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 1syo_1_A DATA FIRST_RESID 7 DATA SEQUENCE AEFPELcSYT WEAVDTKNNM LYKINIcGNM GVAQcGPSSA VcMHDLKTDS DATA SEQUENCE FHSVGDSLLK TASRSLLEFN TTVNcKQQNH KIQSSITFLc GKTLGTPEFV DATA SEQUENCE TATDcVHYFE WRTTAAcKKN IFKANKEVPc YAFDRELKKH DLNPLIKTSG DATA SEQUENCE AYLVDDSDPD TSLFINVcRD IEVLRASSPQ VRVcPTGAAA cLVRGDRAFD DATA SEQUENCE VGRPQEGLKL VSNDRLVLSY VKEGAGQPDF cDGHSPAVTI TFVcPSERRE DATA SEQUENCE GTIPKLTAKS NcRFEIEWVT EYAcHRDYLE SRScSLSSAQ HDVAVDLQPL DATA SEQUENCE SRXXXXDSLF YTSEADEYTY YLSIcGGSQA PIcNKKDAAV cQVKKADSTQ DATA SEQUENCE VKVAGRPQNL TLRYSDGDLT LIYFGGEEcS SGFQRMSVIN FEcNQTAGNN DATA SEQUENCE GRGAPVFTGE VDcTYFFTWD TKYAcV 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.536 177.584 -0.080 0.000 1.274 7 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 7 A CB 0.000 19.003 19.000 0.005 0.000 0.831 8 E N 1.407 121.520 120.200 -0.144 0.000 2.129 8 E HA 0.416 4.610 4.350 -0.260 0.000 0.283 8 E C -0.790 175.637 176.600 -0.289 0.000 1.080 8 E CA -0.210 55.972 56.400 -0.364 0.000 0.867 8 E CB -0.173 29.258 29.700 -0.447 0.000 1.056 8 E HN 0.597 nan 8.360 nan 0.000 0.404 9 F N 1.473 121.312 119.950 -0.185 0.000 2.797 9 F HA -0.189 4.180 4.527 -0.262 0.000 0.273 9 F C -1.504 174.236 175.800 -0.100 0.000 1.020 9 F CA -0.804 57.069 58.000 -0.212 0.000 0.961 9 F CB -0.971 37.775 39.000 -0.424 0.000 1.020 9 F HN 0.450 nan 8.300 nan 0.000 0.840 10 P HA -0.271 nan 4.420 nan 0.000 0.215 10 P C 1.636 179.019 177.300 0.137 0.000 1.163 10 P CA 2.263 65.420 63.100 0.095 0.000 0.894 10 P CB -0.008 31.732 31.700 0.068 0.000 0.791 11 E N -0.074 120.215 120.200 0.148 0.000 2.396 11 E HA -0.163 4.030 4.350 -0.260 0.000 0.200 11 E C 1.681 178.485 176.600 0.340 0.000 1.023 11 E CA 1.087 57.614 56.400 0.211 0.000 0.857 11 E CB -1.034 28.772 29.700 0.176 0.000 0.775 11 E HN 0.332 nan 8.360 nan 0.000 0.525 12 L N -0.094 121.300 121.223 0.285 0.000 2.416 12 L HA 0.059 4.242 4.340 -0.260 0.000 0.216 12 L C 2.242 179.458 176.870 0.577 0.000 1.098 12 L CA 0.097 55.196 54.840 0.433 0.000 0.840 12 L CB -0.061 42.014 42.059 0.027 0.000 0.981 12 L HN 0.176 nan 8.230 nan 0.000 0.462 13 c N -0.460 118.341 118.600 0.335 0.000 2.472 13 c HA -0.048 4.365 4.570 -0.260 0.000 0.278 13 c C 2.777 176.960 174.090 0.154 0.000 1.447 13 c CA 0.609 57.089 56.329 0.251 0.000 1.773 13 c CB -0.798 41.799 42.510 0.144 0.000 1.793 13 c HN 0.444 nan 8.230 nan 0.000 0.544 14 S N -0.888 114.859 115.700 0.077 0.000 2.522 14 S HA 0.068 4.382 4.470 -0.260 0.000 0.227 14 S C -0.007 174.184 174.600 -0.683 0.000 0.986 14 S CA 0.814 58.795 58.200 -0.364 0.000 0.929 14 S CB -0.096 62.734 63.200 -0.616 0.000 0.769 14 S HN 0.711 nan 8.310 nan 0.000 0.529 15 Y N -0.152 120.259 120.300 0.184 0.000 2.605 15 Y HA 0.455 4.848 4.550 -0.262 0.000 0.343 15 Y C 0.108 176.040 175.900 0.053 0.000 1.036 15 Y CA -1.246 56.849 58.100 -0.010 0.000 1.065 15 Y CB 0.973 39.227 38.460 -0.344 0.000 1.288 15 Y HN -0.342 nan 8.280 nan 0.000 0.481 16 T N 1.922 116.532 114.554 0.095 0.000 2.781 16 T HA 0.225 4.419 4.350 -0.260 0.000 0.305 16 T C -1.151 173.587 174.700 0.063 0.000 1.001 16 T CA -0.608 61.582 62.100 0.150 0.000 0.950 16 T CB -0.329 68.600 68.868 0.102 0.000 0.955 16 T HN 0.313 nan 8.240 nan 0.000 0.471 17 W N 2.191 123.594 121.300 0.172 0.000 2.315 17 W HA 0.469 4.967 4.660 -0.271 0.000 0.316 17 W C 0.774 177.370 176.519 0.128 0.000 1.211 17 W CA -0.886 56.542 57.345 0.138 0.000 1.201 17 W CB 0.452 29.964 29.460 0.087 0.000 1.184 17 W HN 0.523 nan 8.180 nan 0.000 0.544 18 E N 1.279 121.729 120.200 0.417 0.000 2.204 18 E HA 0.712 4.906 4.350 -0.260 0.000 0.276 18 E C -0.608 176.351 176.600 0.598 0.000 0.974 18 E CA -0.541 56.118 56.400 0.431 0.000 0.815 18 E CB 1.320 31.286 29.700 0.443 0.000 1.119 18 E HN 0.516 nan 8.360 nan 0.000 0.393 19 A N 2.134 125.177 122.820 0.372 0.000 2.532 19 A HA 0.797 4.961 4.320 -0.260 0.000 0.290 19 A C -1.169 176.426 177.584 0.018 0.000 1.143 19 A CA -0.611 51.623 52.037 0.328 0.000 0.728 19 A CB 1.534 20.764 19.000 0.383 0.000 1.317 19 A HN 0.496 nan 8.150 nan 0.000 0.414 20 V N -1.783 118.071 119.914 -0.100 0.000 3.120 20 V HA 0.792 4.756 4.120 -0.260 0.000 0.303 20 V C -1.890 174.030 176.094 -0.290 0.000 1.238 20 V CA -0.692 61.436 62.300 -0.287 0.000 1.008 20 V CB 2.126 33.528 31.823 -0.702 0.000 1.064 20 V HN 0.879 nan 8.190 nan 0.000 0.434 21 D N 1.975 122.110 120.400 -0.442 0.000 2.454 21 D HA 0.449 4.932 4.640 -0.260 0.000 0.247 21 D C 1.091 177.245 176.300 -0.242 0.000 1.129 21 D CA 0.451 54.125 54.000 -0.544 0.000 0.877 21 D CB 2.034 42.295 40.800 -0.900 0.000 1.082 21 D HN 0.941 nan 8.370 nan 0.000 0.537 22 T N 1.008 115.500 114.554 -0.103 0.000 2.942 22 T HA -0.054 4.140 4.350 -0.260 0.000 0.265 22 T C 1.549 176.218 174.700 -0.052 0.000 1.062 22 T CA 0.630 62.684 62.100 -0.077 0.000 1.139 22 T CB -0.013 68.836 68.868 -0.031 0.000 0.883 22 T HN 0.262 nan 8.240 nan 0.000 0.468 23 K N 1.387 121.783 120.400 -0.008 0.000 2.360 23 K HA 0.013 4.177 4.320 -0.260 0.000 0.201 23 K C 0.818 177.403 176.600 -0.024 0.000 1.046 23 K CA 1.306 57.594 56.287 0.002 0.000 0.945 23 K CB -0.116 32.411 32.500 0.045 0.000 0.750 23 K HN 0.466 nan 8.250 nan 0.000 0.464 24 N N -0.374 118.289 118.700 -0.060 0.000 2.160 24 N HA 0.001 4.585 4.740 -0.260 0.000 0.226 24 N C -0.769 174.662 175.510 -0.132 0.000 1.256 24 N CA -0.173 52.828 53.050 -0.083 0.000 0.890 24 N CB 0.731 39.175 38.487 -0.072 0.000 1.116 24 N HN 0.001 nan 8.380 nan 0.000 0.517 25 N N 1.089 119.699 118.700 -0.150 0.000 2.738 25 N HA -0.166 4.418 4.740 -0.260 0.000 0.249 25 N C -1.249 174.104 175.510 -0.262 0.000 1.047 25 N CA 0.716 53.656 53.050 -0.184 0.000 0.707 25 N CB -0.532 37.867 38.487 -0.146 0.000 0.937 25 N HN 0.130 nan 8.380 nan 0.000 0.545 26 M N 0.537 119.944 119.600 -0.323 0.000 2.456 26 M HA 0.456 4.780 4.480 -0.260 0.000 0.324 26 M C -0.183 175.829 176.300 -0.480 0.000 1.124 26 M CA -0.769 54.264 55.300 -0.446 0.000 0.959 26 M CB 1.671 33.952 32.600 -0.531 0.000 1.692 26 M HN 0.247 nan 8.290 nan 0.000 0.444 27 L N 3.483 124.408 121.223 -0.496 0.000 2.343 27 L HA 0.536 4.719 4.340 -0.260 0.000 0.278 27 L C -1.687 175.025 176.870 -0.263 0.000 0.996 27 L CA -0.484 54.144 54.840 -0.354 0.000 0.831 27 L CB 1.139 43.015 42.059 -0.304 0.000 1.232 27 L HN 0.540 nan 8.230 nan 0.000 0.413 28 Y N 3.585 123.830 120.300 -0.092 0.000 2.310 28 Y HA 0.454 4.847 4.550 -0.261 0.000 0.326 28 Y C -0.015 175.904 175.900 0.030 0.000 1.151 28 Y CA -0.443 57.658 58.100 0.003 0.000 1.195 28 Y CB 1.206 39.740 38.460 0.123 0.000 1.210 28 Y HN 0.414 nan 8.280 nan 0.000 0.483 29 K N 3.318 123.838 120.400 0.200 0.000 2.293 29 K HA 0.533 4.697 4.320 -0.260 0.000 0.267 29 K C -1.397 175.270 176.600 0.111 0.000 1.010 29 K CA -0.079 56.305 56.287 0.162 0.000 0.875 29 K CB 0.473 33.068 32.500 0.158 0.000 1.106 29 K HN 0.548 nan 8.250 nan 0.000 0.450 30 I N 2.851 123.495 120.570 0.123 0.000 2.433 30 I HA 0.376 4.389 4.170 -0.260 0.000 0.292 30 I C -0.397 175.850 176.117 0.216 0.000 1.001 30 I CA -0.789 60.550 61.300 0.065 0.000 1.119 30 I CB 1.711 39.680 38.000 -0.051 0.000 1.289 30 I HN 0.442 nan 8.210 nan 0.000 0.438 31 N N 6.931 125.706 118.700 0.125 0.000 2.621 31 N HA 0.232 4.816 4.740 -0.260 0.000 0.271 31 N C 0.610 176.181 175.510 0.102 0.000 1.181 31 N CA -0.343 52.827 53.050 0.201 0.000 0.805 31 N CB 1.342 39.909 38.487 0.133 0.000 1.351 31 N HN 0.474 nan 8.380 nan 0.000 0.539 32 I N 0.699 121.407 120.570 0.231 0.000 2.381 32 I HA -0.246 3.768 4.170 -0.260 0.000 0.255 32 I C 1.680 177.900 176.117 0.172 0.000 1.140 32 I CA 1.082 62.530 61.300 0.246 0.000 1.404 32 I CB -0.712 37.489 38.000 0.335 0.000 1.075 32 I HN 0.514 nan 8.210 nan 0.000 0.433 33 c N 0.327 119.006 118.600 0.133 0.000 2.754 33 c HA 0.394 4.808 4.570 -0.260 0.000 0.276 33 c C 2.120 176.241 174.090 0.052 0.000 1.264 33 c CA 0.368 56.754 56.329 0.094 0.000 1.700 33 c CB -0.809 41.754 42.510 0.088 0.000 1.885 33 c HN 0.756 nan 8.230 nan 0.000 0.607 34 G N 1.885 110.694 108.800 0.015 0.000 2.451 34 G HA2 -0.304 3.500 3.960 -0.260 0.000 0.253 34 G HA3 -0.304 3.500 3.960 -0.260 0.000 0.253 34 G C 0.401 175.307 174.900 0.010 0.000 1.033 34 G CA 0.575 45.669 45.100 -0.011 0.000 0.633 34 G HN 0.569 nan 8.290 nan 0.000 0.537 35 N N 1.361 120.076 118.700 0.025 0.000 3.167 35 N HA 0.221 4.805 4.740 -0.260 0.000 0.318 35 N C 1.851 177.375 175.510 0.024 0.000 1.268 35 N CA 1.026 54.088 53.050 0.019 0.000 1.197 35 N CB -0.096 38.401 38.487 0.017 0.000 1.464 35 N HN 0.870 nan 8.380 nan 0.000 0.555 36 M N -1.970 117.645 119.600 0.026 0.000 2.510 36 M HA 0.212 4.536 4.480 -0.260 0.000 0.256 36 M C 0.904 177.216 176.300 0.020 0.000 1.132 36 M CA 0.419 55.741 55.300 0.037 0.000 1.105 36 M CB 0.206 32.837 32.600 0.053 0.000 1.375 36 M HN 0.050 nan 8.290 nan 0.000 0.477 37 G N 2.005 110.809 108.800 0.006 0.000 2.363 37 G HA2 -0.145 3.659 3.960 -0.260 0.000 0.286 37 G HA3 -0.145 3.659 3.960 -0.260 0.000 0.286 37 G C -0.226 174.662 174.900 -0.020 0.000 0.975 37 G CA 0.227 45.322 45.100 -0.009 0.000 1.309 37 G HN 0.490 nan 8.290 nan 0.000 0.491 38 V N 1.283 121.180 119.914 -0.027 0.000 2.666 38 V HA 0.487 4.450 4.120 -0.260 0.000 0.306 38 V C 1.852 177.878 176.094 -0.112 0.000 1.156 38 V CA 0.240 62.501 62.300 -0.065 0.000 1.274 38 V CB -0.102 31.717 31.823 -0.005 0.000 1.536 38 V HN 1.600 nan 8.190 nan 0.000 0.640 39 A N 1.163 123.925 122.820 -0.096 0.000 1.751 39 A HA -0.427 3.737 4.320 -0.260 0.000 0.294 39 A C 1.822 179.339 177.584 -0.111 0.000 3.164 39 A CA 2.989 54.970 52.037 -0.094 0.000 0.852 39 A CB -0.705 18.236 19.000 -0.099 0.000 0.808 39 A HN 0.691 nan 8.150 nan 0.000 0.555 40 Q N -2.481 117.196 119.800 -0.204 0.000 2.591 40 Q HA -0.001 4.183 4.340 -0.260 0.000 0.219 40 Q C 1.148 177.107 176.000 -0.070 0.000 0.981 40 Q CA 0.654 56.328 55.803 -0.214 0.000 0.945 40 Q CB -0.392 28.032 28.738 -0.524 0.000 0.985 40 Q HN 0.721 nan 8.270 nan 0.000 0.542 41 c N -0.566 118.015 118.600 -0.032 0.000 3.911 41 c HA 0.394 4.807 4.570 -0.260 0.000 0.318 41 c C 0.559 174.651 174.090 0.003 0.000 1.643 41 c CA 0.224 56.573 56.329 0.034 0.000 1.845 41 c CB 0.098 42.664 42.510 0.094 0.000 2.981 41 c HN 0.661 nan 8.230 nan 0.000 0.656 42 G N 2.226 111.018 108.800 -0.013 0.000 3.172 42 G HA2 -0.099 3.704 3.960 -0.260 0.000 0.686 42 G HA3 -0.099 3.704 3.960 -0.260 0.000 0.686 42 G C -1.542 173.350 174.900 -0.012 0.000 1.009 42 G CA -0.437 44.655 45.100 -0.013 0.000 0.787 42 G HN 0.117 nan 8.290 nan 0.000 0.559 43 P HA -0.155 nan 4.420 nan 0.000 0.218 43 P C 1.858 179.155 177.300 -0.005 0.000 1.154 43 P CA 2.289 65.384 63.100 -0.008 0.000 0.872 43 P CB 0.090 31.786 31.700 -0.006 0.000 0.790 44 S N -3.026 112.671 115.700 -0.004 0.000 2.572 44 S HA 0.178 4.492 4.470 -0.260 0.000 0.228 44 S C 0.741 175.328 174.600 -0.021 0.000 0.963 44 S CA -0.463 57.735 58.200 -0.003 0.000 0.939 44 S CB -0.675 62.531 63.200 0.011 0.000 0.804 44 S HN -0.038 nan 8.310 nan 0.000 0.480 45 S N 1.163 116.846 115.700 -0.029 0.000 2.525 45 S HA 0.517 4.831 4.470 -0.260 0.000 0.285 45 S C 1.112 175.650 174.600 -0.103 0.000 1.283 45 S CA 0.087 58.254 58.200 -0.056 0.000 1.072 45 S CB 0.640 63.822 63.200 -0.030 0.000 0.867 45 S HN 0.615 nan 8.310 nan 0.000 0.492 46 A N 4.858 127.542 122.820 -0.226 0.000 2.063 46 A HA 0.424 4.588 4.320 -0.260 0.000 0.211 46 A C 0.154 177.516 177.584 -0.369 0.000 1.177 46 A CA 0.168 51.959 52.037 -0.410 0.000 0.759 46 A CB 0.402 18.806 19.000 -0.994 0.000 0.857 46 A HN 0.706 nan 8.150 nan 0.000 0.468 47 V N -0.142 119.608 119.914 -0.274 0.000 2.524 47 V HA 0.320 4.284 4.120 -0.260 0.000 0.297 47 V C -1.033 175.039 176.094 -0.036 0.000 1.035 47 V CA -0.899 61.309 62.300 -0.153 0.000 0.867 47 V CB 0.859 32.584 31.823 -0.164 0.000 1.004 47 V HN 0.313 nan 8.190 nan 0.000 0.426 48 c N 7.612 126.236 118.600 0.040 0.000 2.293 48 c HA 0.722 5.136 4.570 -0.260 0.000 0.323 48 c C 0.059 174.189 174.090 0.067 0.000 1.240 48 c CA -0.572 55.796 56.329 0.065 0.000 1.497 48 c CB 0.268 42.846 42.510 0.112 0.000 2.171 48 c HN 1.011 nan 8.230 nan 0.000 0.465 49 M N 6.196 125.791 119.600 -0.008 0.000 2.233 49 M HA 0.350 4.673 4.480 -0.260 0.000 0.355 49 M C -0.618 175.521 176.300 -0.269 0.000 1.191 49 M CA 0.065 55.230 55.300 -0.225 0.000 1.101 49 M CB 0.520 32.966 32.600 -0.258 0.000 1.592 49 M HN 0.935 nan 8.290 nan 0.000 0.461 50 H N 4.072 122.797 119.070 -0.576 0.000 2.762 50 H HA 0.200 4.625 4.556 -0.219 0.000 0.310 50 H C -1.314 173.691 175.328 -0.539 0.000 1.004 50 H CA -0.936 54.636 56.048 -0.793 0.000 1.267 50 H CB 0.843 29.956 29.762 -1.081 0.000 1.437 50 H HN 0.675 nan 8.280 nan 0.000 0.498 51 D N 5.779 126.088 120.400 -0.152 0.000 2.338 51 D HA -0.012 4.472 4.640 -0.260 0.000 0.255 51 D C 1.230 177.414 176.300 -0.194 0.000 1.237 51 D CA 0.041 53.932 54.000 -0.182 0.000 0.883 51 D CB 1.002 41.741 40.800 -0.102 0.000 1.087 51 D HN 0.696 nan 8.370 nan 0.000 0.485 52 L N 4.409 125.419 121.223 -0.354 0.000 2.027 52 L HA -0.195 3.989 4.340 -0.260 0.000 0.206 52 L C 2.590 179.373 176.870 -0.144 0.000 1.074 52 L CA 0.944 55.575 54.840 -0.348 0.000 0.745 52 L CB -0.444 41.406 42.059 -0.348 0.000 0.898 52 L HN 0.473 nan 8.230 nan 0.000 0.433 53 K N 0.322 120.651 120.400 -0.118 0.000 2.009 53 K HA -0.198 3.965 4.320 -0.260 0.000 0.210 53 K C 1.732 178.312 176.600 -0.034 0.000 1.049 53 K CA 2.100 58.346 56.287 -0.068 0.000 0.929 53 K CB -1.018 31.443 32.500 -0.066 0.000 0.714 53 K HN 0.339 nan 8.250 nan 0.000 0.440 54 T N -0.923 113.614 114.554 -0.030 0.000 3.169 54 T HA -0.038 4.156 4.350 -0.260 0.000 0.250 54 T C 0.375 175.100 174.700 0.043 0.000 1.111 54 T CA 0.207 62.306 62.100 -0.001 0.000 1.010 54 T CB -0.482 68.378 68.868 -0.014 0.000 0.984 54 T HN 0.365 nan 8.240 nan 0.000 0.537 55 D N 2.061 122.503 120.400 0.069 0.000 2.779 55 D HA -0.168 4.316 4.640 -0.260 0.000 0.223 55 D C -0.244 176.187 176.300 0.218 0.000 1.227 55 D CA 1.104 55.230 54.000 0.209 0.000 0.653 55 D CB -1.137 39.767 40.800 0.173 0.000 0.973 55 D HN 0.812 nan 8.370 nan 0.000 0.402 56 S N -0.231 115.569 115.700 0.167 0.000 2.632 56 S HA 0.787 5.101 4.470 -0.260 0.000 0.289 56 S C -0.581 174.020 174.600 0.002 0.000 1.115 56 S CA -0.976 57.311 58.200 0.145 0.000 0.889 56 S CB 1.686 64.938 63.200 0.087 0.000 1.116 56 S HN 0.051 nan 8.310 nan 0.000 0.486 57 F N 1.258 121.170 119.950 -0.063 0.000 2.427 57 F HA 0.470 4.860 4.527 -0.228 0.000 0.348 57 F C 0.049 175.891 175.800 0.069 0.000 1.125 57 F CA -0.469 57.500 58.000 -0.052 0.000 0.989 57 F CB 1.385 40.303 39.000 -0.136 0.000 1.165 57 F HN 0.782 nan 8.300 nan 0.000 0.442 58 H N 1.239 120.326 119.070 0.029 0.000 2.646 58 H HA 0.371 4.768 4.556 -0.265 0.000 0.328 58 H C -0.469 174.869 175.328 0.016 0.000 0.998 58 H CA -0.563 55.502 56.048 0.028 0.000 1.225 58 H CB 1.509 31.275 29.762 0.006 0.000 1.457 58 H HN 0.478 nan 8.280 nan 0.000 0.505 59 S N 3.527 119.107 115.700 -0.201 0.000 2.505 59 S HA 0.201 4.515 4.470 -0.260 0.000 0.276 59 S C 0.856 175.308 174.600 -0.248 0.000 1.274 59 S CA -0.079 58.026 58.200 -0.158 0.000 1.053 59 S CB -0.070 63.070 63.200 -0.099 0.000 0.919 59 S HN 0.636 nan 8.310 nan 0.000 0.490 60 V N 2.304 122.127 119.914 -0.151 0.000 3.176 60 V HA 0.711 4.674 4.120 -0.260 0.000 0.332 60 V C 0.482 176.568 176.094 -0.013 0.000 1.414 60 V CA 0.226 62.451 62.300 -0.125 0.000 1.133 60 V CB -0.127 31.494 31.823 -0.336 0.000 1.088 60 V HN 0.917 nan 8.190 nan 0.000 0.473 61 G N -0.105 108.685 108.800 -0.018 0.000 2.596 61 G HA2 0.385 4.188 3.960 -0.260 0.000 0.300 61 G HA3 0.385 4.188 3.960 -0.260 0.000 0.300 61 G C -2.221 172.663 174.900 -0.025 0.000 1.370 61 G CA -0.351 44.779 45.100 0.050 0.000 1.170 61 G HN 0.118 nan 8.290 nan 0.000 0.594 62 D N 1.738 122.185 120.400 0.078 0.000 2.193 62 D HA 0.344 4.827 4.640 -0.260 0.000 0.244 62 D C 1.702 178.088 176.300 0.144 0.000 1.064 62 D CA 0.016 54.047 54.000 0.051 0.000 0.845 62 D CB 2.059 42.894 40.800 0.059 0.000 1.148 62 D HN 0.295 nan 8.370 nan 0.000 0.464 63 S N 3.379 119.112 115.700 0.055 0.000 2.419 63 S HA -0.146 4.167 4.470 -0.260 0.000 0.233 63 S C 1.899 176.607 174.600 0.180 0.000 1.016 63 S CA 0.620 58.906 58.200 0.144 0.000 0.974 63 S CB -0.234 62.993 63.200 0.047 0.000 0.786 63 S HN 0.626 nan 8.310 nan 0.000 0.492 64 L N -0.151 121.140 121.223 0.114 0.000 2.599 64 L HA 0.263 4.446 4.340 -0.260 0.000 0.230 64 L C -0.056 176.866 176.870 0.086 0.000 1.141 64 L CA 0.187 55.078 54.840 0.084 0.000 0.877 64 L CB -0.377 41.714 42.059 0.053 0.000 1.009 64 L HN 0.261 nan 8.230 nan 0.000 0.447 65 L N 0.150 121.448 121.223 0.126 0.000 3.096 65 L HA 0.280 4.464 4.340 -0.260 0.000 0.272 65 L C 0.179 177.113 176.870 0.107 0.000 1.311 65 L CA 0.350 55.250 54.840 0.100 0.000 0.943 65 L CB 0.260 42.377 42.059 0.097 0.000 1.348 65 L HN -0.011 nan 8.230 nan 0.000 0.562 66 K N 0.215 120.662 120.400 0.079 0.000 2.118 66 K HA 0.656 4.819 4.320 -0.260 0.000 0.267 66 K C -0.731 175.803 176.600 -0.111 0.000 0.991 66 K CA -0.208 56.043 56.287 -0.060 0.000 0.916 66 K CB 1.106 33.595 32.500 -0.018 0.000 1.041 66 K HN 0.081 nan 8.250 nan 0.000 0.455 67 T N 2.037 116.476 114.554 -0.192 0.000 2.890 67 T HA 0.513 4.707 4.350 -0.260 0.000 0.295 67 T C -1.347 173.253 174.700 -0.167 0.000 0.993 67 T CA -0.614 61.409 62.100 -0.129 0.000 0.979 67 T CB 1.440 70.260 68.868 -0.079 0.000 0.967 67 T HN 0.668 nan 8.240 nan 0.000 0.441 68 A N 2.819 125.552 122.820 -0.144 0.000 2.355 68 A HA 0.944 5.108 4.320 -0.260 0.000 0.324 68 A C 0.182 177.703 177.584 -0.105 0.000 1.117 68 A CA -0.677 51.264 52.037 -0.159 0.000 0.785 68 A CB 1.223 20.084 19.000 -0.232 0.000 1.254 68 A HN 0.879 nan 8.150 nan 0.000 0.453 69 S N 1.111 116.766 115.700 -0.074 0.000 2.851 69 S HA 0.552 4.866 4.470 -0.260 0.000 0.317 69 S C 1.009 175.601 174.600 -0.013 0.000 1.144 69 S CA -0.352 57.831 58.200 -0.028 0.000 0.862 69 S CB 0.984 64.193 63.200 0.014 0.000 1.259 69 S HN 0.838 nan 8.310 nan 0.000 0.564 70 R N 0.362 120.881 120.500 0.032 0.000 2.113 70 R HA -0.028 4.156 4.340 -0.260 0.000 0.231 70 R C 0.983 177.391 176.300 0.181 0.000 1.129 70 R CA 2.102 58.250 56.100 0.080 0.000 0.915 70 R CB -0.761 29.588 30.300 0.081 0.000 0.837 70 R HN 0.628 nan 8.270 nan 0.000 0.430 71 S N -0.147 115.668 115.700 0.193 0.000 2.561 71 S HA 0.256 4.570 4.470 -0.260 0.000 0.245 71 S C -0.951 173.859 174.600 0.350 0.000 1.001 71 S CA -0.511 57.867 58.200 0.297 0.000 1.002 71 S CB 0.446 63.770 63.200 0.206 0.000 0.805 71 S HN 0.217 nan 8.310 nan 0.000 0.458 72 L N 1.385 122.784 121.223 0.293 0.000 2.505 72 L HA 0.572 4.755 4.340 -0.260 0.000 0.266 72 L C -1.780 175.200 176.870 0.183 0.000 0.954 72 L CA -0.367 54.635 54.840 0.269 0.000 0.852 72 L CB 1.400 43.549 42.059 0.151 0.000 1.282 72 L HN 0.061 nan 8.230 nan 0.000 0.403 73 L N 4.695 126.068 121.223 0.249 0.000 2.349 73 L HA 0.577 4.761 4.340 -0.260 0.000 0.278 73 L C -0.616 176.143 176.870 -0.186 0.000 0.996 73 L CA -0.489 54.338 54.840 -0.021 0.000 0.825 73 L CB 1.905 44.042 42.059 0.129 0.000 1.243 73 L HN 0.615 nan 8.230 nan 0.000 0.412 74 E N 3.610 123.592 120.200 -0.362 0.000 2.199 74 E HA 0.504 4.698 4.350 -0.260 0.000 0.269 74 E C -1.556 174.759 176.600 -0.475 0.000 0.899 74 E CA -0.603 55.645 56.400 -0.254 0.000 0.772 74 E CB 2.315 31.966 29.700 -0.081 0.000 1.155 74 E HN 0.232 nan 8.360 nan 0.000 0.408 75 F N 1.909 121.907 119.950 0.081 0.000 2.445 75 F HA 0.306 4.677 4.527 -0.260 0.000 0.348 75 F C 0.527 176.359 175.800 0.054 0.000 1.125 75 F CA -0.687 57.350 58.000 0.062 0.000 0.983 75 F CB 1.047 40.084 39.000 0.062 0.000 1.198 75 F HN 0.255 nan 8.300 nan 0.000 0.436 76 N N 1.025 119.838 118.700 0.189 0.000 2.458 76 N HA 0.588 5.171 4.740 -0.260 0.000 0.271 76 N C -0.098 175.485 175.510 0.121 0.000 1.210 76 N CA -0.180 52.949 53.050 0.130 0.000 0.978 76 N CB 1.851 40.388 38.487 0.083 0.000 1.206 76 N HN 0.625 nan 8.380 nan 0.000 0.536 77 T N -3.745 110.863 114.554 0.089 0.000 2.742 77 T HA 0.322 4.516 4.350 -0.260 0.000 0.282 77 T C 0.946 175.677 174.700 0.052 0.000 1.025 77 T CA -0.561 61.575 62.100 0.060 0.000 1.020 77 T CB 1.210 70.100 68.868 0.036 0.000 1.317 77 T HN 0.545 nan 8.240 nan 0.000 0.538 78 T N -2.243 112.334 114.554 0.038 0.000 2.990 78 T HA 0.249 4.442 4.350 -0.260 0.000 0.249 78 T C 0.725 175.453 174.700 0.045 0.000 1.039 78 T CA -0.017 62.106 62.100 0.038 0.000 1.036 78 T CB -0.365 68.521 68.868 0.030 0.000 0.994 78 T HN 0.510 nan 8.240 nan 0.000 0.489 79 V N 4.607 124.548 119.914 0.045 0.000 2.540 79 V HA 0.224 4.187 4.120 -0.260 0.000 0.297 79 V C 0.086 176.233 176.094 0.088 0.000 1.024 79 V CA -0.817 61.522 62.300 0.065 0.000 1.105 79 V CB -0.659 31.199 31.823 0.060 0.000 0.938 79 V HN 0.679 nan 8.190 nan 0.000 0.482 80 N N 3.868 122.623 118.700 0.092 0.000 2.508 80 N HA 0.439 5.022 4.740 -0.260 0.000 0.285 80 N C -0.276 175.308 175.510 0.123 0.000 1.144 80 N CA -0.662 52.451 53.050 0.105 0.000 0.978 80 N CB 0.643 39.183 38.487 0.088 0.000 1.180 80 N HN 0.545 nan 8.380 nan 0.000 0.484 81 c N 0.465 119.148 118.600 0.139 0.000 2.641 81 c HA 0.163 4.577 4.570 -0.260 0.000 0.318 81 c C 2.143 176.290 174.090 0.096 0.000 1.490 81 c CA -0.485 55.919 56.329 0.125 0.000 2.260 81 c CB 0.133 42.714 42.510 0.119 0.000 2.103 81 c HN 1.011 nan 8.230 nan 0.000 0.641 82 K N 0.633 121.075 120.400 0.069 0.000 2.152 82 K HA -0.191 3.973 4.320 -0.260 0.000 0.206 82 K C 0.901 177.532 176.600 0.052 0.000 1.048 82 K CA 1.444 57.761 56.287 0.050 0.000 0.933 82 K CB -0.105 32.413 32.500 0.030 0.000 0.721 82 K HN 0.713 nan 8.250 nan 0.000 0.447 83 Q N 1.971 121.803 119.800 0.054 0.000 2.288 83 Q HA 0.010 4.194 4.340 -0.260 0.000 0.258 83 Q C -0.724 175.361 176.000 0.140 0.000 0.957 83 Q CA -0.507 55.337 55.803 0.069 0.000 0.919 83 Q CB 0.933 29.670 28.738 -0.002 0.000 1.185 83 Q HN 0.341 nan 8.270 nan 0.000 0.408 84 Q N 3.432 123.303 119.800 0.118 0.000 2.386 84 Q HA -0.136 4.048 4.340 -0.260 0.000 0.282 84 Q C -0.323 175.755 176.000 0.130 0.000 1.050 84 Q CA 0.740 56.606 55.803 0.106 0.000 0.918 84 Q CB 0.383 29.165 28.738 0.072 0.000 1.266 84 Q HN 0.954 nan 8.270 nan 0.000 0.423 85 N N 0.846 119.587 118.700 0.067 0.000 2.909 85 N HA -0.196 4.388 4.740 -0.260 0.000 0.242 85 N C -1.274 174.168 175.510 -0.114 0.000 0.975 85 N CA 1.133 54.173 53.050 -0.015 0.000 0.921 85 N CB -1.078 37.385 38.487 -0.040 0.000 1.112 85 N HN 0.609 nan 8.380 nan 0.000 0.581 86 H N 0.536 119.632 119.070 0.043 0.000 2.547 86 H HA 0.395 4.795 4.556 -0.260 0.000 0.342 86 H C 0.083 175.446 175.328 0.059 0.000 1.048 86 H CA -0.189 55.889 56.048 0.051 0.000 1.204 86 H CB 1.589 31.383 29.762 0.053 0.000 1.493 86 H HN 0.011 nan 8.280 nan 0.000 0.511 87 K N 2.707 123.202 120.400 0.159 0.000 2.221 87 K HA 0.432 4.596 4.320 -0.260 0.000 0.243 87 K C 0.195 176.886 176.600 0.151 0.000 0.968 87 K CA -0.820 55.544 56.287 0.130 0.000 0.846 87 K CB 2.304 34.855 32.500 0.085 0.000 1.141 87 K HN 0.382 nan 8.250 nan 0.000 0.434 88 I N 2.596 123.252 120.570 0.144 0.000 2.813 88 I HA -0.099 3.915 4.170 -0.260 0.000 0.287 88 I C 0.358 176.566 176.117 0.151 0.000 1.196 88 I CA 0.565 61.965 61.300 0.167 0.000 1.421 88 I CB 0.223 38.320 38.000 0.162 0.000 1.365 88 I HN 0.597 nan 8.210 nan 0.000 0.591 89 Q N 3.318 123.226 119.800 0.181 0.000 2.575 89 Q HA 0.637 4.821 4.340 -0.260 0.000 0.290 89 Q C -1.665 174.449 176.000 0.191 0.000 0.963 89 Q CA -1.092 54.810 55.803 0.165 0.000 0.783 89 Q CB 1.962 30.776 28.738 0.127 0.000 1.467 89 Q HN 0.487 nan 8.270 nan 0.000 0.402 90 S N 0.487 116.318 115.700 0.218 0.000 2.542 90 S HA 0.726 5.040 4.470 -0.260 0.000 0.293 90 S C -1.451 173.298 174.600 0.247 0.000 1.089 90 S CA -0.692 57.670 58.200 0.271 0.000 0.961 90 S CB 1.937 65.347 63.200 0.349 0.000 1.062 90 S HN 0.533 nan 8.310 nan 0.000 0.483 91 S N 2.220 118.049 115.700 0.214 0.000 2.594 91 S HA 0.710 5.024 4.470 -0.260 0.000 0.296 91 S C -1.312 173.493 174.600 0.341 0.000 1.124 91 S CA -0.624 57.709 58.200 0.221 0.000 1.011 91 S CB 0.215 63.525 63.200 0.183 0.000 1.016 91 S HN 0.599 nan 8.310 nan 0.000 0.485 92 I N 4.009 124.756 120.570 0.295 0.000 2.439 92 I HA 0.285 4.299 4.170 -0.260 0.000 0.285 92 I C -0.138 176.031 176.117 0.087 0.000 1.021 92 I CA -0.518 60.905 61.300 0.206 0.000 1.091 92 I CB 2.230 40.341 38.000 0.185 0.000 1.242 92 I HN 0.446 nan 8.210 nan 0.000 0.439 93 T N 6.074 120.644 114.554 0.026 0.000 2.817 93 T HA 0.457 4.651 4.350 -0.260 0.000 0.293 93 T C -0.490 174.135 174.700 -0.125 0.000 0.964 93 T CA 0.014 62.146 62.100 0.053 0.000 1.085 93 T CB 0.294 69.203 68.868 0.069 0.000 0.921 93 T HN 0.107 nan 8.240 nan 0.000 0.502 94 F N 3.239 123.274 119.950 0.143 0.000 2.427 94 F HA 0.556 4.929 4.527 -0.256 0.000 0.346 94 F C 0.105 175.905 175.800 -0.000 0.000 1.120 94 F CA -0.989 57.040 58.000 0.048 0.000 1.033 94 F CB 0.995 40.005 39.000 0.016 0.000 1.126 94 F HN 0.185 nan 8.300 nan 0.000 0.462 95 L N 3.113 124.387 121.223 0.085 0.000 2.381 95 L HA 0.425 4.609 4.340 -0.260 0.000 0.268 95 L C -0.407 176.468 176.870 0.007 0.000 0.997 95 L CA -1.047 53.819 54.840 0.044 0.000 0.818 95 L CB 1.907 43.975 42.059 0.015 0.000 1.310 95 L HN 0.629 nan 8.230 nan 0.000 0.416 96 c N 2.240 120.855 118.600 0.025 0.000 2.634 96 c HA 0.575 4.989 4.570 -0.260 0.000 0.418 96 c C 0.899 175.049 174.090 0.100 0.000 1.373 96 c CA 0.227 56.590 56.329 0.056 0.000 1.756 96 c CB -0.954 41.643 42.510 0.145 0.000 2.589 96 c HN 0.927 nan 8.230 nan 0.000 0.602 97 G N 4.259 113.094 108.800 0.059 0.000 2.733 97 G HA2 0.456 4.259 3.960 -0.260 0.000 0.288 97 G HA3 0.456 4.259 3.960 -0.260 0.000 0.288 97 G C -0.253 174.590 174.900 -0.096 0.000 1.373 97 G CA -0.530 44.623 45.100 0.088 0.000 0.895 97 G HN 0.746 nan 8.290 nan 0.000 0.479 98 K N -0.794 119.526 120.400 -0.132 0.000 2.374 98 K HA 0.188 4.352 4.320 -0.260 0.000 0.196 98 K C 0.600 177.171 176.600 -0.048 0.000 1.023 98 K CA 0.498 56.643 56.287 -0.238 0.000 1.103 98 K CB 0.574 32.864 32.500 -0.350 0.000 0.848 98 K HN 0.632 nan 8.250 nan 0.000 0.528 99 T N -3.854 110.705 114.554 0.008 0.000 2.812 99 T HA 0.299 4.493 4.350 -0.260 0.000 0.294 99 T C 0.833 175.593 174.700 0.100 0.000 1.159 99 T CA -0.889 61.250 62.100 0.065 0.000 1.008 99 T CB 0.984 69.894 68.868 0.070 0.000 1.289 99 T HN -0.162 nan 8.240 nan 0.000 0.514 100 L N 0.956 122.280 121.223 0.168 0.000 2.265 100 L HA 0.184 4.367 4.340 -0.260 0.000 0.215 100 L C 1.929 178.995 176.870 0.326 0.000 1.117 100 L CA 1.473 56.449 54.840 0.226 0.000 0.782 100 L CB -1.444 40.853 42.059 0.396 0.000 0.914 100 L HN 1.235 nan 8.230 nan 0.000 0.441 101 G N 0.404 109.387 108.800 0.305 0.000 2.575 101 G HA2 -0.334 3.469 3.960 -0.260 0.000 0.267 101 G HA3 -0.334 3.469 3.960 -0.260 0.000 0.267 101 G C 0.053 175.138 174.900 0.308 0.000 1.264 101 G CA 0.143 45.412 45.100 0.281 0.000 0.935 101 G HN 0.457 nan 8.290 nan 0.000 0.568 102 T N -1.794 112.734 114.554 -0.044 0.000 2.982 102 T HA 0.681 4.875 4.350 -0.260 0.000 0.321 102 T C -3.229 170.880 174.700 -0.985 0.000 1.229 102 T CA -0.532 61.249 62.100 -0.531 0.000 1.044 102 T CB 3.117 71.487 68.868 -0.830 0.000 1.184 102 T HN 0.780 nan 8.240 nan 0.000 0.477 103 P HA 0.273 nan 4.420 nan 0.000 0.275 103 P C -0.545 176.604 177.300 -0.251 0.000 1.276 103 P CA -0.037 62.476 63.100 -0.978 0.000 0.782 103 P CB 0.512 31.574 31.700 -1.063 0.000 0.851 104 E N 3.077 123.221 120.200 -0.094 0.000 2.229 104 E HA 0.173 4.367 4.350 -0.260 0.000 0.283 104 E C -0.259 176.438 176.600 0.162 0.000 1.030 104 E CA -0.794 55.636 56.400 0.050 0.000 0.836 104 E CB 0.588 30.285 29.700 -0.006 0.000 1.068 104 E HN 0.372 nan 8.360 nan 0.000 0.401 105 F N 4.086 124.067 119.950 0.051 0.000 2.538 105 F HA -0.020 4.412 4.527 -0.158 0.000 0.371 105 F C 1.062 176.763 175.800 -0.165 0.000 1.087 105 F CA -0.077 57.810 58.000 -0.188 0.000 1.250 105 F CB 0.596 39.517 39.000 -0.131 0.000 1.110 105 F HN 0.205 nan 8.300 nan 0.000 0.570 106 V N 1.785 121.121 119.914 -0.962 0.000 2.908 106 V HA 0.375 4.338 4.120 -0.260 0.000 0.240 106 V C 0.356 175.833 176.094 -1.028 0.000 1.117 106 V CA 1.033 62.905 62.300 -0.714 0.000 1.133 106 V CB 0.077 31.675 31.823 -0.376 0.000 0.857 106 V HN 0.929 nan 8.190 nan 0.000 0.478 107 T N -1.077 112.617 114.554 -1.433 0.000 2.913 107 T HA 0.617 4.811 4.350 -0.260 0.000 0.341 107 T C -1.583 172.920 174.700 -0.329 0.000 1.855 107 T CA 0.210 61.779 62.100 -0.886 0.000 1.049 107 T CB 0.929 69.582 68.868 -0.358 0.000 1.769 107 T HN 1.472 nan 8.240 nan 0.000 0.511 108 A N 1.529 124.390 122.820 0.068 0.000 2.527 108 A HA 1.028 5.192 4.320 -0.260 0.000 0.293 108 A C -0.144 177.443 177.584 0.006 0.000 1.117 108 A CA -0.078 51.993 52.037 0.057 0.000 0.723 108 A CB 1.793 20.854 19.000 0.101 0.000 1.313 108 A HN 1.594 nan 8.150 nan 0.000 0.411 109 T N -2.859 111.638 114.554 -0.096 0.000 2.864 109 T HA 0.456 4.650 4.350 -0.260 0.000 0.299 109 T C 0.378 175.024 174.700 -0.090 0.000 1.166 109 T CA 0.328 62.401 62.100 -0.045 0.000 1.007 109 T CB 1.343 70.220 68.868 0.016 0.000 1.219 109 T HN 0.589 nan 8.240 nan 0.000 0.506 110 D N -0.547 119.833 120.400 -0.034 0.000 2.244 110 D HA -0.192 4.292 4.640 -0.260 0.000 0.197 110 D C 1.674 177.992 176.300 0.031 0.000 1.006 110 D CA 2.161 56.160 54.000 -0.001 0.000 0.888 110 D CB -0.080 40.721 40.800 0.002 0.000 0.912 110 D HN 0.588 nan 8.370 nan 0.000 0.452 111 c N -0.972 117.634 118.600 0.009 0.000 2.689 111 c HA 0.386 4.800 4.570 -0.260 0.000 0.336 111 c C 0.037 174.173 174.090 0.077 0.000 1.304 111 c CA -0.360 56.005 56.329 0.059 0.000 1.860 111 c CB 0.190 42.709 42.510 0.015 0.000 2.405 111 c HN 0.065 nan 8.230 nan 0.000 0.557 112 V N 1.329 121.225 119.914 -0.031 0.000 2.638 112 V HA 0.397 4.360 4.120 -0.260 0.000 0.306 112 V C -1.506 174.386 176.094 -0.335 0.000 1.052 112 V CA -0.489 61.736 62.300 -0.126 0.000 0.885 112 V CB 1.394 33.060 31.823 -0.262 0.000 0.999 112 V HN 0.335 nan 8.190 nan 0.000 0.424 113 H N 3.638 122.581 119.070 -0.212 0.000 2.519 113 H HA 0.633 5.025 4.556 -0.273 0.000 0.316 113 H C -1.142 173.964 175.328 -0.370 0.000 1.065 113 H CA -0.440 55.527 56.048 -0.135 0.000 1.264 113 H CB 0.614 30.477 29.762 0.168 0.000 1.413 113 H HN 0.562 nan 8.280 nan 0.000 0.465 114 Y N 2.599 122.769 120.300 -0.217 0.000 2.387 114 Y HA 0.496 4.887 4.550 -0.265 0.000 0.336 114 Y C -0.465 175.046 175.900 -0.649 0.000 1.067 114 Y CA -0.670 57.282 58.100 -0.247 0.000 1.114 114 Y CB 1.052 39.381 38.460 -0.219 0.000 1.208 114 Y HN 0.468 nan 8.280 nan 0.000 0.458 115 F N 0.202 120.195 119.950 0.073 0.000 2.613 115 F HA 0.500 4.861 4.527 -0.275 0.000 0.314 115 F C -0.467 175.312 175.800 -0.034 0.000 1.075 115 F CA -1.127 56.864 58.000 -0.016 0.000 0.945 115 F CB 2.244 41.230 39.000 -0.023 0.000 1.310 115 F HN 0.345 nan 8.300 nan 0.000 0.467 116 E N 0.749 121.018 120.200 0.116 0.000 2.293 116 E HA 0.317 4.511 4.350 -0.260 0.000 0.270 116 E C -2.208 174.418 176.600 0.043 0.000 0.879 116 E CA -0.712 55.708 56.400 0.035 0.000 0.756 116 E CB 2.053 31.761 29.700 0.012 0.000 1.208 116 E HN 0.573 nan 8.360 nan 0.000 0.428 117 W N 5.142 126.280 121.300 -0.270 0.000 2.664 117 W HA 0.380 4.895 4.660 -0.241 0.000 0.314 117 W C -1.302 175.099 176.519 -0.198 0.000 1.010 117 W CA -0.996 56.176 57.345 -0.289 0.000 1.306 117 W CB 0.877 30.026 29.460 -0.519 0.000 1.254 117 W HN 0.538 nan 8.180 nan 0.000 0.404 118 R N 3.178 123.817 120.500 0.232 0.000 2.248 118 R HA 0.471 4.655 4.340 -0.260 0.000 0.328 118 R C 0.078 176.445 176.300 0.112 0.000 1.067 118 R CA 0.288 56.444 56.100 0.094 0.000 0.924 118 R CB 1.450 31.762 30.300 0.019 0.000 1.013 118 R HN 0.253 nan 8.270 nan 0.000 0.454 119 T N 0.047 114.566 114.554 -0.058 0.000 2.889 119 T HA 0.096 4.290 4.350 -0.260 0.000 0.315 119 T C 1.347 175.954 174.700 -0.154 0.000 1.291 119 T CA -0.526 61.483 62.100 -0.152 0.000 1.028 119 T CB 1.491 70.029 68.868 -0.551 0.000 1.235 119 T HN 0.691 nan 8.240 nan 0.000 0.491 120 T N 1.322 115.826 114.554 -0.083 0.000 2.759 120 T HA -0.047 4.147 4.350 -0.260 0.000 0.269 120 T C 2.265 176.903 174.700 -0.102 0.000 1.042 120 T CA 1.512 63.598 62.100 -0.023 0.000 1.140 120 T CB -0.756 68.143 68.868 0.051 0.000 0.864 120 T HN 0.771 nan 8.240 nan 0.000 0.455 121 A N 1.949 124.627 122.820 -0.237 0.000 2.032 121 A HA 0.271 4.434 4.320 -0.260 0.000 0.221 121 A C 2.425 179.625 177.584 -0.641 0.000 1.165 121 A CA 1.652 53.468 52.037 -0.370 0.000 0.645 121 A CB -1.086 17.620 19.000 -0.491 0.000 0.807 121 A HN 0.901 nan 8.150 nan 0.000 0.453 122 A N -1.657 120.740 122.820 -0.705 0.000 2.462 122 A HA 0.423 4.587 4.320 -0.260 0.000 0.261 122 A C 0.336 177.834 177.584 -0.144 0.000 1.323 122 A CA -0.167 51.485 52.037 -0.642 0.000 0.913 122 A CB -0.839 17.831 19.000 -0.549 0.000 1.028 122 A HN 0.426 nan 8.150 nan 0.000 0.511 123 c N 0.577 119.153 118.600 -0.040 0.000 2.350 123 c HA 0.317 4.731 4.570 -0.260 0.000 0.348 123 c C 1.693 175.849 174.090 0.111 0.000 1.260 123 c CA -0.741 55.654 56.329 0.110 0.000 1.966 123 c CB 0.989 43.652 42.510 0.255 0.000 2.380 123 c HN 0.733 nan 8.230 nan 0.000 0.535 124 K N 1.677 122.151 120.400 0.123 0.000 1.978 124 K HA -0.117 4.047 4.320 -0.260 0.000 0.214 124 K C 0.275 176.915 176.600 0.066 0.000 1.049 124 K CA 1.229 57.571 56.287 0.092 0.000 0.939 124 K CB -0.076 32.478 32.500 0.090 0.000 0.721 124 K HN 0.565 nan 8.250 nan 0.000 0.441 125 K N 2.746 123.185 120.400 0.064 0.000 2.278 125 K HA 0.093 4.257 4.320 -0.260 0.000 0.289 125 K C 0.006 176.577 176.600 -0.049 0.000 1.080 125 K CA -0.228 56.047 56.287 -0.019 0.000 0.934 125 K CB 0.368 32.822 32.500 -0.077 0.000 1.093 125 K HN 0.169 nan 8.250 nan 0.000 0.459 126 N N 2.905 121.587 118.700 -0.031 0.000 2.696 126 N HA -0.162 4.421 4.740 -0.260 0.000 0.196 126 N C 1.290 176.751 175.510 -0.081 0.000 1.220 126 N CA 0.519 53.557 53.050 -0.019 0.000 0.940 126 N CB -0.068 38.417 38.487 -0.003 0.000 0.999 126 N HN 0.626 nan 8.380 nan 0.000 0.447 127 I N -0.223 120.214 120.570 -0.223 0.000 2.454 127 I HA -0.227 3.787 4.170 -0.260 0.000 0.254 127 I C 0.639 176.565 176.117 -0.319 0.000 1.156 127 I CA 1.123 62.226 61.300 -0.327 0.000 1.433 127 I CB -0.032 37.660 38.000 -0.513 0.000 1.082 127 I HN -0.130 nan 8.210 nan 0.000 0.432 128 F N 1.583 121.516 119.950 -0.028 0.000 2.811 128 F HA 0.154 4.526 4.527 -0.259 0.000 0.301 128 F C 1.011 176.798 175.800 -0.021 0.000 1.151 128 F CA 0.250 58.227 58.000 -0.038 0.000 1.412 128 F CB -0.618 38.353 39.000 -0.048 0.000 1.113 128 F HN -0.141 nan 8.300 nan 0.000 0.579 129 K N 0.696 121.160 120.400 0.107 0.000 2.205 129 K HA 0.584 4.748 4.320 -0.260 0.000 0.279 129 K C 0.267 176.905 176.600 0.063 0.000 1.027 129 K CA -0.438 55.898 56.287 0.081 0.000 0.932 129 K CB 1.272 33.805 32.500 0.055 0.000 1.032 129 K HN 0.039 nan 8.250 nan 0.000 0.466 130 A N 1.664 124.527 122.820 0.073 0.000 2.257 130 A HA 0.110 4.274 4.320 -0.260 0.000 0.289 130 A C 0.981 178.597 177.584 0.054 0.000 1.095 130 A CA -0.535 51.537 52.037 0.060 0.000 0.836 130 A CB 0.419 19.462 19.000 0.072 0.000 1.111 130 A HN 0.992 nan 8.150 nan 0.000 0.497 131 N N -0.816 117.907 118.700 0.038 0.000 2.188 131 N HA -0.100 4.484 4.740 -0.260 0.000 0.184 131 N C -0.171 175.372 175.510 0.056 0.000 1.018 131 N CA 1.255 54.326 53.050 0.036 0.000 0.858 131 N CB 0.011 38.508 38.487 0.017 0.000 0.989 131 N HN 0.445 nan 8.380 nan 0.000 0.426 132 K N 0.745 121.183 120.400 0.064 0.000 2.589 132 K HA 0.253 4.417 4.320 -0.260 0.000 0.253 132 K C -2.027 174.635 176.600 0.104 0.000 0.974 132 K CA -0.442 55.902 56.287 0.095 0.000 0.835 132 K CB 1.553 34.102 32.500 0.082 0.000 1.272 132 K HN 0.106 nan 8.250 nan 0.000 0.444 133 E N 2.886 123.173 120.200 0.145 0.000 2.293 133 E HA 0.636 4.830 4.350 -0.260 0.000 0.270 133 E C -1.092 175.579 176.600 0.117 0.000 0.879 133 E CA -1.094 55.389 56.400 0.137 0.000 0.756 133 E CB 1.731 31.523 29.700 0.154 0.000 1.208 133 E HN 0.412 nan 8.360 nan 0.000 0.428 134 V N 0.457 120.379 119.914 0.014 0.000 3.019 134 V HA 0.687 4.651 4.120 -0.260 0.000 0.317 134 V C -2.634 173.301 176.094 -0.264 0.000 1.094 134 V CA -2.723 59.402 62.300 -0.291 0.000 1.000 134 V CB 1.250 32.916 31.823 -0.262 0.000 1.060 134 V HN 0.600 nan 8.190 nan 0.000 0.443 135 P HA 0.113 nan 4.420 nan 0.000 0.261 135 P C -0.253 176.883 177.300 -0.273 0.000 1.183 135 P CA 0.294 63.079 63.100 -0.524 0.000 0.761 135 P CB 0.353 31.381 31.700 -1.119 0.000 0.785 136 c N 5.948 124.545 118.600 -0.005 0.000 2.422 136 c HA 0.455 4.869 4.570 -0.260 0.000 0.301 136 c C -0.794 173.303 174.090 0.012 0.000 1.444 136 c CA -0.209 56.099 56.329 -0.034 0.000 1.771 136 c CB -2.312 40.213 42.510 0.025 0.000 2.834 136 c HN 0.618 nan 8.230 nan 0.000 0.545 137 Y N -1.680 118.523 120.300 -0.161 0.000 2.713 137 Y HA 0.786 5.174 4.550 -0.271 0.000 0.335 137 Y C -0.881 174.898 175.900 -0.201 0.000 1.222 137 Y CA -0.773 57.215 58.100 -0.187 0.000 1.061 137 Y CB 0.537 38.882 38.460 -0.192 0.000 1.314 137 Y HN 0.149 nan 8.280 nan 0.000 0.453 138 A N 1.346 124.061 122.820 -0.174 0.000 2.589 138 A HA 0.743 4.907 4.320 -0.260 0.000 0.296 138 A C -2.325 175.230 177.584 -0.049 0.000 1.062 138 A CA -0.712 51.209 52.037 -0.193 0.000 0.686 138 A CB 0.928 19.834 19.000 -0.157 0.000 1.282 138 A HN 0.593 nan 8.150 nan 0.000 0.404 139 F N 1.673 121.724 119.950 0.168 0.000 2.399 139 F HA 0.451 4.893 4.527 -0.142 0.000 0.334 139 F C 0.875 176.757 175.800 0.136 0.000 1.097 139 F CA -0.103 58.014 58.000 0.195 0.000 1.076 139 F CB 1.555 40.643 39.000 0.147 0.000 1.162 139 F HN 0.778 nan 8.300 nan 0.000 0.495 140 D N 0.899 121.525 120.400 0.377 0.000 2.507 140 D HA 0.226 4.710 4.640 -0.260 0.000 0.280 140 D C 1.259 177.644 176.300 0.142 0.000 1.219 140 D CA -0.512 53.609 54.000 0.202 0.000 1.085 140 D CB 0.360 41.304 40.800 0.241 0.000 1.134 140 D HN 0.432 nan 8.370 nan 0.000 0.583 141 R N -0.883 119.666 120.500 0.081 0.000 2.120 141 R HA -0.081 4.103 4.340 -0.260 0.000 0.234 141 R C 0.825 177.138 176.300 0.022 0.000 1.123 141 R CA 1.207 57.331 56.100 0.039 0.000 0.975 141 R CB -0.050 30.264 30.300 0.023 0.000 0.866 141 R HN 0.486 nan 8.270 nan 0.000 0.446 142 E N 0.528 120.750 120.200 0.037 0.000 2.335 142 E HA 0.109 4.303 4.350 -0.260 0.000 0.191 142 E C -0.235 176.370 176.600 0.009 0.000 1.077 142 E CA -0.042 56.360 56.400 0.003 0.000 1.010 142 E CB 0.215 29.907 29.700 -0.013 0.000 1.141 142 E HN 0.228 nan 8.360 nan 0.000 0.452 143 L N 0.253 121.497 121.223 0.035 0.000 3.839 143 L HA -0.332 3.852 4.340 -0.260 0.000 0.416 143 L C -0.269 176.704 176.870 0.171 0.000 1.195 143 L CA 0.931 55.789 54.840 0.030 0.000 0.946 143 L CB -1.396 40.598 42.059 -0.110 0.000 1.891 143 L HN 0.274 nan 8.230 nan 0.000 0.963 144 K N 0.963 121.505 120.400 0.237 0.000 2.130 144 K HA 0.427 4.591 4.320 -0.260 0.000 0.268 144 K C 0.215 177.008 176.600 0.323 0.000 0.983 144 K CA -0.748 55.661 56.287 0.204 0.000 0.893 144 K CB 2.092 34.593 32.500 0.001 0.000 1.066 144 K HN 0.007 nan 8.250 nan 0.000 0.450 145 K N 3.033 123.548 120.400 0.191 0.000 2.258 145 K HA 0.107 4.271 4.320 -0.260 0.000 0.284 145 K C -0.816 175.681 176.600 -0.172 0.000 1.051 145 K CA -0.395 55.843 56.287 -0.082 0.000 0.923 145 K CB 0.539 32.945 32.500 -0.156 0.000 1.046 145 K HN 0.614 nan 8.250 nan 0.000 0.474 146 H N 3.157 122.197 119.070 -0.051 0.000 2.673 146 H HA 0.107 4.503 4.556 -0.266 0.000 0.293 146 H C -1.062 174.240 175.328 -0.044 0.000 1.065 146 H CA -0.647 55.392 56.048 -0.016 0.000 1.236 146 H CB 1.211 30.959 29.762 -0.024 0.000 1.389 146 H HN 0.563 nan 8.280 nan 0.000 0.481 147 D N 3.781 124.196 120.400 0.025 0.000 2.381 147 D HA 0.075 4.559 4.640 -0.260 0.000 0.235 147 D C 0.294 176.569 176.300 -0.041 0.000 1.068 147 D CA -0.606 53.399 54.000 0.007 0.000 0.832 147 D CB 1.414 42.184 40.800 -0.050 0.000 1.101 147 D HN 0.278 nan 8.370 nan 0.000 0.515 148 L N 4.053 125.202 121.223 -0.123 0.000 2.611 148 L HA 0.198 4.381 4.340 -0.260 0.000 0.229 148 L C 1.524 178.256 176.870 -0.231 0.000 1.137 148 L CA 0.264 54.937 54.840 -0.277 0.000 0.901 148 L CB -0.799 40.965 42.059 -0.492 0.000 1.098 148 L HN 0.333 nan 8.230 nan 0.000 0.456 149 N N 0.428 119.056 118.700 -0.119 0.000 2.149 149 N HA -0.154 4.430 4.740 -0.260 0.000 0.188 149 N C -0.985 174.447 175.510 -0.130 0.000 1.019 149 N CA 1.502 54.507 53.050 -0.074 0.000 0.857 149 N CB -0.814 37.659 38.487 -0.024 0.000 0.997 149 N HN 0.218 nan 8.380 nan 0.000 0.426 150 P HA -0.076 nan 4.420 nan 0.000 0.226 150 P C 0.643 177.749 177.300 -0.324 0.000 1.146 150 P CA 0.901 63.825 63.100 -0.294 0.000 0.773 150 P CB 0.106 31.537 31.700 -0.448 0.000 0.772 151 L N -2.139 118.883 121.223 -0.336 0.000 2.513 151 L HA 0.137 4.320 4.340 -0.260 0.000 0.222 151 L C 1.022 177.967 176.870 0.125 0.000 1.096 151 L CA -0.205 54.553 54.840 -0.137 0.000 0.857 151 L CB -0.252 41.601 42.059 -0.343 0.000 1.026 151 L HN -0.119 nan 8.230 nan 0.000 0.469 152 I N 1.546 122.147 120.570 0.051 0.000 2.662 152 I HA -0.086 3.927 4.170 -0.260 0.000 0.285 152 I C 0.390 176.575 176.117 0.114 0.000 1.161 152 I CA 0.611 61.983 61.300 0.120 0.000 1.415 152 I CB 0.132 38.177 38.000 0.075 0.000 1.385 152 I HN 0.065 nan 8.210 nan 0.000 0.552 153 K N 4.625 125.104 120.400 0.131 0.000 2.227 153 K HA 0.192 4.356 4.320 -0.260 0.000 0.280 153 K C 1.049 177.669 176.600 0.034 0.000 1.041 153 K CA -0.279 56.033 56.287 0.041 0.000 0.905 153 K CB 1.138 33.610 32.500 -0.046 0.000 1.068 153 K HN 0.666 nan 8.250 nan 0.000 0.470 154 T N -1.917 112.649 114.554 0.020 0.000 3.113 154 T HA -0.008 4.186 4.350 -0.260 0.000 0.256 154 T C 0.651 175.355 174.700 0.007 0.000 1.131 154 T CA -0.150 61.968 62.100 0.029 0.000 1.074 154 T CB 0.138 69.029 68.868 0.039 0.000 0.944 154 T HN 0.316 nan 8.240 nan 0.000 0.516 155 S N -0.738 114.949 115.700 -0.020 0.000 2.562 155 S HA 0.576 4.890 4.470 -0.260 0.000 0.274 155 S C 0.034 174.589 174.600 -0.074 0.000 1.160 155 S CA 0.255 58.428 58.200 -0.044 0.000 0.933 155 S CB 0.857 64.027 63.200 -0.049 0.000 1.100 155 S HN 1.345 nan 8.310 nan 0.000 0.468 156 G N 2.523 111.276 108.800 -0.078 0.000 2.615 156 G HA2 0.443 4.246 3.960 -0.260 0.000 0.218 156 G HA3 0.443 4.246 3.960 -0.260 0.000 0.218 156 G C -0.121 174.725 174.900 -0.090 0.000 1.339 156 G CA -0.176 44.865 45.100 -0.099 0.000 0.884 156 G HN 2.016 nan 8.290 nan 0.000 0.559 157 A N -2.302 120.460 122.820 -0.098 0.000 2.524 157 A HA 0.872 5.035 4.320 -0.260 0.000 0.303 157 A C -1.558 175.961 177.584 -0.109 0.000 1.195 157 A CA -0.373 51.643 52.037 -0.034 0.000 0.651 157 A CB 0.588 19.673 19.000 0.142 0.000 1.323 157 A HN 1.703 nan 8.150 nan 0.000 0.479 158 Y N -0.552 119.854 120.300 0.177 0.000 2.468 158 Y HA 0.624 5.018 4.550 -0.260 0.000 0.342 158 Y C -0.023 175.863 175.900 -0.023 0.000 1.021 158 Y CA -0.580 57.556 58.100 0.061 0.000 1.079 158 Y CB 1.846 40.284 38.460 -0.036 0.000 1.226 158 Y HN 0.621 nan 8.280 nan 0.000 0.460 159 L N 3.926 125.145 121.223 -0.008 0.000 2.275 159 L HA 0.542 4.726 4.340 -0.260 0.000 0.288 159 L C -0.976 175.732 176.870 -0.270 0.000 1.046 159 L CA -0.821 53.823 54.840 -0.326 0.000 0.805 159 L CB 0.684 42.520 42.059 -0.372 0.000 1.193 159 L HN 0.464 nan 8.230 nan 0.000 0.426 160 V N 3.616 123.352 119.914 -0.297 0.000 2.686 160 V HA 0.159 4.123 4.120 -0.260 0.000 0.295 160 V C -0.144 175.820 176.094 -0.216 0.000 1.057 160 V CA -0.717 61.432 62.300 -0.252 0.000 1.012 160 V CB 1.414 33.119 31.823 -0.196 0.000 1.006 160 V HN 0.625 nan 8.190 nan 0.000 0.477 161 D N 3.693 123.981 120.400 -0.187 0.000 2.393 161 D HA 0.162 4.646 4.640 -0.260 0.000 0.232 161 D C 0.295 176.535 176.300 -0.098 0.000 1.192 161 D CA -0.098 53.819 54.000 -0.138 0.000 0.882 161 D CB 1.334 42.058 40.800 -0.126 0.000 1.038 161 D HN 0.789 nan 8.370 nan 0.000 0.499 162 D N -0.981 119.370 120.400 -0.081 0.000 2.392 162 D HA -0.070 4.414 4.640 -0.260 0.000 0.206 162 D C 0.363 176.641 176.300 -0.038 0.000 1.046 162 D CA -0.250 53.725 54.000 -0.042 0.000 0.865 162 D CB 0.184 40.977 40.800 -0.012 0.000 0.969 162 D HN 0.079 nan 8.370 nan 0.000 0.509 163 S N -0.092 115.578 115.700 -0.049 0.000 3.586 163 S HA -0.183 4.131 4.470 -0.260 0.000 0.309 163 S C -0.184 174.396 174.600 -0.032 0.000 1.195 163 S CA 0.810 58.986 58.200 -0.040 0.000 0.895 163 S CB -1.905 61.275 63.200 -0.035 0.000 0.983 163 S HN 0.674 nan 8.310 nan 0.000 0.563 164 D N 1.257 121.637 120.400 -0.032 0.000 2.253 164 D HA 0.459 4.943 4.640 -0.260 0.000 0.249 164 D C -0.800 175.484 176.300 -0.027 0.000 1.049 164 D CA -1.732 52.253 54.000 -0.025 0.000 0.929 164 D CB 1.292 42.082 40.800 -0.018 0.000 1.176 164 D HN 0.159 nan 8.370 nan 0.000 0.437 165 P HA 0.152 nan 4.420 nan 0.000 0.233 165 P C 0.193 177.483 177.300 -0.017 0.000 1.157 165 P CA 0.170 63.257 63.100 -0.020 0.000 0.876 165 P CB 0.861 32.551 31.700 -0.017 0.000 0.947 166 D N 0.648 121.037 120.400 -0.019 0.000 2.347 166 D HA 0.006 4.490 4.640 -0.260 0.000 0.215 166 D C 0.927 177.217 176.300 -0.016 0.000 0.976 166 D CA 1.051 55.040 54.000 -0.019 0.000 0.884 166 D CB -0.027 40.754 40.800 -0.031 0.000 0.915 166 D HN 0.335 nan 8.370 nan 0.000 0.526 167 T N -3.502 111.044 114.554 -0.013 0.000 2.906 167 T HA 0.628 4.822 4.350 -0.260 0.000 0.295 167 T C -0.462 174.231 174.700 -0.011 0.000 1.061 167 T CA -0.848 61.253 62.100 0.001 0.000 1.000 167 T CB 2.623 71.498 68.868 0.011 0.000 1.103 167 T HN -0.211 nan 8.240 nan 0.000 0.486 168 S N 1.118 116.821 115.700 0.005 0.000 2.542 168 S HA 0.775 5.088 4.470 -0.260 0.000 0.293 168 S C -1.550 172.998 174.600 -0.087 0.000 1.089 168 S CA -0.886 57.267 58.200 -0.079 0.000 0.961 168 S CB 1.098 64.313 63.200 0.025 0.000 1.062 168 S HN 0.816 nan 8.310 nan 0.000 0.483 169 L N 4.620 125.662 121.223 -0.301 0.000 2.482 169 L HA 0.572 4.756 4.340 -0.260 0.000 0.269 169 L C -2.055 174.620 176.870 -0.325 0.000 0.967 169 L CA -0.379 54.343 54.840 -0.196 0.000 0.851 169 L CB 0.930 42.885 42.059 -0.173 0.000 1.242 169 L HN 0.674 nan 8.230 nan 0.000 0.404 170 F N 5.503 125.433 119.950 -0.032 0.000 2.507 170 F HA 0.704 5.075 4.527 -0.261 0.000 0.327 170 F C 0.558 176.381 175.800 0.038 0.000 1.068 170 F CA -0.762 57.241 58.000 0.006 0.000 0.965 170 F CB 1.829 40.831 39.000 0.003 0.000 1.192 170 F HN 0.338 nan 8.300 nan 0.000 0.476 171 I N -0.361 120.387 120.570 0.297 0.000 2.841 171 I HA 0.608 4.622 4.170 -0.260 0.000 0.298 171 I C -1.631 174.737 176.117 0.419 0.000 1.304 171 I CA -0.787 60.697 61.300 0.307 0.000 1.019 171 I CB 2.294 40.464 38.000 0.284 0.000 1.282 171 I HN 0.473 nan 8.210 nan 0.000 0.432 172 N N 2.895 121.825 118.700 0.384 0.000 2.471 172 N HA 0.649 5.233 4.740 -0.260 0.000 0.288 172 N C -1.437 174.371 175.510 0.497 0.000 1.220 172 N CA -0.624 52.675 53.050 0.415 0.000 0.893 172 N CB 2.419 41.041 38.487 0.225 0.000 1.256 172 N HN 0.548 nan 8.380 nan 0.000 0.534 173 V N 1.758 121.947 119.914 0.459 0.000 2.370 173 V HA 0.232 4.195 4.120 -0.260 0.000 0.279 173 V C 0.567 176.830 176.094 0.283 0.000 1.029 173 V CA -0.587 61.944 62.300 0.384 0.000 0.870 173 V CB 0.389 32.361 31.823 0.248 0.000 0.984 173 V HN 0.985 nan 8.190 nan 0.000 0.451 174 c N 3.368 122.173 118.600 0.341 0.000 4.252 174 c HA -0.142 4.271 4.570 -0.260 0.000 0.285 174 c C 0.895 175.113 174.090 0.213 0.000 1.466 174 c CA 1.577 58.056 56.329 0.250 0.000 1.946 174 c CB -2.321 40.249 42.510 0.100 0.000 1.366 174 c HN 1.034 nan 8.230 nan 0.000 0.783 175 R N 0.544 121.167 120.500 0.206 0.000 2.712 175 R HA 0.368 4.552 4.340 -0.260 0.000 0.272 175 R C -1.399 174.911 176.300 0.015 0.000 1.032 175 R CA -0.176 55.982 56.100 0.098 0.000 0.874 175 R CB 0.898 31.263 30.300 0.108 0.000 1.256 175 R HN 0.379 nan 8.270 nan 0.000 0.468 176 D N 2.740 123.130 120.400 -0.017 0.000 2.362 176 D HA 0.098 4.582 4.640 -0.260 0.000 0.242 176 D C 0.292 176.587 176.300 -0.008 0.000 1.132 176 D CA -0.136 53.834 54.000 -0.051 0.000 0.907 176 D CB 0.955 41.733 40.800 -0.038 0.000 1.195 176 D HN 0.395 nan 8.370 nan 0.000 0.429 177 I N 0.881 121.442 120.570 -0.016 0.000 2.496 177 I HA -0.065 3.949 4.170 -0.260 0.000 0.285 177 I C 1.169 177.272 176.117 -0.025 0.000 1.080 177 I CA -0.110 61.188 61.300 -0.004 0.000 1.404 177 I CB 0.600 38.592 38.000 -0.013 0.000 1.403 177 I HN 0.288 nan 8.210 nan 0.000 0.539 178 E N 6.725 126.911 120.200 -0.023 0.000 2.029 178 E HA 0.043 4.237 4.350 -0.260 0.000 0.276 178 E C 0.640 177.207 176.600 -0.055 0.000 1.163 178 E CA -0.120 56.261 56.400 -0.032 0.000 0.909 178 E CB 0.998 30.684 29.700 -0.024 0.000 1.046 178 E HN 0.557 nan 8.360 nan 0.000 0.406 179 V N 3.335 123.213 119.914 -0.061 0.000 2.379 179 V HA -0.135 3.829 4.120 -0.260 0.000 0.243 179 V C 2.274 178.325 176.094 -0.072 0.000 1.035 179 V CA 0.541 62.793 62.300 -0.080 0.000 1.035 179 V CB -0.801 30.972 31.823 -0.083 0.000 0.673 179 V HN 0.553 nan 8.190 nan 0.000 0.457 180 L N 0.165 121.353 121.223 -0.057 0.000 2.012 180 L HA -0.244 3.940 4.340 -0.260 0.000 0.236 180 L C 1.635 178.473 176.870 -0.055 0.000 1.099 180 L CA 2.269 57.077 54.840 -0.052 0.000 0.821 180 L CB -0.629 41.403 42.059 -0.044 0.000 0.918 180 L HN 0.359 nan 8.230 nan 0.000 0.445 181 R N -0.002 120.466 120.500 -0.054 0.000 3.050 181 R HA 0.522 4.706 4.340 -0.260 0.000 0.275 181 R C -0.691 175.573 176.300 -0.060 0.000 1.373 181 R CA 0.143 56.211 56.100 -0.054 0.000 1.612 181 R CB 0.975 31.245 30.300 -0.050 0.000 1.218 181 R HN 0.198 nan 8.270 nan 0.000 0.621 182 A N 0.404 123.182 122.820 -0.069 0.000 2.331 182 A HA 0.455 4.619 4.320 -0.260 0.000 0.320 182 A C 1.150 178.687 177.584 -0.078 0.000 1.138 182 A CA -0.580 51.410 52.037 -0.079 0.000 0.790 182 A CB 1.104 20.046 19.000 -0.098 0.000 1.206 182 A HN 0.526 nan 8.150 nan 0.000 0.470 183 S N 2.366 118.022 115.700 -0.073 0.000 2.378 183 S HA -0.135 4.179 4.470 -0.260 0.000 0.221 183 S C 1.397 175.955 174.600 -0.069 0.000 1.037 183 S CA 1.650 59.810 58.200 -0.066 0.000 1.069 183 S CB -0.866 62.296 63.200 -0.063 0.000 1.006 183 S HN 1.576 nan 8.310 nan 0.000 0.423 184 S N 4.151 119.806 115.700 -0.075 0.000 2.811 184 S HA 0.107 4.421 4.470 -0.260 0.000 0.325 184 S C -1.148 173.391 174.600 -0.102 0.000 1.224 184 S CA -0.755 57.399 58.200 -0.077 0.000 1.125 184 S CB 0.513 63.666 63.200 -0.078 0.000 0.867 184 S HN 0.453 nan 8.310 nan 0.000 0.512 185 P HA -0.085 nan 4.420 nan 0.000 0.239 185 P C 0.895 178.130 177.300 -0.108 0.000 1.184 185 P CA 0.538 63.587 63.100 -0.084 0.000 0.760 185 P CB 0.267 31.933 31.700 -0.057 0.000 0.884 186 Q N 0.394 120.114 119.800 -0.133 0.000 2.212 186 Q HA -0.016 4.168 4.340 -0.260 0.000 0.199 186 Q C 1.839 177.618 176.000 -0.368 0.000 0.950 186 Q CA 1.188 56.884 55.803 -0.178 0.000 0.863 186 Q CB -0.881 27.800 28.738 -0.094 0.000 0.944 186 Q HN 0.008 nan 8.270 nan 0.000 0.465 187 V N 0.473 120.139 119.914 -0.412 0.000 2.788 187 V HA -0.033 3.931 4.120 -0.260 0.000 0.251 187 V C 1.857 177.790 176.094 -0.267 0.000 1.068 187 V CA 1.239 63.257 62.300 -0.471 0.000 1.090 187 V CB -0.390 31.190 31.823 -0.405 0.000 0.710 187 V HN 0.291 nan 8.190 nan 0.000 0.467 188 R N 0.747 121.132 120.500 -0.191 0.000 2.293 188 R HA -0.084 4.100 4.340 -0.260 0.000 0.219 188 R C 1.952 178.180 176.300 -0.121 0.000 1.091 188 R CA 1.430 57.450 56.100 -0.133 0.000 1.004 188 R CB -0.358 29.880 30.300 -0.104 0.000 0.865 188 R HN 0.636 nan 8.270 nan 0.000 0.469 189 V N -2.905 116.926 119.914 -0.140 0.000 3.506 189 V HA 0.086 4.049 4.120 -0.260 0.000 0.263 189 V C 1.031 177.053 176.094 -0.120 0.000 1.203 189 V CA -0.352 61.876 62.300 -0.119 0.000 1.133 189 V CB -0.490 31.265 31.823 -0.114 0.000 0.802 189 V HN 0.078 nan 8.190 nan 0.000 0.459 190 c N 2.389 120.910 118.600 -0.132 0.000 2.662 190 c HA 0.381 4.794 4.570 -0.260 0.000 0.420 190 c C -1.803 172.241 174.090 -0.077 0.000 1.314 190 c CA -0.518 55.750 56.329 -0.103 0.000 1.963 190 c CB -0.069 42.372 42.510 -0.114 0.000 2.686 190 c HN 0.393 nan 8.230 nan 0.000 0.609 191 P HA 0.151 nan 4.420 nan 0.000 0.271 191 P C 0.099 177.378 177.300 -0.034 0.000 1.220 191 P CA 0.229 63.306 63.100 -0.038 0.000 0.768 191 P CB 0.294 31.985 31.700 -0.016 0.000 0.848 192 T N 0.332 114.866 114.554 -0.033 0.000 2.933 192 T HA 0.282 4.476 4.350 -0.260 0.000 0.306 192 T C 1.303 175.989 174.700 -0.022 0.000 1.045 192 T CA 0.427 62.510 62.100 -0.029 0.000 1.143 192 T CB -0.178 68.675 68.868 -0.024 0.000 1.003 192 T HN 0.843 nan 8.240 nan 0.000 0.540 193 G N 1.461 110.246 108.800 -0.026 0.000 2.195 193 G HA2 -0.001 3.803 3.960 -0.260 0.000 0.246 193 G HA3 -0.001 3.803 3.960 -0.260 0.000 0.246 193 G C 0.311 175.181 174.900 -0.049 0.000 0.984 193 G CA -0.071 45.014 45.100 -0.026 0.000 0.633 193 G HN 1.622 nan 8.290 nan 0.000 0.525 194 A N 0.124 122.914 122.820 -0.050 0.000 2.401 194 A HA 0.844 5.008 4.320 -0.260 0.000 0.259 194 A C 1.366 178.879 177.584 -0.118 0.000 1.103 194 A CA 0.947 52.943 52.037 -0.067 0.000 0.789 194 A CB 0.982 19.964 19.000 -0.030 0.000 1.035 194 A HN 1.687 nan 8.150 nan 0.000 0.491 195 A N 1.924 124.600 122.820 -0.241 0.000 2.035 195 A HA 0.596 4.760 4.320 -0.260 0.000 0.208 195 A C 1.158 178.657 177.584 -0.141 0.000 1.206 195 A CA 1.092 52.885 52.037 -0.406 0.000 0.773 195 A CB -0.071 18.116 19.000 -1.356 0.000 0.878 195 A HN 1.866 nan 8.150 nan 0.000 0.469 196 A N -0.878 121.905 122.820 -0.062 0.000 2.330 196 A HA 0.543 4.707 4.320 -0.260 0.000 0.313 196 A C -0.743 176.857 177.584 0.027 0.000 1.124 196 A CA -0.341 51.733 52.037 0.062 0.000 0.774 196 A CB 0.736 19.799 19.000 0.106 0.000 1.198 196 A HN 0.746 nan 8.150 nan 0.000 0.465 197 c N 4.268 122.909 118.600 0.067 0.000 2.322 197 c HA 0.715 5.129 4.570 -0.260 0.000 0.324 197 c C -0.915 173.253 174.090 0.130 0.000 1.249 197 c CA -0.611 55.772 56.329 0.090 0.000 1.453 197 c CB -0.176 42.380 42.510 0.077 0.000 2.145 197 c HN 0.938 nan 8.230 nan 0.000 0.466 198 L N 7.295 128.595 121.223 0.129 0.000 2.265 198 L HA 0.674 4.857 4.340 -0.260 0.000 0.289 198 L C -0.584 176.428 176.870 0.236 0.000 1.033 198 L CA 0.180 55.119 54.840 0.165 0.000 0.814 198 L CB 1.421 43.609 42.059 0.216 0.000 1.203 198 L HN 0.566 nan 8.230 nan 0.000 0.423 199 V N 5.977 126.013 119.914 0.204 0.000 2.313 199 V HA 0.517 4.481 4.120 -0.260 0.000 0.278 199 V C -0.293 175.882 176.094 0.136 0.000 1.017 199 V CA -0.593 61.805 62.300 0.162 0.000 0.823 199 V CB 0.922 32.848 31.823 0.172 0.000 1.010 199 V HN 0.820 nan 8.190 nan 0.000 0.443 200 R N 3.122 123.709 120.500 0.145 0.000 2.388 200 R HA 0.698 4.881 4.340 -0.260 0.000 0.314 200 R C 0.408 176.748 176.300 0.067 0.000 0.959 200 R CA -0.098 56.044 56.100 0.070 0.000 0.851 200 R CB 1.272 31.558 30.300 -0.024 0.000 1.168 200 R HN 0.872 nan 8.270 nan 0.000 0.472 201 G N 2.283 111.105 108.800 0.037 0.000 2.333 201 G HA2 -0.273 3.530 3.960 -0.260 0.000 0.296 201 G HA3 -0.273 3.530 3.960 -0.260 0.000 0.296 201 G C -0.653 174.268 174.900 0.035 0.000 1.059 201 G CA 0.143 45.262 45.100 0.032 0.000 1.050 201 G HN 0.948 nan 8.290 nan 0.000 0.508 202 D N -1.715 118.700 120.400 0.024 0.000 3.003 202 D HA -0.182 4.301 4.640 -0.260 0.000 0.223 202 D C 1.316 177.606 176.300 -0.017 0.000 1.204 202 D CA 1.665 55.665 54.000 0.000 0.000 0.828 202 D CB -0.269 40.529 40.800 -0.003 0.000 0.918 202 D HN 0.830 nan 8.370 nan 0.000 0.401 203 R N 0.641 121.117 120.500 -0.041 0.000 2.676 203 R HA 0.446 4.630 4.340 -0.260 0.000 0.241 203 R C 0.292 176.323 176.300 -0.448 0.000 0.964 203 R CA 0.073 56.074 56.100 -0.164 0.000 1.054 203 R CB 0.533 30.891 30.300 0.097 0.000 1.603 203 R HN 0.279 nan 8.270 nan 0.000 0.577 204 A N 1.935 124.634 122.820 -0.202 0.000 1.532 204 A HA -0.221 3.943 4.320 -0.260 0.000 0.206 204 A C -0.498 176.879 177.584 -0.345 0.000 1.201 204 A CA 0.881 52.814 52.037 -0.174 0.000 0.699 204 A CB -1.357 17.551 19.000 -0.153 0.000 1.152 204 A HN 0.292 nan 8.150 nan 0.000 0.209 205 F N 1.121 121.136 119.950 0.108 0.000 2.522 205 F HA 0.530 4.900 4.527 -0.261 0.000 0.324 205 F C 0.504 176.347 175.800 0.072 0.000 1.077 205 F CA -0.443 57.622 58.000 0.109 0.000 0.944 205 F CB 1.701 40.816 39.000 0.191 0.000 1.175 205 F HN 0.602 nan 8.300 nan 0.000 0.468 206 D N 1.793 122.335 120.400 0.237 0.000 2.347 206 D HA 0.268 4.752 4.640 -0.260 0.000 0.235 206 D C 0.062 176.447 176.300 0.142 0.000 1.149 206 D CA -0.199 53.879 54.000 0.131 0.000 0.850 206 D CB 1.348 42.194 40.800 0.077 0.000 1.061 206 D HN 0.339 nan 8.370 nan 0.000 0.487 207 V N 1.785 121.765 119.914 0.109 0.000 3.006 207 V HA 0.752 4.716 4.120 -0.260 0.000 0.357 207 V C 0.447 176.615 176.094 0.123 0.000 1.377 207 V CA 0.105 62.480 62.300 0.125 0.000 1.198 207 V CB -0.073 31.820 31.823 0.117 0.000 1.216 207 V HN 0.626 nan 8.190 nan 0.000 0.520 208 G N 0.691 109.543 108.800 0.088 0.000 2.318 208 G HA2 0.507 4.311 3.960 -0.260 0.000 0.306 208 G HA3 0.507 4.311 3.960 -0.260 0.000 0.306 208 G C -1.266 173.593 174.900 -0.067 0.000 1.696 208 G CA -1.044 44.122 45.100 0.109 0.000 0.905 208 G HN 0.333 nan 8.290 nan 0.000 0.700 209 R N 2.534 123.007 120.500 -0.045 0.000 2.686 209 R HA 0.648 4.832 4.340 -0.260 0.000 0.286 209 R C -2.559 173.699 176.300 -0.071 0.000 0.969 209 R CA -1.875 54.136 56.100 -0.149 0.000 0.898 209 R CB 3.208 33.487 30.300 -0.034 0.000 1.183 209 R HN 0.429 nan 8.270 nan 0.000 0.456 210 P HA -0.044 nan 4.420 nan 0.000 0.268 210 P C -0.913 176.498 177.300 0.185 0.000 1.204 210 P CA 0.304 63.502 63.100 0.163 0.000 0.768 210 P CB 1.673 33.446 31.700 0.122 0.000 0.842 211 Q N 1.761 121.699 119.800 0.229 0.000 2.379 211 Q HA 0.127 4.310 4.340 -0.260 0.000 0.184 211 Q C 0.131 176.283 176.000 0.252 0.000 0.663 211 Q CA -0.060 55.869 55.803 0.210 0.000 0.870 211 Q CB 0.702 29.537 28.738 0.162 0.000 1.238 211 Q HN 0.478 nan 8.270 nan 0.000 0.475 212 E N 0.101 120.407 120.200 0.176 0.000 2.250 212 E HA 0.411 4.604 4.350 -0.260 0.000 0.269 212 E C -0.500 176.092 176.600 -0.015 0.000 1.018 212 E CA -0.291 56.188 56.400 0.132 0.000 0.873 212 E CB 1.468 31.214 29.700 0.077 0.000 1.134 212 E HN 0.368 nan 8.360 nan 0.000 0.403 213 G N 0.921 109.634 108.800 -0.145 0.000 2.653 213 G HA2 0.149 3.953 3.960 -0.260 0.000 0.265 213 G HA3 0.149 3.953 3.960 -0.260 0.000 0.265 213 G C -0.061 174.715 174.900 -0.207 0.000 1.237 213 G CA -0.622 44.294 45.100 -0.307 0.000 0.946 213 G HN 0.361 nan 8.290 nan 0.000 0.522 214 L N -0.086 120.984 121.223 -0.254 0.000 2.490 214 L HA 0.197 4.381 4.340 -0.260 0.000 0.274 214 L C -0.198 176.557 176.870 -0.192 0.000 1.201 214 L CA 0.121 54.836 54.840 -0.209 0.000 0.869 214 L CB 0.786 42.687 42.059 -0.263 0.000 1.123 214 L HN 0.312 nan 8.230 nan 0.000 0.484 215 K N 4.029 124.354 120.400 -0.124 0.000 2.323 215 K HA 0.405 4.569 4.320 -0.260 0.000 0.259 215 K C -0.886 175.663 176.600 -0.086 0.000 0.947 215 K CA -0.475 55.754 56.287 -0.098 0.000 0.819 215 K CB 1.724 34.188 32.500 -0.060 0.000 1.109 215 K HN 0.319 nan 8.250 nan 0.000 0.429 216 L N 4.756 125.923 121.223 -0.093 0.000 2.331 216 L HA 0.214 4.398 4.340 -0.260 0.000 0.278 216 L C 0.610 177.441 176.870 -0.066 0.000 1.106 216 L CA 0.276 55.054 54.840 -0.102 0.000 0.824 216 L CB 0.967 42.958 42.059 -0.113 0.000 1.142 216 L HN 0.630 nan 8.230 nan 0.000 0.443 217 V N 0.693 120.572 119.914 -0.058 0.000 2.854 217 V HA 0.224 4.188 4.120 -0.260 0.000 0.236 217 V C 1.145 177.220 176.094 -0.031 0.000 1.157 217 V CA 0.895 63.174 62.300 -0.035 0.000 1.187 217 V CB 0.047 31.857 31.823 -0.021 0.000 0.949 217 V HN 0.829 nan 8.190 nan 0.000 0.488 218 S N 1.116 116.794 115.700 -0.036 0.000 2.561 218 S HA 0.204 4.518 4.470 -0.260 0.000 0.245 218 S C 1.084 175.664 174.600 -0.034 0.000 1.001 218 S CA 0.322 58.506 58.200 -0.027 0.000 1.002 218 S CB -1.549 61.639 63.200 -0.019 0.000 0.805 218 S HN 0.820 nan 8.310 nan 0.000 0.458 219 N N 0.232 118.903 118.700 -0.049 0.000 2.972 219 N HA -0.259 4.325 4.740 -0.260 0.000 0.225 219 N C -0.044 175.411 175.510 -0.091 0.000 0.883 219 N CA 1.884 54.905 53.050 -0.049 0.000 1.010 219 N CB -1.279 37.198 38.487 -0.016 0.000 1.052 219 N HN 0.702 nan 8.380 nan 0.000 0.598 220 D N -0.876 119.460 120.400 -0.108 0.000 2.829 220 D HA 0.136 4.619 4.640 -0.260 0.000 0.250 220 D C 0.400 176.615 176.300 -0.142 0.000 1.304 220 D CA 0.106 54.031 54.000 -0.125 0.000 1.197 220 D CB -0.377 40.402 40.800 -0.035 0.000 1.501 220 D HN 0.157 nan 8.370 nan 0.000 0.424 221 R N 0.331 120.790 120.500 -0.068 0.000 2.694 221 R HA 0.579 4.763 4.340 -0.260 0.000 0.268 221 R C -0.258 176.017 176.300 -0.041 0.000 1.061 221 R CA 0.119 56.204 56.100 -0.026 0.000 1.133 221 R CB 0.607 30.907 30.300 0.001 0.000 1.020 221 R HN 0.186 nan 8.270 nan 0.000 0.475 222 L N 1.991 123.231 121.223 0.028 0.000 2.365 222 L HA 0.626 4.810 4.340 -0.260 0.000 0.273 222 L C -0.794 176.163 176.870 0.145 0.000 1.000 222 L CA -1.177 53.677 54.840 0.023 0.000 0.819 222 L CB 1.954 43.982 42.059 -0.051 0.000 1.284 222 L HN 0.413 nan 8.230 nan 0.000 0.418 223 V N 1.171 121.129 119.914 0.074 0.000 2.789 223 V HA 0.736 4.699 4.120 -0.260 0.000 0.311 223 V C -1.324 174.799 176.094 0.049 0.000 1.073 223 V CA -0.778 61.575 62.300 0.088 0.000 0.921 223 V CB 2.188 34.024 31.823 0.022 0.000 1.009 223 V HN 0.590 nan 8.190 nan 0.000 0.426 224 L N 3.821 125.075 121.223 0.052 0.000 2.409 224 L HA 0.834 5.018 4.340 -0.260 0.000 0.272 224 L C -0.142 176.615 176.870 -0.188 0.000 0.980 224 L CA 0.212 55.017 54.840 -0.058 0.000 0.826 224 L CB 2.301 44.350 42.059 -0.015 0.000 1.268 224 L HN 0.922 nan 8.230 nan 0.000 0.407 225 S N 4.458 120.073 115.700 -0.142 0.000 2.498 225 S HA 0.638 4.951 4.470 -0.260 0.000 0.317 225 S C -1.111 173.504 174.600 0.024 0.000 1.090 225 S CA -0.413 57.733 58.200 -0.089 0.000 1.089 225 S CB 0.734 63.937 63.200 0.004 0.000 0.997 225 S HN 0.350 nan 8.310 nan 0.000 0.470 226 Y N 1.763 122.114 120.300 0.085 0.000 2.361 226 Y HA 0.593 4.986 4.550 -0.260 0.000 0.332 226 Y C 0.463 176.413 175.900 0.083 0.000 1.101 226 Y CA -1.559 56.591 58.100 0.084 0.000 1.137 226 Y CB 1.040 39.552 38.460 0.085 0.000 1.207 226 Y HN 0.508 nan 8.280 nan 0.000 0.463 227 V N 0.441 120.504 119.914 0.249 0.000 2.914 227 V HA 0.729 4.693 4.120 -0.260 0.000 0.314 227 V C -0.423 175.748 176.094 0.128 0.000 1.084 227 V CA -1.178 61.218 62.300 0.161 0.000 0.963 227 V CB 2.434 34.332 31.823 0.124 0.000 1.025 227 V HN 0.643 nan 8.190 nan 0.000 0.432 228 K N 1.749 122.214 120.400 0.109 0.000 3.365 228 K HA 0.392 4.555 4.320 -0.260 0.000 0.187 228 K C 0.044 176.684 176.600 0.068 0.000 1.062 228 K CA -0.060 56.279 56.287 0.087 0.000 0.882 228 K CB 0.657 33.215 32.500 0.098 0.000 0.750 228 K HN 1.002 nan 8.250 nan 0.000 0.479 229 E N -0.360 119.877 120.200 0.062 0.000 2.397 229 E HA 0.453 4.647 4.350 -0.260 0.000 0.254 229 E C 0.493 177.113 176.600 0.034 0.000 1.231 229 E CA 0.565 56.993 56.400 0.046 0.000 0.954 229 E CB 0.529 30.255 29.700 0.045 0.000 1.024 229 E HN 0.469 nan 8.360 nan 0.000 0.481 230 G N -0.529 108.285 108.800 0.023 0.000 2.549 230 G HA2 0.065 3.869 3.960 -0.260 0.000 0.404 230 G HA3 0.065 3.869 3.960 -0.260 0.000 0.404 230 G C -0.536 174.369 174.900 0.008 0.000 1.292 230 G CA -0.617 44.492 45.100 0.016 0.000 0.935 230 G HN 0.712 nan 8.290 nan 0.000 0.512 231 A N -1.143 121.681 122.820 0.006 0.000 2.280 231 A HA 0.817 4.981 4.320 -0.260 0.000 0.268 231 A C 2.024 179.610 177.584 0.004 0.000 1.111 231 A CA 1.800 53.837 52.037 -0.000 0.000 0.814 231 A CB 0.003 19.004 19.000 0.002 0.000 1.093 231 A HN 3.004 nan 8.150 nan 0.000 0.498 232 G N -0.867 107.933 108.800 -0.001 0.000 2.136 232 G HA2 -0.222 3.582 3.960 -0.260 0.000 0.242 232 G HA3 -0.222 3.582 3.960 -0.260 0.000 0.242 232 G C 0.162 175.053 174.900 -0.016 0.000 0.989 232 G CA 0.391 45.496 45.100 0.009 0.000 0.682 232 G HN 1.365 nan 8.290 nan 0.000 0.522 233 Q N 0.206 119.974 119.800 -0.053 0.000 2.289 233 Q HA 0.470 4.654 4.340 -0.260 0.000 0.273 233 Q C -2.357 173.507 176.000 -0.226 0.000 1.029 233 Q CA -1.493 54.241 55.803 -0.116 0.000 0.896 233 Q CB 0.327 29.005 28.738 -0.099 0.000 1.182 233 Q HN 0.237 nan 8.270 nan 0.000 0.385 234 P HA -0.106 nan 4.420 nan 0.000 0.265 234 P C -0.048 176.870 177.300 -0.637 0.000 1.187 234 P CA 0.081 62.727 63.100 -0.757 0.000 0.766 234 P CB 0.507 31.277 31.700 -1.549 0.000 0.820 235 D N 2.325 122.484 120.400 -0.401 0.000 2.190 235 D HA -0.237 4.246 4.640 -0.260 0.000 0.200 235 D C 1.133 177.344 176.300 -0.149 0.000 0.992 235 D CA 1.489 55.377 54.000 -0.187 0.000 0.854 235 D CB -1.166 39.613 40.800 -0.035 0.000 0.936 235 D HN 0.540 nan 8.370 nan 0.000 0.462 236 F N -0.900 118.988 119.950 -0.103 0.000 2.769 236 F HA 0.326 4.696 4.527 -0.261 0.000 0.304 236 F C 1.168 176.941 175.800 -0.045 0.000 1.158 236 F CA -1.106 56.855 58.000 -0.065 0.000 1.398 236 F CB -0.851 38.109 39.000 -0.067 0.000 1.094 236 F HN -0.043 nan 8.300 nan 0.000 0.553 237 c N 0.399 118.840 118.600 -0.265 0.000 2.926 237 c HA 0.097 4.510 4.570 -0.260 0.000 0.272 237 c C 0.174 174.297 174.090 0.056 0.000 1.249 237 c CA -0.542 55.727 56.329 -0.100 0.000 1.691 237 c CB -1.243 41.154 42.510 -0.189 0.000 1.983 237 c HN 0.517 nan 8.230 nan 0.000 0.615 238 D N 0.909 121.304 120.400 -0.009 0.000 3.142 238 D HA -0.144 4.339 4.640 -0.260 0.000 0.221 238 D C 1.242 177.464 176.300 -0.130 0.000 1.193 238 D CA 1.412 55.404 54.000 -0.014 0.000 0.900 238 D CB -1.180 39.653 40.800 0.055 0.000 0.886 238 D HN 0.767 nan 8.370 nan 0.000 0.399 239 G N 0.426 109.134 108.800 -0.154 0.000 2.196 239 G HA2 -0.343 3.460 3.960 -0.260 0.000 0.268 239 G HA3 -0.343 3.460 3.960 -0.260 0.000 0.268 239 G C 0.299 175.029 174.900 -0.283 0.000 0.975 239 G CA 0.835 45.802 45.100 -0.221 0.000 0.648 239 G HN 0.750 nan 8.290 nan 0.000 0.538 240 H N 0.166 119.198 119.070 -0.063 0.000 2.483 240 H HA 0.600 5.000 4.556 -0.260 0.000 0.338 240 H C -0.132 175.164 175.328 -0.054 0.000 1.152 240 H CA 0.053 56.071 56.048 -0.051 0.000 1.264 240 H CB 1.679 31.409 29.762 -0.053 0.000 1.510 240 H HN 0.146 nan 8.280 nan 0.000 0.530 241 S N 2.812 118.579 115.700 0.111 0.000 2.541 241 S HA 0.281 4.594 4.470 -0.260 0.000 0.283 241 S C -2.233 172.419 174.600 0.086 0.000 1.196 241 S CA -1.237 57.001 58.200 0.064 0.000 1.062 241 S CB 1.382 64.616 63.200 0.057 0.000 1.009 241 S HN 0.417 nan 8.310 nan 0.000 0.502 242 P HA 0.377 nan 4.420 nan 0.000 0.269 242 P C -1.350 176.060 177.300 0.183 0.000 1.215 242 P CA -0.106 63.095 63.100 0.168 0.000 0.780 242 P CB 0.489 32.297 31.700 0.179 0.000 0.898 243 A N 1.573 124.546 122.820 0.254 0.000 2.577 243 A HA 0.585 4.749 4.320 -0.260 0.000 0.297 243 A C -1.552 176.218 177.584 0.310 0.000 1.060 243 A CA -0.451 51.721 52.037 0.225 0.000 0.697 243 A CB 1.095 20.178 19.000 0.137 0.000 1.281 243 A HN 0.245 nan 8.150 nan 0.000 0.402 244 V N 1.302 121.368 119.914 0.254 0.000 2.588 244 V HA 0.757 4.721 4.120 -0.260 0.000 0.304 244 V C -0.332 175.808 176.094 0.078 0.000 1.042 244 V CA -0.408 62.024 62.300 0.219 0.000 0.877 244 V CB 1.977 33.941 31.823 0.236 0.000 0.996 244 V HN 0.916 nan 8.190 nan 0.000 0.425 245 T N 5.866 120.446 114.554 0.043 0.000 2.930 245 T HA 0.588 4.782 4.350 -0.260 0.000 0.313 245 T C -0.387 174.276 174.700 -0.061 0.000 1.019 245 T CA -0.117 61.966 62.100 -0.028 0.000 1.004 245 T CB 0.639 69.507 68.868 -0.000 0.000 0.987 245 T HN 0.406 nan 8.240 nan 0.000 0.456 246 I N 2.899 123.392 120.570 -0.129 0.000 2.331 246 I HA 0.329 4.343 4.170 -0.260 0.000 0.292 246 I C 0.408 176.403 176.117 -0.204 0.000 0.998 246 I CA -0.448 60.724 61.300 -0.214 0.000 1.267 246 I CB 1.283 39.088 38.000 -0.325 0.000 1.386 246 I HN 0.424 nan 8.210 nan 0.000 0.476 247 T N 6.491 120.921 114.554 -0.207 0.000 2.758 247 T HA 0.500 4.694 4.350 -0.260 0.000 0.285 247 T C -0.494 174.119 174.700 -0.145 0.000 0.981 247 T CA -0.306 61.745 62.100 -0.081 0.000 0.965 247 T CB 0.353 69.203 68.868 -0.030 0.000 0.927 247 T HN 0.088 nan 8.240 nan 0.000 0.448 248 F N 2.724 122.671 119.950 -0.005 0.000 2.415 248 F HA 0.566 4.939 4.527 -0.257 0.000 0.348 248 F C 0.409 176.202 175.800 -0.011 0.000 1.119 248 F CA -1.093 56.898 58.000 -0.014 0.000 1.069 248 F CB 1.245 40.178 39.000 -0.112 0.000 1.124 248 F HN 0.279 nan 8.300 nan 0.000 0.472 249 V N 3.115 123.127 119.914 0.163 0.000 2.604 249 V HA 0.553 4.516 4.120 -0.260 0.000 0.305 249 V C -0.845 175.306 176.094 0.095 0.000 1.043 249 V CA -1.032 61.329 62.300 0.102 0.000 0.888 249 V CB 1.378 33.241 31.823 0.066 0.000 0.995 249 V HN 0.984 nan 8.190 nan 0.000 0.429 250 c N 8.467 127.107 118.600 0.066 0.000 2.394 250 c HA 0.694 5.108 4.570 -0.260 0.000 0.362 250 c C -1.901 172.204 174.090 0.026 0.000 1.268 250 c CA -1.258 55.099 56.329 0.047 0.000 1.828 250 c CB 0.093 42.621 42.510 0.031 0.000 2.442 250 c HN 0.954 nan 8.230 nan 0.000 0.549 251 P HA 0.090 nan 4.420 nan 0.000 0.268 251 P C 0.774 178.080 177.300 0.009 0.000 1.205 251 P CA 0.257 63.380 63.100 0.037 0.000 0.771 251 P CB 0.749 32.487 31.700 0.063 0.000 0.858 252 S N 0.923 116.628 115.700 0.008 0.000 2.419 252 S HA -0.107 4.207 4.470 -0.260 0.000 0.233 252 S C 0.656 175.262 174.600 0.012 0.000 1.016 252 S CA 0.701 58.896 58.200 -0.008 0.000 0.974 252 S CB -0.542 62.660 63.200 0.003 0.000 0.786 252 S HN 0.646 nan 8.310 nan 0.000 0.492 253 E N 0.296 120.525 120.200 0.049 0.000 2.408 253 E HA 0.407 4.601 4.350 -0.260 0.000 0.275 253 E C -1.138 175.533 176.600 0.120 0.000 0.935 253 E CA -1.074 55.380 56.400 0.090 0.000 0.775 253 E CB 0.837 30.579 29.700 0.069 0.000 1.277 253 E HN -0.069 nan 8.360 nan 0.000 0.455 254 R N 1.059 121.655 120.500 0.159 0.000 2.697 254 R HA 0.236 4.420 4.340 -0.260 0.000 0.265 254 R C 0.066 176.433 176.300 0.112 0.000 1.009 254 R CA 0.250 56.444 56.100 0.157 0.000 1.099 254 R CB -0.347 30.064 30.300 0.186 0.000 0.965 254 R HN 0.752 nan 8.270 nan 0.000 0.428 255 R N -0.556 120.001 120.500 0.094 0.000 2.728 255 R HA 0.275 4.459 4.340 -0.260 0.000 0.274 255 R C -1.077 175.255 176.300 0.053 0.000 1.032 255 R CA -0.876 55.269 56.100 0.074 0.000 0.866 255 R CB 0.165 30.504 30.300 0.066 0.000 1.263 255 R HN 0.230 nan 8.270 nan 0.000 0.475 256 E N 0.774 121.006 120.200 0.053 0.000 2.413 256 E HA 0.233 4.427 4.350 -0.260 0.000 0.263 256 E C 0.368 176.999 176.600 0.053 0.000 1.015 256 E CA 0.733 57.159 56.400 0.044 0.000 0.916 256 E CB 0.468 30.197 29.700 0.048 0.000 0.947 256 E HN 0.721 nan 8.360 nan 0.000 0.440 257 G N 2.141 110.975 108.800 0.056 0.000 2.484 257 G HA2 0.205 4.009 3.960 -0.260 0.000 0.235 257 G HA3 0.205 4.009 3.960 -0.260 0.000 0.235 257 G C 0.219 175.185 174.900 0.109 0.000 1.282 257 G CA 0.064 45.231 45.100 0.110 0.000 0.857 257 G HN 0.480 nan 8.290 nan 0.000 0.571 258 T N -1.012 113.625 114.554 0.138 0.000 2.841 258 T HA 0.690 4.884 4.350 -0.260 0.000 0.276 258 T C 0.103 174.792 174.700 -0.018 0.000 1.003 258 T CA -0.911 61.226 62.100 0.060 0.000 0.995 258 T CB 1.425 70.323 68.868 0.049 0.000 1.260 258 T HN 0.337 nan 8.240 nan 0.000 0.581 259 I N 2.399 122.878 120.570 -0.152 0.000 2.392 259 I HA 0.364 4.378 4.170 -0.260 0.000 0.295 259 I C -2.125 173.651 176.117 -0.568 0.000 0.985 259 I CA -2.853 58.232 61.300 -0.360 0.000 1.221 259 I CB 1.918 39.778 38.000 -0.234 0.000 1.366 259 I HN 0.483 nan 8.210 nan 0.000 0.467 260 P HA -0.011 nan 4.420 nan 0.000 0.263 260 P C -0.876 176.170 177.300 -0.423 0.000 1.195 260 P CA 0.027 62.593 63.100 -0.890 0.000 0.762 260 P CB 0.709 31.701 31.700 -1.180 0.000 0.799 261 K N 3.185 123.433 120.400 -0.253 0.000 2.138 261 K HA 0.341 4.505 4.320 -0.260 0.000 0.263 261 K C -0.307 176.229 176.600 -0.107 0.000 0.965 261 K CA -1.047 55.147 56.287 -0.156 0.000 0.868 261 K CB 1.057 33.494 32.500 -0.105 0.000 1.083 261 K HN 0.447 nan 8.250 nan 0.000 0.443 262 L N 4.713 125.890 121.223 -0.075 0.000 2.278 262 L HA 0.155 4.339 4.340 -0.260 0.000 0.287 262 L C 1.012 177.870 176.870 -0.019 0.000 1.072 262 L CA 0.611 55.436 54.840 -0.024 0.000 0.819 262 L CB 0.689 42.752 42.059 0.007 0.000 1.176 262 L HN 0.826 nan 8.230 nan 0.000 0.435 263 T N 1.264 115.810 114.554 -0.013 0.000 3.022 263 T HA 0.507 4.701 4.350 -0.260 0.000 0.250 263 T C 0.423 175.111 174.700 -0.020 0.000 1.060 263 T CA 0.342 62.431 62.100 -0.019 0.000 1.013 263 T CB 0.338 69.193 68.868 -0.023 0.000 0.982 263 T HN 0.725 nan 8.240 nan 0.000 0.508 264 A N 1.415 124.227 122.820 -0.013 0.000 2.594 264 A HA 0.671 4.834 4.320 -0.260 0.000 0.296 264 A C -0.546 176.997 177.584 -0.068 0.000 1.056 264 A CA -0.891 51.120 52.037 -0.043 0.000 0.693 264 A CB 1.088 20.057 19.000 -0.051 0.000 1.278 264 A HN 0.379 nan 8.150 nan 0.000 0.408 265 K N 0.133 120.443 120.400 -0.150 0.000 2.972 265 K HA 0.292 4.456 4.320 -0.260 0.000 0.187 265 K C -0.132 176.230 176.600 -0.396 0.000 1.122 265 K CA 0.338 56.415 56.287 -0.350 0.000 1.080 265 K CB 0.251 32.637 32.500 -0.189 0.000 0.720 265 K HN 0.800 nan 8.250 nan 0.000 0.429 266 S N 0.915 116.445 115.700 -0.284 0.000 2.584 266 S HA 0.252 4.566 4.470 -0.260 0.000 0.273 266 S C 0.339 174.754 174.600 -0.308 0.000 1.311 266 S CA -0.540 57.517 58.200 -0.238 0.000 1.034 266 S CB 0.402 63.502 63.200 -0.167 0.000 0.939 266 S HN 0.395 nan 8.310 nan 0.000 0.513 267 N N -0.039 118.506 118.700 -0.259 0.000 2.727 267 N HA -0.195 4.389 4.740 -0.260 0.000 0.249 267 N C 0.329 175.669 175.510 -0.282 0.000 1.048 267 N CA 0.838 53.696 53.050 -0.319 0.000 0.714 267 N CB -2.387 35.638 38.487 -0.771 0.000 0.959 267 N HN 0.935 nan 8.380 nan 0.000 0.544 268 c N -1.667 116.754 118.600 -0.299 0.000 4.205 268 c HA -0.230 4.183 4.570 -0.260 0.000 0.289 268 c C 0.726 174.605 174.090 -0.351 0.000 1.477 268 c CA 0.374 56.502 56.329 -0.336 0.000 2.008 268 c CB -1.606 40.928 42.510 0.041 0.000 1.303 268 c HN 0.400 nan 8.230 nan 0.000 0.796 269 R N 0.490 120.738 120.500 -0.420 0.000 2.565 269 R HA 0.399 4.582 4.340 -0.260 0.000 0.286 269 R C -0.429 175.732 176.300 -0.231 0.000 1.256 269 R CA 0.024 56.010 56.100 -0.191 0.000 1.238 269 R CB -0.021 30.178 30.300 -0.170 0.000 1.153 269 R HN 0.429 nan 8.270 nan 0.000 0.553 270 F N 1.302 121.259 119.950 0.012 0.000 2.427 270 F HA 0.203 4.573 4.527 -0.261 0.000 0.352 270 F C 1.140 176.933 175.800 -0.011 0.000 1.100 270 F CA -0.150 57.854 58.000 0.007 0.000 1.191 270 F CB 0.851 39.869 39.000 0.031 0.000 1.128 270 F HN 0.019 nan 8.300 nan 0.000 0.533 271 E N 4.546 124.819 120.200 0.122 0.000 2.165 271 E HA 0.494 4.688 4.350 -0.260 0.000 0.266 271 E C -0.543 176.075 176.600 0.030 0.000 0.889 271 E CA -0.347 56.081 56.400 0.048 0.000 0.756 271 E CB 2.440 32.143 29.700 0.004 0.000 1.131 271 E HN 0.521 nan 8.360 nan 0.000 0.411 272 I N 1.363 121.927 120.570 -0.010 0.000 2.569 272 I HA 0.281 4.295 4.170 -0.260 0.000 0.296 272 I C 0.157 176.216 176.117 -0.096 0.000 1.028 272 I CA -0.727 60.540 61.300 -0.056 0.000 1.082 272 I CB 2.137 40.092 38.000 -0.076 0.000 1.264 272 I HN 0.287 nan 8.210 nan 0.000 0.429 273 E N 5.391 125.538 120.200 -0.089 0.000 2.165 273 E HA 0.220 4.414 4.350 -0.260 0.000 0.266 273 E C -1.921 174.659 176.600 -0.033 0.000 0.889 273 E CA -0.665 55.694 56.400 -0.068 0.000 0.756 273 E CB 1.719 31.399 29.700 -0.034 0.000 1.131 273 E HN 0.460 nan 8.360 nan 0.000 0.411 274 W N 6.133 127.264 121.300 -0.283 0.000 2.424 274 W HA 0.350 4.857 4.660 -0.256 0.000 0.318 274 W C -1.610 174.864 176.519 -0.075 0.000 1.016 274 W CA -0.876 56.329 57.345 -0.233 0.000 1.268 274 W CB 1.312 30.506 29.460 -0.443 0.000 1.297 274 W HN 0.196 nan 8.180 nan 0.000 0.428 275 V N 6.139 126.285 119.914 0.386 0.000 2.348 275 V HA 0.417 4.381 4.120 -0.260 0.000 0.270 275 V C 0.188 176.472 176.094 0.316 0.000 1.037 275 V CA 0.004 62.455 62.300 0.252 0.000 0.872 275 V CB 0.926 32.838 31.823 0.149 0.000 1.002 275 V HN 0.478 nan 8.190 nan 0.000 0.464 276 T N 2.737 117.408 114.554 0.195 0.000 2.993 276 T HA 0.305 4.499 4.350 -0.260 0.000 0.312 276 T C 0.553 175.293 174.700 0.067 0.000 1.115 276 T CA -0.541 61.642 62.100 0.138 0.000 1.027 276 T CB 1.752 70.629 68.868 0.015 0.000 1.116 276 T HN 0.734 nan 8.240 nan 0.000 0.464 277 E N 2.455 122.652 120.200 -0.006 0.000 2.515 277 E HA -0.035 4.159 4.350 -0.260 0.000 0.201 277 E C 0.282 176.816 176.600 -0.110 0.000 1.071 277 E CA 0.611 56.987 56.400 -0.039 0.000 0.880 277 E CB -0.014 29.648 29.700 -0.063 0.000 0.828 277 E HN 0.699 nan 8.360 nan 0.000 0.540 278 Y N -0.167 120.113 120.300 -0.033 0.000 2.583 278 Y HA -0.025 4.367 4.550 -0.263 0.000 0.293 278 Y C 2.160 178.015 175.900 -0.074 0.000 1.157 278 Y CA 0.347 58.400 58.100 -0.078 0.000 1.315 278 Y CB 0.283 38.648 38.460 -0.158 0.000 1.021 278 Y HN 0.092 nan 8.280 nan 0.000 0.536 279 A N -1.246 121.626 122.820 0.087 0.000 2.178 279 A HA 0.062 4.226 4.320 -0.260 0.000 0.211 279 A C 0.787 178.507 177.584 0.226 0.000 1.157 279 A CA -0.063 52.037 52.037 0.106 0.000 0.780 279 A CB -0.784 18.277 19.000 0.101 0.000 0.828 279 A HN 0.300 nan 8.150 nan 0.000 0.476 280 c N 0.769 119.432 118.600 0.105 0.000 2.520 280 c HA 0.491 4.905 4.570 -0.260 0.000 0.376 280 c C 0.636 174.627 174.090 -0.166 0.000 1.268 280 c CA -0.771 55.551 56.329 -0.011 0.000 2.414 280 c CB -0.161 42.282 42.510 -0.111 0.000 2.521 280 c HN 0.787 nan 8.230 nan 0.000 0.618 281 H N 0.092 118.986 119.070 -0.294 0.000 3.001 281 H HA 0.135 4.540 4.556 -0.251 0.000 0.334 281 H C 1.213 176.486 175.328 -0.091 0.000 1.034 281 H CA 0.103 55.894 56.048 -0.428 0.000 1.420 281 H CB 0.318 29.884 29.762 -0.326 0.000 1.405 281 H HN 0.636 nan 8.280 nan 0.000 0.593 282 R N 1.752 122.267 120.500 0.025 0.000 2.133 282 R HA -0.256 3.928 4.340 -0.260 0.000 0.245 282 R C 1.325 177.715 176.300 0.149 0.000 1.137 282 R CA 2.298 58.440 56.100 0.071 0.000 0.947 282 R CB -0.351 29.978 30.300 0.049 0.000 0.865 282 R HN 0.999 nan 8.270 nan 0.000 0.437 283 D N -0.921 119.620 120.400 0.235 0.000 2.315 283 D HA -0.247 4.237 4.640 -0.260 0.000 0.211 283 D C 1.588 178.052 176.300 0.273 0.000 0.977 283 D CA 1.010 55.158 54.000 0.247 0.000 0.894 283 D CB -0.474 40.444 40.800 0.197 0.000 0.910 283 D HN 0.451 nan 8.370 nan 0.000 0.490 284 Y N 1.245 121.600 120.300 0.091 0.000 2.365 284 Y HA 0.109 4.501 4.550 -0.263 0.000 0.293 284 Y C 1.985 177.940 175.900 0.092 0.000 1.119 284 Y CA 0.681 58.732 58.100 -0.081 0.000 1.203 284 Y CB -0.053 38.072 38.460 -0.558 0.000 1.026 284 Y HN -0.122 nan 8.280 nan 0.000 0.549 285 L N -0.562 120.661 121.223 0.001 0.000 2.513 285 L HA 0.227 4.411 4.340 -0.260 0.000 0.222 285 L C 0.105 176.973 176.870 -0.004 0.000 1.096 285 L CA 0.252 55.040 54.840 -0.087 0.000 0.857 285 L CB 0.096 42.089 42.059 -0.110 0.000 1.026 285 L HN -0.024 nan 8.230 nan 0.000 0.469 286 E N -0.997 119.262 120.200 0.099 0.000 2.392 286 E HA 0.582 4.776 4.350 -0.260 0.000 0.269 286 E C -0.973 175.704 176.600 0.127 0.000 0.924 286 E CA -0.478 55.952 56.400 0.050 0.000 0.784 286 E CB 2.547 32.279 29.700 0.054 0.000 1.292 286 E HN -0.100 nan 8.360 nan 0.000 0.447 287 S N -0.261 115.438 115.700 -0.002 0.000 2.579 287 S HA 0.377 4.691 4.470 -0.260 0.000 0.272 287 S C -0.504 174.096 174.600 -0.001 0.000 1.141 287 S CA -0.655 57.556 58.200 0.020 0.000 0.843 287 S CB 1.346 64.487 63.200 -0.098 0.000 1.122 287 S HN 0.532 nan 8.310 nan 0.000 0.468 288 R N 1.095 121.604 120.500 0.015 0.000 2.393 288 R HA 0.247 4.431 4.340 -0.260 0.000 0.244 288 R C 0.214 176.499 176.300 -0.024 0.000 0.920 288 R CA 0.148 56.250 56.100 0.004 0.000 1.076 288 R CB 0.432 30.747 30.300 0.024 0.000 1.119 288 R HN 0.713 nan 8.270 nan 0.000 0.524 289 S N -1.869 113.806 115.700 -0.041 0.000 2.745 289 S HA 0.196 4.509 4.470 -0.260 0.000 0.306 289 S C 0.529 175.072 174.600 -0.095 0.000 1.137 289 S CA -0.893 57.276 58.200 -0.053 0.000 0.900 289 S CB 1.629 64.806 63.200 -0.039 0.000 1.176 289 S HN 0.106 nan 8.310 nan 0.000 0.520 290 c N 2.483 121.024 118.600 -0.099 0.000 2.449 290 c HA 0.579 4.993 4.570 -0.260 0.000 0.322 290 c C 1.109 175.085 174.090 -0.190 0.000 1.309 290 c CA 0.167 56.408 56.329 -0.147 0.000 1.657 290 c CB -2.656 39.777 42.510 -0.128 0.000 1.718 290 c HN 0.838 nan 8.230 nan 0.000 0.596 291 S N -0.149 115.452 115.700 -0.166 0.000 2.579 291 S HA 0.838 5.152 4.470 -0.260 0.000 0.272 291 S C -1.271 173.218 174.600 -0.184 0.000 1.141 291 S CA -0.642 57.452 58.200 -0.177 0.000 0.843 291 S CB 1.250 64.371 63.200 -0.133 0.000 1.122 291 S HN 0.256 nan 8.310 nan 0.000 0.468 292 L N 1.914 123.013 121.223 -0.207 0.000 2.350 292 L HA 0.839 5.023 4.340 -0.260 0.000 0.260 292 L C -0.146 176.749 176.870 0.040 0.000 1.015 292 L CA -0.917 53.791 54.840 -0.220 0.000 0.821 292 L CB 2.442 44.180 42.059 -0.535 0.000 1.370 292 L HN 0.993 nan 8.230 nan 0.000 0.416 293 S N -1.221 114.667 115.700 0.312 0.000 2.634 293 S HA 0.439 4.753 4.470 -0.260 0.000 0.296 293 S C 0.344 174.988 174.600 0.073 0.000 1.104 293 S CA -0.555 57.709 58.200 0.107 0.000 0.920 293 S CB 1.841 65.080 63.200 0.065 0.000 1.111 293 S HN 0.499 nan 8.310 nan 0.000 0.493 294 S N 0.902 116.614 115.700 0.019 0.000 2.368 294 S HA -0.007 4.306 4.470 -0.260 0.000 0.224 294 S C 2.251 176.865 174.600 0.023 0.000 1.029 294 S CA 1.126 59.336 58.200 0.016 0.000 0.988 294 S CB -1.034 62.170 63.200 0.006 0.000 0.838 294 S HN 0.935 nan 8.310 nan 0.000 0.462 295 A N 1.478 124.301 122.820 0.006 0.000 1.859 295 A HA -0.259 3.905 4.320 -0.260 0.000 0.217 295 A C 2.149 179.724 177.584 -0.016 0.000 1.198 295 A CA 2.011 54.048 52.037 -0.001 0.000 0.629 295 A CB -0.807 18.186 19.000 -0.012 0.000 0.830 295 A HN 0.549 nan 8.150 nan 0.000 0.446 296 Q N -2.374 117.357 119.800 -0.114 0.000 2.163 296 Q HA -0.112 4.072 4.340 -0.260 0.000 0.198 296 Q C 1.680 177.481 176.000 -0.332 0.000 0.954 296 Q CA 1.070 56.717 55.803 -0.259 0.000 0.851 296 Q CB 0.000 28.430 28.738 -0.514 0.000 0.928 296 Q HN 0.853 nan 8.270 nan 0.000 0.459 297 H N -0.835 118.234 119.070 -0.001 0.000 2.654 297 H HA 0.102 4.502 4.556 -0.260 0.000 0.264 297 H C 0.221 175.426 175.328 -0.205 0.000 0.954 297 H CA 0.631 56.565 56.048 -0.189 0.000 1.199 297 H CB 0.823 30.467 29.762 -0.197 0.000 1.446 297 H HN 0.311 nan 8.280 nan 0.000 0.516 298 D N 0.436 120.873 120.400 0.062 0.000 3.090 298 D HA -0.163 4.320 4.640 -0.260 0.000 0.215 298 D C -0.514 175.789 176.300 0.006 0.000 1.140 298 D CA 0.577 54.630 54.000 0.089 0.000 0.937 298 D CB -1.028 39.911 40.800 0.231 0.000 1.108 298 D HN 0.219 nan 8.370 nan 0.000 0.420 299 V N -0.423 119.466 119.914 -0.041 0.000 3.000 299 V HA 0.720 4.684 4.120 -0.260 0.000 0.300 299 V C -1.467 174.550 176.094 -0.130 0.000 1.251 299 V CA -0.036 62.178 62.300 -0.143 0.000 0.972 299 V CB 2.000 33.618 31.823 -0.341 0.000 1.065 299 V HN 0.262 nan 8.190 nan 0.000 0.431 300 A N 5.329 128.064 122.820 -0.142 0.000 2.287 300 A HA 0.891 5.055 4.320 -0.260 0.000 0.317 300 A C -1.255 176.228 177.584 -0.169 0.000 1.220 300 A CA -0.456 51.510 52.037 -0.119 0.000 0.835 300 A CB 1.473 20.428 19.000 -0.075 0.000 1.180 300 A HN 1.063 nan 8.150 nan 0.000 0.500 301 V N 2.664 122.463 119.914 -0.193 0.000 2.686 301 V HA 0.482 4.446 4.120 -0.260 0.000 0.306 301 V C -1.304 174.654 176.094 -0.225 0.000 1.065 301 V CA -0.601 61.563 62.300 -0.227 0.000 0.894 301 V CB 2.204 33.849 31.823 -0.296 0.000 1.004 301 V HN 0.917 nan 8.190 nan 0.000 0.424 302 D N 3.788 124.039 120.400 -0.248 0.000 2.421 302 D HA 0.389 4.873 4.640 -0.260 0.000 0.254 302 D C 0.372 176.427 176.300 -0.408 0.000 1.238 302 D CA -0.297 53.536 54.000 -0.278 0.000 0.919 302 D CB 1.895 42.554 40.800 -0.236 0.000 1.152 302 D HN 0.412 nan 8.370 nan 0.000 0.552 303 L N 2.658 123.643 121.223 -0.398 0.000 2.509 303 L HA -0.046 4.138 4.340 -0.260 0.000 0.222 303 L C 2.249 178.883 176.870 -0.392 0.000 1.123 303 L CA 0.167 54.723 54.840 -0.472 0.000 0.856 303 L CB 0.010 41.772 42.059 -0.494 0.000 0.985 303 L HN 0.363 nan 8.230 nan 0.000 0.456 304 Q N 2.066 121.686 119.800 -0.301 0.000 2.182 304 Q HA -0.202 3.981 4.340 -0.260 0.000 0.213 304 Q C -0.759 175.126 176.000 -0.193 0.000 1.000 304 Q CA 2.348 58.033 55.803 -0.198 0.000 0.889 304 Q CB -1.479 27.163 28.738 -0.160 0.000 0.932 304 Q HN 0.278 nan 8.270 nan 0.000 0.415 305 P HA -0.135 nan 4.420 nan 0.000 0.226 305 P C 0.630 177.938 177.300 0.014 0.000 1.146 305 P CA 0.962 63.915 63.100 -0.244 0.000 0.773 305 P CB -0.109 31.253 31.700 -0.565 0.000 0.772 306 L N 0.026 121.245 121.223 -0.006 0.000 2.599 306 L HA 0.026 4.210 4.340 -0.260 0.000 0.230 306 L C 1.679 178.752 176.870 0.338 0.000 1.141 306 L CA 0.827 55.805 54.840 0.230 0.000 0.877 306 L CB -0.527 41.520 42.059 -0.019 0.000 1.009 306 L HN 0.086 nan 8.230 nan 0.000 0.447 307 S N -1.519 114.299 115.700 0.196 0.000 2.583 307 S HA 0.198 4.512 4.470 -0.260 0.000 0.239 307 S C 0.829 175.527 174.600 0.163 0.000 0.966 307 S CA -0.759 57.571 58.200 0.217 0.000 0.973 307 S CB 0.018 63.292 63.200 0.123 0.000 0.794 307 S HN 0.235 nan 8.310 nan 0.000 0.463 314 S N -0.030 115.441 115.700 -0.382 0.000 2.617 314 S HA 0.279 4.593 4.470 -0.260 0.000 0.259 314 S C 1.259 175.631 174.600 -0.381 0.000 1.301 314 S CA -0.450 57.486 58.200 -0.439 0.000 0.984 314 S CB 0.689 63.338 63.200 -0.918 0.000 0.954 314 S HN 0.135 nan 8.310 nan 0.000 0.572 315 L N 1.083 122.238 121.223 -0.114 0.000 2.713 315 L HA 0.258 4.442 4.340 -0.260 0.000 0.245 315 L C -0.579 176.420 176.870 0.214 0.000 1.169 315 L CA -0.076 54.804 54.840 0.066 0.000 0.962 315 L CB -1.385 40.767 42.059 0.155 0.000 1.161 315 L HN 0.646 nan 8.230 nan 0.000 0.427 316 F N -4.447 115.490 119.950 -0.021 0.000 2.665 316 F HA 0.501 4.871 4.527 -0.261 0.000 0.308 316 F C -1.054 174.759 175.800 0.021 0.000 1.112 316 F CA -1.853 56.192 58.000 0.075 0.000 0.972 316 F CB 0.479 39.543 39.000 0.108 0.000 1.295 316 F HN -0.279 nan 8.300 nan 0.000 0.440 317 Y N 0.617 121.028 120.300 0.184 0.000 2.310 317 Y HA 0.577 4.971 4.550 -0.260 0.000 0.326 317 Y C 0.635 176.622 175.900 0.146 0.000 1.151 317 Y CA -0.564 57.558 58.100 0.037 0.000 1.195 317 Y CB 1.864 40.266 38.460 -0.096 0.000 1.210 317 Y HN 0.753 nan 8.280 nan 0.000 0.483 318 T N -0.971 113.699 114.554 0.193 0.000 2.864 318 T HA 0.550 4.744 4.350 -0.260 0.000 0.299 318 T C -0.647 174.092 174.700 0.064 0.000 1.011 318 T CA -0.886 61.297 62.100 0.138 0.000 0.975 318 T CB 0.568 69.537 68.868 0.168 0.000 0.962 318 T HN 0.460 nan 8.240 nan 0.000 0.448 319 S N 3.841 119.599 115.700 0.096 0.000 2.422 319 S HA 0.350 4.664 4.470 -0.260 0.000 0.298 319 S C 0.129 174.830 174.600 0.168 0.000 1.118 319 S CA -0.801 57.500 58.200 0.169 0.000 1.083 319 S CB 0.705 64.109 63.200 0.339 0.000 0.971 319 S HN 0.679 nan 8.310 nan 0.000 0.478 320 E N 1.922 122.195 120.200 0.121 0.000 2.366 320 E HA 0.591 4.784 4.350 -0.260 0.000 0.266 320 E C -0.121 176.576 176.600 0.161 0.000 1.051 320 E CA -0.123 56.333 56.400 0.093 0.000 0.884 320 E CB 1.551 31.289 29.700 0.063 0.000 1.006 320 E HN 0.684 nan 8.360 nan 0.000 0.417 321 A N 2.321 125.210 122.820 0.115 0.000 2.527 321 A HA 0.373 4.537 4.320 -0.260 0.000 0.293 321 A C 0.289 177.938 177.584 0.108 0.000 1.117 321 A CA -0.625 51.504 52.037 0.154 0.000 0.723 321 A CB 0.978 20.006 19.000 0.047 0.000 1.313 321 A HN 0.430 nan 8.150 nan 0.000 0.411 322 D N 0.234 120.724 120.400 0.149 0.000 2.116 322 D HA -0.134 4.350 4.640 -0.260 0.000 0.193 322 D C 1.181 177.500 176.300 0.031 0.000 0.998 322 D CA 2.370 56.427 54.000 0.095 0.000 0.836 322 D CB 0.232 41.104 40.800 0.121 0.000 0.951 322 D HN 0.750 nan 8.370 nan 0.000 0.449 323 E N -2.251 117.973 120.200 0.040 0.000 2.514 323 E HA 0.123 4.317 4.350 -0.260 0.000 0.215 323 E C -0.286 176.034 176.600 -0.467 0.000 0.946 323 E CA -0.074 56.218 56.400 -0.179 0.000 1.038 323 E CB 0.844 30.448 29.700 -0.161 0.000 1.069 323 E HN 0.228 nan 8.360 nan 0.000 0.503 324 Y N -0.608 119.594 120.300 -0.164 0.000 2.638 324 Y HA 0.465 4.859 4.550 -0.260 0.000 0.339 324 Y C -0.163 175.499 175.900 -0.397 0.000 1.084 324 Y CA -1.189 56.714 58.100 -0.328 0.000 1.068 324 Y CB 1.901 40.027 38.460 -0.557 0.000 1.294 324 Y HN -0.366 nan 8.280 nan 0.000 0.480 325 T N 1.264 115.630 114.554 -0.313 0.000 2.812 325 T HA 0.464 4.658 4.350 -0.260 0.000 0.282 325 T C -1.574 172.738 174.700 -0.647 0.000 0.990 325 T CA -0.698 61.165 62.100 -0.395 0.000 0.960 325 T CB 0.052 68.707 68.868 -0.356 0.000 0.948 325 T HN 0.278 nan 8.240 nan 0.000 0.438 326 Y N 2.019 122.109 120.300 -0.350 0.000 2.328 326 Y HA 0.475 4.869 4.550 -0.261 0.000 0.337 326 Y C -0.468 175.249 175.900 -0.305 0.000 1.008 326 Y CA -1.063 56.908 58.100 -0.216 0.000 1.129 326 Y CB 0.841 39.367 38.460 0.110 0.000 1.185 326 Y HN 0.579 nan 8.280 nan 0.000 0.476 327 Y N 3.987 124.377 120.300 0.149 0.000 2.402 327 Y HA 0.456 4.850 4.550 -0.261 0.000 0.332 327 Y C -0.962 174.994 175.900 0.093 0.000 0.960 327 Y CA -1.028 57.160 58.100 0.145 0.000 1.228 327 Y CB 0.692 39.153 38.460 0.002 0.000 1.120 327 Y HN 0.411 nan 8.280 nan 0.000 0.491 328 L N 3.955 125.318 121.223 0.232 0.000 2.321 328 L HA 0.350 4.534 4.340 -0.260 0.000 0.272 328 L C 0.123 177.136 176.870 0.239 0.000 1.050 328 L CA -0.393 54.507 54.840 0.100 0.000 0.893 328 L CB 0.619 42.621 42.059 -0.095 0.000 1.272 328 L HN 0.552 nan 8.230 nan 0.000 0.435 329 S N 2.288 118.088 115.700 0.167 0.000 2.400 329 S HA 0.557 4.870 4.470 -0.260 0.000 0.295 329 S C -0.052 174.615 174.600 0.112 0.000 1.113 329 S CA -0.609 57.718 58.200 0.212 0.000 1.064 329 S CB 0.334 63.610 63.200 0.127 0.000 0.990 329 S HN 0.287 nan 8.310 nan 0.000 0.502 330 I N 2.981 123.692 120.570 0.236 0.000 2.428 330 I HA 0.258 4.272 4.170 -0.260 0.000 0.289 330 I C 0.293 176.515 176.117 0.175 0.000 1.019 330 I CA -0.222 61.205 61.300 0.212 0.000 1.351 330 I CB 0.554 38.708 38.000 0.256 0.000 1.412 330 I HN 0.995 nan 8.210 nan 0.000 0.513 331 c N 6.123 124.849 118.600 0.210 0.000 3.004 331 c HA -0.036 4.378 4.570 -0.260 0.000 0.267 331 c C 1.559 175.698 174.090 0.081 0.000 1.211 331 c CA 0.274 56.685 56.329 0.136 0.000 2.485 331 c CB -2.790 39.758 42.510 0.062 0.000 1.539 331 c HN 1.398 nan 8.230 nan 0.000 0.462 332 G N 0.105 108.942 108.800 0.062 0.000 2.302 332 G HA2 -0.051 3.753 3.960 -0.260 0.000 0.263 332 G HA3 -0.051 3.753 3.960 -0.260 0.000 0.263 332 G C 0.737 175.667 174.900 0.050 0.000 0.995 332 G CA 0.799 45.921 45.100 0.038 0.000 0.622 332 G HN 2.301 nan 8.290 nan 0.000 0.538 333 G N 0.159 109.011 108.800 0.086 0.000 2.760 333 G HA2 0.414 4.218 3.960 -0.260 0.000 0.236 333 G HA3 0.414 4.218 3.960 -0.260 0.000 0.236 333 G C 0.462 175.419 174.900 0.095 0.000 1.243 333 G CA 0.921 46.093 45.100 0.120 0.000 0.850 333 G HN 0.978 nan 8.290 nan 0.000 0.595 334 S N 0.349 116.113 115.700 0.108 0.000 2.646 334 S HA 0.349 4.663 4.470 -0.260 0.000 0.276 334 S C 0.268 174.923 174.600 0.092 0.000 1.222 334 S CA -0.612 57.632 58.200 0.074 0.000 1.014 334 S CB 1.529 64.769 63.200 0.066 0.000 0.991 334 S HN 0.599 nan 8.310 nan 0.000 0.533 335 Q N 0.590 120.373 119.800 -0.027 0.000 2.199 335 Q HA 0.549 4.732 4.340 -0.260 0.000 0.232 335 Q C -0.036 175.674 176.000 -0.483 0.000 0.969 335 Q CA -0.572 55.129 55.803 -0.170 0.000 0.925 335 Q CB 1.212 29.835 28.738 -0.192 0.000 1.198 335 Q HN 0.805 nan 8.270 nan 0.000 0.494 336 A N 1.694 123.869 122.820 -1.073 0.000 2.425 336 A HA 0.239 4.403 4.320 -0.260 0.000 0.249 336 A C -1.589 175.510 177.584 -0.808 0.000 1.084 336 A CA -0.988 50.008 52.037 -1.735 0.000 0.781 336 A CB -0.229 17.417 19.000 -2.256 0.000 1.019 336 A HN 0.459 nan 8.150 nan 0.000 0.490 337 P HA -0.183 nan 4.420 nan 0.000 0.218 337 P C 1.174 178.294 177.300 -0.301 0.000 1.146 337 P CA 0.990 63.912 63.100 -0.296 0.000 0.813 337 P CB 0.071 31.667 31.700 -0.174 0.000 0.778 338 I N -2.031 118.291 120.570 -0.414 0.000 3.334 338 I HA -0.114 3.900 4.170 -0.260 0.000 0.282 338 I C 0.432 176.368 176.117 -0.302 0.000 1.313 338 I CA 0.891 61.994 61.300 -0.328 0.000 1.396 338 I CB 0.053 37.843 38.000 -0.350 0.000 1.054 338 I HN -0.008 nan 8.210 nan 0.000 0.495 339 c N -0.138 118.250 118.600 -0.353 0.000 3.642 339 c HA 0.246 4.660 4.570 -0.260 0.000 0.305 339 c C 1.320 175.289 174.090 -0.201 0.000 1.492 339 c CA -0.412 55.765 56.329 -0.252 0.000 1.809 339 c CB -1.337 41.010 42.510 -0.271 0.000 2.639 339 c HN 0.403 nan 8.230 nan 0.000 0.672 340 N N 2.292 120.868 118.700 -0.207 0.000 2.530 340 N HA -0.045 4.539 4.740 -0.260 0.000 0.216 340 N C 1.734 177.179 175.510 -0.109 0.000 1.315 340 N CA 0.386 53.346 53.050 -0.150 0.000 0.858 340 N CB 0.147 38.549 38.487 -0.142 0.000 1.138 340 N HN 0.606 nan 8.380 nan 0.000 0.473 341 K N -0.854 119.483 120.400 -0.105 0.000 2.450 341 K HA 0.213 4.377 4.320 -0.260 0.000 0.206 341 K C -0.124 176.434 176.600 -0.069 0.000 1.148 341 K CA 0.368 56.608 56.287 -0.078 0.000 1.014 341 K CB 0.827 33.283 32.500 -0.074 0.000 0.966 341 K HN -0.062 nan 8.250 nan 0.000 0.566 342 K N 1.309 121.662 120.400 -0.079 0.000 2.508 342 K HA 0.161 4.325 4.320 -0.260 0.000 0.260 342 K C -1.586 174.968 176.600 -0.077 0.000 0.949 342 K CA -0.679 55.567 56.287 -0.069 0.000 0.834 342 K CB 2.109 34.572 32.500 -0.062 0.000 1.365 342 K HN 0.023 nan 8.250 nan 0.000 0.437 343 D N 2.041 122.399 120.400 -0.069 0.000 2.344 343 D HA 0.318 4.802 4.640 -0.260 0.000 0.253 343 D C -1.350 174.898 176.300 -0.087 0.000 1.255 343 D CA 0.228 54.183 54.000 -0.075 0.000 0.894 343 D CB 0.703 41.464 40.800 -0.066 0.000 1.067 343 D HN 0.591 nan 8.370 nan 0.000 0.492 344 A N 2.640 125.397 122.820 -0.104 0.000 2.594 344 A HA 0.617 4.781 4.320 -0.260 0.000 0.295 344 A C -0.074 177.406 177.584 -0.173 0.000 1.071 344 A CA -0.089 51.873 52.037 -0.126 0.000 0.685 344 A CB 1.430 20.369 19.000 -0.101 0.000 1.285 344 A HN 0.467 nan 8.150 nan 0.000 0.405 345 A N 0.266 122.921 122.820 -0.276 0.000 1.973 345 A HA 0.525 4.688 4.320 -0.260 0.000 0.210 345 A C 0.332 177.731 177.584 -0.308 0.000 1.200 345 A CA 1.173 52.940 52.037 -0.450 0.000 0.707 345 A CB -0.002 18.308 19.000 -1.150 0.000 0.862 345 A HN 1.263 nan 8.150 nan 0.000 0.461 346 V N 0.129 119.911 119.914 -0.220 0.000 2.376 346 V HA 0.359 4.323 4.120 -0.260 0.000 0.287 346 V C -0.819 175.260 176.094 -0.025 0.000 1.015 346 V CA -0.907 61.344 62.300 -0.082 0.000 0.834 346 V CB 0.627 32.432 31.823 -0.029 0.000 1.001 346 V HN 0.398 nan 8.190 nan 0.000 0.428 347 c N 5.279 123.897 118.600 0.031 0.000 2.351 347 c HA 0.619 5.032 4.570 -0.260 0.000 0.326 347 c C -0.159 173.942 174.090 0.018 0.000 1.272 347 c CA -0.263 56.078 56.329 0.020 0.000 1.650 347 c CB 1.126 43.650 42.510 0.024 0.000 2.257 347 c HN 0.973 nan 8.230 nan 0.000 0.505 348 Q N 3.936 123.672 119.800 -0.107 0.000 2.322 348 Q HA 0.676 4.860 4.340 -0.260 0.000 0.265 348 Q C -1.478 174.454 176.000 -0.112 0.000 0.985 348 Q CA -0.379 55.246 55.803 -0.295 0.000 0.849 348 Q CB 1.738 30.170 28.738 -0.510 0.000 1.274 348 Q HN 0.706 nan 8.270 nan 0.000 0.449 349 V N 4.070 123.941 119.914 -0.071 0.000 2.495 349 V HA 0.336 4.300 4.120 -0.260 0.000 0.298 349 V C -0.247 175.885 176.094 0.062 0.000 1.031 349 V CA -0.903 61.426 62.300 0.049 0.000 0.871 349 V CB 1.688 33.596 31.823 0.142 0.000 0.988 349 V HN 0.696 nan 8.190 nan 0.000 0.432 350 K N 3.336 123.763 120.400 0.045 0.000 2.383 350 K HA 0.196 4.360 4.320 -0.260 0.000 0.286 350 K C 1.029 177.502 176.600 -0.213 0.000 1.051 350 K CA -0.151 56.020 56.287 -0.193 0.000 0.974 350 K CB 0.519 32.945 32.500 -0.123 0.000 0.968 350 K HN 0.581 nan 8.250 nan 0.000 0.475 351 K N 2.171 122.379 120.400 -0.321 0.000 2.209 351 K HA -0.128 4.036 4.320 -0.260 0.000 0.204 351 K C 0.958 177.474 176.600 -0.141 0.000 1.048 351 K CA 1.267 57.442 56.287 -0.187 0.000 0.940 351 K CB 0.122 32.511 32.500 -0.185 0.000 0.729 351 K HN 0.561 nan 8.250 nan 0.000 0.451 352 A N 1.353 124.070 122.820 -0.172 0.000 2.610 352 A HA 0.090 4.253 4.320 -0.260 0.000 0.286 352 A C -0.623 176.910 177.584 -0.085 0.000 1.306 352 A CA -0.124 51.846 52.037 -0.111 0.000 0.942 352 A CB 0.186 19.119 19.000 -0.112 0.000 1.112 352 A HN 0.181 nan 8.150 nan 0.000 0.527 353 D N -1.139 119.213 120.400 -0.080 0.000 2.686 353 D HA 0.010 4.494 4.640 -0.260 0.000 0.229 353 D C 0.905 177.183 176.300 -0.036 0.000 1.391 353 D CA 0.521 54.491 54.000 -0.050 0.000 0.948 353 D CB -0.054 40.720 40.800 -0.043 0.000 1.513 353 D HN 0.042 nan 8.370 nan 0.000 0.522 354 S N 0.240 115.923 115.700 -0.027 0.000 2.559 354 S HA -0.190 4.124 4.470 -0.260 0.000 0.250 354 S C 1.495 176.085 174.600 -0.017 0.000 0.977 354 S CA 1.539 59.729 58.200 -0.016 0.000 0.958 354 S CB -0.526 62.665 63.200 -0.015 0.000 0.751 354 S HN 0.515 nan 8.310 nan 0.000 0.534 355 T N -1.822 112.723 114.554 -0.016 0.000 3.023 355 T HA 0.184 4.378 4.350 -0.260 0.000 0.249 355 T C 0.694 175.391 174.700 -0.004 0.000 1.050 355 T CA -0.171 61.921 62.100 -0.014 0.000 1.088 355 T CB -0.298 68.562 68.868 -0.013 0.000 0.946 355 T HN 0.462 nan 8.240 nan 0.000 0.480 356 Q N 1.841 121.644 119.800 0.005 0.000 2.369 356 Q HA 0.444 4.628 4.340 -0.260 0.000 0.247 356 Q C -1.447 174.574 176.000 0.035 0.000 1.083 356 Q CA -0.254 55.565 55.803 0.027 0.000 0.905 356 Q CB 0.290 29.055 28.738 0.046 0.000 1.305 356 Q HN 0.216 nan 8.270 nan 0.000 0.465 357 V N 4.663 124.587 119.914 0.017 0.000 2.628 357 V HA 0.562 4.525 4.120 -0.260 0.000 0.306 357 V C -0.489 175.602 176.094 -0.006 0.000 1.045 357 V CA -0.791 61.510 62.300 0.003 0.000 0.905 357 V CB 2.058 33.868 31.823 -0.021 0.000 0.997 357 V HN 0.620 nan 8.190 nan 0.000 0.436 358 K N 2.768 123.151 120.400 -0.029 0.000 2.482 358 K HA 0.518 4.682 4.320 -0.260 0.000 0.251 358 K C -1.317 175.246 176.600 -0.061 0.000 0.936 358 K CA -0.666 55.598 56.287 -0.037 0.000 0.791 358 K CB 2.450 34.926 32.500 -0.040 0.000 1.213 358 K HN 0.363 nan 8.250 nan 0.000 0.428 359 V N 2.370 122.259 119.914 -0.042 0.000 2.389 359 V HA 0.165 4.128 4.120 -0.260 0.000 0.264 359 V C 0.960 177.034 176.094 -0.032 0.000 1.049 359 V CA -0.092 62.180 62.300 -0.047 0.000 0.932 359 V CB 0.757 32.553 31.823 -0.044 0.000 1.011 359 V HN 0.880 nan 8.190 nan 0.000 0.475 360 A N 4.221 127.012 122.820 -0.048 0.000 2.460 360 A HA 0.694 4.857 4.320 -0.260 0.000 0.258 360 A C 0.870 178.505 177.584 0.086 0.000 1.300 360 A CA 0.395 52.434 52.037 0.003 0.000 0.913 360 A CB -0.074 18.809 19.000 -0.196 0.000 1.031 360 A HN 1.190 nan 8.150 nan 0.000 0.512 361 G N -0.083 108.732 108.800 0.025 0.000 2.093 361 G HA2 0.400 4.204 3.960 -0.260 0.000 0.298 361 G HA3 0.400 4.204 3.960 -0.260 0.000 0.298 361 G C -0.994 173.855 174.900 -0.086 0.000 1.713 361 G CA -0.993 44.130 45.100 0.039 0.000 0.907 361 G HN 0.267 nan 8.290 nan 0.000 0.702 362 R N 3.765 124.216 120.500 -0.082 0.000 2.428 362 R HA 0.427 4.610 4.340 -0.260 0.000 0.294 362 R C -1.450 174.800 176.300 -0.082 0.000 1.000 362 R CA -1.900 54.127 56.100 -0.122 0.000 0.960 362 R CB 2.283 32.506 30.300 -0.128 0.000 1.076 362 R HN 0.339 nan 8.270 nan 0.000 0.475 363 P HA -0.148 nan 4.420 nan 0.000 0.222 363 P C 0.302 177.634 177.300 0.053 0.000 1.147 363 P CA 1.267 64.374 63.100 0.011 0.000 0.790 363 P CB 0.466 32.134 31.700 -0.054 0.000 0.780 364 Q N -0.068 119.701 119.800 -0.051 0.000 2.311 364 Q HA 0.023 4.207 4.340 -0.260 0.000 0.203 364 Q C 0.721 176.614 176.000 -0.179 0.000 0.954 364 Q CA 0.761 56.514 55.803 -0.084 0.000 0.885 364 Q CB -0.550 28.134 28.738 -0.090 0.000 0.963 364 Q HN 0.463 nan 8.270 nan 0.000 0.471 365 N N 0.995 119.495 118.700 -0.334 0.000 3.228 365 N HA 0.255 4.838 4.740 -0.260 0.000 0.289 365 N C -1.235 173.809 175.510 -0.777 0.000 1.419 365 N CA -0.269 52.244 53.050 -0.895 0.000 1.088 365 N CB 0.478 38.072 38.487 -1.488 0.000 1.357 365 N HN 0.066 nan 8.380 nan 0.000 0.504 366 L N -1.278 119.771 121.223 -0.290 0.000 2.342 366 L HA 0.742 4.926 4.340 -0.260 0.000 0.271 366 L C -0.603 176.232 176.870 -0.059 0.000 1.008 366 L CA -0.295 54.390 54.840 -0.258 0.000 0.818 366 L CB 2.064 43.903 42.059 -0.368 0.000 1.296 366 L HN -0.125 nan 8.230 nan 0.000 0.427 367 T N 4.709 119.228 114.554 -0.058 0.000 2.937 367 T HA 0.525 4.718 4.350 -0.260 0.000 0.297 367 T C -1.291 173.374 174.700 -0.057 0.000 0.991 367 T CA -0.140 61.969 62.100 0.016 0.000 0.990 367 T CB 1.196 70.138 68.868 0.123 0.000 0.991 367 T HN 0.697 nan 8.240 nan 0.000 0.440 368 L N 4.253 125.431 121.223 -0.075 0.000 2.265 368 L HA 0.697 4.881 4.340 -0.260 0.000 0.289 368 L C -0.042 176.784 176.870 -0.075 0.000 1.033 368 L CA -0.314 54.470 54.840 -0.093 0.000 0.814 368 L CB 0.594 42.558 42.059 -0.157 0.000 1.203 368 L HN 0.590 nan 8.230 nan 0.000 0.423 369 R N 3.926 124.417 120.500 -0.015 0.000 2.670 369 R HA 0.505 4.689 4.340 -0.260 0.000 0.289 369 R C -2.074 174.254 176.300 0.047 0.000 0.965 369 R CA -0.673 55.427 56.100 0.000 0.000 0.899 369 R CB 1.485 31.810 30.300 0.042 0.000 1.173 369 R HN 0.607 nan 8.270 nan 0.000 0.456 370 Y N 1.944 122.152 120.300 -0.152 0.000 2.331 370 Y HA 0.488 4.881 4.550 -0.262 0.000 0.326 370 Y C -1.547 174.226 175.900 -0.213 0.000 1.020 370 Y CA -0.243 57.765 58.100 -0.153 0.000 1.136 370 Y CB 2.089 40.438 38.460 -0.186 0.000 1.157 370 Y HN 0.596 nan 8.280 nan 0.000 0.444 371 S N 4.820 120.110 115.700 -0.683 0.000 2.592 371 S HA 0.401 4.714 4.470 -0.260 0.000 0.275 371 S C -1.526 172.757 174.600 -0.529 0.000 1.169 371 S CA -0.585 57.229 58.200 -0.643 0.000 0.958 371 S CB 0.576 63.210 63.200 -0.943 0.000 1.095 371 S HN 0.781 nan 8.310 nan 0.000 0.471 372 D N 3.159 123.330 120.400 -0.381 0.000 2.723 372 D HA -0.147 4.336 4.640 -0.260 0.000 0.236 372 D C 1.041 177.221 176.300 -0.200 0.000 1.138 372 D CA 2.291 56.185 54.000 -0.177 0.000 0.676 372 D CB -1.494 39.294 40.800 -0.021 0.000 1.069 372 D HN 1.542 nan 8.370 nan 0.000 0.430 373 G N -0.762 107.807 108.800 -0.385 0.000 2.234 373 G HA2 -0.300 3.504 3.960 -0.260 0.000 0.260 373 G HA3 -0.300 3.504 3.960 -0.260 0.000 0.260 373 G C -0.178 174.576 174.900 -0.245 0.000 0.987 373 G CA 0.413 45.374 45.100 -0.232 0.000 0.625 373 G HN 0.471 nan 8.290 nan 0.000 0.532 374 D N 0.319 120.506 120.400 -0.355 0.000 2.193 374 D HA 0.541 5.025 4.640 -0.260 0.000 0.244 374 D C -0.281 175.965 176.300 -0.091 0.000 1.064 374 D CA -0.395 53.538 54.000 -0.112 0.000 0.845 374 D CB 2.094 42.893 40.800 -0.003 0.000 1.148 374 D HN 0.190 nan 8.370 nan 0.000 0.464 375 L N 2.188 123.532 121.223 0.201 0.000 2.265 375 L HA 0.377 4.561 4.340 -0.260 0.000 0.289 375 L C -0.563 176.479 176.870 0.287 0.000 1.033 375 L CA 0.097 55.130 54.840 0.323 0.000 0.814 375 L CB 1.372 43.643 42.059 0.353 0.000 1.203 375 L HN 0.197 nan 8.230 nan 0.000 0.423 376 T N 5.758 120.445 114.554 0.222 0.000 2.841 376 T HA 0.559 4.753 4.350 -0.260 0.000 0.283 376 T C -1.231 173.584 174.700 0.193 0.000 1.000 376 T CA -0.353 61.882 62.100 0.225 0.000 0.977 376 T CB 1.538 70.507 68.868 0.168 0.000 0.979 376 T HN 0.459 nan 8.240 nan 0.000 0.446 377 L N 4.732 126.091 121.223 0.228 0.000 2.319 377 L HA 0.671 4.854 4.340 -0.260 0.000 0.281 377 L C -1.285 175.599 176.870 0.024 0.000 1.005 377 L CA -0.531 54.373 54.840 0.107 0.000 0.828 377 L CB 0.398 42.606 42.059 0.249 0.000 1.227 377 L HN 0.615 nan 8.230 nan 0.000 0.415 378 I N 5.234 125.768 120.570 -0.060 0.000 2.441 378 I HA 0.368 4.381 4.170 -0.260 0.000 0.295 378 I C -1.172 174.893 176.117 -0.087 0.000 0.994 378 I CA -0.676 60.637 61.300 0.022 0.000 1.144 378 I CB 1.581 39.654 38.000 0.121 0.000 1.314 378 I HN 0.521 nan 8.210 nan 0.000 0.445 379 Y N 5.535 125.953 120.300 0.196 0.000 2.361 379 Y HA 0.537 4.931 4.550 -0.259 0.000 0.337 379 Y C -0.201 175.807 175.900 0.179 0.000 0.965 379 Y CA -0.705 57.451 58.100 0.093 0.000 1.091 379 Y CB 1.772 40.248 38.460 0.027 0.000 1.182 379 Y HN 0.504 nan 8.280 nan 0.000 0.450 380 F N -1.498 118.545 119.950 0.155 0.000 3.043 380 F HA 0.843 5.213 4.527 -0.262 0.000 0.357 380 F C 1.004 176.811 175.800 0.013 0.000 1.302 380 F CA -1.244 56.788 58.000 0.053 0.000 1.069 380 F CB 0.519 39.515 39.000 -0.007 0.000 1.539 380 F HN 0.491 nan 8.300 nan 0.000 0.505 381 G N 0.249 109.165 108.800 0.193 0.000 2.221 381 G HA2 0.061 3.864 3.960 -0.260 0.000 0.265 381 G HA3 0.061 3.864 3.960 -0.260 0.000 0.265 381 G C 0.298 175.186 174.900 -0.019 0.000 1.041 381 G CA 0.056 45.177 45.100 0.034 0.000 0.807 381 G HN 1.290 nan 8.290 nan 0.000 0.502 382 G N -1.009 107.789 108.800 -0.004 0.000 2.621 382 G HA2 0.521 4.325 3.960 -0.260 0.000 0.271 382 G HA3 0.521 4.325 3.960 -0.260 0.000 0.271 382 G C 0.200 175.096 174.900 -0.007 0.000 1.236 382 G CA -0.291 44.811 45.100 0.003 0.000 0.958 382 G HN 0.530 nan 8.290 nan 0.000 0.512 383 E N 0.059 120.266 120.200 0.012 0.000 2.415 383 E HA 0.059 4.253 4.350 -0.260 0.000 0.262 383 E C 0.086 176.710 176.600 0.040 0.000 1.038 383 E CA 0.310 56.722 56.400 0.020 0.000 0.921 383 E CB 0.737 30.452 29.700 0.024 0.000 0.950 383 E HN 0.397 nan 8.360 nan 0.000 0.438 384 E N 1.120 121.344 120.200 0.040 0.000 2.373 384 E HA 0.062 4.255 4.350 -0.260 0.000 0.267 384 E C -0.765 175.901 176.600 0.109 0.000 1.032 384 E CA -0.258 56.180 56.400 0.064 0.000 0.889 384 E CB 0.843 30.578 29.700 0.058 0.000 0.984 384 E HN 0.372 nan 8.360 nan 0.000 0.425 385 c N 1.779 120.477 118.600 0.163 0.000 2.364 385 c HA 0.048 4.462 4.570 -0.260 0.000 0.356 385 c C 2.186 176.376 174.090 0.167 0.000 1.201 385 c CA -0.166 56.273 56.329 0.183 0.000 2.227 385 c CB 0.978 43.639 42.510 0.252 0.000 2.387 385 c HN 0.987 nan 8.230 nan 0.000 0.546 386 S N 1.878 117.660 115.700 0.136 0.000 2.409 386 S HA -0.252 4.062 4.470 -0.260 0.000 0.237 386 S C 1.768 176.447 174.600 0.132 0.000 1.060 386 S CA 2.245 60.513 58.200 0.112 0.000 1.052 386 S CB -0.899 62.352 63.200 0.086 0.000 0.871 386 S HN 1.032 nan 8.310 nan 0.000 0.465 387 S N 1.015 116.826 115.700 0.185 0.000 2.399 387 S HA 0.270 4.584 4.470 -0.260 0.000 0.231 387 S C 1.871 176.623 174.600 0.253 0.000 1.022 387 S CA 1.280 59.625 58.200 0.241 0.000 0.983 387 S CB -0.963 62.507 63.200 0.451 0.000 0.803 387 S HN 1.682 nan 8.310 nan 0.000 0.480 388 G N 0.070 109.011 108.800 0.234 0.000 2.380 388 G HA2 -0.181 3.623 3.960 -0.260 0.000 0.197 388 G HA3 -0.181 3.623 3.960 -0.260 0.000 0.197 388 G C -0.079 174.927 174.900 0.176 0.000 1.001 388 G CA -0.210 44.997 45.100 0.178 0.000 0.668 388 G HN 0.532 nan 8.290 nan 0.000 0.483 389 F N 4.166 124.163 119.950 0.079 0.000 2.571 389 F HA 0.424 4.794 4.527 -0.261 0.000 0.390 389 F C 1.071 176.900 175.800 0.048 0.000 1.043 389 F CA 0.183 58.186 58.000 0.005 0.000 1.164 389 F CB 0.381 39.330 39.000 -0.085 0.000 1.049 389 F HN 0.282 nan 8.300 nan 0.000 0.552 390 Q N 6.719 126.197 119.800 -0.537 0.000 2.297 390 Q HA 0.142 4.326 4.340 -0.260 0.000 0.267 390 Q C 0.300 176.031 176.000 -0.447 0.000 1.006 390 Q CA -0.287 55.313 55.803 -0.338 0.000 0.896 390 Q CB 0.616 29.213 28.738 -0.234 0.000 1.186 390 Q HN 0.606 nan 8.270 nan 0.000 0.392 391 R N 1.984 122.459 120.500 -0.043 0.000 2.678 391 R HA 0.065 4.248 4.340 -0.260 0.000 0.264 391 R C -0.032 176.356 176.300 0.147 0.000 0.995 391 R CA 0.782 56.995 56.100 0.189 0.000 1.098 391 R CB 0.319 30.794 30.300 0.291 0.000 0.949 391 R HN 0.606 nan 8.270 nan 0.000 0.422 392 M N 0.652 120.456 119.600 0.340 0.000 2.470 392 M HA 0.278 4.602 4.480 -0.260 0.000 0.285 392 M C -1.580 174.937 176.300 0.363 0.000 1.213 392 M CA -0.320 55.165 55.300 0.309 0.000 0.901 392 M CB 2.613 35.377 32.600 0.274 0.000 1.718 392 M HN 0.473 nan 8.290 nan 0.000 0.469 393 S N 2.535 118.431 115.700 0.327 0.000 2.500 393 S HA 0.714 5.027 4.470 -0.260 0.000 0.301 393 S C -1.169 173.570 174.600 0.231 0.000 1.092 393 S CA -0.755 57.653 58.200 0.346 0.000 1.030 393 S CB 1.966 65.425 63.200 0.432 0.000 1.031 393 S HN 0.668 nan 8.310 nan 0.000 0.483 394 V N 2.408 122.389 119.914 0.112 0.000 2.444 394 V HA 0.648 4.612 4.120 -0.260 0.000 0.294 394 V C -0.856 175.373 176.094 0.225 0.000 1.022 394 V CA -0.652 61.706 62.300 0.097 0.000 0.850 394 V CB 0.792 32.590 31.823 -0.042 0.000 0.992 394 V HN 0.845 nan 8.190 nan 0.000 0.426 395 I N 5.959 126.639 120.570 0.183 0.000 2.291 395 I HA 0.368 4.381 4.170 -0.260 0.000 0.290 395 I C 0.146 176.259 176.117 -0.007 0.000 1.050 395 I CA -0.254 61.096 61.300 0.083 0.000 1.245 395 I CB 0.711 38.675 38.000 -0.061 0.000 1.405 395 I HN 0.642 nan 8.210 nan 0.000 0.478 396 N N 7.193 125.927 118.700 0.057 0.000 2.402 396 N HA 0.220 4.803 4.740 -0.260 0.000 0.252 396 N C -0.766 174.752 175.510 0.012 0.000 1.118 396 N CA 0.155 53.259 53.050 0.089 0.000 0.945 396 N CB 0.674 39.240 38.487 0.132 0.000 1.147 396 N HN 0.331 nan 8.380 nan 0.000 0.495 397 F N 1.276 121.319 119.950 0.154 0.000 2.404 397 F HA 0.194 4.564 4.527 -0.261 0.000 0.345 397 F C 0.923 176.796 175.800 0.121 0.000 1.110 397 F CA -0.425 57.652 58.000 0.127 0.000 1.130 397 F CB 1.224 40.247 39.000 0.039 0.000 1.129 397 F HN 0.244 nan 8.300 nan 0.000 0.500 398 E N 1.775 122.171 120.200 0.328 0.000 2.238 398 E HA 0.285 4.479 4.350 -0.260 0.000 0.267 398 E C -1.311 175.407 176.600 0.197 0.000 0.887 398 E CA -0.697 55.836 56.400 0.221 0.000 0.769 398 E CB 1.688 31.487 29.700 0.166 0.000 1.187 398 E HN 0.637 nan 8.360 nan 0.000 0.416 399 c N 3.963 122.649 118.600 0.143 0.000 2.576 399 c HA 0.610 5.023 4.570 -0.260 0.000 0.401 399 c C -0.276 173.865 174.090 0.085 0.000 1.314 399 c CA -0.132 56.257 56.329 0.100 0.000 1.855 399 c CB -1.457 41.099 42.510 0.076 0.000 2.537 399 c HN 0.724 nan 8.230 nan 0.000 0.578 400 N N 3.747 122.489 118.700 0.070 0.000 2.747 400 N HA 0.207 4.791 4.740 -0.260 0.000 0.262 400 N C 0.621 176.146 175.510 0.025 0.000 1.261 400 N CA -0.316 52.768 53.050 0.056 0.000 0.809 400 N CB 0.880 39.415 38.487 0.080 0.000 1.450 400 N HN 0.730 nan 8.380 nan 0.000 0.560 401 Q N 0.048 119.854 119.800 0.010 0.000 2.135 401 Q HA -0.053 4.131 4.340 -0.260 0.000 0.204 401 Q C 0.060 176.051 176.000 -0.015 0.000 0.981 401 Q CA 1.443 57.238 55.803 -0.014 0.000 0.856 401 Q CB -0.248 28.486 28.738 -0.007 0.000 0.902 401 Q HN 0.737 nan 8.270 nan 0.000 0.425 402 T N -0.813 113.744 114.554 0.005 0.000 3.281 402 T HA 0.714 4.908 4.350 -0.260 0.000 0.359 402 T C -0.287 174.427 174.700 0.023 0.000 1.459 402 T CA -0.384 61.722 62.100 0.010 0.000 1.114 402 T CB 0.747 69.623 68.868 0.013 0.000 1.162 402 T HN 0.182 nan 8.240 nan 0.000 0.665 403 A N 1.984 124.819 122.820 0.024 0.000 2.423 403 A HA 0.973 5.137 4.320 -0.260 0.000 0.304 403 A C 0.713 178.326 177.584 0.049 0.000 1.104 403 A CA -0.656 51.411 52.037 0.050 0.000 0.757 403 A CB 0.936 19.985 19.000 0.082 0.000 1.313 403 A HN 0.866 nan 8.150 nan 0.000 0.423 404 G N 0.176 109.013 108.800 0.062 0.000 2.785 404 G HA2 0.302 4.106 3.960 -0.260 0.000 0.256 404 G HA3 0.302 4.106 3.960 -0.260 0.000 0.256 404 G C 0.073 175.016 174.900 0.072 0.000 1.248 404 G CA 0.362 45.496 45.100 0.058 0.000 0.914 404 G HN 1.180 nan 8.290 nan 0.000 0.580 405 N N 0.628 119.365 118.700 0.063 0.000 2.641 405 N HA -0.188 4.396 4.740 -0.260 0.000 0.267 405 N C -0.039 175.506 175.510 0.060 0.000 1.087 405 N CA 0.997 54.090 53.050 0.073 0.000 0.731 405 N CB -0.919 37.645 38.487 0.129 0.000 0.886 405 N HN 0.772 nan 8.380 nan 0.000 0.547 406 N N -1.289 117.431 118.700 0.034 0.000 2.708 406 N HA -0.294 4.289 4.740 -0.260 0.000 0.251 406 N C 1.329 176.828 175.510 -0.018 0.000 1.017 406 N CA 1.750 54.811 53.050 0.017 0.000 0.742 406 N CB -1.299 37.207 38.487 0.033 0.000 0.943 406 N HN 0.961 nan 8.380 nan 0.000 0.539 407 G N -0.113 108.672 108.800 -0.024 0.000 2.659 407 G HA2 -0.421 3.383 3.960 -0.260 0.000 0.212 407 G HA3 -0.421 3.383 3.960 -0.260 0.000 0.212 407 G C 0.990 175.845 174.900 -0.076 0.000 1.226 407 G CA 0.552 45.599 45.100 -0.088 0.000 0.739 407 G HN 0.443 nan 8.290 nan 0.000 0.528 408 R N 1.005 121.476 120.500 -0.048 0.000 2.196 408 R HA 0.083 4.266 4.340 -0.260 0.000 0.244 408 R C 1.945 178.456 176.300 0.352 0.000 1.121 408 R CA 2.958 59.135 56.100 0.129 0.000 0.930 408 R CB -0.765 29.711 30.300 0.294 0.000 0.890 408 R HN 2.058 nan 8.270 nan 0.000 0.435 409 G N -1.139 107.861 108.800 0.333 0.000 2.512 409 G HA2 0.122 3.925 3.960 -0.260 0.000 0.210 409 G HA3 0.122 3.925 3.960 -0.260 0.000 0.210 409 G C -1.238 173.870 174.900 0.346 0.000 1.295 409 G CA -0.360 44.949 45.100 0.348 0.000 0.934 409 G HN 0.837 nan 8.290 nan 0.000 0.554 410 A N -0.605 122.206 122.820 -0.014 0.000 2.594 410 A HA 0.858 5.022 4.320 -0.260 0.000 0.296 410 A C -3.221 173.823 177.584 -0.899 0.000 1.061 410 A CA -0.301 51.500 52.037 -0.394 0.000 0.689 410 A CB 1.683 20.654 19.000 -0.047 0.000 1.280 410 A HN 0.848 nan 8.150 nan 0.000 0.406 411 P HA 0.439 nan 4.420 nan 0.000 0.275 411 P C -0.801 176.377 177.300 -0.203 0.000 1.228 411 P CA -0.190 62.426 63.100 -0.806 0.000 0.786 411 P CB 1.028 32.210 31.700 -0.863 0.000 0.927 412 V N 3.884 123.802 119.914 0.006 0.000 2.380 412 V HA 0.213 4.177 4.120 -0.260 0.000 0.286 412 V C -0.291 175.885 176.094 0.136 0.000 1.015 412 V CA -0.707 61.643 62.300 0.083 0.000 0.834 412 V CB 0.664 32.499 31.823 0.020 0.000 1.009 412 V HN 0.447 nan 8.190 nan 0.000 0.428 413 F N 5.055 125.018 119.950 0.021 0.000 2.546 413 F HA 0.191 4.561 4.527 -0.261 0.000 0.388 413 F C 1.432 177.082 175.800 -0.251 0.000 1.051 413 F CA 0.776 58.549 58.000 -0.378 0.000 1.130 413 F CB 0.872 39.615 39.000 -0.428 0.000 1.044 413 F HN 0.638 nan 8.300 nan 0.000 0.553 414 T N 2.586 116.605 114.554 -0.891 0.000 3.134 414 T HA 0.588 4.781 4.350 -0.260 0.000 0.260 414 T C 0.428 174.625 174.700 -0.839 0.000 1.027 414 T CA 0.068 61.775 62.100 -0.656 0.000 0.913 414 T CB -0.610 68.072 68.868 -0.311 0.000 1.046 414 T HN 1.313 nan 8.240 nan 0.000 0.553 415 G N 0.786 108.605 108.800 -1.635 0.000 2.335 415 G HA2 0.265 4.069 3.960 -0.260 0.000 0.592 415 G HA3 0.265 4.069 3.960 -0.260 0.000 0.592 415 G C -1.595 173.082 174.900 -0.372 0.000 1.442 415 G CA -0.713 43.858 45.100 -0.881 0.000 0.976 415 G HN 0.549 nan 8.290 nan 0.000 0.652 416 E N -0.772 119.436 120.200 0.013 0.000 2.212 416 E HA 0.701 4.894 4.350 -0.260 0.000 0.268 416 E C -1.000 175.599 176.600 -0.000 0.000 0.902 416 E CA -1.024 55.389 56.400 0.022 0.000 0.779 416 E CB 2.260 31.969 29.700 0.016 0.000 1.172 416 E HN 0.721 nan 8.360 nan 0.000 0.409 417 V N 4.134 124.049 119.914 0.001 0.000 2.443 417 V HA 0.203 4.167 4.120 -0.260 0.000 0.272 417 V C -0.986 175.087 176.094 -0.036 0.000 1.002 417 V CA -0.853 61.461 62.300 0.023 0.000 0.840 417 V CB 1.037 32.928 31.823 0.114 0.000 1.042 417 V HN 0.943 nan 8.190 nan 0.000 0.446 418 D N 2.722 123.103 120.400 -0.033 0.000 2.812 418 D HA -0.209 4.274 4.640 -0.260 0.000 0.237 418 D C 0.902 177.162 176.300 -0.067 0.000 1.162 418 D CA 1.054 55.066 54.000 0.019 0.000 0.740 418 D CB -0.813 40.089 40.800 0.170 0.000 1.000 418 D HN 0.944 nan 8.370 nan 0.000 0.416 419 c N -1.042 117.498 118.600 -0.100 0.000 4.456 419 c HA -0.193 4.221 4.570 -0.260 0.000 0.288 419 c C 0.849 174.949 174.090 0.016 0.000 1.374 419 c CA 1.123 57.439 56.329 -0.022 0.000 1.956 419 c CB -2.347 40.370 42.510 0.344 0.000 1.255 419 c HN 0.603 nan 8.230 nan 0.000 0.788 420 T N 0.013 114.401 114.554 -0.278 0.000 2.809 420 T HA 0.567 4.761 4.350 -0.260 0.000 0.284 420 T C -0.739 173.692 174.700 -0.448 0.000 0.992 420 T CA -0.116 61.887 62.100 -0.161 0.000 0.957 420 T CB 0.740 69.501 68.868 -0.178 0.000 0.942 420 T HN 0.181 nan 8.240 nan 0.000 0.439 421 Y N 2.395 122.635 120.300 -0.100 0.000 2.331 421 Y HA 0.597 4.990 4.550 -0.261 0.000 0.338 421 Y C -0.204 175.486 175.900 -0.349 0.000 0.992 421 Y CA -1.537 56.498 58.100 -0.108 0.000 1.121 421 Y CB 0.590 39.088 38.460 0.063 0.000 1.184 421 Y HN 0.532 nan 8.280 nan 0.000 0.469 422 F N 3.606 123.422 119.950 -0.223 0.000 2.421 422 F HA 0.614 4.985 4.527 -0.260 0.000 0.337 422 F C -0.607 174.867 175.800 -0.543 0.000 1.105 422 F CA -0.750 57.111 58.000 -0.231 0.000 1.049 422 F CB 0.759 39.621 39.000 -0.231 0.000 1.139 422 F HN 0.248 nan 8.300 nan 0.000 0.479 423 F N -0.195 119.799 119.950 0.074 0.000 2.620 423 F HA 0.640 5.010 4.527 -0.261 0.000 0.320 423 F C -0.137 175.656 175.800 -0.011 0.000 1.069 423 F CA -0.961 57.035 58.000 -0.006 0.000 0.953 423 F CB 2.137 41.136 39.000 -0.001 0.000 1.322 423 F HN 0.156 nan 8.300 nan 0.000 0.479 424 T N 0.941 115.590 114.554 0.158 0.000 2.863 424 T HA 0.282 4.476 4.350 -0.260 0.000 0.285 424 T C -1.947 172.808 174.700 0.090 0.000 1.009 424 T CA -0.469 61.683 62.100 0.087 0.000 0.989 424 T CB 1.393 70.292 68.868 0.052 0.000 1.004 424 T HN 0.515 nan 8.240 nan 0.000 0.455 425 W N 3.600 124.792 121.300 -0.180 0.000 2.538 425 W HA 0.343 4.847 4.660 -0.260 0.000 0.291 425 W C -1.565 174.984 176.519 0.051 0.000 1.020 425 W CA -1.337 55.904 57.345 -0.173 0.000 1.375 425 W CB 0.495 29.604 29.460 -0.585 0.000 1.247 425 W HN 0.564 nan 8.180 nan 0.000 0.377 426 D N 2.752 123.404 120.400 0.420 0.000 2.339 426 D HA 0.346 4.830 4.640 -0.260 0.000 0.256 426 D C 0.336 176.870 176.300 0.391 0.000 1.214 426 D CA 1.283 55.480 54.000 0.328 0.000 0.877 426 D CB 1.479 42.394 40.800 0.191 0.000 1.111 426 D HN 0.089 nan 8.370 nan 0.000 0.478 427 T N -0.063 114.668 114.554 0.296 0.000 2.792 427 T HA 0.262 4.456 4.350 -0.260 0.000 0.303 427 T C 0.518 175.234 174.700 0.027 0.000 1.310 427 T CA -0.794 61.409 62.100 0.171 0.000 1.007 427 T CB 1.079 70.048 68.868 0.169 0.000 1.335 427 T HN 0.373 nan 8.240 nan 0.000 0.504 428 K N 0.840 121.159 120.400 -0.136 0.000 2.243 428 K HA 0.055 4.219 4.320 -0.260 0.000 0.201 428 K C 1.235 177.763 176.600 -0.120 0.000 1.051 428 K CA 0.880 57.075 56.287 -0.154 0.000 0.970 428 K CB -0.303 32.056 32.500 -0.235 0.000 0.755 428 K HN 0.696 nan 8.250 nan 0.000 0.465 429 Y N 1.162 121.419 120.300 -0.071 0.000 2.574 429 Y HA -0.018 4.376 4.550 -0.260 0.000 0.294 429 Y C 2.049 177.814 175.900 -0.224 0.000 1.142 429 Y CA 0.057 58.059 58.100 -0.163 0.000 1.314 429 Y CB 0.114 38.434 38.460 -0.233 0.000 0.991 429 Y HN 0.238 nan 8.280 nan 0.000 0.555 430 A N -1.149 121.653 122.820 -0.030 0.000 2.379 430 A HA 0.158 4.322 4.320 -0.260 0.000 0.236 430 A C 0.040 177.624 177.584 0.000 0.000 1.272 430 A CA -0.233 51.775 52.037 -0.049 0.000 0.886 430 A CB -0.739 18.317 19.000 0.093 0.000 0.962 430 A HN 0.321 nan 8.150 nan 0.000 0.504 431 c N 0.914 119.508 118.600 -0.010 0.000 2.256 431 c HA 0.480 4.894 4.570 -0.260 0.000 0.333 431 c C 1.048 175.112 174.090 -0.044 0.000 1.183 431 c CA -0.856 55.470 56.329 -0.005 0.000 1.692 431 c CB -0.739 41.772 42.510 0.001 0.000 2.274 431 c HN 0.392 nan 8.230 nan 0.000 0.509 432 V N 0.000 119.879 119.914 -0.058 0.000 2.409 432 V HA 0.000 3.964 4.120 -0.260 0.000 0.244 432 V CA 0.000 62.229 62.300 -0.118 0.000 1.235 432 V CB 0.000 31.729 31.823 -0.157 0.000 1.184 432 V HN 0.000 nan 8.190 nan 0.000 0.556