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 3gni_1_B DATA FIRST_RESID -15 DATA SEQUENCE AHHHHHHMEN LYFQXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXSSFLP EGGCYELLTV IGKGFEDLMT DATA SEQUENCE VNLARYKPTG EYVTVRRINL EACSNEMVTF LQGELHVSKL FNHPNIVPYR DATA SEQUENCE ATFIADNELW VVTSFMAYGS AKDLICTHFM DGMNELAIAY ILQGVLKALD DATA SEQUENCE YIHHMGYVHR SVKASHILIS VDGKVYLSGL RSNLSMISHG QRQRVVHDFP DATA SEQUENCE KYSVKVLPWL SPEVLQQNLQ GYDAKSDIYS VGITACELAN GHVPFKDMPA DATA SEQUENCE TQMLLEKXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXFSPHFHH FVEQCLQRNP DARPSASTLL NHSFFKQIXX DATA SEQUENCE XASEALPELL RPVTPITXXX XXXXXXXXXX XXXXXXXXXX EVDDWEF 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 -15 A HA 0.000 nan 4.320 nan 0.000 0.244 -15 A C 0.000 177.594 177.584 0.017 0.000 1.274 -15 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 -15 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 -14 H N -1.178 117.901 119.070 0.014 0.000 2.812 -14 H HA 0.837 5.389 4.556 -0.005 0.000 0.355 -14 H C -0.355 174.947 175.328 -0.043 0.000 1.207 -14 H CA -0.843 55.232 56.048 0.045 0.000 1.217 -14 H CB 0.831 30.623 29.762 0.051 0.000 1.874 -14 H HN 0.412 nan 8.280 nan 0.000 0.581 -13 H N -0.799 118.500 119.070 0.382 0.000 2.472 -13 H HA 0.224 4.789 4.556 0.016 0.000 0.287 -13 H C -0.470 174.959 175.328 0.169 0.000 1.112 -13 H CA -0.252 55.931 56.048 0.225 0.000 1.021 -13 H CB 0.076 29.875 29.762 0.062 0.000 1.635 -13 H HN 0.628 nan 8.280 nan 0.000 0.559 -12 H N -0.408 118.959 119.070 0.495 0.000 2.502 -12 H HA 0.098 4.663 4.556 0.014 0.000 0.268 -12 H C 0.285 175.732 175.328 0.197 0.000 1.177 -12 H CA 0.047 56.310 56.048 0.359 0.000 0.961 -12 H CB 0.245 30.031 29.762 0.040 0.000 1.737 -12 H HN 0.592 nan 8.280 nan 0.000 0.569 -11 H N -0.278 119.064 119.070 0.453 0.000 2.551 -11 H HA -0.052 4.510 4.556 0.010 0.000 0.266 -11 H C 1.867 177.338 175.328 0.239 0.000 0.977 -11 H CA 0.462 56.681 56.048 0.285 0.000 1.163 -11 H CB 0.268 30.121 29.762 0.151 0.000 1.381 -11 H HN 0.519 nan 8.280 nan 0.000 0.581 -10 H N -1.232 117.973 119.070 0.225 0.000 2.566 -10 H HA -0.022 4.541 4.556 0.012 0.000 0.280 -10 H C 1.305 176.729 175.328 0.160 0.000 1.042 -10 H CA 0.400 56.539 56.048 0.151 0.000 1.168 -10 H CB -0.424 29.407 29.762 0.114 0.000 1.340 -10 H HN 0.474 nan 8.280 nan 0.000 0.597 -9 H N 0.615 119.548 119.070 -0.228 0.000 2.357 -9 H HA -0.102 4.467 4.556 0.022 0.000 0.301 -9 H C 2.417 177.679 175.328 -0.111 0.000 1.082 -9 H CA 1.775 57.684 56.048 -0.232 0.000 1.342 -9 H CB -0.020 29.664 29.762 -0.131 0.000 1.389 -9 H HN 0.214 nan 8.280 nan 0.000 0.511 -8 M N 0.679 120.179 119.600 -0.167 0.000 2.089 -8 M HA -0.228 4.260 4.480 0.013 0.000 0.257 -8 M C 2.021 178.089 176.300 -0.386 0.000 1.071 -8 M CA 2.210 57.350 55.300 -0.267 0.000 1.096 -8 M CB -0.584 31.899 32.600 -0.195 0.000 1.330 -8 M HN 0.599 nan 8.290 nan 0.000 0.403 -7 E N -0.746 119.299 120.200 -0.258 0.000 2.170 -7 E HA -0.166 4.192 4.350 0.013 0.000 0.191 -7 E C 1.689 178.410 176.600 0.201 0.000 0.981 -7 E CA 0.493 56.832 56.400 -0.103 0.000 0.830 -7 E CB -0.078 29.645 29.700 0.039 0.000 0.775 -7 E HN 0.496 nan 8.360 nan 0.000 0.470 -6 N N 0.650 119.362 118.700 0.020 0.000 2.137 -6 N HA -0.121 4.626 4.740 0.013 0.000 0.190 -6 N C -0.126 175.443 175.510 0.099 0.000 1.017 -6 N CA 1.135 54.208 53.050 0.038 0.000 0.859 -6 N CB 0.038 38.426 38.487 -0.165 0.000 1.002 -6 N HN 0.101 nan 8.380 nan 0.000 0.428 -5 L N -3.800 117.438 121.223 0.024 0.000 2.556 -5 L HA 0.396 4.744 4.340 0.013 0.000 0.257 -5 L C -0.379 176.608 176.870 0.194 0.000 0.955 -5 L CA -1.199 53.719 54.840 0.130 0.000 0.850 -5 L CB 1.152 43.244 42.059 0.055 0.000 1.398 -5 L HN 0.244 nan 8.230 nan 0.000 0.412 -4 Y N -0.972 119.290 120.300 -0.064 0.000 3.486 -4 Y HA 0.226 4.784 4.550 0.013 0.000 0.369 -4 Y C -1.070 174.713 175.900 -0.195 0.000 0.978 -4 Y CA -0.711 57.307 58.100 -0.136 0.000 0.982 -4 Y CB -1.451 36.890 38.460 -0.198 0.000 1.231 -4 Y HN 0.302 nan 8.280 nan 0.000 0.439 -3 F N 5.485 125.173 119.950 -0.437 0.000 2.499 -3 F HA 0.436 4.970 4.527 0.012 0.000 0.353 -3 F C 0.462 176.177 175.800 -0.142 0.000 1.196 -3 F CA -0.106 57.678 58.000 -0.361 0.000 1.244 -3 F CB 0.301 39.137 39.000 -0.274 0.000 1.577 -3 F HN 0.093 nan 8.300 nan 0.000 0.614 61 S N 1.009 116.695 115.700 -0.023 0.000 2.593 61 S HA 0.622 5.100 4.470 0.013 0.000 0.269 61 S C -0.818 173.831 174.600 0.082 0.000 1.334 61 S CA -0.253 57.927 58.200 -0.033 0.000 1.015 61 S CB -0.125 63.105 63.200 0.050 0.000 0.912 61 S HN 0.371 nan 8.310 nan 0.000 0.541 62 F N 0.539 120.485 119.950 -0.006 0.000 2.397 62 F HA 0.407 4.943 4.527 0.014 0.000 0.331 62 F C 0.318 176.188 175.800 0.117 0.000 1.090 62 F CA -2.063 55.896 58.000 -0.070 0.000 1.065 62 F CB 0.210 39.060 39.000 -0.250 0.000 1.184 62 F HN 0.243 nan 8.300 nan 0.000 0.499 63 L N 5.304 126.779 121.223 0.419 0.000 2.559 63 L HA 0.098 4.445 4.340 0.013 0.000 0.274 63 L C -1.800 175.168 176.870 0.162 0.000 1.205 63 L CA -1.862 53.116 54.840 0.230 0.000 0.907 63 L CB -0.336 41.809 42.059 0.143 0.000 1.153 63 L HN 0.280 nan 8.230 nan 0.000 0.490 64 P HA 0.222 nan 4.420 nan 0.000 0.214 64 P C -0.957 175.814 177.300 -0.881 0.000 1.826 64 P CA -0.136 62.842 63.100 -0.203 0.000 0.977 64 P CB 0.130 31.872 31.700 0.071 0.000 1.930 65 E N -0.410 119.169 120.200 -1.034 0.000 2.291 65 E HA 0.350 4.708 4.350 0.013 0.000 0.276 65 E C 1.105 177.401 176.600 -0.507 0.000 0.896 65 E CA -0.848 55.089 56.400 -0.773 0.000 0.774 65 E CB 1.403 30.913 29.700 -0.315 0.000 1.227 65 E HN 0.037 nan 8.360 nan 0.000 0.413 66 G N 2.451 111.034 108.800 -0.362 0.000 2.513 66 G HA2 -0.318 3.649 3.960 0.013 0.000 0.219 66 G HA3 -0.318 3.649 3.960 0.013 0.000 0.219 66 G C 1.305 176.317 174.900 0.187 0.000 1.160 66 G CA 1.012 46.101 45.100 -0.019 0.000 0.767 66 G HN 0.654 nan 8.290 nan 0.000 0.571 67 G N -0.248 108.559 108.800 0.012 0.000 2.479 67 G HA2 -0.221 3.747 3.960 0.013 0.000 0.220 67 G HA3 -0.221 3.747 3.960 0.013 0.000 0.220 67 G C 1.651 176.529 174.900 -0.036 0.000 1.115 67 G CA 1.163 46.267 45.100 0.007 0.000 0.757 67 G HN 0.483 nan 8.290 nan 0.000 0.560 68 C N -0.598 118.624 119.300 -0.130 0.000 2.472 68 C HA 0.242 4.709 4.460 0.013 0.000 0.278 68 C C 0.252 174.926 174.990 -0.527 0.000 1.447 68 C CA -0.545 58.217 59.018 -0.427 0.000 1.773 68 C CB -1.298 26.089 27.740 -0.587 0.000 1.793 68 C HN 0.388 nan 8.230 nan 0.000 0.544 69 Y N 0.290 120.711 120.300 0.201 0.000 2.352 69 Y HA 0.429 4.986 4.550 0.012 0.000 0.339 69 Y C 0.142 176.151 175.900 0.182 0.000 0.992 69 Y CA -0.634 57.611 58.100 0.242 0.000 1.100 69 Y CB 0.478 39.181 38.460 0.405 0.000 1.192 69 Y HN 0.058 nan 8.280 nan 0.000 0.458 70 E N 3.705 124.032 120.200 0.212 0.000 2.055 70 E HA 0.269 4.627 4.350 0.013 0.000 0.274 70 E C -1.361 175.319 176.600 0.132 0.000 0.949 70 E CA -0.900 55.587 56.400 0.144 0.000 0.775 70 E CB 0.682 30.422 29.700 0.065 0.000 1.097 70 E HN 0.527 nan 8.360 nan 0.000 0.404 71 L N 5.644 126.939 121.223 0.120 0.000 2.477 71 L HA 0.011 4.359 4.340 0.013 0.000 0.272 71 L C 0.501 177.379 176.870 0.013 0.000 1.157 71 L CA 0.526 55.389 54.840 0.037 0.000 0.889 71 L CB -0.005 42.061 42.059 0.012 0.000 1.158 71 L HN 0.597 nan 8.230 nan 0.000 0.473 72 L N 1.565 122.775 121.223 -0.021 0.000 2.719 72 L HA 0.478 4.825 4.340 0.013 0.000 0.182 72 L C 0.947 177.778 176.870 -0.065 0.000 1.940 72 L CA -0.300 54.518 54.840 -0.037 0.000 2.839 72 L CB -0.885 41.145 42.059 -0.049 0.000 2.949 72 L HN 0.487 nan 8.230 nan 0.000 0.669 73 T N 0.611 115.112 114.554 -0.089 0.000 2.903 73 T HA 0.271 4.629 4.350 0.013 0.000 0.314 73 T C 0.245 174.896 174.700 -0.082 0.000 1.078 73 T CA -0.562 61.492 62.100 -0.077 0.000 1.114 73 T CB 0.502 69.321 68.868 -0.081 0.000 0.987 73 T HN 0.169 nan 8.240 nan 0.000 0.548 74 V N 3.590 123.470 119.914 -0.057 0.000 2.521 74 V HA 0.084 4.212 4.120 0.013 0.000 0.286 74 V C 1.449 177.522 176.094 -0.035 0.000 1.034 74 V CA 0.131 62.401 62.300 -0.050 0.000 1.045 74 V CB -0.177 31.626 31.823 -0.032 0.000 0.974 74 V HN 0.898 nan 8.190 nan 0.000 0.480 75 I N 1.748 122.301 120.570 -0.029 0.000 4.070 75 I HA 0.687 4.865 4.170 0.013 0.000 0.328 75 I C 0.782 176.913 176.117 0.023 0.000 1.298 75 I CA 0.350 61.657 61.300 0.011 0.000 1.173 75 I CB 0.507 38.540 38.000 0.055 0.000 1.051 75 I HN 0.636 nan 8.210 nan 0.000 0.409 76 G N 0.789 109.592 108.800 0.006 0.000 2.495 76 G HA2 0.570 4.538 3.960 0.013 0.000 0.294 76 G HA3 0.570 4.538 3.960 0.013 0.000 0.294 76 G C -2.117 172.788 174.900 0.009 0.000 1.397 76 G CA -0.753 44.356 45.100 0.016 0.000 0.790 76 G HN 0.047 nan 8.290 nan 0.000 0.486 77 K N -1.218 119.196 120.400 0.024 0.000 2.523 77 K HA 0.761 5.089 4.320 0.013 0.000 0.257 77 K C 0.063 176.697 176.600 0.057 0.000 0.932 77 K CA 0.281 56.587 56.287 0.031 0.000 0.812 77 K CB 2.210 34.727 32.500 0.029 0.000 1.326 77 K HN 1.331 nan 8.250 nan 0.000 0.433 78 G N 0.727 109.575 108.800 0.081 0.000 2.604 78 G HA2 0.305 4.273 3.960 0.013 0.000 0.242 78 G HA3 0.305 4.273 3.960 0.013 0.000 0.242 78 G C -1.286 173.732 174.900 0.196 0.000 1.208 78 G CA -0.498 44.679 45.100 0.130 0.000 0.912 78 G HN 0.631 nan 8.290 nan 0.000 0.502 79 F N 1.578 121.564 119.950 0.060 0.000 2.594 79 F HA -0.215 4.321 4.527 0.014 0.000 0.208 79 F C 1.065 176.891 175.800 0.043 0.000 1.032 79 F CA 0.970 59.007 58.000 0.061 0.000 0.877 79 F CB -1.158 37.863 39.000 0.035 0.000 0.814 79 F HN 0.647 nan 8.300 nan 0.000 0.844 80 E N 0.871 121.021 120.200 -0.084 0.000 2.476 80 E HA -0.314 4.043 4.350 0.013 0.000 0.251 80 E C 0.577 177.121 176.600 -0.092 0.000 1.130 80 E CA 1.157 57.472 56.400 -0.143 0.000 0.736 80 E CB -1.348 28.161 29.700 -0.318 0.000 1.298 80 E HN 0.816 nan 8.360 nan 0.000 0.400 81 D N -1.998 118.394 120.400 -0.015 0.000 3.077 81 D HA -0.223 4.425 4.640 0.013 0.000 0.212 81 D C 0.923 177.229 176.300 0.010 0.000 1.125 81 D CA 1.337 55.341 54.000 0.006 0.000 0.970 81 D CB -1.174 39.626 40.800 -0.000 0.000 1.110 81 D HN 0.431 nan 8.370 nan 0.000 0.419 82 L N -0.858 120.375 121.223 0.017 0.000 2.554 82 L HA 0.242 4.590 4.340 0.013 0.000 0.225 82 L C 1.271 178.208 176.870 0.111 0.000 1.104 82 L CA 0.164 55.036 54.840 0.055 0.000 0.866 82 L CB 0.130 42.210 42.059 0.036 0.000 1.047 82 L HN 0.099 nan 8.230 nan 0.000 0.468 83 M N 0.574 120.253 119.600 0.132 0.000 2.205 83 M HA 0.324 4.812 4.480 0.013 0.000 0.344 83 M C -0.881 175.434 176.300 0.026 0.000 1.085 83 M CA -0.101 55.250 55.300 0.086 0.000 1.001 83 M CB 1.641 34.310 32.600 0.115 0.000 1.626 83 M HN -0.178 nan 8.290 nan 0.000 0.442 84 T N 4.420 118.958 114.554 -0.027 0.000 2.767 84 T HA 0.475 4.833 4.350 0.013 0.000 0.284 84 T C -0.607 174.029 174.700 -0.107 0.000 0.973 84 T CA -0.548 61.518 62.100 -0.057 0.000 0.996 84 T CB 1.133 69.959 68.868 -0.071 0.000 0.927 84 T HN 0.507 nan 8.240 nan 0.000 0.456 85 V N 4.761 124.626 119.914 -0.082 0.000 2.350 85 V HA 0.368 4.496 4.120 0.013 0.000 0.276 85 V C 0.072 176.102 176.094 -0.108 0.000 1.028 85 V CA -0.887 61.352 62.300 -0.101 0.000 0.860 85 V CB 0.703 32.494 31.823 -0.053 0.000 0.990 85 V HN 0.809 nan 8.190 nan 0.000 0.453 86 N N 3.082 121.683 118.700 -0.164 0.000 2.405 86 N HA 0.614 5.362 4.740 0.013 0.000 0.299 86 N C -0.736 174.677 175.510 -0.162 0.000 1.075 86 N CA -0.722 52.229 53.050 -0.165 0.000 0.884 86 N CB 2.112 40.466 38.487 -0.222 0.000 1.194 86 N HN 0.643 nan 8.380 nan 0.000 0.491 87 L N 2.231 123.341 121.223 -0.187 0.000 2.397 87 L HA 0.679 5.026 4.340 0.013 0.000 0.271 87 L C -0.606 176.149 176.870 -0.193 0.000 1.148 87 L CA 0.209 54.861 54.840 -0.313 0.000 0.825 87 L CB 0.291 42.038 42.059 -0.520 0.000 1.117 87 L HN 0.641 nan 8.230 nan 0.000 0.456 88 A N 5.289 128.040 122.820 -0.116 0.000 2.556 88 A HA 0.680 5.008 4.320 0.013 0.000 0.294 88 A C -1.012 176.679 177.584 0.179 0.000 1.091 88 A CA -0.861 51.209 52.037 0.054 0.000 0.704 88 A CB 1.193 20.257 19.000 0.107 0.000 1.300 88 A HN 0.750 nan 8.150 nan 0.000 0.406 89 R N 1.108 121.711 120.500 0.172 0.000 2.229 89 R HA 0.327 4.675 4.340 0.013 0.000 0.332 89 R C -1.524 174.833 176.300 0.094 0.000 0.989 89 R CA -0.456 55.704 56.100 0.101 0.000 0.842 89 R CB 0.467 30.774 30.300 0.012 0.000 1.119 89 R HN 0.723 nan 8.270 nan 0.000 0.456 90 Y N 5.626 125.857 120.300 -0.116 0.000 2.674 90 Y HA 0.007 4.564 4.550 0.013 0.000 0.354 90 Y C 0.651 176.373 175.900 -0.297 0.000 1.089 90 Y CA 0.085 57.995 58.100 -0.317 0.000 1.444 90 Y CB 0.537 38.686 38.460 -0.519 0.000 1.187 90 Y HN 0.651 nan 8.280 nan 0.000 0.523 91 K N 4.692 124.779 120.400 -0.521 0.000 2.074 91 K HA -0.154 4.173 4.320 0.013 0.000 0.209 91 K C -0.720 175.577 176.600 -0.504 0.000 1.048 91 K CA 1.922 57.953 56.287 -0.426 0.000 0.926 91 K CB -1.035 31.266 32.500 -0.331 0.000 0.713 91 K HN 0.507 nan 8.250 nan 0.000 0.444 92 P HA -0.090 nan 4.420 nan 0.000 0.228 92 P C 0.721 177.797 177.300 -0.375 0.000 1.151 92 P CA 1.301 64.056 63.100 -0.574 0.000 0.770 92 P CB 0.100 31.386 31.700 -0.690 0.000 0.786 93 T N -7.745 106.597 114.554 -0.353 0.000 3.041 93 T HA 0.394 4.752 4.350 0.013 0.000 0.276 93 T C 1.573 176.199 174.700 -0.122 0.000 0.948 93 T CA 0.434 62.454 62.100 -0.133 0.000 0.885 93 T CB -0.227 68.656 68.868 0.025 0.000 1.175 93 T HN 0.131 nan 8.240 nan 0.000 0.529 94 G N 1.976 110.670 108.800 -0.176 0.000 2.228 94 G HA2 -0.340 3.628 3.960 0.013 0.000 0.270 94 G HA3 -0.340 3.628 3.960 0.013 0.000 0.270 94 G C -0.043 174.736 174.900 -0.202 0.000 0.976 94 G CA 0.622 45.615 45.100 -0.178 0.000 0.636 94 G HN 0.962 nan 8.290 nan 0.000 0.542 95 E N -0.054 120.084 120.200 -0.103 0.000 2.398 95 E HA 0.302 4.660 4.350 0.013 0.000 0.263 95 E C -0.312 176.273 176.600 -0.025 0.000 1.046 95 E CA -0.668 55.697 56.400 -0.059 0.000 0.908 95 E CB 0.227 29.970 29.700 0.071 0.000 0.963 95 E HN 0.412 nan 8.360 nan 0.000 0.431 96 Y N 2.468 122.799 120.300 0.051 0.000 2.319 96 Y HA 0.264 4.822 4.550 0.012 0.000 0.328 96 Y C 0.517 176.468 175.900 0.085 0.000 1.133 96 Y CA -0.649 57.451 58.100 -0.001 0.000 1.265 96 Y CB 1.214 39.635 38.460 -0.065 0.000 1.218 96 Y HN 0.350 nan 8.280 nan 0.000 0.508 97 V N -0.554 119.497 119.914 0.230 0.000 3.182 97 V HA 0.619 4.747 4.120 0.013 0.000 0.308 97 V C -0.635 175.520 176.094 0.102 0.000 1.240 97 V CA -0.928 61.508 62.300 0.227 0.000 1.063 97 V CB 1.918 33.893 31.823 0.253 0.000 1.076 97 V HN 0.580 nan 8.190 nan 0.000 0.446 98 T N 1.529 116.144 114.554 0.100 0.000 2.771 98 T HA 0.669 5.027 4.350 0.013 0.000 0.281 98 T C -0.533 174.098 174.700 -0.115 0.000 0.982 98 T CA -0.264 61.837 62.100 0.001 0.000 0.978 98 T CB 1.276 70.164 68.868 0.034 0.000 0.930 98 T HN 0.742 nan 8.240 nan 0.000 0.447 99 V N 5.171 124.959 119.914 -0.210 0.000 2.384 99 V HA 0.435 4.563 4.120 0.013 0.000 0.287 99 V C 0.161 176.021 176.094 -0.390 0.000 1.020 99 V CA -0.941 61.134 62.300 -0.375 0.000 0.850 99 V CB 1.208 32.693 31.823 -0.563 0.000 0.987 99 V HN 0.729 nan 8.190 nan 0.000 0.436 100 R N 4.843 125.124 120.500 -0.366 0.000 2.229 100 R HA 0.648 4.995 4.340 0.013 0.000 0.328 100 R C -0.443 175.643 176.300 -0.355 0.000 1.009 100 R CA -0.473 55.450 56.100 -0.296 0.000 0.864 100 R CB 1.315 31.483 30.300 -0.220 0.000 1.085 100 R HN 0.610 nan 8.270 nan 0.000 0.453 101 R N 3.537 123.841 120.500 -0.326 0.000 2.480 101 R HA 0.513 4.861 4.340 0.013 0.000 0.306 101 R C -0.612 175.638 176.300 -0.083 0.000 0.958 101 R CA -0.591 55.330 56.100 -0.297 0.000 0.861 101 R CB 1.779 31.810 30.300 -0.448 0.000 1.171 101 R HN 0.459 nan 8.270 nan 0.000 0.445 102 I N 2.026 122.600 120.570 0.007 0.000 2.499 102 I HA 0.172 4.349 4.170 0.013 0.000 0.288 102 I C -0.472 175.705 176.117 0.101 0.000 1.048 102 I CA -1.048 60.294 61.300 0.069 0.000 1.062 102 I CB 2.074 40.120 38.000 0.076 0.000 1.238 102 I HN 0.449 nan 8.210 nan 0.000 0.426 103 N N 5.895 124.655 118.700 0.100 0.000 2.416 103 N HA 0.067 4.814 4.740 0.013 0.000 0.265 103 N C 0.531 176.097 175.510 0.092 0.000 1.195 103 N CA -0.091 53.017 53.050 0.096 0.000 0.943 103 N CB 1.000 39.535 38.487 0.080 0.000 1.115 103 N HN 0.499 nan 8.380 nan 0.000 0.481 104 L N 3.224 124.498 121.223 0.085 0.000 2.291 104 L HA -0.005 4.343 4.340 0.013 0.000 0.214 104 L C 2.010 178.921 176.870 0.068 0.000 1.120 104 L CA 1.017 55.904 54.840 0.078 0.000 0.799 104 L CB -0.967 41.132 42.059 0.065 0.000 0.925 104 L HN 0.597 nan 8.230 nan 0.000 0.446 105 E N 0.213 120.450 120.200 0.062 0.000 2.153 105 E HA -0.127 4.231 4.350 0.013 0.000 0.194 105 E C 2.033 178.662 176.600 0.049 0.000 0.988 105 E CA 1.196 57.627 56.400 0.052 0.000 0.811 105 E CB -0.010 29.720 29.700 0.048 0.000 0.746 105 E HN 0.348 nan 8.360 nan 0.000 0.466 106 A N -0.742 122.108 122.820 0.051 0.000 2.238 106 A HA 0.131 4.458 4.320 0.013 0.000 0.208 106 A C 0.540 178.146 177.584 0.036 0.000 1.177 106 A CA -0.007 52.053 52.037 0.038 0.000 0.804 106 A CB -0.320 18.700 19.000 0.032 0.000 0.823 106 A HN 0.282 nan 8.150 nan 0.000 0.482 107 C N 1.290 120.625 119.300 0.059 0.000 2.341 107 C HA 0.573 5.041 4.460 0.013 0.000 0.338 107 C C 1.338 176.365 174.990 0.062 0.000 1.257 107 C CA -0.574 58.486 59.018 0.070 0.000 1.883 107 C CB 0.559 28.368 27.740 0.116 0.000 2.334 107 C HN 0.656 nan 8.230 nan 0.000 0.524 108 S N 3.520 119.256 115.700 0.059 0.000 2.606 108 S HA 0.072 4.550 4.470 0.013 0.000 0.257 108 S C 1.035 175.686 174.600 0.085 0.000 1.327 108 S CA -0.079 58.164 58.200 0.072 0.000 0.984 108 S CB 0.481 63.731 63.200 0.083 0.000 0.941 108 S HN 0.754 nan 8.310 nan 0.000 0.576 109 N N 1.114 119.863 118.700 0.082 0.000 2.084 109 N HA -0.142 4.605 4.740 0.013 0.000 0.190 109 N C 1.690 177.266 175.510 0.110 0.000 1.030 109 N CA 1.663 54.763 53.050 0.083 0.000 0.849 109 N CB -0.800 37.728 38.487 0.069 0.000 1.012 109 N HN 0.886 nan 8.380 nan 0.000 0.423 110 E N 0.484 120.763 120.200 0.131 0.000 2.118 110 E HA -0.139 4.219 4.350 0.013 0.000 0.195 110 E C 1.829 178.576 176.600 0.246 0.000 0.992 110 E CA 1.031 57.541 56.400 0.184 0.000 0.804 110 E CB 0.002 29.820 29.700 0.196 0.000 0.741 110 E HN 0.308 nan 8.360 nan 0.000 0.458 111 M N -0.260 119.456 119.600 0.193 0.000 2.229 111 M HA -0.131 4.356 4.480 0.013 0.000 0.264 111 M C 2.194 178.611 176.300 0.196 0.000 1.063 111 M CA 0.781 56.180 55.300 0.165 0.000 1.114 111 M CB 0.190 32.832 32.600 0.071 0.000 1.387 111 M HN 0.057 nan 8.290 nan 0.000 0.420 112 V N -0.282 119.716 119.914 0.139 0.000 2.358 112 V HA -0.216 3.912 4.120 0.013 0.000 0.246 112 V C 2.270 178.417 176.094 0.087 0.000 1.047 112 V CA 2.084 64.439 62.300 0.092 0.000 1.035 112 V CB -0.978 30.889 31.823 0.073 0.000 0.658 112 V HN 0.473 nan 8.190 nan 0.000 0.452 113 T N 0.154 114.783 114.554 0.125 0.000 2.708 113 T HA -0.193 4.164 4.350 0.013 0.000 0.266 113 T C 1.706 176.499 174.700 0.154 0.000 1.037 113 T CA 1.913 64.085 62.100 0.120 0.000 1.146 113 T CB -0.398 68.552 68.868 0.137 0.000 0.865 113 T HN 0.420 nan 8.240 nan 0.000 0.435 114 F N 1.648 121.635 119.950 0.063 0.000 2.126 114 F HA -0.020 4.515 4.527 0.014 0.000 0.299 114 F C 1.905 177.682 175.800 -0.040 0.000 1.096 114 F CA 1.051 59.093 58.000 0.070 0.000 1.255 114 F CB -0.511 38.607 39.000 0.197 0.000 0.997 114 F HN 0.068 nan 8.300 nan 0.000 0.479 115 L N -0.476 120.698 121.223 -0.081 0.000 2.093 115 L HA -0.215 4.133 4.340 0.013 0.000 0.208 115 L C 2.430 179.190 176.870 -0.184 0.000 1.085 115 L CA 1.337 56.026 54.840 -0.251 0.000 0.755 115 L CB -0.761 41.171 42.059 -0.212 0.000 0.904 115 L HN 0.167 nan 8.230 nan 0.000 0.435 116 Q N -0.322 119.422 119.800 -0.093 0.000 2.167 116 Q HA -0.109 4.238 4.340 0.013 0.000 0.202 116 Q C 2.312 178.262 176.000 -0.083 0.000 0.970 116 Q CA 1.206 56.969 55.803 -0.068 0.000 0.855 116 Q CB -0.295 28.427 28.738 -0.028 0.000 0.911 116 Q HN 0.581 nan 8.270 nan 0.000 0.438 117 G N 0.992 109.729 108.800 -0.106 0.000 2.440 117 G HA2 -0.333 3.635 3.960 0.013 0.000 0.218 117 G HA3 -0.333 3.635 3.960 0.013 0.000 0.218 117 G C 1.183 175.984 174.900 -0.166 0.000 1.154 117 G CA 0.901 45.937 45.100 -0.107 0.000 0.767 117 G HN 0.399 nan 8.290 nan 0.000 0.552 118 E N 0.097 120.128 120.200 -0.281 0.000 2.118 118 E HA -0.110 4.247 4.350 0.013 0.000 0.195 118 E C 2.479 178.880 176.600 -0.332 0.000 0.992 118 E CA 0.751 56.953 56.400 -0.330 0.000 0.804 118 E CB -0.185 29.309 29.700 -0.343 0.000 0.741 118 E HN 0.509 nan 8.360 nan 0.000 0.458 119 L N -0.472 120.614 121.223 -0.229 0.000 2.109 119 L HA -0.115 4.233 4.340 0.013 0.000 0.207 119 L C 2.634 179.377 176.870 -0.213 0.000 1.086 119 L CA 1.243 55.956 54.840 -0.212 0.000 0.760 119 L CB -0.626 41.377 42.059 -0.094 0.000 0.910 119 L HN 0.249 nan 8.230 nan 0.000 0.437 120 H N 0.231 119.159 119.070 -0.236 0.000 2.293 120 H HA -0.128 4.433 4.556 0.009 0.000 0.300 120 H C 2.097 177.231 175.328 -0.324 0.000 1.082 120 H CA 1.961 57.881 56.048 -0.213 0.000 1.308 120 H CB -0.031 29.645 29.762 -0.143 0.000 1.375 120 H HN -0.024 nan 8.280 nan 0.000 0.495 121 V N 0.494 120.154 119.914 -0.423 0.000 2.515 121 V HA -0.228 3.900 4.120 0.013 0.000 0.250 121 V C 2.612 178.095 176.094 -1.018 0.000 1.058 121 V CA 1.777 63.614 62.300 -0.771 0.000 1.064 121 V CB -0.702 30.706 31.823 -0.691 0.000 0.675 121 V HN 0.725 nan 8.190 nan 0.000 0.461 122 S N -0.668 114.565 115.700 -0.778 0.000 2.428 122 S HA -0.093 4.385 4.470 0.013 0.000 0.230 122 S C 1.867 176.152 174.600 -0.525 0.000 1.014 122 S CA 0.631 58.364 58.200 -0.780 0.000 0.957 122 S CB -0.237 62.149 63.200 -1.357 0.000 0.784 122 S HN 0.469 nan 8.310 nan 0.000 0.499 123 K N 0.992 121.120 120.400 -0.453 0.000 2.365 123 K HA 0.285 4.612 4.320 0.013 0.000 0.197 123 K C 1.772 178.226 176.600 -0.243 0.000 1.042 123 K CA 0.314 56.435 56.287 -0.277 0.000 0.987 123 K CB -0.328 32.041 32.500 -0.219 0.000 0.779 123 K HN 0.438 nan 8.250 nan 0.000 0.484 124 L N -0.257 120.736 121.223 -0.384 0.000 2.313 124 L HA 0.051 4.399 4.340 0.013 0.000 0.214 124 L C 0.788 177.711 176.870 0.088 0.000 1.119 124 L CA 0.485 55.178 54.840 -0.244 0.000 0.809 124 L CB -0.021 41.790 42.059 -0.413 0.000 0.933 124 L HN -0.012 nan 8.230 nan 0.000 0.449 125 F N 0.221 120.130 119.950 -0.068 0.000 2.408 125 F HA 0.251 4.785 4.527 0.012 0.000 0.344 125 F C 0.463 176.262 175.800 -0.001 0.000 1.112 125 F CA -0.742 57.300 58.000 0.070 0.000 1.096 125 F CB 0.953 39.960 39.000 0.012 0.000 1.129 125 F HN -0.030 nan 8.300 nan 0.000 0.486 126 N N 3.592 122.396 118.700 0.173 0.000 2.558 126 N HA 0.142 4.889 4.740 0.013 0.000 0.285 126 N C -1.928 173.442 175.510 -0.233 0.000 1.112 126 N CA -0.298 52.751 53.050 -0.002 0.000 0.857 126 N CB 1.018 39.531 38.487 0.043 0.000 1.376 126 N HN 0.738 nan 8.380 nan 0.000 0.526 127 H N 3.430 122.282 119.070 -0.365 0.000 3.038 127 H HA 0.264 4.827 4.556 0.011 0.000 0.362 127 H C -2.305 172.885 175.328 -0.230 0.000 1.167 127 H CA -1.045 54.717 56.048 -0.476 0.000 1.197 127 H CB 2.628 31.853 29.762 -0.895 0.000 1.840 127 H HN 0.332 nan 8.280 nan 0.000 0.540 128 P HA -0.058 nan 4.420 nan 0.000 0.219 128 P C 0.068 177.207 177.300 -0.268 0.000 1.146 128 P CA 1.358 64.255 63.100 -0.337 0.000 0.808 128 P CB 0.299 31.744 31.700 -0.424 0.000 0.779 129 N N -1.507 117.162 118.700 -0.053 0.000 2.214 129 N HA 0.205 4.953 4.740 0.013 0.000 0.214 129 N C -0.142 175.410 175.510 0.071 0.000 1.132 129 N CA -0.086 52.909 53.050 -0.092 0.000 0.856 129 N CB 0.223 38.703 38.487 -0.012 0.000 1.020 129 N HN 0.127 nan 8.380 nan 0.000 0.509 130 I N 0.601 121.279 120.570 0.179 0.000 2.433 130 I HA 0.189 4.366 4.170 0.013 0.000 0.292 130 I C -0.102 176.212 176.117 0.329 0.000 1.001 130 I CA -1.140 60.278 61.300 0.197 0.000 1.119 130 I CB 2.085 40.129 38.000 0.072 0.000 1.289 130 I HN -0.182 nan 8.210 nan 0.000 0.438 131 V N 9.270 129.364 119.914 0.301 0.000 2.509 131 V HA 0.103 4.231 4.120 0.013 0.000 0.297 131 V C -1.993 174.190 176.094 0.149 0.000 1.014 131 V CA -0.821 61.548 62.300 0.115 0.000 1.127 131 V CB 0.470 32.293 31.823 0.000 0.000 0.925 131 V HN 0.536 nan 8.190 nan 0.000 0.480 132 P HA 0.293 nan 4.420 nan 0.000 0.275 132 P C -1.448 175.916 177.300 0.107 0.000 1.227 132 P CA -0.032 63.123 63.100 0.091 0.000 0.781 132 P CB 0.318 32.009 31.700 -0.014 0.000 0.906 133 Y N 1.704 121.945 120.300 -0.098 0.000 2.323 133 Y HA 0.385 4.944 4.550 0.014 0.000 0.331 133 Y C 1.605 177.425 175.900 -0.132 0.000 1.092 133 Y CA -0.247 57.791 58.100 -0.104 0.000 1.150 133 Y CB 1.628 40.031 38.460 -0.094 0.000 1.200 133 Y HN 0.283 nan 8.280 nan 0.000 0.472 134 R N 1.286 121.762 120.500 -0.041 0.000 2.287 134 R HA 0.622 4.969 4.340 0.013 0.000 0.197 134 R C -0.774 175.505 176.300 -0.035 0.000 0.900 134 R CA 0.448 56.428 56.100 -0.200 0.000 1.052 134 R CB 0.870 30.853 30.300 -0.529 0.000 1.117 134 R HN 0.672 nan 8.270 nan 0.000 0.568 135 A N -1.160 121.727 122.820 0.111 0.000 2.594 135 A HA 0.562 4.889 4.320 0.013 0.000 0.296 135 A C -1.319 176.398 177.584 0.221 0.000 1.056 135 A CA -0.462 51.726 52.037 0.252 0.000 0.693 135 A CB 1.630 20.913 19.000 0.471 0.000 1.278 135 A HN -0.069 nan 8.150 nan 0.000 0.408 136 T N 1.439 116.152 114.554 0.266 0.000 3.071 136 T HA 0.755 5.112 4.350 0.013 0.000 0.311 136 T C -1.369 173.485 174.700 0.257 0.000 1.042 136 T CA -0.203 61.976 62.100 0.132 0.000 1.028 136 T CB 0.201 69.118 68.868 0.082 0.000 1.068 136 T HN 1.707 nan 8.240 nan 0.000 0.451 137 F N 3.416 123.423 119.950 0.095 0.000 2.713 137 F HA 0.738 5.271 4.527 0.011 0.000 0.311 137 F C -1.639 174.173 175.800 0.020 0.000 1.141 137 F CA -1.604 56.426 58.000 0.051 0.000 0.939 137 F CB 0.831 39.858 39.000 0.045 0.000 1.325 137 F HN 0.234 nan 8.300 nan 0.000 0.453 138 I N 2.515 123.195 120.570 0.183 0.000 2.325 138 I HA 0.534 4.711 4.170 0.013 0.000 0.291 138 I C 0.074 176.206 176.117 0.024 0.000 1.019 138 I CA -0.837 60.493 61.300 0.050 0.000 1.302 138 I CB 0.594 38.621 38.000 0.046 0.000 1.401 138 I HN 0.858 nan 8.210 nan 0.000 0.485 139 A N 6.097 128.780 122.820 -0.229 0.000 2.277 139 A HA 0.327 4.655 4.320 0.013 0.000 0.318 139 A C -0.047 177.424 177.584 -0.188 0.000 1.339 139 A CA -0.696 51.111 52.037 -0.382 0.000 0.875 139 A CB 0.215 18.499 19.000 -1.192 0.000 1.158 139 A HN 0.656 nan 8.150 nan 0.000 0.514 140 D N 1.833 122.180 120.400 -0.090 0.000 2.525 140 D HA -0.060 4.588 4.640 0.013 0.000 0.235 140 D C 1.246 177.552 176.300 0.011 0.000 1.137 140 D CA 2.134 56.119 54.000 -0.024 0.000 0.868 140 D CB 0.293 41.087 40.800 -0.009 0.000 1.180 140 D HN 0.943 nan 8.370 nan 0.000 0.465 141 N N 1.099 119.815 118.700 0.027 0.000 2.920 141 N HA -0.222 4.526 4.740 0.013 0.000 0.199 141 N C -0.908 174.646 175.510 0.073 0.000 0.997 141 N CA 1.241 54.320 53.050 0.049 0.000 1.034 141 N CB -0.612 37.905 38.487 0.050 0.000 0.977 141 N HN 0.462 nan 8.380 nan 0.000 0.579 142 E N 0.390 120.644 120.200 0.090 0.000 2.183 142 E HA 0.397 4.755 4.350 0.013 0.000 0.271 142 E C -1.010 175.678 176.600 0.146 0.000 0.919 142 E CA -1.018 55.480 56.400 0.164 0.000 0.781 142 E CB 1.984 31.889 29.700 0.342 0.000 1.140 142 E HN 0.249 nan 8.360 nan 0.000 0.402 143 L N 3.563 124.867 121.223 0.134 0.000 2.361 143 L HA 0.240 4.588 4.340 0.013 0.000 0.278 143 L C -1.471 175.497 176.870 0.163 0.000 1.113 143 L CA -0.052 54.836 54.840 0.080 0.000 0.849 143 L CB -0.034 42.034 42.059 0.015 0.000 1.155 143 L HN 0.446 nan 8.230 nan 0.000 0.452 144 W N 5.238 126.290 121.300 -0.414 0.000 2.429 144 W HA 0.622 5.289 4.660 0.012 0.000 0.314 144 W C -0.898 175.252 176.519 -0.614 0.000 1.062 144 W CA -0.805 56.171 57.345 -0.615 0.000 1.211 144 W CB 1.715 30.532 29.460 -1.073 0.000 1.305 144 W HN 0.184 nan 8.180 nan 0.000 0.476 145 V N 4.663 124.422 119.914 -0.258 0.000 2.483 145 V HA 0.455 4.582 4.120 0.013 0.000 0.297 145 V C -0.567 175.380 176.094 -0.245 0.000 1.027 145 V CA -1.100 61.081 62.300 -0.198 0.000 0.855 145 V CB 1.634 33.382 31.823 -0.124 0.000 0.995 145 V HN 0.194 nan 8.190 nan 0.000 0.424 146 V N 4.557 124.371 119.914 -0.167 0.000 2.398 146 V HA 0.726 4.854 4.120 0.013 0.000 0.286 146 V C 0.372 176.381 176.094 -0.141 0.000 1.026 146 V CA -0.226 61.997 62.300 -0.128 0.000 0.868 146 V CB 1.872 33.707 31.823 0.019 0.000 0.982 146 V HN 1.042 nan 8.190 nan 0.000 0.443 147 T N 0.767 115.215 114.554 -0.177 0.000 2.907 147 T HA 0.556 4.914 4.350 0.013 0.000 0.290 147 T C -0.036 174.630 174.700 -0.056 0.000 1.066 147 T CA -0.703 61.263 62.100 -0.223 0.000 1.012 147 T CB 1.778 70.389 68.868 -0.428 0.000 1.184 147 T HN 0.474 nan 8.240 nan 0.000 0.522 148 S N 0.218 115.870 115.700 -0.079 0.000 2.572 148 S HA 0.365 4.843 4.470 0.013 0.000 0.279 148 S C -0.570 174.045 174.600 0.025 0.000 1.341 148 S CA -0.666 57.539 58.200 0.008 0.000 1.043 148 S CB -0.514 62.639 63.200 -0.078 0.000 0.887 148 S HN 0.557 nan 8.310 nan 0.000 0.516 149 F N 5.809 125.741 119.950 -0.030 0.000 2.420 149 F HA 0.457 4.991 4.527 0.012 0.000 0.352 149 F C -0.179 175.588 175.800 -0.054 0.000 1.108 149 F CA -0.850 57.124 58.000 -0.043 0.000 1.162 149 F CB 0.538 39.539 39.000 0.002 0.000 1.118 149 F HN 0.353 nan 8.300 nan 0.000 0.510 150 M N 7.433 126.615 119.600 -0.697 0.000 2.055 150 M HA 0.305 4.792 4.480 0.013 0.000 0.347 150 M C 0.907 176.650 176.300 -0.928 0.000 1.123 150 M CA -0.330 54.612 55.300 -0.596 0.000 1.035 150 M CB 0.273 32.703 32.600 -0.283 0.000 1.484 150 M HN 0.802 nan 8.290 nan 0.000 0.428 151 A N 2.503 124.826 122.820 -0.827 0.000 2.121 151 A HA -0.097 4.231 4.320 0.013 0.000 0.218 151 A C 1.223 178.547 177.584 -0.433 0.000 1.154 151 A CA 1.265 52.859 52.037 -0.739 0.000 0.679 151 A CB -0.439 18.352 19.000 -0.349 0.000 0.795 151 A HN 0.778 nan 8.150 nan 0.000 0.458 152 Y N -0.402 119.774 120.300 -0.207 0.000 2.468 152 Y HA 0.353 4.910 4.550 0.012 0.000 0.268 152 Y C 1.798 177.652 175.900 -0.076 0.000 1.177 152 Y CA 0.091 58.137 58.100 -0.091 0.000 1.265 152 Y CB -0.105 38.326 38.460 -0.048 0.000 1.103 152 Y HN 0.496 nan 8.280 nan 0.000 0.522 153 G N 0.698 109.478 108.800 -0.034 0.000 2.575 153 G HA2 -0.323 3.645 3.960 0.013 0.000 0.267 153 G HA3 -0.323 3.645 3.960 0.013 0.000 0.267 153 G C 0.119 175.039 174.900 0.034 0.000 1.264 153 G CA -0.069 45.025 45.100 -0.011 0.000 0.935 153 G HN 0.564 nan 8.290 nan 0.000 0.568 154 S N -0.210 115.520 115.700 0.050 0.000 2.672 154 S HA 0.710 5.188 4.470 0.013 0.000 0.276 154 S C 1.756 176.395 174.600 0.065 0.000 1.207 154 S CA 0.557 58.790 58.200 0.056 0.000 1.002 154 S CB 1.591 64.821 63.200 0.050 0.000 0.998 154 S HN 2.317 nan 8.310 nan 0.000 0.542 155 A N 1.576 124.427 122.820 0.051 0.000 1.986 155 A HA -0.125 4.202 4.320 0.013 0.000 0.220 155 A C 2.091 179.721 177.584 0.077 0.000 1.171 155 A CA 2.158 54.223 52.037 0.047 0.000 0.640 155 A CB -0.984 18.035 19.000 0.031 0.000 0.811 155 A HN 0.864 nan 8.150 nan 0.000 0.451 156 K N 0.261 120.705 120.400 0.073 0.000 2.057 156 K HA -0.115 4.212 4.320 0.013 0.000 0.206 156 K C 1.440 178.103 176.600 0.105 0.000 1.050 156 K CA 1.704 58.045 56.287 0.090 0.000 0.935 156 K CB -0.349 32.190 32.500 0.064 0.000 0.715 156 K HN 0.428 nan 8.250 nan 0.000 0.439 157 D N 0.487 120.944 120.400 0.095 0.000 2.116 157 D HA -0.206 4.442 4.640 0.013 0.000 0.193 157 D C 1.953 178.341 176.300 0.147 0.000 0.998 157 D CA 1.359 55.423 54.000 0.106 0.000 0.836 157 D CB -0.198 40.658 40.800 0.093 0.000 0.951 157 D HN 0.208 nan 8.370 nan 0.000 0.449 158 L N 0.429 121.757 121.223 0.175 0.000 2.046 158 L HA -0.138 4.210 4.340 0.013 0.000 0.208 158 L C 2.636 179.718 176.870 0.353 0.000 1.077 158 L CA 0.653 55.656 54.840 0.272 0.000 0.747 158 L CB -0.284 41.917 42.059 0.236 0.000 0.896 158 L HN 0.010 nan 8.230 nan 0.000 0.432 159 I N -0.832 119.899 120.570 0.268 0.000 2.163 159 I HA -0.389 3.789 4.170 0.013 0.000 0.243 159 I C 2.560 178.796 176.117 0.199 0.000 1.085 159 I CA 1.418 62.874 61.300 0.261 0.000 1.347 159 I CB -0.377 37.734 38.000 0.185 0.000 1.044 159 I HN 0.404 nan 8.210 nan 0.000 0.408 160 C N -0.641 118.752 119.300 0.155 0.000 2.435 160 C HA -0.133 4.335 4.460 0.013 0.000 0.279 160 C C 2.966 178.016 174.990 0.098 0.000 1.321 160 C CA 1.399 60.484 59.018 0.113 0.000 1.752 160 C CB -1.056 26.742 27.740 0.097 0.000 1.959 160 C HN 0.518 nan 8.230 nan 0.000 0.500 161 T N -2.586 112.045 114.554 0.127 0.000 3.043 161 T HA -0.036 4.321 4.350 0.013 0.000 0.263 161 T C 1.484 176.253 174.700 0.115 0.000 1.094 161 T CA 1.342 63.509 62.100 0.112 0.000 1.127 161 T CB -0.136 68.805 68.868 0.123 0.000 0.905 161 T HN 0.752 nan 8.240 nan 0.000 0.490 162 H N -1.618 117.436 119.070 -0.027 0.000 1.690 162 H HA 0.167 4.731 4.556 0.013 0.000 0.139 162 H C -0.339 174.848 175.328 -0.236 0.000 1.095 162 H CA -0.010 55.915 56.048 -0.206 0.000 1.028 162 H CB -0.254 29.256 29.762 -0.420 0.000 0.687 162 H HN 0.304 nan 8.280 nan 0.000 0.294 163 F N 2.593 122.651 119.950 0.180 0.000 2.859 163 F HA 0.188 4.722 4.527 0.013 0.000 0.315 163 F C 1.961 177.805 175.800 0.073 0.000 1.207 163 F CA -0.049 58.029 58.000 0.130 0.000 1.370 163 F CB -0.122 38.972 39.000 0.157 0.000 1.314 163 F HN 0.078 nan 8.300 nan 0.000 0.555 164 M N -0.280 119.389 119.600 0.114 0.000 2.267 164 M HA -0.208 4.280 4.480 0.013 0.000 0.263 164 M C 1.529 177.903 176.300 0.123 0.000 1.063 164 M CA 1.408 56.768 55.300 0.100 0.000 1.090 164 M CB -0.151 32.468 32.600 0.032 0.000 1.392 164 M HN 0.112 nan 8.290 nan 0.000 0.422 165 D N 0.219 120.694 120.400 0.124 0.000 2.328 165 D HA 0.206 4.853 4.640 0.013 0.000 0.221 165 D C 0.396 176.804 176.300 0.180 0.000 1.072 165 D CA 0.604 54.685 54.000 0.135 0.000 0.850 165 D CB 0.218 41.076 40.800 0.096 0.000 0.922 165 D HN 0.379 nan 8.370 nan 0.000 0.516 166 G N 0.305 109.230 108.800 0.209 0.000 2.629 166 G HA2 -0.160 3.807 3.960 0.013 0.000 0.686 166 G HA3 -0.160 3.807 3.960 0.013 0.000 0.686 166 G C -0.366 174.672 174.900 0.230 0.000 1.232 166 G CA -0.534 44.688 45.100 0.203 0.000 0.803 166 G HN 0.099 nan 8.290 nan 0.000 0.638 167 M N 1.117 120.784 119.600 0.111 0.000 2.359 167 M HA 0.322 4.809 4.480 0.013 0.000 0.322 167 M C 0.850 177.169 176.300 0.032 0.000 1.166 167 M CA -0.854 54.410 55.300 -0.059 0.000 1.067 167 M CB 0.920 33.363 32.600 -0.261 0.000 1.523 167 M HN 0.784 nan 8.290 nan 0.000 0.467 168 N N 0.509 119.193 118.700 -0.026 0.000 2.416 168 N HA -0.041 4.707 4.740 0.013 0.000 0.246 168 N C 0.215 175.718 175.510 -0.010 0.000 1.260 168 N CA -0.139 52.925 53.050 0.024 0.000 0.897 168 N CB 0.381 38.878 38.487 0.016 0.000 1.110 168 N HN 0.697 nan 8.380 nan 0.000 0.439 169 E N 0.210 120.421 120.200 0.019 0.000 2.106 169 E HA -0.123 4.234 4.350 0.013 0.000 0.192 169 E C 1.403 177.909 176.600 -0.157 0.000 0.984 169 E CA 0.432 56.786 56.400 -0.076 0.000 0.806 169 E CB 0.028 29.737 29.700 0.015 0.000 0.750 169 E HN 0.631 nan 8.360 nan 0.000 0.458 170 L N 0.368 121.528 121.223 -0.105 0.000 2.042 170 L HA -0.200 4.147 4.340 0.013 0.000 0.210 170 L C 2.506 179.362 176.870 -0.024 0.000 1.076 170 L CA 1.325 56.103 54.840 -0.103 0.000 0.749 170 L CB -0.405 41.647 42.059 -0.011 0.000 0.893 170 L HN 0.212 nan 8.230 nan 0.000 0.432 171 A N 0.263 123.067 122.820 -0.026 0.000 1.883 171 A HA -0.251 4.076 4.320 0.013 0.000 0.217 171 A C 2.071 179.633 177.584 -0.037 0.000 1.186 171 A CA 1.907 53.922 52.037 -0.037 0.000 0.624 171 A CB -0.760 18.134 19.000 -0.177 0.000 0.822 171 A HN 0.480 nan 8.150 nan 0.000 0.444 172 I N -0.338 120.180 120.570 -0.088 0.000 2.286 172 I HA -0.285 3.893 4.170 0.013 0.000 0.248 172 I C 2.943 179.060 176.117 0.001 0.000 1.115 172 I CA 0.984 62.249 61.300 -0.058 0.000 1.392 172 I CB -0.356 37.556 38.000 -0.146 0.000 1.065 172 I HN 0.376 nan 8.210 nan 0.000 0.418 173 A N 0.316 123.037 122.820 -0.164 0.000 1.877 173 A HA -0.230 4.097 4.320 0.013 0.000 0.216 173 A C 2.157 179.675 177.584 -0.111 0.000 1.186 173 A CA 1.507 53.351 52.037 -0.321 0.000 0.620 173 A CB -0.992 17.481 19.000 -0.879 0.000 0.822 173 A HN 0.356 nan 8.150 nan 0.000 0.443 174 Y N -0.073 120.161 120.300 -0.109 0.000 2.181 174 Y HA -0.163 4.394 4.550 0.012 0.000 0.288 174 Y C 2.258 178.102 175.900 -0.093 0.000 1.146 174 Y CA 1.603 59.638 58.100 -0.109 0.000 1.164 174 Y CB -0.392 37.990 38.460 -0.129 0.000 0.982 174 Y HN 0.225 nan 8.280 nan 0.000 0.515 175 I N -0.692 119.930 120.570 0.087 0.000 2.202 175 I HA -0.309 3.868 4.170 0.013 0.000 0.242 175 I C 2.027 178.169 176.117 0.042 0.000 1.091 175 I CA 1.356 62.676 61.300 0.034 0.000 1.368 175 I CB -0.420 37.586 38.000 0.010 0.000 1.058 175 I HN 0.179 nan 8.210 nan 0.000 0.410 176 L N 0.011 121.298 121.223 0.106 0.000 2.291 176 L HA -0.165 4.183 4.340 0.013 0.000 0.214 176 L C 2.561 179.459 176.870 0.046 0.000 1.120 176 L CA 0.782 55.724 54.840 0.170 0.000 0.799 176 L CB -0.464 41.797 42.059 0.337 0.000 0.925 176 L HN 0.378 nan 8.230 nan 0.000 0.446 177 Q N 0.343 120.058 119.800 -0.143 0.000 2.050 177 Q HA -0.168 4.179 4.340 0.013 0.000 0.202 177 Q C 2.168 178.027 176.000 -0.236 0.000 0.980 177 Q CA 1.765 57.286 55.803 -0.470 0.000 0.840 177 Q CB -0.174 28.254 28.738 -0.517 0.000 0.898 177 Q HN 0.503 nan 8.270 nan 0.000 0.424 178 G N 0.010 108.731 108.800 -0.132 0.000 2.418 178 G HA2 -0.221 3.747 3.960 0.013 0.000 0.217 178 G HA3 -0.221 3.747 3.960 0.013 0.000 0.217 178 G C 1.427 176.275 174.900 -0.088 0.000 1.158 178 G CA 0.968 46.005 45.100 -0.105 0.000 0.771 178 G HN 0.299 nan 8.290 nan 0.000 0.545 179 V N 0.457 120.334 119.914 -0.061 0.000 2.407 179 V HA -0.110 4.017 4.120 0.013 0.000 0.248 179 V C 2.802 178.854 176.094 -0.071 0.000 1.055 179 V CA 1.202 63.471 62.300 -0.053 0.000 1.049 179 V CB -0.332 31.489 31.823 -0.004 0.000 0.662 179 V HN 0.229 nan 8.190 nan 0.000 0.455 180 L N -0.337 120.852 121.223 -0.058 0.000 2.072 180 L HA -0.078 4.269 4.340 0.013 0.000 0.205 180 L C 2.338 179.152 176.870 -0.093 0.000 1.079 180 L CA 1.729 56.539 54.840 -0.051 0.000 0.752 180 L CB -0.971 41.070 42.059 -0.029 0.000 0.906 180 L HN 0.276 nan 8.230 nan 0.000 0.436 181 K N -0.902 119.434 120.400 -0.106 0.000 2.063 181 K HA -0.170 4.157 4.320 0.013 0.000 0.208 181 K C 2.086 178.542 176.600 -0.241 0.000 1.048 181 K CA 1.453 57.695 56.287 -0.074 0.000 0.928 181 K CB -0.280 32.236 32.500 0.027 0.000 0.713 181 K HN 0.337 nan 8.250 nan 0.000 0.442 182 A N 1.378 124.022 122.820 -0.294 0.000 1.877 182 A HA -0.139 4.188 4.320 0.013 0.000 0.216 182 A C 2.123 179.486 177.584 -0.370 0.000 1.186 182 A CA 1.259 53.015 52.037 -0.469 0.000 0.620 182 A CB -0.667 18.192 19.000 -0.236 0.000 0.822 182 A HN 0.170 nan 8.150 nan 0.000 0.443 183 L N -0.614 120.435 121.223 -0.290 0.000 2.083 183 L HA -0.200 4.148 4.340 0.013 0.000 0.209 183 L C 2.394 178.960 176.870 -0.507 0.000 1.083 183 L CA 1.611 56.189 54.840 -0.436 0.000 0.752 183 L CB -0.543 41.315 42.059 -0.336 0.000 0.899 183 L HN 0.425 nan 8.230 nan 0.000 0.433 184 D N -0.544 119.735 120.400 -0.203 0.000 2.084 184 D HA -0.278 4.369 4.640 0.013 0.000 0.194 184 D C 2.031 178.377 176.300 0.076 0.000 0.990 184 D CA 1.429 55.439 54.000 0.017 0.000 0.826 184 D CB -0.121 40.705 40.800 0.045 0.000 0.971 184 D HN 0.314 nan 8.370 nan 0.000 0.453 185 Y N 0.783 120.937 120.300 -0.245 0.000 2.114 185 Y HA -0.156 4.400 4.550 0.011 0.000 0.284 185 Y C 2.301 178.034 175.900 -0.278 0.000 1.143 185 Y CA 1.738 59.671 58.100 -0.278 0.000 1.135 185 Y CB -0.388 37.754 38.460 -0.530 0.000 0.980 185 Y HN -0.018 nan 8.280 nan 0.000 0.499 186 I N -0.124 120.289 120.570 -0.262 0.000 2.194 186 I HA -0.427 3.750 4.170 0.013 0.000 0.246 186 I C 2.195 178.317 176.117 0.009 0.000 1.093 186 I CA 2.124 63.227 61.300 -0.328 0.000 1.355 186 I CB -0.602 37.234 38.000 -0.273 0.000 1.046 186 I HN 0.410 nan 8.210 nan 0.000 0.413 187 H N -1.503 117.579 119.070 0.019 0.000 2.395 187 H HA -0.141 4.422 4.556 0.012 0.000 0.299 187 H C 2.180 177.489 175.328 -0.032 0.000 1.070 187 H CA 1.071 57.135 56.048 0.026 0.000 1.356 187 H CB -0.047 29.721 29.762 0.010 0.000 1.401 187 H HN 0.375 nan 8.280 nan 0.000 0.524 188 H N -0.240 118.847 119.070 0.027 0.000 2.456 188 H HA -0.059 4.503 4.556 0.011 0.000 0.296 188 H C 1.718 177.011 175.328 -0.058 0.000 1.079 188 H CA 0.949 56.974 56.048 -0.038 0.000 1.322 188 H CB 0.200 29.905 29.762 -0.095 0.000 1.388 188 H HN 0.257 nan 8.280 nan 0.000 0.538 189 M N -0.558 119.058 119.600 0.028 0.000 2.659 189 M HA 0.150 4.638 4.480 0.013 0.000 0.243 189 M C 1.023 177.462 176.300 0.232 0.000 1.111 189 M CA 0.884 56.251 55.300 0.112 0.000 1.070 189 M CB -0.460 32.229 32.600 0.148 0.000 1.525 189 M HN 0.497 nan 8.290 nan 0.000 0.517 190 G N 0.797 109.678 108.800 0.136 0.000 2.182 190 G HA2 -0.273 3.695 3.960 0.013 0.000 0.248 190 G HA3 -0.273 3.695 3.960 0.013 0.000 0.248 190 G C -0.502 174.354 174.900 -0.073 0.000 1.042 190 G CA -0.134 44.968 45.100 0.004 0.000 0.775 190 G HN 0.477 nan 8.290 nan 0.000 0.501 191 Y N -1.695 118.686 120.300 0.135 0.000 2.562 191 Y HA 0.642 5.198 4.550 0.009 0.000 0.343 191 Y C 0.512 176.557 175.900 0.242 0.000 1.025 191 Y CA -1.219 56.993 58.100 0.186 0.000 1.082 191 Y CB 2.283 40.916 38.460 0.287 0.000 1.264 191 Y HN 0.125 nan 8.280 nan 0.000 0.478 192 V N 2.105 122.254 119.914 0.391 0.000 2.581 192 V HA 0.134 4.261 4.120 0.013 0.000 0.303 192 V C 0.699 177.022 176.094 0.383 0.000 1.041 192 V CA -0.650 61.881 62.300 0.385 0.000 0.907 192 V CB 1.419 33.428 31.823 0.310 0.000 0.994 192 V HN 0.920 nan 8.190 nan 0.000 0.442 193 H N 4.393 123.642 119.070 0.297 0.000 2.268 193 H HA 0.025 4.589 4.556 0.013 0.000 0.304 193 H C 1.228 176.664 175.328 0.180 0.000 1.064 193 H CA 2.203 58.375 56.048 0.207 0.000 1.316 193 H CB 0.343 30.195 29.762 0.151 0.000 1.386 193 H HN 0.704 nan 8.280 nan 0.000 0.496 194 R N -1.085 119.641 120.500 0.376 0.000 3.728 194 R HA -0.120 4.228 4.340 0.013 0.000 0.478 194 R C 0.320 176.784 176.300 0.273 0.000 0.932 194 R CA 0.862 57.106 56.100 0.241 0.000 1.317 194 R CB -2.238 28.152 30.300 0.151 0.000 1.987 194 R HN 0.498 nan 8.270 nan 0.000 0.509 195 S N -1.345 114.666 115.700 0.518 0.000 2.949 195 S HA 0.257 4.735 4.470 0.013 0.000 0.246 195 S C 0.031 174.827 174.600 0.326 0.000 0.899 195 S CA -0.549 57.889 58.200 0.396 0.000 1.091 195 S CB 0.800 64.243 63.200 0.405 0.000 1.199 195 S HN 0.043 nan 8.310 nan 0.000 0.507 196 V N 3.752 123.727 119.914 0.103 0.000 2.450 196 V HA 0.376 4.504 4.120 0.013 0.000 0.281 196 V C 0.310 176.324 176.094 -0.133 0.000 1.019 196 V CA 0.481 62.726 62.300 -0.092 0.000 1.062 196 V CB -0.614 31.160 31.823 -0.081 0.000 0.979 196 V HN 0.784 nan 8.190 nan 0.000 0.477 197 K N 3.609 123.857 120.400 -0.254 0.000 2.615 197 K HA 0.746 5.074 4.320 0.013 0.000 0.291 197 K C 0.535 177.003 176.600 -0.219 0.000 1.017 197 K CA -0.350 55.625 56.287 -0.520 0.000 0.882 197 K CB 1.560 33.191 32.500 -1.449 0.000 1.522 197 K HN 0.246 nan 8.250 nan 0.000 0.412 198 A N 0.811 123.576 122.820 -0.091 0.000 1.972 198 A HA -0.165 4.162 4.320 0.013 0.000 0.219 198 A C 2.015 179.578 177.584 -0.036 0.000 1.169 198 A CA 2.261 54.299 52.037 0.002 0.000 0.635 198 A CB -1.040 18.011 19.000 0.086 0.000 0.810 198 A HN 0.818 nan 8.150 nan 0.000 0.446 199 S N -1.378 114.238 115.700 -0.140 0.000 2.561 199 S HA -0.073 4.405 4.470 0.013 0.000 0.225 199 S C 0.967 175.542 174.600 -0.042 0.000 0.977 199 S CA 0.876 59.006 58.200 -0.117 0.000 0.926 199 S CB -0.742 62.347 63.200 -0.185 0.000 0.769 199 S HN 0.762 nan 8.310 nan 0.000 0.533 200 H N 0.149 119.182 119.070 -0.062 0.000 2.488 200 H HA 0.496 5.060 4.556 0.014 0.000 0.294 200 H C -0.700 174.627 175.328 -0.002 0.000 1.088 200 H CA -0.497 55.541 56.048 -0.018 0.000 1.086 200 H CB 0.216 29.973 29.762 -0.007 0.000 1.569 200 H HN 0.370 nan 8.280 nan 0.000 0.548 201 I N 2.098 122.732 120.570 0.107 0.000 2.439 201 I HA 0.241 4.418 4.170 0.013 0.000 0.285 201 I C -0.932 175.233 176.117 0.080 0.000 1.021 201 I CA -0.485 60.863 61.300 0.080 0.000 1.091 201 I CB 2.118 40.146 38.000 0.047 0.000 1.242 201 I HN 0.010 nan 8.210 nan 0.000 0.439 202 L N 6.893 128.181 121.223 0.108 0.000 2.346 202 L HA 0.661 5.009 4.340 0.013 0.000 0.274 202 L C -0.732 176.224 176.870 0.142 0.000 1.007 202 L CA -0.741 54.156 54.840 0.095 0.000 0.818 202 L CB 2.365 44.456 42.059 0.055 0.000 1.284 202 L HN 0.456 nan 8.230 nan 0.000 0.424 203 I N 1.279 121.908 120.570 0.099 0.000 2.447 203 I HA 0.274 4.451 4.170 0.013 0.000 0.287 203 I C 0.251 176.457 176.117 0.147 0.000 1.023 203 I CA -0.160 61.208 61.300 0.113 0.000 1.083 203 I CB 2.189 40.196 38.000 0.012 0.000 1.245 203 I HN 0.687 nan 8.210 nan 0.000 0.434 204 S N 4.495 120.303 115.700 0.180 0.000 2.655 204 S HA 0.299 4.776 4.470 0.013 0.000 0.265 204 S C 1.353 176.070 174.600 0.194 0.000 1.240 204 S CA -0.833 57.439 58.200 0.120 0.000 0.986 204 S CB 1.413 64.718 63.200 0.174 0.000 0.985 204 S HN 0.396 nan 8.310 nan 0.000 0.562 205 V N 0.729 120.694 119.914 0.084 0.000 2.453 205 V HA -0.177 3.951 4.120 0.013 0.000 0.252 205 V C 1.691 177.889 176.094 0.174 0.000 1.068 205 V CA 2.184 64.535 62.300 0.085 0.000 1.070 205 V CB -1.417 30.427 31.823 0.035 0.000 0.664 205 V HN 1.015 nan 8.190 nan 0.000 0.461 206 D N -0.391 120.085 120.400 0.126 0.000 2.424 206 D HA 0.277 4.925 4.640 0.013 0.000 0.220 206 D C 1.378 177.701 176.300 0.037 0.000 1.150 206 D CA 0.379 54.427 54.000 0.081 0.000 0.831 206 D CB 0.209 41.040 40.800 0.052 0.000 0.981 206 D HN 0.558 nan 8.370 nan 0.000 0.500 207 G N 0.817 109.646 108.800 0.048 0.000 2.137 207 G HA2 -0.291 3.676 3.960 0.013 0.000 0.237 207 G HA3 -0.291 3.676 3.960 0.013 0.000 0.237 207 G C -0.024 174.829 174.900 -0.079 0.000 1.002 207 G CA -0.090 44.969 45.100 -0.069 0.000 0.702 207 G HN 0.426 nan 8.290 nan 0.000 0.515 208 K N 0.055 120.448 120.400 -0.012 0.000 2.249 208 K HA 0.552 4.879 4.320 0.013 0.000 0.280 208 K C 0.332 176.857 176.600 -0.124 0.000 1.033 208 K CA -0.296 55.931 56.287 -0.099 0.000 0.946 208 K CB 2.570 35.028 32.500 -0.070 0.000 1.005 208 K HN 0.477 nan 8.250 nan 0.000 0.469 209 V N 3.832 123.584 119.914 -0.270 0.000 2.427 209 V HA 0.439 4.567 4.120 0.013 0.000 0.286 209 V C -1.604 174.249 176.094 -0.402 0.000 1.034 209 V CA -0.428 61.759 62.300 -0.189 0.000 0.893 209 V CB 0.363 32.133 31.823 -0.089 0.000 0.982 209 V HN 0.598 nan 8.190 nan 0.000 0.452 210 Y N 5.144 125.438 120.300 -0.011 0.000 2.391 210 Y HA 0.518 5.075 4.550 0.012 0.000 0.341 210 Y C 0.060 175.965 175.900 0.007 0.000 0.965 210 Y CA -0.770 57.330 58.100 0.001 0.000 1.067 210 Y CB 2.043 40.503 38.460 -0.000 0.000 1.199 210 Y HN 0.588 nan 8.280 nan 0.000 0.450 211 L N 4.144 125.446 121.223 0.131 0.000 2.319 211 L HA 0.316 4.663 4.340 0.013 0.000 0.280 211 L C 0.374 177.340 176.870 0.160 0.000 1.099 211 L CA 0.145 55.044 54.840 0.097 0.000 0.828 211 L CB 0.666 42.737 42.059 0.020 0.000 1.150 211 L HN 0.937 nan 8.230 nan 0.000 0.442 212 S N 1.831 117.617 115.700 0.143 0.000 2.618 212 S HA 0.685 5.162 4.470 0.013 0.000 0.284 212 S C 0.753 175.361 174.600 0.015 0.000 1.102 212 S CA 0.006 58.264 58.200 0.095 0.000 0.984 212 S CB 1.239 64.469 63.200 0.050 0.000 1.280 212 S HN 1.015 nan 8.310 nan 0.000 0.525 213 G N -0.021 108.606 108.800 -0.290 0.000 2.176 213 G HA2 -0.179 3.788 3.960 0.013 0.000 0.252 213 G HA3 -0.179 3.788 3.960 0.013 0.000 0.252 213 G C 0.383 175.056 174.900 -0.380 0.000 1.024 213 G CA 0.355 45.034 45.100 -0.702 0.000 0.755 213 G HN 0.675 nan 8.290 nan 0.000 0.507 214 L N -0.755 120.338 121.223 -0.217 0.000 2.362 214 L HA 0.010 4.358 4.340 0.013 0.000 0.219 214 L C 2.883 179.576 176.870 -0.295 0.000 1.134 214 L CA 1.285 55.974 54.840 -0.252 0.000 0.807 214 L CB -0.375 41.587 42.059 -0.163 0.000 0.927 214 L HN 0.428 nan 8.230 nan 0.000 0.447 215 R N 0.672 121.006 120.500 -0.276 0.000 2.139 215 R HA -0.186 4.162 4.340 0.013 0.000 0.243 215 R C 2.341 178.424 176.300 -0.362 0.000 1.145 215 R CA 1.866 57.742 56.100 -0.373 0.000 0.976 215 R CB -0.068 30.049 30.300 -0.306 0.000 0.866 215 R HN 0.445 nan 8.270 nan 0.000 0.449 216 S N -0.232 115.378 115.700 -0.150 0.000 2.603 216 S HA 0.036 4.513 4.470 0.013 0.000 0.220 216 S C 0.170 174.770 174.600 -0.001 0.000 0.967 216 S CA -0.432 57.788 58.200 0.032 0.000 0.920 216 S CB -0.150 63.107 63.200 0.096 0.000 0.773 216 S HN 0.173 nan 8.310 nan 0.000 0.529 217 N N 2.234 120.868 118.700 -0.109 0.000 2.458 217 N HA 0.277 5.024 4.740 0.013 0.000 0.258 217 N C -0.828 174.789 175.510 0.179 0.000 1.219 217 N CA 0.064 53.126 53.050 0.020 0.000 0.902 217 N CB 0.490 38.957 38.487 -0.033 0.000 1.076 217 N HN 0.326 nan 8.380 nan 0.000 0.455 218 L N 1.243 122.641 121.223 0.291 0.000 2.409 218 L HA 0.379 4.727 4.340 0.013 0.000 0.272 218 L C -0.306 176.656 176.870 0.153 0.000 0.980 218 L CA -0.478 54.502 54.840 0.233 0.000 0.826 218 L CB 1.731 43.913 42.059 0.205 0.000 1.268 218 L HN 0.487 nan 8.230 nan 0.000 0.407 219 S N 4.967 120.639 115.700 -0.046 0.000 2.548 219 S HA 0.318 4.796 4.470 0.013 0.000 0.277 219 S C 1.055 175.527 174.600 -0.213 0.000 1.315 219 S CA -0.555 57.395 58.200 -0.418 0.000 1.050 219 S CB 0.559 63.471 63.200 -0.482 0.000 0.918 219 S HN 0.671 nan 8.310 nan 0.000 0.497 220 M N 4.518 123.982 119.600 -0.226 0.000 2.431 220 M HA 0.348 4.835 4.480 0.013 0.000 0.237 220 M C -0.290 175.930 176.300 -0.134 0.000 1.130 220 M CA 0.192 55.397 55.300 -0.158 0.000 1.002 220 M CB -0.369 32.142 32.600 -0.148 0.000 1.524 220 M HN 0.399 nan 8.290 nan 0.000 0.482 221 I N 1.811 122.286 120.570 -0.160 0.000 2.278 221 I HA 0.110 4.287 4.170 0.013 0.000 0.296 221 I C 0.165 176.246 176.117 -0.060 0.000 1.121 221 I CA -0.184 61.052 61.300 -0.106 0.000 1.267 221 I CB 0.459 38.385 38.000 -0.122 0.000 1.447 221 I HN 0.157 nan 8.210 nan 0.000 0.509 222 S N 4.727 120.414 115.700 -0.023 0.000 2.451 222 S HA 0.306 4.783 4.470 0.013 0.000 0.301 222 S C 0.354 175.012 174.600 0.096 0.000 1.116 222 S CA -0.179 58.036 58.200 0.026 0.000 1.093 222 S CB 0.195 63.408 63.200 0.022 0.000 1.017 222 S HN 0.776 nan 8.310 nan 0.000 0.482 223 H N 2.770 121.825 119.070 -0.025 0.000 2.820 223 H HA -0.203 4.363 4.556 0.016 0.000 0.295 223 H C 1.091 176.408 175.328 -0.018 0.000 1.187 223 H CA 1.728 57.765 56.048 -0.019 0.000 1.144 223 H CB -1.179 28.574 29.762 -0.016 0.000 1.354 223 H HN 1.447 nan 8.280 nan 0.000 0.395 224 G N -0.884 107.903 108.800 -0.022 0.000 2.179 224 G HA2 -0.303 3.664 3.960 0.013 0.000 0.260 224 G HA3 -0.303 3.664 3.960 0.013 0.000 0.260 224 G C 0.112 175.009 174.900 -0.004 0.000 0.977 224 G CA 0.444 45.526 45.100 -0.029 0.000 0.641 224 G HN 0.693 nan 8.290 nan 0.000 0.533 225 Q N -0.713 119.094 119.800 0.013 0.000 2.397 225 Q HA 0.598 4.945 4.340 0.013 0.000 0.275 225 Q C 0.038 176.028 176.000 -0.017 0.000 1.090 225 Q CA -1.035 54.770 55.803 0.004 0.000 0.809 225 Q CB 1.789 30.539 28.738 0.020 0.000 1.362 225 Q HN 0.317 nan 8.270 nan 0.000 0.431 226 R N 1.450 121.932 120.500 -0.030 0.000 2.537 226 R HA 0.099 4.447 4.340 0.013 0.000 0.280 226 R C -0.422 175.849 176.300 -0.049 0.000 1.058 226 R CA 0.021 56.090 56.100 -0.051 0.000 1.057 226 R CB 0.520 30.788 30.300 -0.053 0.000 0.973 226 R HN 0.336 nan 8.270 nan 0.000 0.438 227 Q N 2.601 122.361 119.800 -0.066 0.000 2.271 227 Q HA 0.133 4.480 4.340 0.013 0.000 0.258 227 Q C 0.650 176.597 176.000 -0.088 0.000 0.936 227 Q CA -0.241 55.522 55.803 -0.066 0.000 0.909 227 Q CB 1.842 30.540 28.738 -0.066 0.000 1.253 227 Q HN 0.544 nan 8.270 nan 0.000 0.440 228 R N 1.208 121.664 120.500 -0.074 0.000 2.091 228 R HA -0.091 4.257 4.340 0.013 0.000 0.238 228 R C 0.790 177.019 176.300 -0.119 0.000 1.136 228 R CA 1.444 57.495 56.100 -0.081 0.000 0.959 228 R CB 0.276 30.542 30.300 -0.057 0.000 0.856 228 R HN 0.497 nan 8.270 nan 0.000 0.437 229 V N -3.122 116.703 119.914 -0.148 0.000 3.001 229 V HA 0.665 4.792 4.120 0.013 0.000 0.314 229 V C -0.435 175.447 176.094 -0.354 0.000 1.099 229 V CA -0.980 61.161 62.300 -0.265 0.000 0.989 229 V CB 1.908 33.563 31.823 -0.279 0.000 1.040 229 V HN -0.148 nan 8.190 nan 0.000 0.434 230 V N 1.132 120.691 119.914 -0.591 0.000 3.074 230 V HA 0.641 4.769 4.120 0.013 0.000 0.314 230 V C 0.051 175.671 176.094 -0.789 0.000 1.117 230 V CA -0.332 61.627 62.300 -0.568 0.000 1.014 230 V CB 2.387 33.914 31.823 -0.492 0.000 1.057 230 V HN 1.067 nan 8.190 nan 0.000 0.438 231 H N 1.006 119.960 119.070 -0.192 0.000 3.233 231 H HA 0.218 4.781 4.556 0.012 0.000 0.263 231 H C -0.172 175.253 175.328 0.162 0.000 1.168 231 H CA -0.095 55.957 56.048 0.007 0.000 1.159 231 H CB 0.715 30.484 29.762 0.012 0.000 1.593 231 H HN 0.751 nan 8.280 nan 0.000 0.580 232 D N 1.049 121.588 120.400 0.232 0.000 2.401 232 D HA -0.040 4.607 4.640 0.013 0.000 0.254 232 D C -0.310 176.206 176.300 0.360 0.000 1.192 232 D CA -0.137 54.021 54.000 0.263 0.000 0.885 232 D CB 0.275 41.190 40.800 0.191 0.000 1.147 232 D HN -0.003 nan 8.370 nan 0.000 0.478 233 F N 6.041 126.079 119.950 0.146 0.000 2.472 233 F HA 0.268 4.802 4.527 0.013 0.000 0.364 233 F C -1.612 174.219 175.800 0.051 0.000 1.090 233 F CA -2.247 55.803 58.000 0.083 0.000 1.188 233 F CB 0.590 39.606 39.000 0.026 0.000 1.105 233 F HN 0.343 nan 8.300 nan 0.000 0.536 234 P HA -0.083 nan 4.420 nan 0.000 0.257 234 P C -1.022 176.060 177.300 -0.362 0.000 1.189 234 P CA 0.390 63.300 63.100 -0.316 0.000 0.780 234 P CB 0.233 31.732 31.700 -0.335 0.000 0.772 235 K N 2.978 123.211 120.400 -0.278 0.000 2.295 235 K HA 0.071 4.399 4.320 0.013 0.000 0.270 235 K C 0.142 176.424 176.600 -0.530 0.000 1.011 235 K CA -0.259 55.659 56.287 -0.614 0.000 0.953 235 K CB -0.018 31.908 32.500 -0.957 0.000 0.956 235 K HN 0.414 nan 8.250 nan 0.000 0.477 236 Y N -0.545 119.655 120.300 -0.166 0.000 3.389 236 Y HA -0.259 4.298 4.550 0.012 0.000 0.213 236 Y C 0.601 176.526 175.900 0.042 0.000 1.272 236 Y CA 0.530 58.589 58.100 -0.068 0.000 1.444 236 Y CB -2.508 35.919 38.460 -0.056 0.000 1.445 236 Y HN 0.626 nan 8.280 nan 0.000 0.583 237 S N -2.371 113.369 115.700 0.066 0.000 2.651 237 S HA 0.445 4.923 4.470 0.013 0.000 0.246 237 S C -0.071 174.584 174.600 0.091 0.000 1.039 237 S CA -0.158 58.090 58.200 0.079 0.000 1.013 237 S CB -0.049 63.141 63.200 -0.017 0.000 0.861 237 S HN 0.175 nan 8.310 nan 0.000 0.485 238 V N 2.395 122.376 119.914 0.111 0.000 2.403 238 V HA 0.450 4.577 4.120 0.013 0.000 0.265 238 V C 0.821 176.996 176.094 0.135 0.000 1.034 238 V CA 0.211 62.588 62.300 0.127 0.000 1.036 238 V CB -0.409 31.479 31.823 0.108 0.000 1.032 238 V HN 0.740 nan 8.190 nan 0.000 0.478 239 K N 1.757 122.260 120.400 0.171 0.000 3.026 239 K HA -0.116 4.211 4.320 0.013 0.000 0.359 239 K C 0.884 177.681 176.600 0.328 0.000 0.612 239 K CA 0.736 57.151 56.287 0.214 0.000 1.516 239 K CB -0.878 31.716 32.500 0.157 0.000 0.973 239 K HN 0.421 nan 8.250 nan 0.000 0.584 240 V N 2.313 122.378 119.914 0.252 0.000 3.461 240 V HA -0.074 4.053 4.120 0.013 0.000 0.267 240 V C 1.876 178.241 176.094 0.452 0.000 1.186 240 V CA 1.030 63.513 62.300 0.306 0.000 1.154 240 V CB -0.294 31.610 31.823 0.135 0.000 0.802 240 V HN 0.154 nan 8.190 nan 0.000 0.474 241 L N 0.787 122.198 121.223 0.315 0.000 1.997 241 L HA -0.140 4.207 4.340 0.013 0.000 0.216 241 L C 0.082 177.089 176.870 0.227 0.000 1.074 241 L CA 2.591 57.569 54.840 0.231 0.000 0.763 241 L CB -1.964 40.200 42.059 0.175 0.000 0.890 241 L HN 0.331 nan 8.230 nan 0.000 0.434 242 P HA -0.197 nan 4.420 nan 0.000 0.219 242 P C 1.276 178.568 177.300 -0.015 0.000 1.146 242 P CA 1.387 64.485 63.100 -0.003 0.000 0.808 242 P CB -0.179 31.337 31.700 -0.307 0.000 0.779 243 W N -1.188 120.211 121.300 0.166 0.000 3.256 243 W HA 0.189 4.857 4.660 0.013 0.000 0.269 243 W C 0.298 176.947 176.519 0.216 0.000 1.310 243 W CA -0.165 57.288 57.345 0.179 0.000 1.673 243 W CB -0.157 29.377 29.460 0.123 0.000 1.115 243 W HN -0.041 nan 8.180 nan 0.000 0.686 244 L N 1.896 123.316 121.223 0.330 0.000 2.349 244 L HA 0.098 4.446 4.340 0.013 0.000 0.275 244 L C 1.311 178.160 176.870 -0.034 0.000 1.115 244 L CA -0.223 54.703 54.840 0.143 0.000 0.820 244 L CB 0.905 42.998 42.059 0.055 0.000 1.135 244 L HN -0.231 nan 8.230 nan 0.000 0.445 245 S N 2.573 118.121 115.700 -0.254 0.000 2.579 245 S HA 0.189 4.667 4.470 0.013 0.000 0.275 245 S C -1.851 172.467 174.600 -0.471 0.000 1.345 245 S CA -1.042 56.681 58.200 -0.796 0.000 1.031 245 S CB 0.926 63.747 63.200 -0.631 0.000 0.892 245 S HN 0.419 nan 8.310 nan 0.000 0.529 246 P HA -0.179 nan 4.420 nan 0.000 0.216 246 P C 1.598 178.806 177.300 -0.152 0.000 1.150 246 P CA 1.468 64.419 63.100 -0.248 0.000 0.843 246 P CB -0.077 31.498 31.700 -0.209 0.000 0.787 247 E N -0.253 119.859 120.200 -0.147 0.000 2.274 247 E HA -0.069 4.289 4.350 0.013 0.000 0.194 247 E C 1.669 178.257 176.600 -0.019 0.000 0.996 247 E CA 1.061 57.432 56.400 -0.047 0.000 0.840 247 E CB -1.125 28.570 29.700 -0.008 0.000 0.772 247 E HN 0.117 nan 8.360 nan 0.000 0.491 248 V N 1.444 121.259 119.914 -0.166 0.000 2.488 248 V HA -0.148 3.979 4.120 0.013 0.000 0.246 248 V C 2.588 178.676 176.094 -0.010 0.000 1.046 248 V CA 1.009 63.126 62.300 -0.305 0.000 1.053 248 V CB -0.487 30.983 31.823 -0.587 0.000 0.679 248 V HN 0.140 nan 8.190 nan 0.000 0.458 249 L N 0.465 121.690 121.223 0.004 0.000 2.027 249 L HA -0.113 4.235 4.340 0.013 0.000 0.206 249 L C 1.787 178.690 176.870 0.054 0.000 1.074 249 L CA 1.078 55.980 54.840 0.103 0.000 0.745 249 L CB -0.530 41.540 42.059 0.017 0.000 0.898 249 L HN 0.486 nan 8.230 nan 0.000 0.433 250 Q N 1.329 121.133 119.800 0.008 0.000 2.613 250 Q HA 0.054 4.401 4.340 0.013 0.000 0.228 250 Q C -0.499 175.521 176.000 0.034 0.000 1.318 250 Q CA -0.201 55.600 55.803 -0.004 0.000 0.907 250 Q CB 0.125 28.853 28.738 -0.016 0.000 1.593 250 Q HN 0.245 nan 8.270 nan 0.000 0.559 251 Q N 2.120 121.927 119.800 0.010 0.000 2.432 251 Q HA -0.005 4.343 4.340 0.013 0.000 0.264 251 Q C 0.357 176.374 176.000 0.028 0.000 1.035 251 Q CA 0.515 56.342 55.803 0.040 0.000 0.908 251 Q CB 0.530 29.223 28.738 -0.074 0.000 1.280 251 Q HN 0.784 nan 8.270 nan 0.000 0.455 252 N N -0.891 117.851 118.700 0.070 0.000 2.965 252 N HA -0.215 4.532 4.740 0.013 0.000 0.232 252 N C 0.053 175.592 175.510 0.049 0.000 0.913 252 N CA 0.905 53.976 53.050 0.034 0.000 0.981 252 N CB -1.210 37.269 38.487 -0.012 0.000 1.077 252 N HN 0.388 nan 8.380 nan 0.000 0.589 253 L N 1.096 122.370 121.223 0.086 0.000 2.926 253 L HA 0.129 4.476 4.340 0.013 0.000 0.183 253 L C 2.373 179.337 176.870 0.157 0.000 1.766 253 L CA -0.121 54.769 54.840 0.085 0.000 2.062 253 L CB -0.283 41.806 42.059 0.049 0.000 2.755 253 L HN 0.101 nan 8.230 nan 0.000 0.584 254 Q N 0.407 120.275 119.800 0.112 0.000 2.291 254 Q HA 0.117 4.465 4.340 0.013 0.000 0.206 254 Q C 0.760 176.797 176.000 0.062 0.000 0.976 254 Q CA 0.769 56.636 55.803 0.107 0.000 0.875 254 Q CB -0.177 28.589 28.738 0.046 0.000 0.927 254 Q HN 0.765 nan 8.270 nan 0.000 0.450 255 G N 0.857 109.674 108.800 0.028 0.000 2.660 255 G HA2 -0.207 3.760 3.960 0.013 0.000 0.247 255 G HA3 -0.207 3.760 3.960 0.013 0.000 0.247 255 G C -0.739 174.156 174.900 -0.007 0.000 1.328 255 G CA -0.339 44.647 45.100 -0.190 0.000 0.884 255 G HN 0.628 nan 8.290 nan 0.000 0.531 256 Y N -1.147 119.032 120.300 -0.201 0.000 2.655 256 Y HA 0.814 5.372 4.550 0.013 0.000 0.336 256 Y C -0.227 175.606 175.900 -0.112 0.000 1.154 256 Y CA -0.434 57.595 58.100 -0.119 0.000 1.055 256 Y CB 1.324 39.740 38.460 -0.074 0.000 1.295 256 Y HN 1.076 nan 8.280 nan 0.000 0.465 257 D N -0.327 120.106 120.400 0.055 0.000 2.958 257 D HA 0.539 5.186 4.640 0.013 0.000 0.306 257 D C 0.660 176.961 176.300 0.002 0.000 1.226 257 D CA -0.408 53.568 54.000 -0.040 0.000 1.032 257 D CB 0.678 41.423 40.800 -0.091 0.000 1.400 257 D HN 0.768 nan 8.370 nan 0.000 0.587 258 A N -0.635 122.086 122.820 -0.166 0.000 2.024 258 A HA -0.154 4.173 4.320 0.013 0.000 0.220 258 A C 1.707 179.139 177.584 -0.254 0.000 1.164 258 A CA 1.465 53.235 52.037 -0.444 0.000 0.643 258 A CB -0.818 17.567 19.000 -1.024 0.000 0.806 258 A HN 0.467 nan 8.150 nan 0.000 0.451 259 K N 0.524 120.860 120.400 -0.107 0.000 2.504 259 K HA -0.064 4.263 4.320 0.013 0.000 0.195 259 K C 2.106 178.744 176.600 0.064 0.000 1.036 259 K CA 1.001 57.284 56.287 -0.008 0.000 0.984 259 K CB -0.066 32.431 32.500 -0.005 0.000 0.788 259 K HN 0.700 nan 8.250 nan 0.000 0.488 260 S N 0.773 116.518 115.700 0.074 0.000 2.387 260 S HA -0.135 4.343 4.470 0.013 0.000 0.226 260 S C 1.453 176.148 174.600 0.159 0.000 1.026 260 S CA 1.044 59.296 58.200 0.087 0.000 0.972 260 S CB -0.082 63.149 63.200 0.052 0.000 0.814 260 S HN 0.154 nan 8.310 nan 0.000 0.477 261 D N 1.584 122.097 120.400 0.188 0.000 2.218 261 D HA 0.012 4.659 4.640 0.013 0.000 0.204 261 D C 1.809 178.241 176.300 0.220 0.000 0.976 261 D CA 0.636 54.785 54.000 0.248 0.000 0.853 261 D CB -0.174 40.860 40.800 0.390 0.000 0.939 261 D HN 0.357 nan 8.370 nan 0.000 0.481 262 I N 0.006 120.691 120.570 0.193 0.000 2.353 262 I HA -0.219 3.958 4.170 0.013 0.000 0.248 262 I C 2.226 178.404 176.117 0.103 0.000 1.119 262 I CA 0.679 62.060 61.300 0.134 0.000 1.417 262 I CB -1.186 36.870 38.000 0.094 0.000 1.078 262 I HN 0.059 nan 8.210 nan 0.000 0.421 263 Y N 1.913 122.226 120.300 0.020 0.000 2.224 263 Y HA -0.245 4.312 4.550 0.012 0.000 0.289 263 Y C 2.730 178.661 175.900 0.053 0.000 1.146 263 Y CA 1.902 60.008 58.100 0.010 0.000 1.182 263 Y CB 0.020 38.490 38.460 0.017 0.000 0.983 263 Y HN 0.063 nan 8.280 nan 0.000 0.524 264 S N -0.726 115.156 115.700 0.303 0.000 2.402 264 S HA -0.161 4.317 4.470 0.013 0.000 0.229 264 S C 2.040 176.754 174.600 0.189 0.000 1.021 264 S CA 1.144 59.518 58.200 0.290 0.000 0.974 264 S CB -0.521 62.857 63.200 0.298 0.000 0.800 264 S HN 0.329 nan 8.310 nan 0.000 0.484 265 V N 1.902 121.891 119.914 0.125 0.000 2.295 265 V HA -0.170 3.957 4.120 0.013 0.000 0.246 265 V C 2.667 178.806 176.094 0.075 0.000 1.049 265 V CA 2.032 64.405 62.300 0.122 0.000 1.024 265 V CB -1.533 30.370 31.823 0.134 0.000 0.648 265 V HN 0.579 nan 8.190 nan 0.000 0.447 266 G N 0.141 108.888 108.800 -0.089 0.000 2.440 266 G HA2 -0.210 3.757 3.960 0.013 0.000 0.218 266 G HA3 -0.210 3.757 3.960 0.013 0.000 0.218 266 G C 1.487 176.273 174.900 -0.189 0.000 1.154 266 G CA 0.952 45.925 45.100 -0.211 0.000 0.767 266 G HN 0.382 nan 8.290 nan 0.000 0.552 267 I N 1.556 122.016 120.570 -0.183 0.000 2.226 267 I HA -0.139 4.038 4.170 0.013 0.000 0.245 267 I C 2.911 179.021 176.117 -0.012 0.000 1.100 267 I CA 1.662 62.869 61.300 -0.154 0.000 1.374 267 I CB -1.589 36.344 38.000 -0.113 0.000 1.057 267 I HN 0.131 nan 8.210 nan 0.000 0.413 268 T N 1.452 116.117 114.554 0.185 0.000 2.759 268 T HA -0.134 4.224 4.350 0.013 0.000 0.269 268 T C 2.069 176.846 174.700 0.129 0.000 1.042 268 T CA 1.478 63.724 62.100 0.245 0.000 1.140 268 T CB -0.323 68.689 68.868 0.239 0.000 0.864 268 T HN 0.469 nan 8.240 nan 0.000 0.455 269 A N 0.532 123.411 122.820 0.097 0.000 1.902 269 A HA -0.125 4.203 4.320 0.013 0.000 0.217 269 A C 2.698 180.279 177.584 -0.006 0.000 1.181 269 A CA 1.469 53.575 52.037 0.115 0.000 0.623 269 A CB -1.281 17.819 19.000 0.165 0.000 0.818 269 A HN 0.629 nan 8.150 nan 0.000 0.443 270 C N -1.054 118.161 119.300 -0.143 0.000 2.446 270 C HA -0.046 4.422 4.460 0.013 0.000 0.277 270 C C 2.657 177.526 174.990 -0.202 0.000 1.275 270 C CA 1.077 59.949 59.018 -0.244 0.000 1.727 270 C CB -1.025 26.529 27.740 -0.310 0.000 2.010 270 C HN 0.774 nan 8.230 nan 0.000 0.486 271 E N 0.577 120.708 120.200 -0.115 0.000 2.085 271 E HA -0.195 4.163 4.350 0.013 0.000 0.194 271 E C 1.962 178.566 176.600 0.007 0.000 0.994 271 E CA 1.155 57.530 56.400 -0.041 0.000 0.801 271 E CB -0.118 29.671 29.700 0.149 0.000 0.743 271 E HN 0.623 nan 8.360 nan 0.000 0.453 272 L N 0.028 121.272 121.223 0.034 0.000 2.156 272 L HA -0.054 4.293 4.340 0.013 0.000 0.208 272 L C 2.573 179.463 176.870 0.033 0.000 1.095 272 L CA 0.781 55.647 54.840 0.042 0.000 0.770 272 L CB -0.279 41.806 42.059 0.043 0.000 0.914 272 L HN 0.180 nan 8.230 nan 0.000 0.439 273 A N 0.137 122.957 122.820 -0.001 0.000 1.897 273 A HA -0.118 4.210 4.320 0.013 0.000 0.215 273 A C 1.970 179.617 177.584 0.105 0.000 1.181 273 A CA 1.426 53.468 52.037 0.008 0.000 0.620 273 A CB -0.276 18.545 19.000 -0.299 0.000 0.821 273 A HN 0.390 nan 8.150 nan 0.000 0.443 274 N N -1.529 117.154 118.700 -0.028 0.000 2.388 274 N HA 0.128 4.875 4.740 0.013 0.000 0.176 274 N C 1.280 176.812 175.510 0.037 0.000 1.062 274 N CA 1.155 54.181 53.050 -0.041 0.000 0.895 274 N CB 0.431 38.699 38.487 -0.365 0.000 1.018 274 N HN 0.627 nan 8.380 nan 0.000 0.456 275 G N 1.132 109.952 108.800 0.033 0.000 2.179 275 G HA2 -0.243 3.724 3.960 0.013 0.000 0.260 275 G HA3 -0.243 3.724 3.960 0.013 0.000 0.260 275 G C -0.028 174.963 174.900 0.152 0.000 0.977 275 G CA 0.771 45.942 45.100 0.117 0.000 0.641 275 G HN 0.663 nan 8.290 nan 0.000 0.533 276 H N -1.657 117.438 119.070 0.041 0.000 2.768 276 H HA 0.721 5.284 4.556 0.013 0.000 0.371 276 H C -0.544 174.758 175.328 -0.043 0.000 1.151 276 H CA -0.495 55.562 56.048 0.015 0.000 1.165 276 H CB 1.761 31.520 29.762 -0.006 0.000 1.722 276 H HN 0.480 nan 8.280 nan 0.000 0.543 277 V N 2.871 122.770 119.914 -0.025 0.000 2.686 277 V HA 0.219 4.346 4.120 0.013 0.000 0.295 277 V C -2.162 173.776 176.094 -0.260 0.000 1.055 277 V CA -1.481 60.662 62.300 -0.261 0.000 1.050 277 V CB 0.702 32.195 31.823 -0.549 0.000 0.984 277 V HN 0.697 nan 8.190 nan 0.000 0.482 278 P HA 0.291 nan 4.420 nan 0.000 0.269 278 P C -0.338 176.683 177.300 -0.464 0.000 1.209 278 P CA 0.202 62.961 63.100 -0.569 0.000 0.776 278 P CB -0.010 31.170 31.700 -0.866 0.000 0.876 279 F N -2.401 117.506 119.950 -0.071 0.000 3.018 279 F HA -0.247 4.288 4.527 0.012 0.000 0.287 279 F C 0.766 176.528 175.800 -0.063 0.000 0.813 279 F CA 0.224 58.186 58.000 -0.063 0.000 1.209 279 F CB -1.791 37.167 39.000 -0.071 0.000 1.321 279 F HN 0.206 nan 8.300 nan 0.000 0.477 280 K N 2.077 122.505 120.400 0.046 0.000 2.350 280 K HA 0.220 4.548 4.320 0.013 0.000 0.279 280 K C 0.874 177.504 176.600 0.050 0.000 1.027 280 K CA 0.700 57.010 56.287 0.038 0.000 0.969 280 K CB 0.368 32.887 32.500 0.030 0.000 0.954 280 K HN 0.245 nan 8.250 nan 0.000 0.474 281 D N 1.299 121.732 120.400 0.056 0.000 2.978 281 D HA -0.266 4.382 4.640 0.013 0.000 0.205 281 D C -0.136 176.195 176.300 0.051 0.000 1.093 281 D CA 1.184 55.213 54.000 0.048 0.000 1.006 281 D CB -1.154 39.664 40.800 0.030 0.000 1.116 281 D HN 0.668 nan 8.370 nan 0.000 0.419 282 M N 1.611 121.254 119.600 0.071 0.000 2.200 282 M HA 0.255 4.743 4.480 0.013 0.000 0.355 282 M C -2.132 174.197 176.300 0.050 0.000 1.283 282 M CA -0.895 54.448 55.300 0.072 0.000 1.124 282 M CB 0.849 33.524 32.600 0.125 0.000 1.625 282 M HN -0.326 nan 8.290 nan 0.000 0.463 283 P HA -0.003 nan 4.420 nan 0.000 0.269 283 P C -0.030 177.275 177.300 0.009 0.000 1.205 283 P CA 0.160 63.272 63.100 0.020 0.000 0.780 283 P CB 0.403 32.109 31.700 0.011 0.000 0.858 284 A N 2.069 124.894 122.820 0.009 0.000 1.954 284 A HA -0.217 4.111 4.320 0.013 0.000 0.222 284 A C 1.412 178.981 177.584 -0.025 0.000 1.199 284 A CA 2.347 54.385 52.037 0.002 0.000 0.657 284 A CB -1.858 17.142 19.000 -0.000 0.000 0.823 284 A HN 0.639 nan 8.150 nan 0.000 0.463 285 T N 0.846 115.381 114.554 -0.032 0.000 3.792 285 T HA 0.121 4.479 4.350 0.013 0.000 0.233 285 T C 1.278 175.935 174.700 -0.071 0.000 0.860 285 T CA 0.517 62.587 62.100 -0.050 0.000 0.915 285 T CB -0.101 68.743 68.868 -0.039 0.000 1.216 285 T HN 0.723 nan 8.240 nan 0.000 0.664 286 Q N 1.117 120.858 119.800 -0.098 0.000 2.369 286 Q HA -0.128 4.220 4.340 0.013 0.000 0.206 286 Q C 1.985 177.804 176.000 -0.301 0.000 0.963 286 Q CA 0.668 56.354 55.803 -0.195 0.000 0.894 286 Q CB -0.365 28.254 28.738 -0.199 0.000 0.965 286 Q HN 0.530 nan 8.270 nan 0.000 0.475 287 M N 1.318 120.800 119.600 -0.196 0.000 2.204 287 M HA -0.283 4.204 4.480 0.013 0.000 0.255 287 M C 1.774 177.978 176.300 -0.160 0.000 1.073 287 M CA 1.946 57.145 55.300 -0.168 0.000 1.084 287 M CB -0.531 32.006 32.600 -0.104 0.000 1.289 287 M HN 0.356 nan 8.290 nan 0.000 0.419 288 L N -0.792 120.361 121.223 -0.118 0.000 2.013 288 L HA -0.271 4.077 4.340 0.013 0.000 0.212 288 L C 2.491 179.314 176.870 -0.078 0.000 1.073 288 L CA 1.616 56.408 54.840 -0.079 0.000 0.753 288 L CB -0.793 41.235 42.059 -0.051 0.000 0.890 288 L HN 0.442 nan 8.230 nan 0.000 0.432 289 L N -0.860 120.298 121.223 -0.110 0.000 2.141 289 L HA -0.185 4.162 4.340 0.013 0.000 0.209 289 L C 2.475 179.300 176.870 -0.075 0.000 1.094 289 L CA 1.018 55.828 54.840 -0.051 0.000 0.763 289 L CB -0.317 41.773 42.059 0.053 0.000 0.908 289 L HN 0.289 nan 8.230 nan 0.000 0.437 290 E N -0.293 119.746 120.200 -0.267 0.000 2.150 290 E HA -0.115 4.242 4.350 0.013 0.000 0.193 290 E C 0.814 177.396 176.600 -0.031 0.000 0.985 290 E CA 0.758 57.068 56.400 -0.150 0.000 0.814 290 E CB 0.255 29.802 29.700 -0.254 0.000 0.752 290 E HN 0.356 nan 8.360 nan 0.000 0.466 349 S N 2.236 118.172 115.700 0.393 0.000 2.568 349 S HA 0.227 4.704 4.470 0.013 0.000 0.282 349 S C -1.686 173.106 174.600 0.320 0.000 1.338 349 S CA -0.707 57.654 58.200 0.269 0.000 1.045 349 S CB 1.072 64.400 63.200 0.214 0.000 0.873 349 S HN 0.499 nan 8.310 nan 0.000 0.516 350 P HA -0.165 nan 4.420 nan 0.000 0.218 350 P C 1.095 178.359 177.300 -0.060 0.000 1.148 350 P CA 1.420 64.499 63.100 -0.034 0.000 0.822 350 P CB -0.226 31.380 31.700 -0.156 0.000 0.784 351 H N -1.289 117.894 119.070 0.189 0.000 2.352 351 H HA -0.108 4.455 4.556 0.013 0.000 0.299 351 H C 1.902 177.446 175.328 0.361 0.000 1.097 351 H CA 0.878 57.122 56.048 0.327 0.000 1.311 351 H CB -1.206 28.750 29.762 0.322 0.000 1.377 351 H HN 0.085 nan 8.280 nan 0.000 0.504 352 F N 1.621 121.678 119.950 0.177 0.000 2.095 352 F HA -0.207 4.328 4.527 0.012 0.000 0.298 352 F C 2.267 177.874 175.800 -0.323 0.000 1.104 352 F CA 1.660 59.449 58.000 -0.351 0.000 1.232 352 F CB -0.787 38.040 39.000 -0.289 0.000 0.987 352 F HN 0.177 nan 8.300 nan 0.000 0.475 353 H N -1.624 117.295 119.070 -0.251 0.000 2.319 353 H HA -0.149 4.414 4.556 0.013 0.000 0.299 353 H C 2.139 177.331 175.328 -0.226 0.000 1.092 353 H CA 2.395 58.217 56.048 -0.376 0.000 1.302 353 H CB -0.593 28.968 29.762 -0.335 0.000 1.373 353 H HN 0.467 nan 8.280 nan 0.000 0.497 354 H N -1.552 117.611 119.070 0.155 0.000 2.423 354 H HA -0.103 4.460 4.556 0.012 0.000 0.297 354 H C 1.790 177.153 175.328 0.059 0.000 1.075 354 H CA 0.704 56.848 56.048 0.160 0.000 1.342 354 H CB -0.043 29.896 29.762 0.294 0.000 1.395 354 H HN 0.270 nan 8.280 nan 0.000 0.530 355 F N 1.185 121.055 119.950 -0.133 0.000 2.069 355 F HA -0.250 4.284 4.527 0.012 0.000 0.298 355 F C 2.148 177.691 175.800 -0.427 0.000 1.113 355 F CA 1.240 58.874 58.000 -0.610 0.000 1.214 355 F CB -0.579 37.950 39.000 -0.785 0.000 0.978 355 F HN -0.112 nan 8.300 nan 0.000 0.474 356 V N 0.414 120.093 119.914 -0.393 0.000 2.358 356 V HA -0.279 3.848 4.120 0.013 0.000 0.246 356 V C 2.192 178.063 176.094 -0.370 0.000 1.047 356 V CA 2.301 64.320 62.300 -0.470 0.000 1.035 356 V CB -0.712 30.756 31.823 -0.591 0.000 0.658 356 V HN 0.356 nan 8.190 nan 0.000 0.452 357 E N -0.627 119.431 120.200 -0.236 0.000 2.204 357 E HA -0.223 4.135 4.350 0.013 0.000 0.194 357 E C 2.320 178.844 176.600 -0.126 0.000 0.989 357 E CA 0.877 57.198 56.400 -0.131 0.000 0.824 357 E CB -0.061 29.630 29.700 -0.016 0.000 0.756 357 E HN 0.638 nan 8.360 nan 0.000 0.477 358 Q N -0.283 119.411 119.800 -0.176 0.000 2.049 358 Q HA -0.121 4.226 4.340 0.013 0.000 0.198 358 Q C 2.376 178.258 176.000 -0.198 0.000 0.971 358 Q CA 1.100 56.808 55.803 -0.158 0.000 0.833 358 Q CB -0.047 28.599 28.738 -0.153 0.000 0.896 358 Q HN 0.371 nan 8.270 nan 0.000 0.434 359 C N 0.532 119.621 119.300 -0.352 0.000 2.413 359 C HA -0.119 4.348 4.460 0.013 0.000 0.277 359 C C 2.204 177.087 174.990 -0.178 0.000 1.265 359 C CA 0.642 59.480 59.018 -0.299 0.000 1.752 359 C CB -0.804 26.666 27.740 -0.451 0.000 1.998 359 C HN 0.439 nan 8.230 nan 0.000 0.489 360 L N 0.291 121.385 121.223 -0.215 0.000 2.629 360 L HA 0.083 4.431 4.340 0.013 0.000 0.230 360 L C 0.651 177.553 176.870 0.053 0.000 1.151 360 L CA 0.083 54.810 54.840 -0.188 0.000 0.924 360 L CB -0.535 41.355 42.059 -0.282 0.000 1.137 360 L HN 0.491 nan 8.230 nan 0.000 0.457 361 Q N 0.078 119.907 119.800 0.048 0.000 2.330 361 Q HA -0.052 4.295 4.340 0.013 0.000 0.279 361 Q C 0.885 176.952 176.000 0.113 0.000 1.024 361 Q CA 0.008 55.849 55.803 0.063 0.000 0.900 361 Q CB 0.978 29.733 28.738 0.029 0.000 1.221 361 Q HN 0.113 nan 8.270 nan 0.000 0.396 362 R N 1.909 122.458 120.500 0.081 0.000 2.080 362 R HA -0.153 4.195 4.340 0.013 0.000 0.236 362 R C 0.507 176.821 176.300 0.024 0.000 1.137 362 R CA 1.270 57.402 56.100 0.053 0.000 0.943 362 R CB -0.095 30.224 30.300 0.032 0.000 0.846 362 R HN 0.523 nan 8.270 nan 0.000 0.431 363 N N 0.736 119.449 118.700 0.023 0.000 2.416 363 N HA -0.000 4.747 4.740 0.013 0.000 0.265 363 N C -1.942 173.579 175.510 0.019 0.000 1.195 363 N CA -1.654 51.404 53.050 0.013 0.000 0.943 363 N CB 1.243 39.736 38.487 0.011 0.000 1.115 363 N HN -0.005 nan 8.380 nan 0.000 0.481 364 P HA -0.058 nan 4.420 nan 0.000 0.219 364 P C 0.237 177.543 177.300 0.010 0.000 1.150 364 P CA 0.940 64.050 63.100 0.017 0.000 0.814 364 P CB 0.452 32.157 31.700 0.008 0.000 0.787 365 D N 0.409 120.811 120.400 0.003 0.000 2.178 365 D HA -0.106 4.541 4.640 0.013 0.000 0.201 365 D C 2.095 178.398 176.300 0.005 0.000 0.980 365 D CA 1.522 55.522 54.000 0.000 0.000 0.842 365 D CB -0.771 40.028 40.800 -0.002 0.000 0.948 365 D HN 0.141 nan 8.370 nan 0.000 0.472 366 A N 0.408 123.233 122.820 0.009 0.000 2.014 366 A HA -0.041 4.286 4.320 0.013 0.000 0.218 366 A C 1.202 178.794 177.584 0.012 0.000 1.163 366 A CA 0.353 52.396 52.037 0.011 0.000 0.652 366 A CB -0.169 18.838 19.000 0.011 0.000 0.808 366 A HN 0.085 nan 8.150 nan 0.000 0.449 367 R N 0.837 121.346 120.500 0.015 0.000 2.537 367 R HA 0.223 4.570 4.340 0.013 0.000 0.280 367 R C -2.461 173.848 176.300 0.015 0.000 1.058 367 R CA -1.432 54.674 56.100 0.011 0.000 1.057 367 R CB 0.121 30.436 30.300 0.025 0.000 0.973 367 R HN 0.283 nan 8.270 nan 0.000 0.438 368 P HA 0.008 nan 4.420 nan 0.000 0.274 368 P C -0.473 176.859 177.300 0.053 0.000 1.231 368 P CA -0.417 62.707 63.100 0.041 0.000 0.790 368 P CB 1.033 32.769 31.700 0.061 0.000 0.951 369 S N 0.649 116.389 115.700 0.066 0.000 2.600 369 S HA 0.284 4.762 4.470 0.013 0.000 0.265 369 S C 1.559 176.238 174.600 0.132 0.000 1.325 369 S CA 0.053 58.307 58.200 0.090 0.000 1.002 369 S CB 0.167 63.413 63.200 0.076 0.000 0.921 369 S HN 0.534 nan 8.310 nan 0.000 0.554 370 A N 1.460 124.387 122.820 0.178 0.000 1.972 370 A HA -0.046 4.281 4.320 0.013 0.000 0.219 370 A C 2.490 180.157 177.584 0.138 0.000 1.169 370 A CA 1.929 54.065 52.037 0.164 0.000 0.635 370 A CB -1.607 17.480 19.000 0.145 0.000 0.810 370 A HN 1.314 nan 8.150 nan 0.000 0.446 371 S N -0.088 115.698 115.700 0.143 0.000 2.368 371 S HA -0.159 4.319 4.470 0.013 0.000 0.224 371 S C 1.929 176.602 174.600 0.121 0.000 1.029 371 S CA 1.964 60.239 58.200 0.125 0.000 0.988 371 S CB -1.254 62.038 63.200 0.153 0.000 0.838 371 S HN 0.712 nan 8.310 nan 0.000 0.462 372 T N 0.208 114.840 114.554 0.130 0.000 3.043 372 T HA 0.266 4.624 4.350 0.013 0.000 0.263 372 T C 1.794 176.613 174.700 0.199 0.000 1.094 372 T CA 0.369 62.551 62.100 0.136 0.000 1.127 372 T CB -0.498 68.436 68.868 0.110 0.000 0.905 372 T HN 0.289 nan 8.240 nan 0.000 0.490 373 L N 0.133 121.490 121.223 0.224 0.000 2.201 373 L HA 0.160 4.507 4.340 0.013 0.000 0.212 373 L C 2.327 179.499 176.870 0.502 0.000 1.105 373 L CA 0.978 56.028 54.840 0.349 0.000 0.775 373 L CB -0.295 41.940 42.059 0.293 0.000 0.913 373 L HN 0.321 nan 8.230 nan 0.000 0.440 374 L N -0.389 120.999 121.223 0.274 0.000 2.291 374 L HA -0.158 4.189 4.340 0.013 0.000 0.214 374 L C 1.489 178.489 176.870 0.217 0.000 1.120 374 L CA 0.568 55.478 54.840 0.118 0.000 0.799 374 L CB -0.302 41.741 42.059 -0.026 0.000 0.925 374 L HN 0.325 nan 8.230 nan 0.000 0.446 375 N N -1.818 117.023 118.700 0.234 0.000 2.398 375 N HA -0.054 4.694 4.740 0.013 0.000 0.188 375 N C 0.498 176.148 175.510 0.233 0.000 1.122 375 N CA 0.202 53.365 53.050 0.188 0.000 0.866 375 N CB -0.214 38.344 38.487 0.118 0.000 0.970 375 N HN 0.289 nan 8.380 nan 0.000 0.462 376 H N 0.742 119.988 119.070 0.294 0.000 2.815 376 H HA 0.078 4.642 4.556 0.012 0.000 0.350 376 H C 0.821 176.222 175.328 0.122 0.000 1.080 376 H CA 0.447 56.642 56.048 0.244 0.000 1.433 376 H CB 1.121 31.116 29.762 0.388 0.000 1.432 376 H HN -0.000 nan 8.280 nan 0.000 0.592 377 S N 4.446 119.888 115.700 -0.429 0.000 2.392 377 S HA -0.245 4.232 4.470 0.013 0.000 0.232 377 S C 1.822 176.269 174.600 -0.256 0.000 1.041 377 S CA 1.428 59.339 58.200 -0.482 0.000 1.026 377 S CB -0.434 62.156 63.200 -1.018 0.000 0.845 377 S HN 0.691 nan 8.310 nan 0.000 0.465 378 F N 1.830 121.740 119.950 -0.067 0.000 2.154 378 F HA -0.147 4.388 4.527 0.012 0.000 0.301 378 F C 1.377 176.887 175.800 -0.483 0.000 1.087 378 F CA 1.072 58.912 58.000 -0.268 0.000 1.274 378 F CB -0.596 38.070 39.000 -0.556 0.000 1.009 378 F HN 0.206 nan 8.300 nan 0.000 0.485 379 F N -0.079 119.735 119.950 -0.227 0.000 2.797 379 F HA 0.126 4.661 4.527 0.013 0.000 0.302 379 F C 1.909 177.523 175.800 -0.309 0.000 1.130 379 F CA 0.019 57.778 58.000 -0.401 0.000 1.387 379 F CB -0.496 38.360 39.000 -0.239 0.000 1.107 379 F HN -0.182 nan 8.300 nan 0.000 0.577 380 K N 0.927 121.258 120.400 -0.115 0.000 2.209 380 K HA -0.216 4.111 4.320 0.013 0.000 0.204 380 K C 2.036 178.562 176.600 -0.123 0.000 1.048 380 K CA 1.372 57.600 56.287 -0.098 0.000 0.940 380 K CB -0.276 32.169 32.500 -0.091 0.000 0.729 380 K HN 0.483 nan 8.250 nan 0.000 0.451 381 Q N 0.720 120.407 119.800 -0.189 0.000 2.541 381 Q HA -0.053 4.295 4.340 0.013 0.000 0.215 381 Q C 0.738 176.605 176.000 -0.223 0.000 0.977 381 Q CA 0.384 56.078 55.803 -0.183 0.000 0.934 381 Q CB -0.062 28.549 28.738 -0.212 0.000 0.988 381 Q HN 0.117 nan 8.270 nan 0.000 0.521 387 S N -0.664 114.936 115.700 -0.167 0.000 2.575 387 S HA 0.439 4.916 4.470 0.013 0.000 0.237 387 S C 0.515 175.046 174.600 -0.115 0.000 0.975 387 S CA 0.718 58.841 58.200 -0.128 0.000 0.960 387 S CB 0.617 63.772 63.200 -0.074 0.000 0.822 387 S HN 0.514 nan 8.310 nan 0.000 0.472 388 E N -0.481 119.626 120.200 -0.155 0.000 2.653 388 E HA 0.380 4.737 4.350 0.013 0.000 0.218 388 E C 1.443 177.942 176.600 -0.168 0.000 0.911 388 E CA 0.615 56.942 56.400 -0.121 0.000 1.355 388 E CB 0.345 30.000 29.700 -0.075 0.000 1.314 388 E HN 0.488 nan 8.360 nan 0.000 0.686 389 A N 0.862 123.509 122.820 -0.288 0.000 1.984 389 A HA 0.118 4.445 4.320 0.013 0.000 0.214 389 A C 1.900 179.229 177.584 -0.426 0.000 1.173 389 A CA 0.270 52.086 52.037 -0.367 0.000 0.673 389 A CB -0.155 18.522 19.000 -0.538 0.000 0.830 389 A HN 0.247 nan 8.150 nan 0.000 0.453 390 L N -0.416 120.510 121.223 -0.495 0.000 2.095 390 L HA -0.030 4.318 4.340 0.013 0.000 0.204 390 L C -0.689 175.989 176.870 -0.320 0.000 1.080 390 L CA 1.052 55.644 54.840 -0.413 0.000 0.759 390 L CB -0.864 40.953 42.059 -0.404 0.000 0.914 390 L HN 0.211 nan 8.230 nan 0.000 0.439 391 P HA -0.191 nan 4.420 nan 0.000 0.216 391 P C 1.099 178.329 177.300 -0.116 0.000 1.153 391 P CA 1.262 64.242 63.100 -0.200 0.000 0.858 391 P CB 0.140 31.821 31.700 -0.031 0.000 0.789 392 E N -0.645 119.498 120.200 -0.096 0.000 2.077 392 E HA -0.116 4.242 4.350 0.013 0.000 0.193 392 E C 1.932 178.503 176.600 -0.048 0.000 0.989 392 E CA 0.921 57.289 56.400 -0.053 0.000 0.800 392 E CB -1.145 28.524 29.700 -0.051 0.000 0.746 392 E HN 0.185 nan 8.360 nan 0.000 0.452 393 L N -0.067 121.098 121.223 -0.096 0.000 2.265 393 L HA -0.113 4.235 4.340 0.013 0.000 0.215 393 L C 1.592 178.435 176.870 -0.045 0.000 1.117 393 L CA 0.601 55.395 54.840 -0.075 0.000 0.782 393 L CB -0.167 41.818 42.059 -0.124 0.000 0.914 393 L HN 0.158 nan 8.230 nan 0.000 0.441 394 L N -0.935 120.243 121.223 -0.076 0.000 2.592 394 L HA 0.082 4.430 4.340 0.013 0.000 0.227 394 L C 0.906 177.888 176.870 0.187 0.000 1.127 394 L CA -0.236 54.632 54.840 0.047 0.000 0.884 394 L CB -0.256 41.664 42.059 -0.231 0.000 1.065 394 L HN 0.109 nan 8.230 nan 0.000 0.457 395 R N 1.621 122.182 120.500 0.101 0.000 2.623 395 R HA 0.028 4.376 4.340 0.013 0.000 0.271 395 R C -1.534 174.708 176.300 -0.097 0.000 1.043 395 R CA -0.793 55.323 56.100 0.027 0.000 1.083 395 R CB 0.265 30.578 30.300 0.022 0.000 0.974 395 R HN -0.094 nan 8.270 nan 0.000 0.436 396 P HA 0.078 nan 4.420 nan 0.000 0.259 396 P C -0.583 176.633 177.300 -0.140 0.000 1.530 396 P CA -0.026 62.975 63.100 -0.164 0.000 1.022 396 P CB 0.421 32.037 31.700 -0.141 0.000 1.514 397 V N 0.492 120.330 119.914 -0.126 0.000 2.529 397 V HA 0.113 4.240 4.120 0.013 0.000 0.292 397 V C 0.954 177.123 176.094 0.125 0.000 1.028 397 V CA 0.644 62.957 62.300 0.023 0.000 1.074 397 V CB 0.454 32.375 31.823 0.162 0.000 0.958 397 V HN 0.145 nan 8.190 nan 0.000 0.481 398 T N 7.233 121.813 114.554 0.044 0.000 2.794 398 T HA 0.578 4.935 4.350 0.013 0.000 0.280 398 T C -2.106 172.520 174.700 -0.122 0.000 0.987 398 T CA -1.362 60.731 62.100 -0.012 0.000 0.993 398 T CB 1.396 70.258 68.868 -0.011 0.000 0.939 398 T HN 0.669 nan 8.240 nan 0.000 0.449 399 P HA 0.497 nan 4.420 nan 0.000 0.278 399 P C -0.945 176.261 177.300 -0.157 0.000 1.266 399 P CA -0.819 62.060 63.100 -0.369 0.000 0.807 399 P CB 0.709 31.948 31.700 -0.770 0.000 1.094 400 I N 0.763 121.290 120.570 -0.073 0.000 2.392 400 I HA 0.390 4.567 4.170 0.013 0.000 0.295 400 I C 0.246 176.404 176.117 0.068 0.000 0.985 400 I CA 0.094 61.392 61.300 -0.003 0.000 1.221 400 I CB 1.112 39.106 38.000 -0.010 0.000 1.366 400 I HN 0.579 nan 8.210 nan 0.000 0.467 426 V N 4.667 124.505 119.914 -0.126 0.000 2.775 426 V HA 0.087 4.214 4.120 0.013 0.000 0.299 426 V C -0.083 175.877 176.094 -0.222 0.000 1.062 426 V CA -0.143 62.058 62.300 -0.165 0.000 1.063 426 V CB 0.582 32.284 31.823 -0.201 0.000 0.994 426 V HN 0.277 nan 8.190 nan 0.000 0.483 427 D N 2.077 122.363 120.400 -0.190 0.000 2.368 427 D HA 0.091 4.739 4.640 0.013 0.000 0.240 427 D C -0.212 175.903 176.300 -0.308 0.000 1.169 427 D CA -0.496 53.387 54.000 -0.194 0.000 0.906 427 D CB 0.249 40.975 40.800 -0.123 0.000 1.187 427 D HN 0.515 nan 8.370 nan 0.000 0.435 428 D N -0.400 119.835 120.400 -0.274 0.000 2.382 428 D HA 0.105 4.753 4.640 0.013 0.000 0.240 428 D C -0.257 175.856 176.300 -0.310 0.000 1.146 428 D CA -0.284 53.499 54.000 -0.362 0.000 0.897 428 D CB 0.328 41.011 40.800 -0.194 0.000 1.197 428 D HN 0.367 nan 8.370 nan 0.000 0.432 429 W N 1.220 122.402 121.300 -0.196 0.000 2.209 429 W HA 0.153 4.821 4.660 0.012 0.000 0.344 429 W C 0.683 176.885 176.519 -0.528 0.000 1.285 429 W CA -0.560 56.535 57.345 -0.415 0.000 1.267 429 W CB 0.115 29.183 29.460 -0.653 0.000 1.167 429 W HN 0.301 nan 8.180 nan 0.000 0.574 430 E N 1.703 121.738 120.200 -0.275 0.000 2.158 430 E HA 0.575 4.932 4.350 0.013 0.000 0.271 430 E C -1.301 175.085 176.600 -0.357 0.000 0.911 430 E CA -0.771 55.476 56.400 -0.254 0.000 0.767 430 E CB 1.052 30.703 29.700 -0.081 0.000 1.120 430 E HN 0.317 nan 8.360 nan 0.000 0.405 431 F N 0.000 120.002 119.950 0.087 0.000 2.286 431 F HA 0.000 4.535 4.527 0.013 0.000 0.279 431 F CA 0.000 58.031 58.000 0.052 0.000 1.383 431 F CB 0.000 39.028 39.000 0.047 0.000 1.145 431 F HN 0.000 nan 8.300 nan 0.000 0.574