916 124.007 121.300 -0.348 0.000 2.315 419 W HA 0.428 5.090 4.660 0.003 0.000 0.316 419 W C 0.390 176.987 176.519 0.131 0.000 1.211 419 W CA -0.445 56.851 57.345 -0.082 0.000 1.201 419 W CB 0.829 30.133 29.460 -0.260 0.000 1.184 419 W HN 0.201 nan 8.180 nan 0.000 0.544 420 R N 2.769 123.572 120.500 0.505 0.000 2.686 420 R HA 0.365 4.706 4.340 0.003 0.000 0.283 420 R C -1.165 175.442 176.300 0.513 0.000 0.978 420 R CA -1.519 54.800 56.100 0.366 0.000 0.897 420 R CB 1.195 31.477 30.300 -0.029 0.000 1.192 420 R HN 0.408 nan 8.270 nan 0.000 0.457 421 F N 2.421 122.508 119.950 0.227 0.000 2.443 421 F HA 0.194 4.723 4.527 0.002 0.000 0.353 421 F C -0.036 175.719 175.800 -0.076 0.000 1.101 421 F CA -0.074 57.876 58.000 -0.083 0.000 1.226 421 F CB 0.890 39.832 39.000 -0.097 0.000 1.140 421 F HN 0.175 nan 8.300 nan 0.000 0.557 422 Q N 6.029 125.355 119.800 -0.789 0.000 2.508 422 Q HA 0.152 4.493 4.340 0.003 0.000 0.247 422 Q C 0.970 176.315 176.000 -1.091 0.000 1.047 422 Q CA -0.532 54.894 55.803 -0.629 0.000 0.783 422 Q CB 1.390 29.990 28.738 -0.230 0.000 1.172 422 Q HN 0.757 nan 8.270 nan 0.000 0.515 423 R N 2.408 122.185 120.500 -1.206 0.000 2.154 423 R HA -0.219 4.123 4.340 0.003 0.000 0.248 423 R C 0.802 176.866 176.300 -0.393 0.000 1.155 423 R CA 2.007 57.558 56.100 -0.915 0.000 0.979 423 R CB 0.269 30.290 30.300 -0.466 0.000 0.869 423 R HN 0.419 nan 8.270 nan 0.000 0.452 424 E N 0.199 120.226 120.200 -0.289 0.000 2.153 424 E HA -0.127 4.224 4.350 0.003 0.000 0.194 424 E C 1.949 178.494 176.600 -0.091 0.000 0.988 424 E CA 1.359 57.668 56.400 -0.151 0.000 0.811 424 E CB -0.329 29.304 29.700 -0.112 0.000 0.746 424 E HN 0.359 nan 8.360 nan 0.000 0.466 425 L N -0.167 121.009 121.223 -0.078 0.000 2.141 425 L HA -0.088 4.253 4.340 0.003 0.000 0.209 425 L C 2.346 179.348 176.870 0.220 0.000 1.094 425 L CA 1.004 55.901 54.840 0.096 0.000 0.763 425 L CB -0.455 41.707 42.059 0.171 0.000 0.908 425 L HN 0.397 nan 8.230 nan 0.000 0.437 426 W N 1.817 123.042 121.300 -0.125 0.000 2.409 426 W HA -0.165 4.496 4.660 0.001 0.000 0.299 426 W C 1.700 178.167 176.519 -0.087 0.000 1.203 426 W CA 0.976 58.192 57.345 -0.215 0.000 1.298 426 W CB 0.034 29.348 29.460 -0.244 0.000 1.127 426 W HN 0.220 nan 8.180 nan 0.000 0.528 427 D N 0.755 121.001 120.400 -0.256 0.000 2.178 427 D HA -0.186 4.456 4.640 0.003 0.000 0.201 427 D C 1.487 177.627 176.300 -0.267 0.000 0.980 427 D CA 1.552 55.350 54.000 -0.337 0.000 0.842 427 D CB -0.427 40.273 40.800 -0.167 0.000 0.948 427 D HN 0.488 nan 8.370 nan 0.000 0.472 428 E N 0.450 120.561 120.200 -0.148 0.000 2.479 428 E HA -0.005 4.347 4.350 0.003 0.000 0.193 428 E C 0.365 176.933 176.600 -0.054 0.000 1.049 428 E CA -0.252 56.098 56.400 -0.083 0.000 0.870 428 E CB 0.250 29.934 29.700 -0.025 0.000 0.944 428 E HN 0.088 nan 8.360 nan 0.000 0.492 429 E N 2.013 122.169 120.200 -0.074 0.000 2.558 429 E HA -0.131 4.220 4.350 0.003 0.000 0.255 429 E C 0.513 177.097 176.600 -0.026 0.000 0.968 429 E CA 0.483 56.909 56.400 0.043 0.000 0.939 429 E CB 0.469 30.200 29.700 0.053 0.000 0.921 429 E HN -0.189 nan 8.360 nan 0.000 0.477 430 K N 3.729 124.158 120.400 0.048 0.000 2.354 430 K HA 0.125 4.447 4.320 0.003 0.000 0.194 430 K C 0.541 177.176 176.600 0.059 0.000 1.038 430 K CA 0.487 56.792 56.287 0.029 0.000 1.052 430 K CB 0.512 33.032 32.500 0.035 0.000 0.861 430 K HN 0.583 nan 8.250 nan 0.000 0.535 431 E N -0.122 120.138 120.200 0.099 0.000 2.306 431 E HA 0.151 4.502 4.350 0.003 0.000 0.201 431 E C 0.219 176.910 176.600 0.152 0.000 0.874 431 E CA -0.012 56.464 56.400 0.128 0.000 0.972 431 E CB 0.661 30.441 29.700 0.132 0.000 0.957 431 E HN -0.026 nan 8.360 nan 0.000 0.492 432 I N 3.119 123.803 120.570 0.190 0.000 2.428 432 I HA 0.157 4.328 4.170 0.003 0.000 0.289 432 I C 0.420 176.698 176.117 0.267 0.000 1.019 432 I CA -0.454 61.014 61.300 0.280 0.000 1.351 432 I CB 0.813 39.122 38.000 0.516 0.000 1.412 432 I HN -0.150 nan 8.210 nan 0.000 0.513 433 V N 4.801 124.863 119.914 0.246 0.000 3.102 433 V HA 0.628 4.749 4.120 0.003 0.000 0.312 433 V C -0.215 176.015 176.094 0.226 0.000 1.135 433 V CA -1.016 61.414 62.300 0.216 0.000 1.022 433 V CB 2.070 33.959 31.823 0.109 0.000 1.056 433 V HN 0.559 nan 8.190 nan 0.000 0.436 434 L N 0.000 121.349 121.223 0.210 0.000 2.949 434 L HA 0.000 4.342 4.340 0.003 0.000 0.249 434 L CA 0.000 54.889 54.840 0.082 0.000 0.813 434 L CB 0.000 42.097 42.059 0.063 0.000 0.961 434 L HN 0.000 nan 8.230 nan 0.000 0.502