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 3hbx_1_B DATA FIRST_RESID 12 DATA SEQUENCE VSVHSTFASR YVRTSLPRFK MPENSIPKEA AYQIINDELM LDGNPRLNLA DATA SEQUENCE SFVTTWMEPE CDKLIMSSIN KNYVDMDEYP VTTELQNRCV NMIAHLFNAP DATA SEQUENCE LEEAETAVGV GTVGSSEAIM LAGLAFKRKW QNKRKAEGKP VDKPNIVTGA DATA SEQUENCE NVQVCWEKFA RYFEVELKEV KLSEGYYVMD PQQAVDMVDE NTICVAAILG DATA SEQUENCE STLNGEFEDV KLLNDLLVEK NKETGWDTPI HVDAASGGFI APFLYPELEW DATA SEQUENCE DFRLPLVKSI NVSGHXYGLV YAGIGWVIWR NKEDLPEELI FHINYLGADQ DATA SEQUENCE PTFTLNFSKG SSQVIAQYYQ LIRLGHEGYR NVMENCRENM IVLREGLEKT DATA SEQUENCE ERFNIVSKDE GVPLVAFSLK DSSCHTEFEI SDMLRRYGWI VPAYTMPPNA DATA SEQUENCE QHITVLRVVI REDFSRTLAE RLVIDIEKVM RELDELP 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.111 176.094 0.028 0.000 1.182 12 V CA 0.000 62.300 62.300 0.000 0.000 1.235 12 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 13 S N 0.711 116.406 115.700 -0.008 0.000 2.843 13 S HA 0.242 4.709 4.470 -0.006 0.000 0.249 13 S C 0.795 175.380 174.600 -0.024 0.000 1.047 13 S CA 0.547 58.766 58.200 0.032 0.000 1.042 13 S CB 0.703 63.925 63.200 0.036 0.000 0.936 13 S HN 1.347 nan 8.310 nan 0.000 0.531 14 V N -1.336 118.490 119.914 -0.147 0.000 3.541 14 V HA 0.322 4.439 4.120 -0.006 0.000 0.267 14 V C 0.451 176.460 176.094 -0.142 0.000 1.213 14 V CA 0.119 62.326 62.300 -0.155 0.000 1.149 14 V CB -1.560 30.147 31.823 -0.192 0.000 0.822 14 V HN 0.557 nan 8.190 nan 0.000 0.462 15 H N 2.379 121.471 119.070 0.036 0.000 2.764 15 H HA 0.478 5.030 4.556 -0.006 0.000 0.341 15 H C 1.066 176.422 175.328 0.047 0.000 1.072 15 H CA 0.621 56.695 56.048 0.043 0.000 1.444 15 H CB 0.798 30.589 29.762 0.047 0.000 1.458 15 H HN 0.580 nan 8.280 nan 0.000 0.572 16 S N 1.250 117.055 115.700 0.175 0.000 2.584 16 S HA -0.065 4.402 4.470 -0.006 0.000 0.270 16 S C 1.766 176.427 174.600 0.102 0.000 1.346 16 S CA -0.205 58.068 58.200 0.122 0.000 1.018 16 S CB 1.107 64.389 63.200 0.136 0.000 0.899 16 S HN 0.887 nan 8.310 nan 0.000 0.542 17 T N -0.623 113.932 114.554 0.002 0.000 2.759 17 T HA -0.147 4.200 4.350 -0.006 0.000 0.269 17 T C 1.025 175.610 174.700 -0.192 0.000 1.042 17 T CA 1.224 63.242 62.100 -0.137 0.000 1.140 17 T CB -0.839 67.823 68.868 -0.343 0.000 0.864 17 T HN 0.573 nan 8.240 nan 0.000 0.455 18 F N 1.255 121.249 119.950 0.072 0.000 2.797 18 F HA 0.613 5.136 4.527 -0.006 0.000 0.302 18 F C 2.359 178.179 175.800 0.033 0.000 1.130 18 F CA -0.268 57.761 58.000 0.048 0.000 1.387 18 F CB -0.201 38.821 39.000 0.036 0.000 1.107 18 F HN 0.330 nan 8.300 nan 0.000 0.577 19 A N -0.870 122.049 122.820 0.166 0.000 2.303 19 A HA 0.196 4.513 4.320 -0.006 0.000 0.217 19 A C 1.355 178.919 177.584 -0.033 0.000 1.205 19 A CA 0.338 52.428 52.037 0.088 0.000 0.875 19 A CB -0.492 18.587 19.000 0.131 0.000 0.910 19 A HN 0.212 nan 8.150 nan 0.000 0.501 20 S N -0.216 115.480 115.700 -0.008 0.000 2.686 20 S HA 0.391 4.857 4.470 -0.006 0.000 0.270 20 S C 0.669 175.177 174.600 -0.152 0.000 1.194 20 S CA -0.194 57.948 58.200 -0.097 0.000 0.990 20 S CB 0.654 63.919 63.200 0.109 0.000 1.029 20 S HN 0.360 nan 8.310 nan 0.000 0.560 21 R N -0.825 119.475 120.500 -0.334 0.000 2.334 21 R HA 0.305 4.642 4.340 -0.006 0.000 0.220 21 R C 0.498 176.605 176.300 -0.321 0.000 0.917 21 R CA 0.407 56.312 56.100 -0.325 0.000 1.073 21 R CB -1.446 28.635 30.300 -0.364 0.000 1.056 21 R HN 0.683 nan 8.270 nan 0.000 0.506 22 Y N 0.217 120.490 120.300 -0.045 0.000 2.475 22 Y HA 0.034 4.580 4.550 -0.006 0.000 0.289 22 Y C 1.913 177.788 175.900 -0.042 0.000 1.121 22 Y CA 0.495 58.569 58.100 -0.043 0.000 1.257 22 Y CB 0.124 38.551 38.460 -0.055 0.000 1.026 22 Y HN 0.067 nan 8.280 nan 0.000 0.555 23 V N -2.248 117.714 119.914 0.081 0.000 3.623 23 V HA 0.130 4.247 4.120 -0.006 0.000 0.271 23 V C 1.567 177.696 176.094 0.060 0.000 1.248 23 V CA 0.626 62.967 62.300 0.069 0.000 1.156 23 V CB -0.270 31.616 31.823 0.105 0.000 0.870 23 V HN 0.219 nan 8.190 nan 0.000 0.453 24 R N 0.284 120.799 120.500 0.024 0.000 2.290 24 R HA 0.218 4.555 4.340 -0.006 0.000 0.197 24 R C 0.213 176.520 176.300 0.012 0.000 0.913 24 R CA 0.504 56.609 56.100 0.009 0.000 1.040 24 R CB 0.334 30.619 30.300 -0.025 0.000 0.992 24 R HN 0.535 nan 8.270 nan 0.000 0.500 25 T N 1.016 115.584 114.554 0.023 0.000 2.824 25 T HA 0.214 4.560 4.350 -0.006 0.000 0.280 25 T C 0.008 174.728 174.700 0.034 0.000 0.995 25 T CA -0.660 61.457 62.100 0.028 0.000 1.009 25 T CB 1.927 70.816 68.868 0.036 0.000 0.955 25 T HN 0.070 nan 8.240 nan 0.000 0.452 26 S N 2.819 118.535 115.700 0.028 0.000 2.592 26 S HA 0.476 4.943 4.470 -0.006 0.000 0.271 26 S C 0.255 174.864 174.600 0.015 0.000 1.326 26 S CA -1.020 57.192 58.200 0.021 0.000 1.024 26 S CB 0.079 63.290 63.200 0.018 0.000 0.921 26 S HN 0.557 nan 8.310 nan 0.000 0.527 27 L N 2.140 123.362 121.223 -0.000 0.000 2.490 27 L HA 0.230 4.566 4.340 -0.006 0.000 0.274 27 L C -1.943 174.913 176.870 -0.024 0.000 1.201 27 L CA -1.479 53.353 54.840 -0.013 0.000 0.869 27 L CB -0.626 41.414 42.059 -0.031 0.000 1.123 27 L HN 0.491 nan 8.230 nan 0.000 0.484 28 P HA 0.073 nan 4.420 nan 0.000 0.265 28 P C -0.051 177.194 177.300 -0.092 0.000 1.193 28 P CA 0.122 63.211 63.100 -0.018 0.000 0.765 28 P CB 0.602 32.303 31.700 0.001 0.000 0.823 29 R N 1.138 121.537 120.500 -0.169 0.000 2.250 29 R HA 0.211 4.547 4.340 -0.006 0.000 0.194 29 R C 0.818 176.730 176.300 -0.646 0.000 0.927 29 R CA 0.681 56.489 56.100 -0.486 0.000 1.052 29 R CB 0.105 29.936 30.300 -0.780 0.000 1.055 29 R HN 0.423 nan 8.270 nan 0.000 0.537 30 F N 0.087 120.037 119.950 0.000 0.000 2.495 30 F HA 0.319 4.843 4.527 -0.006 0.000 0.272 30 F C 0.504 176.304 175.800 -0.000 0.000 0.919 30 F CA -0.034 57.965 58.000 -0.000 0.000 1.178 30 F CB 0.303 39.303 39.000 0.000 0.000 1.030 30 F HN -0.390 nan 8.300 nan 0.000 0.777 31 K N 1.282 121.799 120.400 0.194 0.000 2.138 31 K HA 0.409 4.726 4.320 -0.006 0.000 0.263 31 K C -0.540 176.096 176.600 0.060 0.000 0.965 31 K CA -0.721 55.630 56.287 0.106 0.000 0.868 31 K CB 2.159 34.714 32.500 0.091 0.000 1.083 31 K HN 0.024 nan 8.250 nan 0.000 0.443 32 M N 3.782 123.406 119.600 0.040 0.000 2.219 32 M HA 0.142 4.619 4.480 -0.006 0.000 0.353 32 M C -2.096 174.220 176.300 0.026 0.000 1.304 32 M CA -1.284 54.030 55.300 0.024 0.000 1.115 32 M CB 0.522 33.132 32.600 0.017 0.000 1.664 32 M HN 0.288 nan 8.290 nan 0.000 0.459 33 P HA 0.043 nan 4.420 nan 0.000 0.269 33 P C -0.094 177.219 177.300 0.022 0.000 1.209 33 P CA -0.142 62.974 63.100 0.026 0.000 0.776 33 P CB 0.528 32.242 31.700 0.023 0.000 0.876 34 E N 0.699 120.914 120.200 0.025 0.000 2.112 34 E HA -0.044 4.303 4.350 -0.006 0.000 0.190 34 E C 0.026 176.639 176.600 0.021 0.000 0.979 34 E CA 1.108 57.521 56.400 0.021 0.000 0.814 34 E CB -0.050 29.662 29.700 0.021 0.000 0.762 34 E HN 0.558 nan 8.360 nan 0.000 0.460 35 N N -0.255 118.461 118.700 0.027 0.000 2.404 35 N HA 0.209 4.945 4.740 -0.006 0.000 0.297 35 N C -0.916 174.608 175.510 0.024 0.000 1.163 35 N CA -0.379 52.689 53.050 0.029 0.000 0.864 35 N CB 1.799 40.312 38.487 0.044 0.000 1.247 35 N HN -0.202 nan 8.380 nan 0.000 0.510 36 S N 0.736 116.444 115.700 0.013 0.000 2.593 36 S HA 0.394 4.861 4.470 -0.006 0.000 0.269 36 S C 0.098 174.682 174.600 -0.026 0.000 1.334 36 S CA -0.534 57.660 58.200 -0.011 0.000 1.015 36 S CB 0.093 63.283 63.200 -0.017 0.000 0.912 36 S HN 0.466 nan 8.310 nan 0.000 0.541 37 I N -1.363 119.148 120.570 -0.098 0.000 2.892 37 I HA 0.652 4.819 4.170 -0.006 0.000 0.306 37 I C -2.942 173.002 176.117 -0.288 0.000 1.078 37 I CA -3.067 58.073 61.300 -0.266 0.000 1.032 37 I CB 1.281 39.065 38.000 -0.361 0.000 1.229 37 I HN 0.301 nan 8.210 nan 0.000 0.435 38 P HA 0.089 nan 4.420 nan 0.000 0.265 38 P C 0.147 177.333 177.300 -0.191 0.000 1.187 38 P CA -0.270 62.681 63.100 -0.248 0.000 0.766 38 P CB 0.593 32.136 31.700 -0.262 0.000 0.820 39 K N 3.228 123.560 120.400 -0.113 0.000 2.063 39 K HA -0.200 4.116 4.320 -0.006 0.000 0.208 39 K C 1.282 177.852 176.600 -0.050 0.000 1.048 39 K CA 1.370 57.614 56.287 -0.073 0.000 0.928 39 K CB -0.388 32.076 32.500 -0.060 0.000 0.713 39 K HN 0.442 nan 8.250 nan 0.000 0.442 40 E N 1.746 121.905 120.200 -0.068 0.000 2.118 40 E HA -0.197 4.150 4.350 -0.006 0.000 0.195 40 E C 2.180 178.762 176.600 -0.030 0.000 0.992 40 E CA 1.453 57.830 56.400 -0.038 0.000 0.804 40 E CB -0.414 29.254 29.700 -0.054 0.000 0.741 40 E HN 0.455 nan 8.360 nan 0.000 0.458 41 A N 2.099 124.846 122.820 -0.122 0.000 1.873 41 A HA 0.098 4.414 4.320 -0.006 0.000 0.215 41 A C 2.558 180.067 177.584 -0.125 0.000 1.186 41 A CA 2.090 54.024 52.037 -0.171 0.000 0.616 41 A CB -0.739 18.061 19.000 -0.334 0.000 0.823 41 A HN 0.360 nan 8.150 nan 0.000 0.442 42 A N -1.385 121.368 122.820 -0.112 0.000 1.902 42 A HA -0.132 4.185 4.320 -0.006 0.000 0.217 42 A C 2.148 179.717 177.584 -0.026 0.000 1.181 42 A CA 1.723 53.718 52.037 -0.070 0.000 0.623 42 A CB -0.874 18.088 19.000 -0.062 0.000 0.818 42 A HN 0.769 nan 8.150 nan 0.000 0.443 43 Y N 0.262 120.506 120.300 -0.095 0.000 2.128 43 Y HA -0.268 4.278 4.550 -0.005 0.000 0.284 43 Y C 2.571 178.432 175.900 -0.065 0.000 1.154 43 Y CA 2.539 60.596 58.100 -0.072 0.000 1.149 43 Y CB -0.408 38.013 38.460 -0.066 0.000 0.976 43 Y HN 0.391 nan 8.280 nan 0.000 0.505 44 Q N 0.630 120.403 119.800 -0.045 0.000 2.050 44 Q HA -0.143 4.194 4.340 -0.006 0.000 0.202 44 Q C 2.092 177.998 176.000 -0.156 0.000 0.980 44 Q CA 2.518 58.248 55.803 -0.122 0.000 0.840 44 Q CB -0.503 28.153 28.738 -0.137 0.000 0.898 44 Q HN 0.686 nan 8.270 nan 0.000 0.424 45 I N -0.306 120.187 120.570 -0.129 0.000 2.252 45 I HA -0.235 3.932 4.170 -0.006 0.000 0.245 45 I C 2.098 178.158 176.117 -0.094 0.000 1.102 45 I CA 0.962 62.214 61.300 -0.080 0.000 1.385 45 I CB -0.335 37.631 38.000 -0.057 0.000 1.064 45 I HN 0.214 nan 8.210 nan 0.000 0.414 46 I N 0.950 121.440 120.570 -0.134 0.000 2.252 46 I HA -0.287 3.880 4.170 -0.006 0.000 0.245 46 I C 2.355 178.364 176.117 -0.181 0.000 1.102 46 I CA 1.592 62.809 61.300 -0.138 0.000 1.385 46 I CB -0.486 37.434 38.000 -0.133 0.000 1.064 46 I HN 0.303 nan 8.210 nan 0.000 0.414 47 N N 1.036 119.553 118.700 -0.306 0.000 2.149 47 N HA -0.222 4.514 4.740 -0.006 0.000 0.188 47 N C 1.425 176.836 175.510 -0.165 0.000 1.019 47 N CA 1.676 54.530 53.050 -0.327 0.000 0.857 47 N CB 0.016 38.136 38.487 -0.611 0.000 0.997 47 N HN 0.185 nan 8.380 nan 0.000 0.426 48 D N 0.001 120.335 120.400 -0.109 0.000 2.097 48 D HA -0.138 4.498 4.640 -0.006 0.000 0.197 48 D C 1.591 177.871 176.300 -0.032 0.000 0.984 48 D CA 0.826 54.808 54.000 -0.030 0.000 0.826 48 D CB -0.365 40.460 40.800 0.042 0.000 0.973 48 D HN 0.479 nan 8.370 nan 0.000 0.460 49 E N -0.170 120.004 120.200 -0.043 0.000 2.150 49 E HA -0.132 4.214 4.350 -0.006 0.000 0.193 49 E C 1.657 178.230 176.600 -0.045 0.000 0.985 49 E CA 0.294 56.672 56.400 -0.037 0.000 0.814 49 E CB 0.076 29.751 29.700 -0.040 0.000 0.752 49 E HN 0.022 nan 8.360 nan 0.000 0.466 50 L N 0.578 121.764 121.223 -0.062 0.000 2.353 50 L HA -0.093 4.243 4.340 -0.006 0.000 0.220 50 L C 1.993 178.835 176.870 -0.047 0.000 1.133 50 L CA 1.354 56.158 54.840 -0.060 0.000 0.798 50 L CB -0.493 41.518 42.059 -0.079 0.000 0.922 50 L HN 0.325 nan 8.230 nan 0.000 0.445 51 M N -1.840 117.734 119.600 -0.042 0.000 2.460 51 M HA -0.155 4.322 4.480 -0.006 0.000 0.263 51 M C 1.655 177.939 176.300 -0.027 0.000 1.071 51 M CA 1.118 56.399 55.300 -0.033 0.000 1.096 51 M CB -0.161 32.423 32.600 -0.027 0.000 1.408 51 M HN 0.179 nan 8.290 nan 0.000 0.463 52 L N -0.647 120.560 121.223 -0.026 0.000 2.599 52 L HA 0.011 4.348 4.340 -0.006 0.000 0.230 52 L C 0.191 177.050 176.870 -0.018 0.000 1.141 52 L CA -0.182 54.646 54.840 -0.021 0.000 0.877 52 L CB -0.384 41.664 42.059 -0.018 0.000 1.009 52 L HN 0.094 nan 8.230 nan 0.000 0.447 53 D N 0.392 120.779 120.400 -0.021 0.000 2.357 53 D HA 0.213 4.850 4.640 -0.006 0.000 0.242 53 D C 0.539 176.831 176.300 -0.013 0.000 1.153 53 D CA 0.245 54.235 54.000 -0.017 0.000 0.918 53 D CB 1.134 41.920 40.800 -0.022 0.000 1.181 53 D HN 0.056 nan 8.370 nan 0.000 0.435 54 G N 0.566 109.364 108.800 -0.004 0.000 2.606 54 G HA2 0.048 4.005 3.960 -0.006 0.000 0.252 54 G HA3 0.048 4.005 3.960 -0.006 0.000 0.252 54 G C 0.269 175.167 174.900 -0.003 0.000 1.206 54 G CA -0.391 44.708 45.100 -0.001 0.000 0.861 54 G HN 0.378 nan 8.290 nan 0.000 0.561 55 N N 1.264 119.960 118.700 -0.007 0.000 2.401 55 N HA 0.206 4.943 4.740 -0.006 0.000 0.255 55 N C -1.364 174.160 175.510 0.024 0.000 1.110 55 N CA -2.082 50.967 53.050 -0.001 0.000 0.949 55 N CB 1.661 40.134 38.487 -0.024 0.000 1.110 55 N HN -0.028 nan 8.380 nan 0.000 0.490 56 P HA -0.148 nan 4.420 nan 0.000 0.216 56 P C 1.020 178.369 177.300 0.082 0.000 1.154 56 P CA 1.279 64.412 63.100 0.054 0.000 0.865 56 P CB 0.316 32.051 31.700 0.059 0.000 0.789 57 R N -0.820 119.735 120.500 0.092 0.000 2.193 57 R HA 0.002 4.339 4.340 -0.006 0.000 0.229 57 R C 1.909 178.296 176.300 0.144 0.000 1.110 57 R CA 0.946 57.119 56.100 0.121 0.000 0.988 57 R CB -1.052 29.310 30.300 0.104 0.000 0.871 57 R HN 0.356 nan 8.270 nan 0.000 0.458 58 L N 0.630 121.913 121.223 0.100 0.000 2.640 58 L HA 0.135 4.472 4.340 -0.006 0.000 0.230 58 L C 0.555 177.536 176.870 0.186 0.000 1.123 58 L CA -0.296 54.627 54.840 0.138 0.000 0.900 58 L CB -0.139 41.886 42.059 -0.057 0.000 1.146 58 L HN -0.049 nan 8.230 nan 0.000 0.484 59 N N 1.569 120.339 118.700 0.117 0.000 2.466 59 N HA 0.072 4.809 4.740 -0.006 0.000 0.263 59 N C 0.561 176.099 175.510 0.047 0.000 1.178 59 N CA 0.206 53.305 53.050 0.082 0.000 0.983 59 N CB 0.459 38.976 38.487 0.050 0.000 1.331 59 N HN 0.223 nan 8.380 nan 0.000 0.500 60 L N 1.723 122.974 121.223 0.046 0.000 2.612 60 L HA 0.178 4.515 4.340 -0.006 0.000 0.230 60 L C 1.724 178.516 176.870 -0.129 0.000 1.140 60 L CA 0.059 54.855 54.840 -0.073 0.000 0.896 60 L CB -0.166 41.839 42.059 -0.091 0.000 1.065 60 L HN 0.486 nan 8.230 nan 0.000 0.447 61 A N -0.808 121.971 122.820 -0.069 0.000 2.021 61 A HA 0.006 4.323 4.320 -0.006 0.000 0.216 61 A C 1.412 178.929 177.584 -0.111 0.000 1.163 61 A CA 0.401 52.396 52.037 -0.071 0.000 0.676 61 A CB 0.066 19.065 19.000 -0.001 0.000 0.818 61 A HN 0.289 nan 8.150 nan 0.000 0.453 62 S N -1.906 113.735 115.700 -0.097 0.000 2.585 62 S HA 0.532 4.998 4.470 -0.006 0.000 0.277 62 S C 0.106 174.619 174.600 -0.144 0.000 1.241 62 S CA -0.566 57.615 58.200 -0.031 0.000 1.041 62 S CB 0.303 63.513 63.200 0.017 0.000 0.987 62 S HN 0.245 nan 8.310 nan 0.000 0.512 63 F N 2.318 122.269 119.950 0.002 0.000 2.749 63 F HA 0.297 4.820 4.527 -0.006 0.000 0.300 63 F C 0.678 176.438 175.800 -0.067 0.000 1.103 63 F CA -0.130 57.861 58.000 -0.015 0.000 1.342 63 F CB 0.207 39.254 39.000 0.079 0.000 1.098 63 F HN 0.235 nan 8.300 nan 0.000 0.586 64 V N 0.894 120.889 119.914 0.135 0.000 2.530 64 V HA 0.073 4.189 4.120 -0.006 0.000 0.282 64 V C 0.695 176.814 176.094 0.041 0.000 1.048 64 V CA -0.590 61.763 62.300 0.089 0.000 0.997 64 V CB 0.854 32.687 31.823 0.016 0.000 0.987 64 V HN 0.054 nan 8.190 nan 0.000 0.477 65 T N 4.032 118.612 114.554 0.044 0.000 2.934 65 T HA 0.115 4.461 4.350 -0.006 0.000 0.306 65 T C 1.045 175.820 174.700 0.125 0.000 1.042 65 T CA 0.732 62.852 62.100 0.034 0.000 1.145 65 T CB 0.473 69.330 68.868 -0.017 0.000 0.982 65 T HN 1.041 nan 8.240 nan 0.000 0.544 66 T N -0.623 114.033 114.554 0.169 0.000 3.091 66 T HA 0.307 4.654 4.350 -0.006 0.000 0.277 66 T C -0.465 174.481 174.700 0.410 0.000 0.996 66 T CA -0.758 61.502 62.100 0.266 0.000 0.897 66 T CB -0.077 68.903 68.868 0.187 0.000 1.109 66 T HN 0.680 nan 8.240 nan 0.000 0.534 67 W N 1.198 122.550 121.300 0.086 0.000 3.425 67 W HA 0.682 5.338 4.660 -0.006 0.000 0.318 67 W C -2.142 174.267 176.519 -0.184 0.000 1.201 67 W CA -0.926 56.455 57.345 0.059 0.000 1.212 67 W CB 1.455 30.939 29.460 0.039 0.000 1.355 67 W HN -0.033 nan 8.180 nan 0.000 0.515 68 M N 3.249 122.184 119.600 -1.107 0.000 2.658 68 M HA 0.318 4.795 4.480 -0.006 0.000 0.295 68 M C -0.323 174.939 176.300 -1.730 0.000 1.248 68 M CA -1.087 53.469 55.300 -1.240 0.000 0.843 68 M CB 2.433 34.459 32.600 -0.956 0.000 1.749 68 M HN 0.390 nan 8.290 nan 0.000 0.464 69 E N 1.512 121.054 120.200 -1.097 0.000 2.413 69 E HA 0.010 4.357 4.350 -0.006 0.000 0.263 69 E C -1.755 174.599 176.600 -0.410 0.000 1.015 69 E CA -1.323 54.713 56.400 -0.606 0.000 0.916 69 E CB 0.458 30.079 29.700 -0.132 0.000 0.947 69 E HN 0.276 nan 8.360 nan 0.000 0.440 70 P HA -0.195 nan 4.420 nan 0.000 0.216 70 P C 0.588 177.798 177.300 -0.151 0.000 1.150 70 P CA 1.248 64.260 63.100 -0.147 0.000 0.843 70 P CB 0.275 31.945 31.700 -0.049 0.000 0.787 71 E N -1.485 118.630 120.200 -0.142 0.000 2.160 71 E HA -0.167 4.179 4.350 -0.006 0.000 0.195 71 E C 2.052 178.442 176.600 -0.350 0.000 0.991 71 E CA 0.930 57.233 56.400 -0.162 0.000 0.810 71 E CB -1.287 28.382 29.700 -0.053 0.000 0.742 71 E HN 0.222 nan 8.360 nan 0.000 0.466 72 C N 0.624 119.621 119.300 -0.505 0.000 2.464 72 C HA -0.056 4.400 4.460 -0.006 0.000 0.278 72 C C 1.782 176.593 174.990 -0.297 0.000 1.375 72 C CA 0.397 59.035 59.018 -0.633 0.000 1.761 72 C CB -0.749 26.579 27.740 -0.687 0.000 1.944 72 C HN 0.370 nan 8.230 nan 0.000 0.509 73 D N 0.736 121.014 120.400 -0.203 0.000 2.149 73 D HA -0.124 4.512 4.640 -0.006 0.000 0.198 73 D C 2.266 178.505 176.300 -0.102 0.000 0.990 73 D CA 1.169 55.109 54.000 -0.099 0.000 0.839 73 D CB -0.273 40.470 40.800 -0.094 0.000 0.948 73 D HN 0.549 nan 8.370 nan 0.000 0.460 74 K N 0.077 120.404 120.400 -0.121 0.000 2.026 74 K HA -0.053 4.264 4.320 -0.006 0.000 0.208 74 K C 2.315 178.862 176.600 -0.089 0.000 1.048 74 K CA 0.554 56.785 56.287 -0.093 0.000 0.929 74 K CB -0.234 32.216 32.500 -0.083 0.000 0.713 74 K HN 0.141 nan 8.250 nan 0.000 0.439 75 L N 0.990 122.141 121.223 -0.121 0.000 2.013 75 L HA -0.250 4.086 4.340 -0.006 0.000 0.212 75 L C 2.413 179.245 176.870 -0.064 0.000 1.073 75 L CA 1.314 56.100 54.840 -0.090 0.000 0.753 75 L CB -0.510 41.475 42.059 -0.123 0.000 0.890 75 L HN 0.227 nan 8.230 nan 0.000 0.432 76 I N -0.691 119.839 120.570 -0.067 0.000 2.127 76 I HA -0.385 3.781 4.170 -0.006 0.000 0.241 76 I C 2.665 178.754 176.117 -0.046 0.000 1.075 76 I CA 1.741 63.020 61.300 -0.037 0.000 1.334 76 I CB -0.219 37.774 38.000 -0.011 0.000 1.040 76 I HN 0.342 nan 8.210 nan 0.000 0.405 77 M N 0.231 119.798 119.600 -0.056 0.000 2.213 77 M HA -0.181 4.296 4.480 -0.006 0.000 0.263 77 M C 2.200 178.470 176.300 -0.051 0.000 1.062 77 M CA 1.681 56.948 55.300 -0.054 0.000 1.105 77 M CB 0.006 32.573 32.600 -0.056 0.000 1.385 77 M HN 0.061 nan 8.290 nan 0.000 0.417 78 S N -0.016 115.653 115.700 -0.052 0.000 2.507 78 S HA -0.035 4.432 4.470 -0.006 0.000 0.235 78 S C 1.277 175.840 174.600 -0.062 0.000 0.988 78 S CA 1.131 59.301 58.200 -0.050 0.000 0.944 78 S CB -0.238 62.936 63.200 -0.044 0.000 0.762 78 S HN 0.732 nan 8.310 nan 0.000 0.526 79 S N 0.030 115.691 115.700 -0.064 0.000 3.031 79 S HA 0.174 4.640 4.470 -0.006 0.000 0.253 79 S C 0.975 175.530 174.600 -0.076 0.000 0.996 79 S CA -0.495 57.653 58.200 -0.087 0.000 1.098 79 S CB -0.630 62.520 63.200 -0.083 0.000 1.042 79 S HN 0.334 nan 8.310 nan 0.000 0.593 80 I N 1.171 121.707 120.570 -0.058 0.000 2.756 80 I HA 0.065 4.231 4.170 -0.006 0.000 0.262 80 I C 1.603 177.694 176.117 -0.043 0.000 1.225 80 I CA 0.801 62.074 61.300 -0.045 0.000 1.472 80 I CB -1.052 36.924 38.000 -0.040 0.000 1.094 80 I HN 0.441 nan 8.210 nan 0.000 0.454 81 N N 1.122 119.787 118.700 -0.058 0.000 2.280 81 N HA -0.005 4.731 4.740 -0.006 0.000 0.192 81 N C 0.206 175.669 175.510 -0.078 0.000 1.109 81 N CA 0.084 53.106 53.050 -0.047 0.000 0.855 81 N CB -0.212 38.255 38.487 -0.033 0.000 0.974 81 N HN 0.352 nan 8.380 nan 0.000 0.482 82 K N 1.546 121.849 120.400 -0.162 0.000 2.250 82 K HA 0.089 4.405 4.320 -0.006 0.000 0.285 82 K C -0.451 176.087 176.600 -0.103 0.000 1.097 82 K CA -0.510 55.577 56.287 -0.333 0.000 0.913 82 K CB 0.287 32.467 32.500 -0.534 0.000 1.179 82 K HN 0.067 nan 8.250 nan 0.000 0.462 83 N N 2.928 121.668 118.700 0.067 0.000 2.431 83 N HA -0.109 4.628 4.740 -0.006 0.000 0.265 83 N C 0.649 176.253 175.510 0.156 0.000 1.184 83 N CA 0.266 53.385 53.050 0.116 0.000 0.943 83 N CB 0.312 38.864 38.487 0.109 0.000 1.080 83 N HN 0.474 nan 8.380 nan 0.000 0.477 84 Y N 4.034 124.336 120.300 0.003 0.000 2.207 84 Y HA -0.179 4.368 4.550 -0.005 0.000 0.287 84 Y C 1.926 177.807 175.900 -0.031 0.000 1.156 84 Y CA 1.608 59.711 58.100 0.004 0.000 1.182 84 Y CB -0.160 38.279 38.460 -0.036 0.000 0.979 84 Y HN 0.437 nan 8.280 nan 0.000 0.521 85 V N 0.851 120.670 119.914 -0.159 0.000 3.026 85 V HA -0.175 3.941 4.120 -0.006 0.000 0.265 85 V C 0.020 175.877 176.094 -0.395 0.000 1.121 85 V CA 1.587 63.653 62.300 -0.390 0.000 1.142 85 V CB -0.736 30.627 31.823 -0.767 0.000 0.730 85 V HN 0.312 nan 8.190 nan 0.000 0.503 86 D N 0.392 120.625 120.400 -0.277 0.000 2.608 86 D HA 0.066 4.703 4.640 -0.006 0.000 0.224 86 D C 1.143 177.236 176.300 -0.345 0.000 1.123 86 D CA 0.192 54.002 54.000 -0.316 0.000 1.030 86 D CB 0.574 41.148 40.800 -0.377 0.000 1.093 86 D HN 0.430 nan 8.370 nan 0.000 0.497 87 M N 0.482 119.899 119.600 -0.305 0.000 2.080 87 M HA -0.245 4.232 4.480 -0.006 0.000 0.260 87 M C 1.471 177.651 176.300 -0.200 0.000 1.068 87 M CA 1.753 56.905 55.300 -0.247 0.000 1.109 87 M CB 0.161 32.651 32.600 -0.185 0.000 1.342 87 M HN 0.024 nan 8.290 nan 0.000 0.405 88 D N -0.279 119.999 120.400 -0.204 0.000 2.117 88 D HA -0.195 4.442 4.640 -0.006 0.000 0.197 88 D C 1.621 177.787 176.300 -0.223 0.000 0.987 88 D CA 1.789 55.686 54.000 -0.172 0.000 0.829 88 D CB 0.057 40.767 40.800 -0.151 0.000 0.961 88 D HN 0.472 nan 8.370 nan 0.000 0.460 89 E N -1.145 118.820 120.200 -0.391 0.000 2.107 89 E HA -0.071 4.275 4.350 -0.006 0.000 0.191 89 E C -0.009 176.286 176.600 -0.508 0.000 0.982 89 E CA 0.823 56.882 56.400 -0.569 0.000 0.809 89 E CB -0.056 29.065 29.700 -0.966 0.000 0.756 89 E HN 0.456 nan 8.360 nan 0.000 0.459 90 Y N -0.870 119.373 120.300 -0.096 0.000 2.837 90 Y HA 0.319 4.866 4.550 -0.006 0.000 0.356 90 Y C -2.035 173.808 175.900 -0.095 0.000 1.035 90 Y CA -3.248 54.800 58.100 -0.087 0.000 1.165 90 Y CB 0.780 39.183 38.460 -0.094 0.000 1.147 90 Y HN 0.012 nan 8.280 nan 0.000 0.628 91 P HA -0.161 nan 4.420 nan 0.000 0.216 91 P C 1.635 178.943 177.300 0.014 0.000 1.153 91 P CA 1.228 64.329 63.100 0.001 0.000 0.848 91 P CB 0.506 32.205 31.700 -0.003 0.000 0.787 92 V N -0.598 119.333 119.914 0.030 0.000 2.358 92 V HA -0.210 3.907 4.120 -0.006 0.000 0.246 92 V C 2.339 178.437 176.094 0.008 0.000 1.047 92 V CA 2.410 64.715 62.300 0.009 0.000 1.035 92 V CB -1.977 29.852 31.823 0.010 0.000 0.658 92 V HN 0.163 nan 8.190 nan 0.000 0.452 93 T N -0.071 114.508 114.554 0.041 0.000 2.720 93 T HA -0.221 4.126 4.350 -0.006 0.000 0.268 93 T C 1.978 176.751 174.700 0.121 0.000 1.037 93 T CA 2.263 64.407 62.100 0.074 0.000 1.144 93 T CB -0.393 68.523 68.868 0.080 0.000 0.864 93 T HN 0.558 nan 8.240 nan 0.000 0.444 94 T N 1.815 116.391 114.554 0.036 0.000 2.821 94 T HA -0.060 4.287 4.350 -0.006 0.000 0.267 94 T C 1.946 176.705 174.700 0.098 0.000 1.046 94 T CA 1.023 63.150 62.100 0.045 0.000 1.139 94 T CB -0.200 68.631 68.868 -0.063 0.000 0.871 94 T HN 0.531 nan 8.240 nan 0.000 0.454 95 E N 0.861 121.083 120.200 0.036 0.000 2.077 95 E HA -0.055 4.292 4.350 -0.006 0.000 0.193 95 E C 2.253 178.835 176.600 -0.031 0.000 0.989 95 E CA 0.835 57.240 56.400 0.009 0.000 0.800 95 E CB -0.292 29.395 29.700 -0.022 0.000 0.746 95 E HN 0.428 nan 8.360 nan 0.000 0.452 96 L N 1.073 122.236 121.223 -0.099 0.000 2.079 96 L HA -0.231 4.106 4.340 -0.006 0.000 0.210 96 L C 2.822 179.702 176.870 0.018 0.000 1.081 96 L CA 1.083 55.767 54.840 -0.261 0.000 0.752 96 L CB -0.553 41.332 42.059 -0.290 0.000 0.896 96 L HN 0.229 nan 8.230 nan 0.000 0.433 97 Q N 0.545 120.459 119.800 0.189 0.000 2.084 97 Q HA -0.192 4.145 4.340 -0.006 0.000 0.202 97 Q C 1.912 178.086 176.000 0.289 0.000 0.978 97 Q CA 1.513 57.526 55.803 0.352 0.000 0.844 97 Q CB -0.019 28.973 28.738 0.422 0.000 0.898 97 Q HN 0.562 nan 8.270 nan 0.000 0.426 98 N N 0.701 119.517 118.700 0.193 0.000 2.120 98 N HA -0.139 4.597 4.740 -0.006 0.000 0.188 98 N C 1.840 177.409 175.510 0.099 0.000 1.024 98 N CA 1.129 54.268 53.050 0.148 0.000 0.852 98 N CB -0.361 38.193 38.487 0.111 0.000 1.003 98 N HN 0.263 nan 8.380 nan 0.000 0.424 99 R N 0.194 120.737 120.500 0.072 0.000 2.096 99 R HA 0.015 4.352 4.340 -0.006 0.000 0.235 99 R C 2.368 178.714 176.300 0.077 0.000 1.127 99 R CA 1.105 57.261 56.100 0.093 0.000 0.968 99 R CB -0.542 29.831 30.300 0.121 0.000 0.861 99 R HN 0.249 nan 8.270 nan 0.000 0.440 100 C N 0.057 119.380 119.300 0.038 0.000 2.429 100 C HA -0.066 4.390 4.460 -0.006 0.000 0.277 100 C C 2.729 177.464 174.990 -0.425 0.000 1.262 100 C CA 0.454 59.331 59.018 -0.235 0.000 1.733 100 C CB -0.628 26.852 27.740 -0.434 0.000 2.010 100 C HN 0.298 nan 8.230 nan 0.000 0.483 101 V N 1.992 121.771 119.914 -0.226 0.000 2.287 101 V HA -0.228 3.888 4.120 -0.006 0.000 0.248 101 V C 2.205 178.257 176.094 -0.070 0.000 1.053 101 V CA 2.205 64.447 62.300 -0.097 0.000 1.027 101 V CB -0.723 31.179 31.823 0.131 0.000 0.646 101 V HN 0.529 nan 8.190 nan 0.000 0.447 102 N N -0.011 118.687 118.700 -0.002 0.000 2.069 102 N HA -0.154 4.582 4.740 -0.006 0.000 0.191 102 N C 1.809 177.368 175.510 0.082 0.000 1.031 102 N CA 1.779 54.868 53.050 0.065 0.000 0.852 102 N CB -0.419 38.137 38.487 0.114 0.000 1.018 102 N HN 0.421 nan 8.380 nan 0.000 0.423 103 M N 0.097 119.689 119.600 -0.013 0.000 2.175 103 M HA -0.035 4.442 4.480 -0.006 0.000 0.264 103 M C 1.945 178.132 176.300 -0.188 0.000 1.063 103 M CA 1.159 56.425 55.300 -0.058 0.000 1.119 103 M CB -0.264 32.282 32.600 -0.090 0.000 1.377 103 M HN 0.070 nan 8.290 nan 0.000 0.415 104 I N 0.022 120.387 120.570 -0.342 0.000 2.353 104 I HA -0.198 3.968 4.170 -0.006 0.000 0.248 104 I C 2.725 178.484 176.117 -0.597 0.000 1.119 104 I CA 0.900 61.830 61.300 -0.617 0.000 1.417 104 I CB -0.540 37.041 38.000 -0.699 0.000 1.078 104 I HN 0.226 nan 8.210 nan 0.000 0.421 105 A N 0.478 123.141 122.820 -0.262 0.000 1.877 105 A HA -0.274 4.043 4.320 -0.006 0.000 0.216 105 A C 2.073 179.585 177.584 -0.119 0.000 1.186 105 A CA 1.900 53.869 52.037 -0.113 0.000 0.620 105 A CB -1.088 17.849 19.000 -0.106 0.000 0.822 105 A HN 0.417 nan 8.150 nan 0.000 0.443 106 H N -1.417 117.592 119.070 -0.101 0.000 2.387 106 H HA -0.065 4.488 4.556 -0.006 0.000 0.299 106 H C 1.863 177.140 175.328 -0.086 0.000 1.090 106 H CA 1.467 57.478 56.048 -0.062 0.000 1.332 106 H CB -0.101 29.632 29.762 -0.048 0.000 1.386 106 H HN 0.387 nan 8.280 nan 0.000 0.516 107 L N -0.297 120.863 121.223 -0.104 0.000 2.127 107 L HA -0.149 4.188 4.340 -0.006 0.000 0.211 107 L C 0.726 177.539 176.870 -0.095 0.000 1.089 107 L CA 1.495 56.211 54.840 -0.207 0.000 0.757 107 L CB -0.325 41.435 42.059 -0.499 0.000 0.899 107 L HN 0.174 nan 8.230 nan 0.000 0.434 108 F N 0.286 120.157 119.950 -0.132 0.000 2.660 108 F HA 0.256 4.779 4.527 -0.006 0.000 0.302 108 F C 1.050 176.751 175.800 -0.165 0.000 1.103 108 F CA -0.841 56.994 58.000 -0.276 0.000 1.340 108 F CB -1.159 37.645 39.000 -0.326 0.000 1.048 108 F HN 0.152 nan 8.300 nan 0.000 0.551 109 N N 0.070 118.822 118.700 0.087 0.000 2.754 109 N HA -0.184 4.552 4.740 -0.006 0.000 0.248 109 N C 0.346 175.921 175.510 0.108 0.000 1.093 109 N CA 0.711 53.793 53.050 0.053 0.000 0.699 109 N CB -1.165 37.305 38.487 -0.028 0.000 1.016 109 N HN 0.287 nan 8.380 nan 0.000 0.552 110 A N 0.541 123.432 122.820 0.119 0.000 2.466 110 A HA 0.327 4.644 4.320 -0.006 0.000 0.238 110 A C -1.677 175.791 177.584 -0.194 0.000 1.074 110 A CA -0.524 51.426 52.037 -0.144 0.000 0.774 110 A CB 0.056 18.868 19.000 -0.315 0.000 1.015 110 A HN -0.012 nan 8.150 nan 0.000 0.498 111 P HA 0.304 nan 4.420 nan 0.000 0.256 111 P C -1.144 176.065 177.300 -0.152 0.000 1.688 111 P CA 0.611 63.624 63.100 -0.145 0.000 1.162 111 P CB -0.207 31.415 31.700 -0.131 0.000 1.870 112 L N 1.532 122.665 121.223 -0.151 0.000 2.385 112 L HA 0.409 4.746 4.340 -0.006 0.000 0.273 112 L C 0.759 177.619 176.870 -0.017 0.000 0.990 112 L CA -0.910 53.850 54.840 -0.134 0.000 0.821 112 L CB 2.474 44.339 42.059 -0.324 0.000 1.279 112 L HN 0.197 nan 8.230 nan 0.000 0.412 113 E N 2.282 122.485 120.200 0.005 0.000 2.374 113 E HA 0.079 4.425 4.350 -0.006 0.000 0.260 113 E C -0.403 176.244 176.600 0.079 0.000 1.101 113 E CA -0.728 55.693 56.400 0.035 0.000 0.907 113 E CB 0.863 30.573 29.700 0.017 0.000 1.014 113 E HN 0.382 nan 8.360 nan 0.000 0.427 114 E N 1.366 121.607 120.200 0.069 0.000 2.558 114 E HA -0.017 4.329 4.350 -0.006 0.000 0.255 114 E C 0.131 176.765 176.600 0.057 0.000 0.968 114 E CA 1.076 57.515 56.400 0.065 0.000 0.939 114 E CB 0.770 30.489 29.700 0.032 0.000 0.921 114 E HN 0.714 nan 8.360 nan 0.000 0.477 115 A N 3.638 126.498 122.820 0.067 0.000 2.952 115 A HA -0.274 4.043 4.320 -0.006 0.000 0.252 115 A C 0.564 178.186 177.584 0.062 0.000 1.323 115 A CA 1.480 53.551 52.037 0.056 0.000 0.957 115 A CB -1.797 17.223 19.000 0.033 0.000 1.130 115 A HN 0.612 nan 8.150 nan 0.000 0.799 116 E N 0.598 120.844 120.200 0.076 0.000 2.331 116 E HA 0.447 4.794 4.350 -0.006 0.000 0.272 116 E C 0.035 176.670 176.600 0.057 0.000 1.036 116 E CA 0.160 56.590 56.400 0.050 0.000 0.864 116 E CB 0.551 30.266 29.700 0.025 0.000 1.035 116 E HN 0.380 nan 8.360 nan 0.000 0.408 117 T N 2.918 117.497 114.554 0.041 0.000 2.794 117 T HA 0.356 4.702 4.350 -0.006 0.000 0.296 117 T C -0.069 174.649 174.700 0.031 0.000 0.949 117 T CA -0.355 61.773 62.100 0.048 0.000 1.101 117 T CB 1.057 69.955 68.868 0.049 0.000 0.905 117 T HN 0.565 nan 8.240 nan 0.000 0.516 118 A N 3.405 126.244 122.820 0.033 0.000 2.346 118 A HA 0.529 4.846 4.320 -0.006 0.000 0.252 118 A C 0.080 177.706 177.584 0.071 0.000 1.089 118 A CA -0.545 51.498 52.037 0.012 0.000 0.797 118 A CB 0.364 19.358 19.000 -0.009 0.000 1.047 118 A HN 0.664 nan 8.150 nan 0.000 0.494 119 V N 1.431 121.402 119.914 0.094 0.000 2.333 119 V HA 0.681 4.797 4.120 -0.006 0.000 0.274 119 V C 0.672 176.997 176.094 0.385 0.000 1.028 119 V CA 0.764 63.181 62.300 0.195 0.000 0.851 119 V CB 0.224 32.139 31.823 0.153 0.000 1.000 119 V HN 1.484 nan 8.190 nan 0.000 0.456 120 G N 3.413 112.477 108.800 0.441 0.000 2.338 120 G HA2 0.614 4.571 3.960 -0.006 0.000 0.295 120 G HA3 0.614 4.571 3.960 -0.006 0.000 0.295 120 G C -1.496 173.690 174.900 0.475 0.000 1.461 120 G CA 0.102 45.521 45.100 0.532 0.000 0.817 120 G HN 1.222 nan 8.290 nan 0.000 0.556 121 V N -2.112 118.078 119.914 0.460 0.000 3.049 121 V HA 0.979 5.096 4.120 -0.006 0.000 0.309 121 V C 0.451 176.710 176.094 0.276 0.000 1.148 121 V CA -0.254 62.265 62.300 0.366 0.000 0.990 121 V CB 1.570 33.584 31.823 0.318 0.000 1.039 121 V HN 1.904 nan 8.190 nan 0.000 0.430 122 G N 1.614 110.468 108.800 0.089 0.000 2.415 122 G HA2 0.620 4.577 3.960 -0.006 0.000 0.269 122 G HA3 0.620 4.577 3.960 -0.006 0.000 0.269 122 G C 0.003 174.631 174.900 -0.454 0.000 1.209 122 G CA 0.390 45.144 45.100 -0.576 0.000 0.835 122 G HN 1.510 nan 8.290 nan 0.000 0.534 123 T N -1.559 112.669 114.554 -0.544 0.000 2.831 123 T HA 0.389 4.735 4.350 -0.006 0.000 0.287 123 T C 1.125 175.628 174.700 -0.328 0.000 1.070 123 T CA -0.474 61.425 62.100 -0.335 0.000 1.010 123 T CB 1.393 70.125 68.868 -0.226 0.000 1.264 123 T HN 0.146 nan 8.240 nan 0.000 0.532 124 V N 0.354 120.156 119.914 -0.187 0.000 2.515 124 V HA 0.351 4.467 4.120 -0.006 0.000 0.250 124 V C 1.471 177.546 176.094 -0.033 0.000 1.058 124 V CA 2.082 64.320 62.300 -0.103 0.000 1.064 124 V CB -0.724 31.073 31.823 -0.042 0.000 0.675 124 V HN 1.261 nan 8.190 nan 0.000 0.461 125 G N -2.552 106.209 108.800 -0.065 0.000 2.489 125 G HA2 0.319 4.275 3.960 -0.006 0.000 0.305 125 G HA3 0.319 4.275 3.960 -0.006 0.000 0.305 125 G C 0.232 175.082 174.900 -0.083 0.000 1.311 125 G CA 0.456 45.538 45.100 -0.029 0.000 0.813 125 G HN -0.190 nan 8.290 nan 0.000 0.480 126 S N -0.502 115.166 115.700 -0.052 0.000 2.423 126 S HA -0.088 4.378 4.470 -0.006 0.000 0.231 126 S C 2.567 177.105 174.600 -0.103 0.000 1.014 126 S CA 1.789 59.955 58.200 -0.057 0.000 0.965 126 S CB -0.211 62.980 63.200 -0.014 0.000 0.785 126 S HN 0.692 nan 8.310 nan 0.000 0.495 127 S N 1.430 117.088 115.700 -0.069 0.000 2.359 127 S HA -0.218 4.248 4.470 -0.006 0.000 0.223 127 S C 1.949 176.480 174.600 -0.115 0.000 1.039 127 S CA 1.815 59.958 58.200 -0.095 0.000 1.042 127 S CB -0.404 62.782 63.200 -0.022 0.000 0.915 127 S HN 0.684 nan 8.310 nan 0.000 0.439 128 E N 0.090 120.242 120.200 -0.080 0.000 2.150 128 E HA -0.061 4.285 4.350 -0.006 0.000 0.193 128 E C 2.075 178.587 176.600 -0.147 0.000 0.985 128 E CA 0.886 57.235 56.400 -0.086 0.000 0.814 128 E CB -0.386 29.269 29.700 -0.076 0.000 0.752 128 E HN 0.596 nan 8.360 nan 0.000 0.466 129 A N 1.166 123.893 122.820 -0.155 0.000 1.902 129 A HA -0.140 4.176 4.320 -0.006 0.000 0.217 129 A C 2.141 179.585 177.584 -0.235 0.000 1.181 129 A CA 1.152 53.092 52.037 -0.161 0.000 0.623 129 A CB -0.539 18.397 19.000 -0.106 0.000 0.818 129 A HN 0.334 nan 8.150 nan 0.000 0.443 130 I N -0.846 119.524 120.570 -0.333 0.000 2.226 130 I HA -0.282 3.885 4.170 -0.006 0.000 0.245 130 I C 2.630 178.320 176.117 -0.711 0.000 1.100 130 I CA 1.473 62.383 61.300 -0.650 0.000 1.374 130 I CB -0.242 37.166 38.000 -0.987 0.000 1.057 130 I HN 0.344 nan 8.210 nan 0.000 0.413 131 M N -0.211 119.123 119.600 -0.443 0.000 2.319 131 M HA -0.133 4.344 4.480 -0.006 0.000 0.265 131 M C 2.198 178.338 176.300 -0.266 0.000 1.068 131 M CA 1.469 56.581 55.300 -0.313 0.000 1.118 131 M CB -0.127 32.498 32.600 0.042 0.000 1.395 131 M HN 0.234 nan 8.290 nan 0.000 0.435 132 L N -0.423 120.687 121.223 -0.188 0.000 2.072 132 L HA -0.084 4.252 4.340 -0.006 0.000 0.205 132 L C 2.857 179.874 176.870 0.245 0.000 1.079 132 L CA 0.965 55.786 54.840 -0.031 0.000 0.752 132 L CB -0.868 41.056 42.059 -0.226 0.000 0.906 132 L HN 0.264 nan 8.230 nan 0.000 0.436 133 A N 0.527 123.351 122.820 0.008 0.000 1.902 133 A HA -0.134 4.182 4.320 -0.006 0.000 0.217 133 A C 2.397 179.924 177.584 -0.095 0.000 1.181 133 A CA 1.808 53.815 52.037 -0.050 0.000 0.623 133 A CB -1.272 17.495 19.000 -0.387 0.000 0.818 133 A HN 0.435 nan 8.150 nan 0.000 0.443 134 G N -0.309 108.280 108.800 -0.352 0.000 2.421 134 G HA2 -0.176 3.781 3.960 -0.006 0.000 0.216 134 G HA3 -0.176 3.781 3.960 -0.006 0.000 0.216 134 G C 1.585 176.526 174.900 0.068 0.000 1.171 134 G CA 0.997 45.802 45.100 -0.491 0.000 0.775 134 G HN 0.416 nan 8.290 nan 0.000 0.543 135 L N 0.646 121.911 121.223 0.070 0.000 2.012 135 L HA -0.139 4.198 4.340 -0.006 0.000 0.210 135 L C 3.435 180.417 176.870 0.187 0.000 1.073 135 L CA 1.220 56.165 54.840 0.174 0.000 0.748 135 L CB -0.332 41.834 42.059 0.179 0.000 0.891 135 L HN 0.329 nan 8.230 nan 0.000 0.431 136 A N -0.459 122.455 122.820 0.157 0.000 1.902 136 A HA -0.230 4.087 4.320 -0.006 0.000 0.217 136 A C 1.992 179.611 177.584 0.059 0.000 1.181 136 A CA 1.585 53.626 52.037 0.008 0.000 0.623 136 A CB -0.776 18.208 19.000 -0.026 0.000 0.818 136 A HN 0.298 nan 8.150 nan 0.000 0.443 137 F N 0.123 120.193 119.950 0.200 0.000 2.075 137 F HA -0.110 4.414 4.527 -0.006 0.000 0.297 137 F C 2.291 178.226 175.800 0.225 0.000 1.113 137 F CA 1.715 59.830 58.000 0.193 0.000 1.218 137 F CB -0.535 38.550 39.000 0.142 0.000 0.984 137 F HN 0.209 nan 8.300 nan 0.000 0.472 138 K N -0.031 120.627 120.400 0.430 0.000 2.009 138 K HA -0.254 4.063 4.320 -0.006 0.000 0.210 138 K C 2.413 179.254 176.600 0.402 0.000 1.049 138 K CA 1.542 58.063 56.287 0.390 0.000 0.929 138 K CB -0.098 32.612 32.500 0.350 0.000 0.714 138 K HN -0.080 nan 8.250 nan 0.000 0.440 139 R N 1.539 122.203 120.500 0.273 0.000 2.073 139 R HA -0.092 4.245 4.340 -0.006 0.000 0.234 139 R C 2.069 178.468 176.300 0.166 0.000 1.134 139 R CA 1.873 58.083 56.100 0.183 0.000 0.952 139 R CB -0.385 29.967 30.300 0.086 0.000 0.850 139 R HN 0.172 nan 8.270 nan 0.000 0.433 140 K N -1.330 119.176 120.400 0.175 0.000 2.103 140 K HA -0.199 4.118 4.320 -0.006 0.000 0.207 140 K C 1.927 178.660 176.600 0.221 0.000 1.048 140 K CA 1.659 58.041 56.287 0.157 0.000 0.930 140 K CB -0.359 32.242 32.500 0.169 0.000 0.716 140 K HN 0.321 nan 8.250 nan 0.000 0.444 141 W N 1.696 123.066 121.300 0.117 0.000 2.409 141 W HA -0.120 4.537 4.660 -0.005 0.000 0.299 141 W C 1.881 178.438 176.519 0.062 0.000 1.203 141 W CA 1.273 58.676 57.345 0.096 0.000 1.298 141 W CB -0.070 29.455 29.460 0.109 0.000 1.127 141 W HN 0.097 nan 8.180 nan 0.000 0.528 142 Q N 0.236 120.114 119.800 0.129 0.000 2.061 142 Q HA -0.256 4.081 4.340 -0.006 0.000 0.204 142 Q C 1.988 177.886 176.000 -0.170 0.000 0.984 142 Q CA 1.898 57.629 55.803 -0.119 0.000 0.846 142 Q CB -0.592 28.207 28.738 0.103 0.000 0.902 142 Q HN 0.289 nan 8.270 nan 0.000 0.421 143 N N 0.795 119.459 118.700 -0.060 0.000 2.069 143 N HA -0.180 4.556 4.740 -0.006 0.000 0.191 143 N C 1.500 176.951 175.510 -0.099 0.000 1.031 143 N CA 1.192 54.204 53.050 -0.063 0.000 0.852 143 N CB -0.257 38.215 38.487 -0.025 0.000 1.018 143 N HN 0.190 nan 8.380 nan 0.000 0.423 144 K N 0.811 121.147 120.400 -0.105 0.000 2.063 144 K HA -0.060 4.257 4.320 -0.006 0.000 0.208 144 K C 1.900 178.393 176.600 -0.178 0.000 1.048 144 K CA 0.979 57.203 56.287 -0.104 0.000 0.928 144 K CB 0.179 32.645 32.500 -0.057 0.000 0.713 144 K HN 0.061 nan 8.250 nan 0.000 0.442 145 R N 0.735 121.028 120.500 -0.345 0.000 2.062 145 R HA -0.060 4.276 4.340 -0.006 0.000 0.229 145 R C 2.207 178.366 176.300 -0.234 0.000 1.128 145 R CA 1.229 57.102 56.100 -0.378 0.000 0.960 145 R CB -0.324 29.541 30.300 -0.725 0.000 0.855 145 R HN 0.227 nan 8.270 nan 0.000 0.432 146 K N 0.614 120.888 120.400 -0.210 0.000 2.152 146 K HA -0.067 4.250 4.320 -0.006 0.000 0.206 146 K C 2.012 178.559 176.600 -0.088 0.000 1.048 146 K CA 1.376 57.587 56.287 -0.127 0.000 0.933 146 K CB -0.103 32.338 32.500 -0.098 0.000 0.721 146 K HN 0.130 nan 8.250 nan 0.000 0.447 147 A N 1.210 123.978 122.820 -0.086 0.000 2.066 147 A HA -0.131 4.186 4.320 -0.006 0.000 0.218 147 A C 1.392 178.948 177.584 -0.047 0.000 1.157 147 A CA 1.154 53.157 52.037 -0.056 0.000 0.670 147 A CB -0.098 18.874 19.000 -0.047 0.000 0.804 147 A HN 0.283 nan 8.150 nan 0.000 0.453 148 E N -1.571 118.593 120.200 -0.061 0.000 2.474 148 E HA 0.301 4.647 4.350 -0.006 0.000 0.195 148 E C 1.161 177.737 176.600 -0.041 0.000 1.039 148 E CA 0.227 56.602 56.400 -0.041 0.000 0.881 148 E CB 0.116 29.794 29.700 -0.037 0.000 0.970 148 E HN 0.647 nan 8.360 nan 0.000 0.486 149 G N 2.087 110.855 108.800 -0.053 0.000 2.212 149 G HA2 -0.355 3.601 3.960 -0.006 0.000 0.266 149 G HA3 -0.355 3.601 3.960 -0.006 0.000 0.266 149 G C 0.323 175.191 174.900 -0.054 0.000 0.978 149 G CA 0.478 45.551 45.100 -0.045 0.000 0.632 149 G HN 0.209 nan 8.290 nan 0.000 0.537 150 K N 1.192 121.547 120.400 -0.075 0.000 2.276 150 K HA 0.412 4.729 4.320 -0.006 0.000 0.259 150 K C -2.212 174.324 176.600 -0.107 0.000 1.001 150 K CA -1.216 55.024 56.287 -0.079 0.000 0.927 150 K CB 0.345 32.790 32.500 -0.091 0.000 0.969 150 K HN 0.111 nan 8.250 nan 0.000 0.490 151 P HA 0.004 nan 4.420 nan 0.000 0.274 151 P C -0.329 176.926 177.300 -0.075 0.000 1.231 151 P CA -0.358 62.717 63.100 -0.043 0.000 0.790 151 P CB 0.639 32.345 31.700 0.010 0.000 0.951 152 V N -1.929 117.973 119.914 -0.021 0.000 2.967 152 V HA 0.234 4.350 4.120 -0.006 0.000 0.364 152 V C 0.394 176.653 176.094 0.274 0.000 1.373 152 V CA -0.118 62.203 62.300 0.037 0.000 1.193 152 V CB 0.016 31.758 31.823 -0.136 0.000 1.236 152 V HN 0.490 nan 8.190 nan 0.000 0.582 153 D N 0.557 121.083 120.400 0.210 0.000 2.360 153 D HA 0.068 4.704 4.640 -0.006 0.000 0.210 153 D C 0.598 176.984 176.300 0.143 0.000 1.047 153 D CA -0.008 54.086 54.000 0.156 0.000 0.854 153 D CB 0.472 41.327 40.800 0.091 0.000 0.936 153 D HN 0.580 nan 8.370 nan 0.000 0.514 154 K N 1.220 121.728 120.400 0.181 0.000 3.084 154 K HA 0.321 4.638 4.320 -0.006 0.000 0.172 154 K C -2.780 173.800 176.600 -0.033 0.000 1.078 154 K CA -1.423 54.907 56.287 0.072 0.000 0.875 154 K CB 1.857 34.388 32.500 0.052 0.000 1.064 154 K HN 0.031 nan 8.250 nan 0.000 0.597 155 P HA 0.071 nan 4.420 nan 0.000 0.274 155 P C -0.963 176.141 177.300 -0.326 0.000 1.231 155 P CA -0.373 62.394 63.100 -0.555 0.000 0.790 155 P CB 0.621 32.008 31.700 -0.520 0.000 0.951 156 N N 0.423 118.896 118.700 -0.379 0.000 2.610 156 N HA 0.618 5.355 4.740 -0.006 0.000 0.264 156 N C -1.624 173.773 175.510 -0.188 0.000 1.348 156 N CA -0.814 52.113 53.050 -0.205 0.000 0.819 156 N CB 1.069 39.461 38.487 -0.159 0.000 1.521 156 N HN 0.160 nan 8.380 nan 0.000 0.497 157 I N 0.454 120.964 120.570 -0.099 0.000 2.608 157 I HA 0.460 4.627 4.170 -0.006 0.000 0.295 157 I C -0.985 175.051 176.117 -0.134 0.000 1.049 157 I CA -1.316 59.915 61.300 -0.115 0.000 1.063 157 I CB 2.340 40.330 38.000 -0.016 0.000 1.248 157 I HN 0.320 nan 8.210 nan 0.000 0.424 158 V N 4.505 124.312 119.914 -0.179 0.000 2.384 158 V HA 0.576 4.692 4.120 -0.006 0.000 0.287 158 V C 0.069 176.038 176.094 -0.208 0.000 1.020 158 V CA -0.226 61.981 62.300 -0.155 0.000 0.850 158 V CB 1.455 33.206 31.823 -0.118 0.000 0.987 158 V HN 0.946 nan 8.190 nan 0.000 0.436 159 T N 1.559 116.000 114.554 -0.187 0.000 2.778 159 T HA 0.763 5.110 4.350 -0.006 0.000 0.293 159 T C 0.133 174.761 174.700 -0.121 0.000 1.144 159 T CA -0.314 61.656 62.100 -0.217 0.000 1.010 159 T CB 1.607 70.270 68.868 -0.341 0.000 1.325 159 T HN 0.798 nan 8.240 nan 0.000 0.515 160 G N -0.830 107.910 108.800 -0.099 0.000 2.528 160 G HA2 0.525 4.482 3.960 -0.006 0.000 0.289 160 G HA3 0.525 4.482 3.960 -0.006 0.000 0.289 160 G C 1.031 175.921 174.900 -0.017 0.000 1.192 160 G CA -0.427 44.652 45.100 -0.035 0.000 0.921 160 G HN 1.139 nan 8.290 nan 0.000 0.512 161 A N 0.436 123.266 122.820 0.017 0.000 2.168 161 A HA -0.049 4.267 4.320 -0.006 0.000 0.215 161 A C 1.934 179.546 177.584 0.047 0.000 1.152 161 A CA 1.350 53.407 52.037 0.032 0.000 0.716 161 A CB -0.342 18.685 19.000 0.046 0.000 0.794 161 A HN 0.683 nan 8.150 nan 0.000 0.465 162 N N 0.263 118.992 118.700 0.049 0.000 2.515 162 N HA -0.009 4.727 4.740 -0.006 0.000 0.191 162 N C 0.355 175.886 175.510 0.036 0.000 1.182 162 N CA 0.302 53.386 53.050 0.056 0.000 0.879 162 N CB -0.718 37.812 38.487 0.070 0.000 0.984 162 N HN 0.198 nan 8.380 nan 0.000 0.453 163 V N 1.310 121.238 119.914 0.023 0.000 2.788 163 V HA -0.066 4.050 4.120 -0.006 0.000 0.307 163 V C 0.482 176.641 176.094 0.109 0.000 1.069 163 V CA -0.036 62.287 62.300 0.037 0.000 1.173 163 V CB 0.802 32.623 31.823 -0.004 0.000 0.925 163 V HN 0.365 nan 8.190 nan 0.000 0.492 164 Q N 3.686 123.601 119.800 0.192 0.000 2.340 164 Q HA 0.173 4.510 4.340 -0.006 0.000 0.249 164 Q C 1.045 177.151 176.000 0.176 0.000 0.957 164 Q CA 0.010 55.906 55.803 0.154 0.000 0.882 164 Q CB 1.737 30.554 28.738 0.132 0.000 1.235 164 Q HN 0.755 nan 8.270 nan 0.000 0.439 165 V N 2.252 122.220 119.914 0.090 0.000 2.527 165 V HA -0.368 3.749 4.120 -0.006 0.000 0.255 165 V C 2.146 178.278 176.094 0.062 0.000 1.081 165 V CA 1.808 64.150 62.300 0.070 0.000 1.092 165 V CB -0.870 30.975 31.823 0.037 0.000 0.673 165 V HN 0.815 nan 8.190 nan 0.000 0.470 166 C N -1.168 118.149 119.300 0.029 0.000 2.419 166 C HA -0.157 4.300 4.460 -0.006 0.000 0.281 166 C C 2.389 177.316 174.990 -0.105 0.000 1.336 166 C CA 0.280 59.252 59.018 -0.076 0.000 1.770 166 C CB -1.451 26.177 27.740 -0.187 0.000 1.929 166 C HN 0.769 nan 8.230 nan 0.000 0.509 167 W N 1.077 122.408 121.300 0.051 0.000 2.518 167 W HA 0.011 4.668 4.660 -0.006 0.000 0.273 167 W C 2.389 178.971 176.519 0.105 0.000 1.247 167 W CA 0.441 57.839 57.345 0.088 0.000 1.288 167 W CB -0.398 29.087 29.460 0.041 0.000 1.107 167 W HN 0.406 nan 8.180 nan 0.000 0.586 168 E N 0.563 120.896 120.200 0.223 0.000 2.107 168 E HA -0.148 4.199 4.350 -0.006 0.000 0.191 168 E C 1.947 178.513 176.600 -0.056 0.000 0.982 168 E CA 0.891 57.343 56.400 0.087 0.000 0.809 168 E CB -0.201 29.526 29.700 0.046 0.000 0.756 168 E HN 0.288 nan 8.360 nan 0.000 0.459 169 K N 0.626 120.960 120.400 -0.109 0.000 2.009 169 K HA -0.168 4.148 4.320 -0.006 0.000 0.210 169 K C 2.124 178.537 176.600 -0.312 0.000 1.049 169 K CA 1.275 57.318 56.287 -0.408 0.000 0.929 169 K CB -0.401 31.991 32.500 -0.179 0.000 0.714 169 K HN 0.082 nan 8.250 nan 0.000 0.440 170 F N 2.016 121.933 119.950 -0.054 0.000 2.069 170 F HA -0.267 4.256 4.527 -0.006 0.000 0.298 170 F C 2.285 178.219 175.800 0.222 0.000 1.113 170 F CA 1.623 59.742 58.000 0.198 0.000 1.214 170 F CB -0.542 38.499 39.000 0.068 0.000 0.978 170 F HN 0.018 nan 8.300 nan 0.000 0.474 171 A N 0.579 123.437 122.820 0.063 0.000 1.892 171 A HA -0.265 4.051 4.320 -0.006 0.000 0.218 171 A C 2.424 179.928 177.584 -0.134 0.000 1.188 171 A CA 2.098 54.102 52.037 -0.055 0.000 0.631 171 A CB -0.978 18.071 19.000 0.083 0.000 0.822 171 A HN 0.536 nan 8.150 nan 0.000 0.447 172 R N -2.111 118.288 120.500 -0.168 0.000 2.073 172 R HA -0.122 4.214 4.340 -0.006 0.000 0.229 172 R C 1.925 178.186 176.300 -0.065 0.000 1.120 172 R CA 1.645 57.654 56.100 -0.153 0.000 0.967 172 R CB -0.334 29.826 30.300 -0.232 0.000 0.862 172 R HN 0.562 nan 8.270 nan 0.000 0.436 173 Y N -0.903 119.305 120.300 -0.154 0.000 2.337 173 Y HA -0.012 4.535 4.550 -0.006 0.000 0.293 173 Y C 1.212 176.789 175.900 -0.538 0.000 1.123 173 Y CA 0.503 58.396 58.100 -0.344 0.000 1.201 173 Y CB -0.175 38.026 38.460 -0.431 0.000 1.011 173 Y HN 0.008 nan 8.280 nan 0.000 0.545 174 F N 0.011 119.872 119.950 -0.148 0.000 2.639 174 F HA 0.227 4.750 4.527 -0.006 0.000 0.300 174 F C 0.273 175.936 175.800 -0.229 0.000 1.109 174 F CA -0.641 57.213 58.000 -0.243 0.000 1.335 174 F CB -0.564 38.120 39.000 -0.525 0.000 1.014 174 F HN -0.092 nan 8.300 nan 0.000 0.537 175 E N 0.391 120.555 120.200 -0.059 0.000 2.210 175 E HA -0.165 4.182 4.350 -0.006 0.000 0.201 175 E C -0.956 175.616 176.600 -0.046 0.000 1.339 175 E CA -0.057 56.322 56.400 -0.035 0.000 0.699 175 E CB -1.295 28.407 29.700 0.004 0.000 1.126 175 E HN 0.105 nan 8.360 nan 0.000 0.355 176 V N 0.754 120.609 119.914 -0.097 0.000 2.680 176 V HA 0.253 4.370 4.120 -0.006 0.000 0.309 176 V C 0.334 176.405 176.094 -0.038 0.000 1.052 176 V CA -0.713 61.543 62.300 -0.073 0.000 0.908 176 V CB 1.925 33.708 31.823 -0.068 0.000 1.001 176 V HN 0.304 nan 8.190 nan 0.000 0.431 177 E N 2.658 122.833 120.200 -0.042 0.000 2.289 177 E HA 0.330 4.676 4.350 -0.006 0.000 0.278 177 E C -1.303 175.290 176.600 -0.012 0.000 1.032 177 E CA -0.679 55.703 56.400 -0.029 0.000 0.854 177 E CB 1.267 30.941 29.700 -0.043 0.000 1.046 177 E HN 0.474 nan 8.360 nan 0.000 0.409 178 L N 5.419 126.646 121.223 0.005 0.000 2.264 178 L HA 0.282 4.619 4.340 -0.006 0.000 0.287 178 L C -0.773 176.090 176.870 -0.012 0.000 1.039 178 L CA -0.089 54.760 54.840 0.015 0.000 0.829 178 L CB 0.622 42.710 42.059 0.049 0.000 1.211 178 L HN 0.433 nan 8.230 nan 0.000 0.427 179 K N 4.699 125.077 120.400 -0.035 0.000 2.267 179 K HA 0.330 4.646 4.320 -0.006 0.000 0.282 179 K C -0.609 175.965 176.600 -0.044 0.000 1.078 179 K CA -0.193 56.070 56.287 -0.039 0.000 0.903 179 K CB 0.829 33.298 32.500 -0.052 0.000 1.111 179 K HN 0.551 nan 8.250 nan 0.000 0.475 180 E N 2.030 122.213 120.200 -0.028 0.000 2.175 180 E HA 0.180 4.526 4.350 -0.006 0.000 0.278 180 E C -0.678 175.910 176.600 -0.020 0.000 0.969 180 E CA -0.800 55.584 56.400 -0.027 0.000 0.796 180 E CB 2.015 31.710 29.700 -0.008 0.000 1.104 180 E HN 0.173 nan 8.360 nan 0.000 0.395 181 V N 4.309 124.209 119.914 -0.023 0.000 2.427 181 V HA 0.069 4.186 4.120 -0.006 0.000 0.268 181 V C 0.397 176.493 176.094 0.003 0.000 1.046 181 V CA -0.265 62.026 62.300 -0.014 0.000 0.970 181 V CB 0.276 32.090 31.823 -0.015 0.000 1.001 181 V HN 0.564 nan 8.190 nan 0.000 0.476 182 K N 3.668 124.069 120.400 0.002 0.000 2.276 182 K HA 0.325 4.642 4.320 -0.006 0.000 0.259 182 K C -0.555 176.060 176.600 0.023 0.000 1.001 182 K CA -0.585 55.712 56.287 0.016 0.000 0.927 182 K CB 0.448 32.956 32.500 0.013 0.000 0.969 182 K HN 0.299 nan 8.250 nan 0.000 0.490 183 L N 1.134 122.385 121.223 0.046 0.000 2.357 183 L HA 0.238 4.575 4.340 -0.006 0.000 0.273 183 L C 0.024 176.902 176.870 0.013 0.000 1.080 183 L CA 0.387 55.261 54.840 0.056 0.000 0.803 183 L CB 1.594 43.712 42.059 0.098 0.000 1.174 183 L HN 0.567 nan 8.230 nan 0.000 0.443 184 S N 0.274 115.957 115.700 -0.028 0.000 2.621 184 S HA 0.360 4.827 4.470 -0.006 0.000 0.302 184 S C -0.494 174.021 174.600 -0.142 0.000 1.093 184 S CA -0.811 57.357 58.200 -0.054 0.000 1.017 184 S CB 1.479 64.625 63.200 -0.091 0.000 1.077 184 S HN 0.540 nan 8.310 nan 0.000 0.517 185 E N 0.367 120.538 120.200 -0.048 0.000 2.493 185 E HA 0.297 4.644 4.350 -0.006 0.000 0.255 185 E C 1.089 177.588 176.600 -0.169 0.000 0.999 185 E CA 0.844 57.211 56.400 -0.056 0.000 0.934 185 E CB -0.174 29.628 29.700 0.171 0.000 0.940 185 E HN 0.953 nan 8.360 nan 0.000 0.473 186 G N 3.909 112.468 108.800 -0.401 0.000 2.179 186 G HA2 -0.331 3.625 3.960 -0.006 0.000 0.260 186 G HA3 -0.331 3.625 3.960 -0.006 0.000 0.260 186 G C -0.346 174.318 174.900 -0.393 0.000 0.977 186 G CA 0.468 45.419 45.100 -0.249 0.000 0.641 186 G HN 0.615 nan 8.290 nan 0.000 0.533 187 Y N 0.223 120.034 120.300 -0.817 0.000 2.594 187 Y HA 0.574 5.120 4.550 -0.006 0.000 0.338 187 Y C 0.462 176.055 175.900 -0.512 0.000 1.019 187 Y CA -1.147 56.672 58.100 -0.467 0.000 1.306 187 Y CB 0.678 38.993 38.460 -0.242 0.000 1.094 187 Y HN 0.108 nan 8.280 nan 0.000 0.534 188 Y N 3.392 123.666 120.300 -0.043 0.000 2.507 188 Y HA 0.259 4.805 4.550 -0.006 0.000 0.254 188 Y C 0.598 176.490 175.900 -0.012 0.000 1.171 188 Y CA -0.340 57.764 58.100 0.006 0.000 1.238 188 Y CB 0.192 38.647 38.460 -0.008 0.000 1.148 188 Y HN 0.296 nan 8.280 nan 0.000 0.525 189 V N -2.639 117.277 119.914 0.004 0.000 3.234 189 V HA 0.455 4.571 4.120 -0.006 0.000 0.317 189 V C 0.100 176.265 176.094 0.119 0.000 1.147 189 V CA -1.630 60.680 62.300 0.017 0.000 1.037 189 V CB 1.947 33.727 31.823 -0.072 0.000 1.148 189 V HN 0.097 nan 8.190 nan 0.000 0.455 190 M N 2.430 122.081 119.600 0.086 0.000 2.188 190 M HA 0.295 4.771 4.480 -0.006 0.000 0.354 190 M C -0.376 176.024 176.300 0.166 0.000 1.342 190 M CA -0.124 55.236 55.300 0.100 0.000 1.117 190 M CB 0.376 32.985 32.600 0.015 0.000 1.670 190 M HN 1.003 nan 8.290 nan 0.000 0.466 191 D N 7.294 127.806 120.400 0.187 0.000 2.338 191 D HA 0.207 4.844 4.640 -0.006 0.000 0.255 191 D C -1.998 174.335 176.300 0.055 0.000 1.237 191 D CA -1.919 52.169 54.000 0.146 0.000 0.883 191 D CB 1.218 41.994 40.800 -0.040 0.000 1.087 191 D HN 0.337 nan 8.370 nan 0.000 0.485 192 P HA -0.219 nan 4.420 nan 0.000 0.216 192 P C 1.183 178.488 177.300 0.008 0.000 1.153 192 P CA 1.241 64.355 63.100 0.023 0.000 0.858 192 P CB 0.230 31.947 31.700 0.028 0.000 0.789 193 Q N 0.222 120.025 119.800 0.005 0.000 2.002 193 Q HA -0.218 4.118 4.340 -0.006 0.000 0.204 193 Q C 2.296 178.289 176.000 -0.012 0.000 0.988 193 Q CA 1.953 57.752 55.803 -0.006 0.000 0.843 193 Q CB -1.098 27.631 28.738 -0.015 0.000 0.908 193 Q HN 0.275 nan 8.270 nan 0.000 0.420 194 Q N -0.660 119.125 119.800 -0.025 0.000 2.181 194 Q HA -0.169 4.168 4.340 -0.006 0.000 0.205 194 Q C 1.977 177.967 176.000 -0.017 0.000 0.980 194 Q CA 1.294 57.080 55.803 -0.027 0.000 0.862 194 Q CB -0.281 28.430 28.738 -0.045 0.000 0.905 194 Q HN 0.508 nan 8.270 nan 0.000 0.429 195 A N 0.387 123.197 122.820 -0.015 0.000 1.855 195 A HA -0.136 4.180 4.320 -0.006 0.000 0.215 195 A C 2.324 179.902 177.584 -0.010 0.000 1.191 195 A CA 1.386 53.410 52.037 -0.021 0.000 0.613 195 A CB -0.738 18.245 19.000 -0.029 0.000 0.829 195 A HN 0.214 nan 8.150 nan 0.000 0.442 196 V N 0.897 120.812 119.914 0.001 0.000 2.490 196 V HA -0.235 3.882 4.120 -0.006 0.000 0.250 196 V C 1.892 178.008 176.094 0.038 0.000 1.061 196 V CA 2.234 64.546 62.300 0.020 0.000 1.064 196 V CB -0.862 30.971 31.823 0.017 0.000 0.670 196 V HN 0.487 nan 8.190 nan 0.000 0.461 197 D N -0.564 119.850 120.400 0.023 0.000 2.269 197 D HA -0.068 4.568 4.640 -0.006 0.000 0.208 197 D C 2.079 178.404 176.300 0.041 0.000 0.963 197 D CA 1.033 55.052 54.000 0.032 0.000 0.864 197 D CB -0.114 40.694 40.800 0.013 0.000 0.936 197 D HN 0.375 nan 8.370 nan 0.000 0.505 198 M N 0.223 119.837 119.600 0.023 0.000 2.447 198 M HA -0.000 4.477 4.480 -0.006 0.000 0.264 198 M C 0.357 176.669 176.300 0.021 0.000 1.095 198 M CA 0.186 55.493 55.300 0.013 0.000 1.125 198 M CB 0.597 33.189 32.600 -0.013 0.000 1.389 198 M HN -0.263 nan 8.290 nan 0.000 0.459 199 V N 3.257 123.200 119.914 0.049 0.000 2.617 199 V HA -0.098 4.019 4.120 -0.006 0.000 0.304 199 V C -0.053 176.116 176.094 0.124 0.000 1.040 199 V CA 0.391 62.733 62.300 0.071 0.000 1.149 199 V CB -0.258 31.648 31.823 0.139 0.000 0.914 199 V HN 0.415 nan 8.190 nan 0.000 0.487 200 D N 3.261 123.606 120.400 -0.091 0.000 2.758 200 D HA 0.250 4.886 4.640 -0.006 0.000 0.279 200 D C 0.921 176.600 176.300 -1.035 0.000 1.111 200 D CA -0.512 53.248 54.000 -0.401 0.000 1.109 200 D CB 0.485 41.162 40.800 -0.206 0.000 1.428 200 D HN 0.383 nan 8.370 nan 0.000 0.586 201 E N -0.087 119.275 120.200 -1.395 0.000 2.265 201 E HA -0.168 4.179 4.350 -0.006 0.000 0.196 201 E C 0.167 176.547 176.600 -0.367 0.000 0.996 201 E CA 0.859 56.454 56.400 -1.342 0.000 0.832 201 E CB -0.514 28.687 29.700 -0.832 0.000 0.756 201 E HN 0.381 nan 8.360 nan 0.000 0.491 202 N N 0.819 119.374 118.700 -0.241 0.000 2.280 202 N HA 0.021 4.758 4.740 -0.006 0.000 0.192 202 N C -0.358 174.862 175.510 -0.482 0.000 1.109 202 N CA 0.239 53.223 53.050 -0.110 0.000 0.855 202 N CB 0.589 39.027 38.487 -0.081 0.000 0.974 202 N HN 0.024 nan 8.380 nan 0.000 0.482 203 T N 2.227 116.561 114.554 -0.367 0.000 2.738 203 T HA 0.153 4.500 4.350 -0.006 0.000 0.293 203 T C 1.903 176.363 174.700 -0.399 0.000 0.913 203 T CA -0.305 61.587 62.100 -0.346 0.000 1.103 203 T CB 0.410 69.159 68.868 -0.198 0.000 0.880 203 T HN 0.234 nan 8.240 nan 0.000 0.526 204 I N 0.981 121.240 120.570 -0.518 0.000 2.761 204 I HA 0.203 4.370 4.170 -0.006 0.000 0.261 204 I C 0.826 176.764 176.117 -0.298 0.000 1.198 204 I CA -0.113 60.957 61.300 -0.383 0.000 1.482 204 I CB -0.102 37.724 38.000 -0.289 0.000 1.100 204 I HN 0.645 nan 8.210 nan 0.000 0.445 205 C N -1.120 117.950 119.300 -0.383 0.000 3.197 205 C HA 0.632 5.089 4.460 -0.006 0.000 0.343 205 C C -0.766 174.008 174.990 -0.359 0.000 1.291 205 C CA -0.984 57.719 59.018 -0.524 0.000 1.191 205 C CB 1.021 28.001 27.740 -1.267 0.000 1.444 205 C HN 0.015 nan 8.230 nan 0.000 0.468 206 V N 2.150 121.887 119.914 -0.296 0.000 2.347 206 V HA 0.715 4.832 4.120 -0.006 0.000 0.280 206 V C 0.758 176.695 176.094 -0.261 0.000 1.021 206 V CA 0.417 62.577 62.300 -0.234 0.000 0.847 206 V CB 1.235 32.974 31.823 -0.139 0.000 0.990 206 V HN 1.438 nan 8.190 nan 0.000 0.444 207 A N 4.554 127.154 122.820 -0.367 0.000 2.260 207 A HA 0.838 5.155 4.320 -0.006 0.000 0.312 207 A C 0.329 177.720 177.584 -0.321 0.000 1.321 207 A CA -0.195 51.587 52.037 -0.424 0.000 0.928 207 A CB 0.542 18.910 19.000 -1.053 0.000 1.158 207 A HN 1.165 nan 8.150 nan 0.000 0.542 208 A N 2.996 125.703 122.820 -0.189 0.000 2.303 208 A HA 0.740 5.057 4.320 -0.006 0.000 0.317 208 A C -0.290 177.215 177.584 -0.131 0.000 1.149 208 A CA -0.483 51.467 52.037 -0.145 0.000 0.822 208 A CB 0.366 19.304 19.000 -0.103 0.000 1.131 208 A HN 0.763 nan 8.150 nan 0.000 0.493 209 I N 2.171 122.675 120.570 -0.110 0.000 2.330 209 I HA 0.189 4.356 4.170 -0.006 0.000 0.289 209 I C -0.577 175.466 176.117 -0.124 0.000 1.001 209 I CA -0.428 60.818 61.300 -0.090 0.000 1.193 209 I CB 1.572 39.544 38.000 -0.047 0.000 1.345 209 I HN 0.523 nan 8.210 nan 0.000 0.461 210 L N 7.366 128.442 121.223 -0.245 0.000 2.422 210 L HA 0.545 4.881 4.340 -0.006 0.000 0.256 210 L C 0.439 177.132 176.870 -0.295 0.000 1.202 210 L CA 0.280 54.837 54.840 -0.471 0.000 1.119 210 L CB -0.142 41.362 42.059 -0.925 0.000 1.383 210 L HN 0.821 nan 8.230 nan 0.000 0.411 211 G N 1.573 110.444 108.800 0.118 0.000 2.499 211 G HA2 -0.140 3.816 3.960 -0.006 0.000 0.474 211 G HA3 -0.140 3.816 3.960 -0.006 0.000 0.474 211 G C -0.278 174.666 174.900 0.072 0.000 1.044 211 G CA -0.176 45.071 45.100 0.245 0.000 1.316 211 G HN 0.631 nan 8.290 nan 0.000 0.617 212 S N 0.679 116.423 115.700 0.074 0.000 2.549 212 S HA 0.462 4.929 4.470 -0.006 0.000 0.283 212 S C 2.066 176.686 174.600 0.034 0.000 1.320 212 S CA 1.052 59.273 58.200 0.034 0.000 1.058 212 S CB 0.756 63.987 63.200 0.051 0.000 0.882 212 S HN 1.788 nan 8.310 nan 0.000 0.498 213 T N 3.788 118.324 114.554 -0.030 0.000 3.098 213 T HA 0.039 4.385 4.350 -0.006 0.000 0.266 213 T C 1.449 176.226 174.700 0.128 0.000 1.145 213 T CA 0.764 62.852 62.100 -0.021 0.000 1.092 213 T CB -0.379 68.407 68.868 -0.135 0.000 0.908 213 T HN 0.609 nan 8.240 nan 0.000 0.526 214 L N 0.936 122.221 121.223 0.103 0.000 2.253 214 L HA 0.286 4.623 4.340 -0.006 0.000 0.205 214 L C 1.995 178.946 176.870 0.135 0.000 1.078 214 L CA 0.854 55.787 54.840 0.155 0.000 0.805 214 L CB -0.210 41.925 42.059 0.127 0.000 0.963 214 L HN 0.457 nan 8.230 nan 0.000 0.459 215 N N -1.228 117.519 118.700 0.079 0.000 2.193 215 N HA 0.040 4.776 4.740 -0.006 0.000 0.236 215 N C 0.919 176.449 175.510 0.033 0.000 1.347 215 N CA 0.541 53.604 53.050 0.021 0.000 0.812 215 N CB 0.407 38.856 38.487 -0.063 0.000 1.297 215 N HN 0.137 nan 8.380 nan 0.000 0.499 216 G N 0.892 109.746 108.800 0.090 0.000 2.187 216 G HA2 -0.362 3.594 3.960 -0.006 0.000 0.261 216 G HA3 -0.362 3.594 3.960 -0.006 0.000 0.261 216 G C -0.251 174.626 174.900 -0.038 0.000 1.000 216 G CA 0.773 45.921 45.100 0.081 0.000 0.718 216 G HN 0.708 nan 8.290 nan 0.000 0.519 217 E N -0.228 119.958 120.200 -0.025 0.000 2.331 217 E HA 0.488 4.835 4.350 -0.006 0.000 0.272 217 E C -0.095 176.547 176.600 0.071 0.000 1.036 217 E CA -0.958 55.393 56.400 -0.082 0.000 0.864 217 E CB 0.205 29.870 29.700 -0.058 0.000 1.035 217 E HN 0.017 nan 8.360 nan 0.000 0.408 218 F N 2.812 122.689 119.950 -0.122 0.000 2.427 218 F HA 0.183 4.707 4.527 -0.006 0.000 0.352 218 F C 0.852 176.575 175.800 -0.128 0.000 1.100 218 F CA -0.709 57.199 58.000 -0.153 0.000 1.191 218 F CB 0.539 39.421 39.000 -0.198 0.000 1.128 218 F HN 0.430 nan 8.300 nan 0.000 0.533 219 E N 1.071 121.310 120.200 0.066 0.000 2.373 219 E HA -0.019 4.327 4.350 -0.006 0.000 0.263 219 E C -0.467 176.138 176.600 0.009 0.000 1.073 219 E CA -0.400 56.005 56.400 0.008 0.000 0.894 219 E CB 0.676 30.364 29.700 -0.020 0.000 1.008 219 E HN 0.327 nan 8.360 nan 0.000 0.420 220 D N 2.501 122.906 120.400 0.009 0.000 2.545 220 D HA 0.008 4.645 4.640 -0.006 0.000 0.227 220 D C 0.665 176.972 176.300 0.012 0.000 1.150 220 D CA 0.024 54.034 54.000 0.016 0.000 1.046 220 D CB 0.135 40.947 40.800 0.020 0.000 1.098 220 D HN 0.153 nan 8.370 nan 0.000 0.502 221 V N 3.142 123.063 119.914 0.011 0.000 2.407 221 V HA -0.233 3.883 4.120 -0.006 0.000 0.248 221 V C 2.529 178.628 176.094 0.009 0.000 1.055 221 V CA 1.535 63.838 62.300 0.005 0.000 1.049 221 V CB -0.417 31.419 31.823 0.021 0.000 0.662 221 V HN 0.452 nan 8.190 nan 0.000 0.455 222 K N -0.103 120.310 120.400 0.021 0.000 2.057 222 K HA -0.213 4.103 4.320 -0.006 0.000 0.207 222 K C 2.161 178.767 176.600 0.010 0.000 1.049 222 K CA 1.628 57.923 56.287 0.013 0.000 0.931 222 K CB -0.230 32.282 32.500 0.020 0.000 0.714 222 K HN 0.344 nan 8.250 nan 0.000 0.440 223 L N 1.374 122.605 121.223 0.013 0.000 2.017 223 L HA -0.125 4.212 4.340 -0.006 0.000 0.208 223 L C 2.113 178.988 176.870 0.009 0.000 1.073 223 L CA 1.354 56.202 54.840 0.012 0.000 0.745 223 L CB -0.712 41.358 42.059 0.018 0.000 0.894 223 L HN 0.277 nan 8.230 nan 0.000 0.432 224 L N 0.105 121.332 121.223 0.006 0.000 2.042 224 L HA -0.269 4.068 4.340 -0.006 0.000 0.210 224 L C 2.270 179.141 176.870 0.001 0.000 1.076 224 L CA 2.344 57.184 54.840 -0.001 0.000 0.749 224 L CB -0.993 41.058 42.059 -0.012 0.000 0.893 224 L HN 0.611 nan 8.230 nan 0.000 0.432 225 N N -1.099 117.601 118.700 0.001 0.000 2.120 225 N HA -0.216 4.520 4.740 -0.006 0.000 0.188 225 N C 1.541 177.056 175.510 0.008 0.000 1.024 225 N CA 1.635 54.688 53.050 0.005 0.000 0.852 225 N CB -0.118 38.370 38.487 0.001 0.000 1.003 225 N HN 0.375 nan 8.380 nan 0.000 0.424 226 D N 0.200 120.604 120.400 0.006 0.000 2.097 226 D HA -0.118 4.518 4.640 -0.006 0.000 0.195 226 D C 1.973 178.276 176.300 0.004 0.000 0.989 226 D CA 0.881 54.884 54.000 0.005 0.000 0.827 226 D CB -0.337 40.466 40.800 0.005 0.000 0.966 226 D HN 0.344 nan 8.370 nan 0.000 0.456 227 L N 0.219 121.445 121.223 0.005 0.000 2.093 227 L HA -0.085 4.252 4.340 -0.006 0.000 0.208 227 L C 2.533 179.407 176.870 0.006 0.000 1.085 227 L CA 0.526 55.368 54.840 0.004 0.000 0.755 227 L CB -0.220 41.842 42.059 0.005 0.000 0.904 227 L HN 0.083 nan 8.230 nan 0.000 0.435 228 L N -0.645 120.585 121.223 0.012 0.000 2.156 228 L HA -0.138 4.199 4.340 -0.006 0.000 0.208 228 L C 2.426 179.309 176.870 0.022 0.000 1.095 228 L CA 0.682 55.535 54.840 0.022 0.000 0.770 228 L CB 0.077 42.152 42.059 0.026 0.000 0.914 228 L HN 0.069 nan 8.230 nan 0.000 0.439 229 V N -0.271 119.652 119.914 0.016 0.000 2.427 229 V HA -0.226 3.891 4.120 -0.006 0.000 0.248 229 V C 2.490 178.583 176.094 -0.001 0.000 1.051 229 V CA 1.444 63.752 62.300 0.013 0.000 1.048 229 V CB -0.403 31.427 31.823 0.012 0.000 0.666 229 V HN 0.426 nan 8.190 nan 0.000 0.456 230 E N 0.379 120.575 120.200 -0.007 0.000 2.031 230 E HA -0.249 4.097 4.350 -0.006 0.000 0.193 230 E C 2.198 178.776 176.600 -0.036 0.000 0.994 230 E CA 1.485 57.873 56.400 -0.019 0.000 0.800 230 E CB -0.332 29.358 29.700 -0.016 0.000 0.752 230 E HN 0.592 nan 8.360 nan 0.000 0.447 231 K N 0.730 121.111 120.400 -0.032 0.000 2.147 231 K HA -0.129 4.187 4.320 -0.006 0.000 0.205 231 K C 1.712 178.252 176.600 -0.100 0.000 1.049 231 K CA 1.180 57.430 56.287 -0.061 0.000 0.936 231 K CB 0.073 32.561 32.500 -0.020 0.000 0.722 231 K HN -0.063 nan 8.250 nan 0.000 0.446 232 N N 1.031 119.704 118.700 -0.045 0.000 2.244 232 N HA -0.107 4.630 4.740 -0.006 0.000 0.183 232 N C 1.172 176.635 175.510 -0.078 0.000 1.016 232 N CA 1.104 54.130 53.050 -0.041 0.000 0.866 232 N CB 0.032 38.533 38.487 0.023 0.000 0.980 232 N HN 0.259 nan 8.380 nan 0.000 0.430 233 K N 0.379 120.740 120.400 -0.065 0.000 2.147 233 K HA -0.103 4.214 4.320 -0.006 0.000 0.205 233 K C 1.565 178.103 176.600 -0.104 0.000 1.049 233 K CA 0.998 57.245 56.287 -0.066 0.000 0.936 233 K CB 0.091 32.564 32.500 -0.046 0.000 0.722 233 K HN 0.081 nan 8.250 nan 0.000 0.446 234 E N -0.230 119.884 120.200 -0.143 0.000 2.014 234 E HA -0.098 4.248 4.350 -0.006 0.000 0.190 234 E C 2.152 178.571 176.600 -0.302 0.000 0.980 234 E CA 1.821 58.110 56.400 -0.185 0.000 0.807 234 E CB -0.469 29.125 29.700 -0.177 0.000 0.770 234 E HN 0.370 nan 8.360 nan 0.000 0.451 235 T N -2.836 111.418 114.554 -0.501 0.000 2.867 235 T HA 0.002 4.348 4.350 -0.006 0.000 0.268 235 T C 1.778 176.016 174.700 -0.771 0.000 1.057 235 T CA 1.452 62.958 62.100 -0.990 0.000 1.136 235 T CB -0.344 67.340 68.868 -1.974 0.000 0.874 235 T HN 0.352 nan 8.240 nan 0.000 0.466 236 G N 0.233 108.803 108.800 -0.383 0.000 2.234 236 G HA2 -0.208 3.749 3.960 -0.006 0.000 0.260 236 G HA3 -0.208 3.749 3.960 -0.006 0.000 0.260 236 G C 0.087 175.011 174.900 0.040 0.000 0.987 236 G CA 0.080 45.098 45.100 -0.136 0.000 0.625 236 G HN 0.565 nan 8.290 nan 0.000 0.532 237 W N 0.914 122.244 121.300 0.051 0.000 2.158 237 W HA 0.564 5.221 4.660 -0.006 0.000 0.339 237 W C 0.252 176.814 176.519 0.072 0.000 1.294 237 W CA -0.381 57.009 57.345 0.074 0.000 1.231 237 W CB 0.107 29.621 29.460 0.089 0.000 1.143 237 W HN 0.068 nan 8.180 nan 0.000 0.571 238 D N 1.291 121.881 120.400 0.317 0.000 3.133 238 D HA 0.086 4.722 4.640 -0.006 0.000 0.288 238 D C -0.287 176.144 176.300 0.217 0.000 1.346 238 D CA -0.035 54.095 54.000 0.216 0.000 0.934 238 D CB -0.080 40.825 40.800 0.175 0.000 1.042 238 D HN 0.008 nan 8.370 nan 0.000 0.506 239 T N 2.643 117.332 114.554 0.226 0.000 2.829 239 T HA 0.211 4.557 4.350 -0.006 0.000 0.293 239 T C -2.261 172.500 174.700 0.102 0.000 0.970 239 T CA -0.798 61.396 62.100 0.157 0.000 1.168 239 T CB 1.071 70.034 68.868 0.158 0.000 0.911 239 T HN 0.248 nan 8.240 nan 0.000 0.535 240 P HA 0.567 nan 4.420 nan 0.000 0.283 240 P C -0.560 176.719 177.300 -0.035 0.000 1.271 240 P CA -0.846 62.306 63.100 0.087 0.000 0.841 240 P CB 0.990 32.833 31.700 0.238 0.000 1.122 241 I N 0.707 121.305 120.570 0.047 0.000 2.441 241 I HA 0.354 4.520 4.170 -0.006 0.000 0.295 241 I C -0.050 176.142 176.117 0.125 0.000 0.994 241 I CA -0.659 60.642 61.300 0.002 0.000 1.144 241 I CB 1.379 39.380 38.000 0.002 0.000 1.314 241 I HN 0.446 nan 8.210 nan 0.000 0.445 242 H N 5.109 124.162 119.070 -0.029 0.000 2.489 242 H HA 0.565 5.118 4.556 -0.006 0.000 0.343 242 H C -1.421 173.918 175.328 0.018 0.000 1.086 242 H CA -0.504 55.624 56.048 0.134 0.000 1.198 242 H CB 1.613 31.577 29.762 0.336 0.000 1.490 242 H HN 0.237 nan 8.280 nan 0.000 0.504 243 V N 5.232 124.831 119.914 -0.526 0.000 2.333 243 V HA 0.079 4.196 4.120 -0.006 0.000 0.274 243 V C -0.020 175.839 176.094 -0.391 0.000 1.028 243 V CA -0.787 61.299 62.300 -0.357 0.000 0.851 243 V CB 1.010 32.685 31.823 -0.246 0.000 1.000 243 V HN 0.821 nan 8.190 nan 0.000 0.456 244 D N 5.066 125.421 120.400 -0.074 0.000 2.435 244 D HA 0.285 4.921 4.640 -0.006 0.000 0.230 244 D C 0.594 176.840 176.300 -0.091 0.000 1.215 244 D CA -0.138 53.915 54.000 0.089 0.000 0.947 244 D CB 1.217 42.222 40.800 0.341 0.000 1.048 244 D HN 0.634 nan 8.370 nan 0.000 0.512 245 A N 3.476 126.190 122.820 -0.177 0.000 3.012 245 A HA 0.515 4.831 4.320 -0.006 0.000 0.295 245 A C 1.771 179.284 177.584 -0.118 0.000 1.338 245 A CA 0.258 52.117 52.037 -0.296 0.000 0.981 245 A CB -0.127 18.553 19.000 -0.532 0.000 1.091 245 A HN 0.553 nan 8.150 nan 0.000 0.602 246 A N 0.708 123.511 122.820 -0.029 0.000 1.896 246 A HA -0.238 4.078 4.320 -0.006 0.000 0.220 246 A C 2.453 180.109 177.584 0.120 0.000 1.206 246 A CA 2.868 54.931 52.037 0.043 0.000 0.647 246 A CB -0.626 18.381 19.000 0.013 0.000 0.828 246 A HN 1.123 nan 8.150 nan 0.000 0.455 247 S N -2.166 113.588 115.700 0.091 0.000 2.620 247 S HA 0.263 4.730 4.470 -0.006 0.000 0.234 247 S C 2.103 176.815 174.600 0.186 0.000 1.064 247 S CA 0.864 59.230 58.200 0.277 0.000 0.920 247 S CB -1.094 62.291 63.200 0.308 0.000 0.826 247 S HN 0.791 nan 8.310 nan 0.000 0.557 248 G N 1.542 110.325 108.800 -0.029 0.000 2.479 248 G HA2 0.069 4.025 3.960 -0.006 0.000 0.220 248 G HA3 0.069 4.025 3.960 -0.006 0.000 0.220 248 G C 1.330 175.985 174.900 -0.409 0.000 1.115 248 G CA 0.710 45.661 45.100 -0.249 0.000 0.757 248 G HN 0.657 nan 8.290 nan 0.000 0.560 249 G N 0.124 108.741 108.800 -0.306 0.000 2.432 249 G HA2 -0.116 3.840 3.960 -0.006 0.000 0.219 249 G HA3 -0.116 3.840 3.960 -0.006 0.000 0.219 249 G C 1.055 175.925 174.900 -0.050 0.000 1.135 249 G CA 0.300 45.248 45.100 -0.253 0.000 0.767 249 G HN 0.372 nan 8.290 nan 0.000 0.550 250 F N -0.150 119.927 119.950 0.211 0.000 2.639 250 F HA 0.491 5.015 4.527 -0.006 0.000 0.300 250 F C 1.599 177.643 175.800 0.406 0.000 1.109 250 F CA -0.413 57.794 58.000 0.346 0.000 1.335 250 F CB 0.415 39.670 39.000 0.425 0.000 1.014 250 F HN 0.058 nan 8.300 nan 0.000 0.537 251 I N -1.808 118.940 120.570 0.298 0.000 3.570 251 I HA 0.098 4.265 4.170 -0.006 0.000 0.270 251 I C 2.391 178.592 176.117 0.140 0.000 1.162 251 I CA 0.646 62.086 61.300 0.233 0.000 1.413 251 I CB -0.570 37.492 38.000 0.103 0.000 1.437 251 I HN -0.043 nan 8.210 nan 0.000 0.457 252 A N 2.240 125.086 122.820 0.043 0.000 1.883 252 A HA -0.117 4.200 4.320 -0.006 0.000 0.217 252 A C -0.289 177.343 177.584 0.080 0.000 1.186 252 A CA 2.036 54.133 52.037 0.100 0.000 0.624 252 A CB -2.054 16.782 19.000 -0.274 0.000 0.822 252 A HN 0.246 nan 8.150 nan 0.000 0.444 253 P HA -0.101 nan 4.420 nan 0.000 0.223 253 P C 0.543 177.614 177.300 -0.381 0.000 1.144 253 P CA 1.074 64.004 63.100 -0.283 0.000 0.783 253 P CB -0.087 31.209 31.700 -0.673 0.000 0.771 254 F N -2.794 117.231 119.950 0.125 0.000 2.592 254 F HA 0.214 4.737 4.527 -0.006 0.000 0.280 254 F C 2.062 177.841 175.800 -0.035 0.000 1.083 254 F CA 0.320 58.377 58.000 0.096 0.000 1.365 254 F CB -0.869 38.212 39.000 0.135 0.000 1.100 254 F HN -0.263 nan 8.300 nan 0.000 0.633 255 L N -1.326 119.853 121.223 -0.074 0.000 2.253 255 L HA 0.033 4.369 4.340 -0.006 0.000 0.205 255 L C -0.340 176.169 176.870 -0.601 0.000 1.078 255 L CA 0.856 55.387 54.840 -0.515 0.000 0.805 255 L CB -0.031 41.401 42.059 -1.045 0.000 0.963 255 L HN 0.081 nan 8.230 nan 0.000 0.459 256 Y N -1.742 118.647 120.300 0.148 0.000 2.592 256 Y HA 0.328 4.875 4.550 -0.006 0.000 0.354 256 Y C -2.080 173.903 175.900 0.138 0.000 1.063 256 Y CA -2.580 55.600 58.100 0.134 0.000 1.205 256 Y CB -0.073 38.478 38.460 0.151 0.000 1.106 256 Y HN -0.088 nan 8.280 nan 0.000 0.649 257 P HA -0.048 nan 4.420 nan 0.000 0.225 257 P C 0.616 177.995 177.300 0.132 0.000 1.156 257 P CA 1.173 64.356 63.100 0.140 0.000 0.787 257 P CB 0.525 32.276 31.700 0.085 0.000 0.802 258 E N -0.371 119.919 120.200 0.149 0.000 2.158 258 E HA -0.032 4.315 4.350 -0.006 0.000 0.191 258 E C 0.712 177.385 176.600 0.120 0.000 0.982 258 E CA 0.077 56.543 56.400 0.110 0.000 0.823 258 E CB -0.913 28.848 29.700 0.101 0.000 0.766 258 E HN 0.137 nan 8.360 nan 0.000 0.468 259 L N 2.609 123.945 121.223 0.189 0.000 2.615 259 L HA -0.011 4.326 4.340 -0.006 0.000 0.271 259 L C -0.338 176.659 176.870 0.212 0.000 1.183 259 L CA 0.573 55.537 54.840 0.207 0.000 0.933 259 L CB 0.252 42.477 42.059 0.276 0.000 1.199 259 L HN -0.020 nan 8.230 nan 0.000 0.487 260 E N 7.064 127.331 120.200 0.111 0.000 2.044 260 E HA 0.098 4.445 4.350 -0.006 0.000 0.282 260 E C -0.210 176.418 176.600 0.047 0.000 1.031 260 E CA 0.118 56.521 56.400 0.005 0.000 0.824 260 E CB 0.389 30.078 29.700 -0.019 0.000 1.076 260 E HN 0.837 nan 8.360 nan 0.000 0.395 261 W N 3.401 124.614 121.300 -0.145 0.000 2.120 261 W HA 0.078 4.735 4.660 -0.005 0.000 0.227 261 W C -0.170 176.167 176.519 -0.303 0.000 0.910 261 W CA -0.171 57.043 57.345 -0.218 0.000 1.111 261 W CB -0.056 29.236 29.460 -0.280 0.000 0.887 261 W HN 0.339 nan 8.180 nan 0.000 0.598 262 D N 0.995 120.665 120.400 -1.217 0.000 2.440 262 D HA 0.178 4.814 4.640 -0.006 0.000 0.282 262 D C 0.848 176.715 176.300 -0.722 0.000 1.189 262 D CA -0.376 52.764 54.000 -1.433 0.000 1.105 262 D CB -0.554 39.127 40.800 -1.864 0.000 1.173 262 D HN -0.237 nan 8.370 nan 0.000 0.577 263 F N -0.393 119.300 119.950 -0.428 0.000 2.641 263 F HA 0.165 4.688 4.527 -0.005 0.000 0.298 263 F C 2.317 178.010 175.800 -0.178 0.000 1.146 263 F CA 0.272 58.137 58.000 -0.224 0.000 1.464 263 F CB -0.529 38.378 39.000 -0.154 0.000 1.101 263 F HN 0.050 nan 8.300 nan 0.000 0.585 264 R N -0.029 120.415 120.500 -0.093 0.000 2.152 264 R HA -0.046 4.291 4.340 -0.006 0.000 0.232 264 R C 0.433 176.704 176.300 -0.049 0.000 1.117 264 R CA 0.568 56.625 56.100 -0.073 0.000 0.981 264 R CB -0.279 29.948 30.300 -0.122 0.000 0.870 264 R HN 0.214 nan 8.270 nan 0.000 0.451 265 L N 1.758 122.938 121.223 -0.072 0.000 2.313 265 L HA 0.161 4.497 4.340 -0.006 0.000 0.282 265 L C -1.657 175.224 176.870 0.019 0.000 1.092 265 L CA -1.871 52.950 54.840 -0.032 0.000 0.831 265 L CB 0.998 43.025 42.059 -0.054 0.000 1.159 265 L HN -0.169 nan 8.230 nan 0.000 0.442 266 P HA -0.153 nan 4.420 nan 0.000 0.216 266 P C 1.559 178.906 177.300 0.078 0.000 1.150 266 P CA 1.222 64.353 63.100 0.051 0.000 0.837 266 P CB 0.292 32.014 31.700 0.035 0.000 0.786 267 L N -1.750 119.514 121.223 0.068 0.000 2.492 267 L HA 0.020 4.356 4.340 -0.006 0.000 0.223 267 L C 0.416 177.360 176.870 0.123 0.000 1.132 267 L CA 0.101 54.994 54.840 0.089 0.000 0.850 267 L CB -0.236 41.859 42.059 0.061 0.000 0.966 267 L HN -0.212 nan 8.230 nan 0.000 0.454 268 V N 1.712 121.692 119.914 0.110 0.000 2.421 268 V HA -0.012 4.105 4.120 -0.006 0.000 0.271 268 V C 1.070 177.357 176.094 0.320 0.000 1.031 268 V CA 0.270 62.645 62.300 0.124 0.000 1.032 268 V CB 0.710 32.498 31.823 -0.057 0.000 1.009 268 V HN 0.245 nan 8.190 nan 0.000 0.477 269 K N 2.587 123.222 120.400 0.392 0.000 2.348 269 K HA 0.197 4.513 4.320 -0.006 0.000 0.194 269 K C 0.645 177.554 176.600 0.515 0.000 1.052 269 K CA 0.473 57.037 56.287 0.462 0.000 1.004 269 K CB 0.721 33.526 32.500 0.509 0.000 0.873 269 K HN 0.778 nan 8.250 nan 0.000 0.523 270 S N -0.169 115.810 115.700 0.464 0.000 2.547 270 S HA 0.667 5.133 4.470 -0.006 0.000 0.270 270 S C -0.690 173.868 174.600 -0.069 0.000 1.150 270 S CA -0.998 57.345 58.200 0.238 0.000 0.850 270 S CB 1.642 64.822 63.200 -0.035 0.000 1.118 270 S HN 0.020 nan 8.310 nan 0.000 0.461 271 I N 2.489 122.946 120.570 -0.189 0.000 2.619 271 I HA 0.462 4.628 4.170 -0.006 0.000 0.292 271 I C -0.799 175.234 176.117 -0.140 0.000 1.100 271 I CA -0.781 60.277 61.300 -0.404 0.000 1.043 271 I CB 2.235 39.903 38.000 -0.553 0.000 1.239 271 I HN 0.884 nan 8.210 nan 0.000 0.420 272 N N 5.607 124.248 118.700 -0.099 0.000 2.370 272 N HA 0.712 5.449 4.740 -0.006 0.000 0.303 272 N C -1.700 173.846 175.510 0.060 0.000 1.103 272 N CA -0.562 52.523 53.050 0.058 0.000 0.848 272 N CB 3.305 41.868 38.487 0.126 0.000 1.235 272 N HN 0.417 nan 8.380 nan 0.000 0.496 273 V N 0.302 120.311 119.914 0.159 0.000 2.969 273 V HA 0.394 4.510 4.120 -0.006 0.000 0.304 273 V C -1.083 175.167 176.094 0.259 0.000 1.192 273 V CA -0.529 61.892 62.300 0.201 0.000 0.962 273 V CB 2.325 34.294 31.823 0.243 0.000 1.045 273 V HN 0.851 nan 8.190 nan 0.000 0.428 274 S N 4.186 120.023 115.700 0.228 0.000 2.422 274 S HA 0.406 4.873 4.470 -0.006 0.000 0.298 274 S C 1.117 175.854 174.600 0.229 0.000 1.118 274 S CA 0.211 58.444 58.200 0.054 0.000 1.083 274 S CB 1.383 64.554 63.200 -0.048 0.000 0.971 274 S HN 1.181 nan 8.310 nan 0.000 0.478 275 G N 2.375 111.295 108.800 0.200 0.000 2.422 275 G HA2 -0.115 3.842 3.960 -0.006 0.000 0.218 275 G HA3 -0.115 3.842 3.960 -0.006 0.000 0.218 275 G C 0.605 175.557 174.900 0.087 0.000 1.140 275 G CA 0.468 45.733 45.100 0.275 0.000 0.775 275 G HN 0.854 nan 8.290 nan 0.000 0.545 279 G N 0.323 109.074 108.800 -0.080 0.000 2.744 279 G HA2 0.118 4.074 3.960 -0.006 0.000 0.211 279 G HA3 0.118 4.074 3.960 -0.006 0.000 0.211 279 G C 0.837 175.606 174.900 -0.218 0.000 1.143 279 G CA 0.661 45.294 45.100 -0.779 0.000 0.788 279 G HN 0.366 nan 8.290 nan 0.000 0.534 280 L N -1.233 119.942 121.223 -0.081 0.000 3.730 280 L HA -0.153 4.184 4.340 -0.006 0.000 0.410 280 L C -0.569 176.232 176.870 -0.116 0.000 1.234 280 L CA -0.405 54.378 54.840 -0.095 0.000 0.911 280 L CB -2.325 39.626 42.059 -0.180 0.000 1.942 280 L HN 0.034 nan 8.230 nan 0.000 0.860 281 V N -1.426 118.449 119.914 -0.066 0.000 2.864 281 V HA 0.503 4.620 4.120 -0.006 0.000 0.314 281 V C 0.297 176.372 176.094 -0.030 0.000 1.073 281 V CA -0.878 61.375 62.300 -0.078 0.000 0.956 281 V CB 1.913 33.766 31.823 0.051 0.000 1.023 281 V HN 0.034 nan 8.190 nan 0.000 0.435 282 Y N 1.256 121.579 120.300 0.037 0.000 2.511 282 Y HA 0.352 4.898 4.550 -0.006 0.000 0.347 282 Y C 1.130 177.066 175.900 0.059 0.000 1.257 282 Y CA 0.427 58.541 58.100 0.023 0.000 1.469 282 Y CB 0.161 38.608 38.460 -0.021 0.000 1.353 282 Y HN 0.788 nan 8.280 nan 0.000 0.617 283 A N 1.086 124.011 122.820 0.174 0.000 2.565 283 A HA 0.395 4.711 4.320 -0.006 0.000 0.237 283 A C 1.170 178.803 177.584 0.082 0.000 1.053 283 A CA 0.820 52.839 52.037 -0.030 0.000 0.755 283 A CB -0.993 17.904 19.000 -0.172 0.000 0.980 283 A HN 1.517 nan 8.150 nan 0.000 0.506 284 G N 0.296 109.238 108.800 0.236 0.000 2.161 284 G HA2 0.200 4.157 3.960 -0.006 0.000 0.140 284 G HA3 0.200 4.157 3.960 -0.006 0.000 0.140 284 G C -0.444 174.516 174.900 0.100 0.000 1.040 284 G CA 0.115 45.305 45.100 0.150 0.000 0.735 284 G HN 1.667 nan 8.290 nan 0.000 0.496 285 I N 0.603 121.269 120.570 0.161 0.000 2.610 285 I HA 0.776 4.943 4.170 -0.006 0.000 0.289 285 I C -0.048 175.811 176.117 -0.430 0.000 1.163 285 I CA 0.034 61.216 61.300 -0.196 0.000 1.044 285 I CB 1.705 39.631 38.000 -0.123 0.000 1.251 285 I HN 0.557 nan 8.210 nan 0.000 0.424 286 G N 4.694 113.142 108.800 -0.587 0.000 2.733 286 G HA2 0.740 4.697 3.960 -0.006 0.000 0.288 286 G HA3 0.740 4.697 3.960 -0.006 0.000 0.288 286 G C -2.369 172.093 174.900 -0.730 0.000 1.373 286 G CA -0.627 44.181 45.100 -0.486 0.000 0.895 286 G HN 0.517 nan 8.290 nan 0.000 0.479 287 W N -1.088 120.213 121.300 0.002 0.000 3.127 287 W HA 0.596 5.252 4.660 -0.006 0.000 0.330 287 W C -0.948 175.560 176.519 -0.018 0.000 1.187 287 W CA -0.894 56.462 57.345 0.017 0.000 1.198 287 W CB 2.447 31.946 29.460 0.065 0.000 1.408 287 W HN 0.423 nan 8.180 nan 0.000 0.529 288 V N 5.258 125.282 119.914 0.183 0.000 2.623 288 V HA 0.630 4.747 4.120 -0.006 0.000 0.304 288 V C -1.280 174.724 176.094 -0.150 0.000 1.054 288 V CA -0.838 61.414 62.300 -0.080 0.000 0.882 288 V CB 1.088 32.714 31.823 -0.327 0.000 1.002 288 V HN 0.427 nan 8.190 nan 0.000 0.424 289 I N 6.108 126.607 120.570 -0.118 0.000 2.530 289 I HA 0.525 4.692 4.170 -0.006 0.000 0.297 289 I C -0.495 175.600 176.117 -0.037 0.000 1.011 289 I CA -0.624 60.715 61.300 0.065 0.000 1.107 289 I CB 1.888 40.099 38.000 0.351 0.000 1.285 289 I HN 0.596 nan 8.210 nan 0.000 0.436 290 W N 4.572 125.980 121.300 0.181 0.000 2.606 290 W HA 0.407 5.064 4.660 -0.005 0.000 0.332 290 W C 1.362 177.749 176.519 -0.220 0.000 1.052 290 W CA -0.620 56.768 57.345 0.072 0.000 1.223 290 W CB 2.032 31.501 29.460 0.016 0.000 1.383 290 W HN 0.674 nan 8.180 nan 0.000 0.524 291 R N 1.307 121.728 120.500 -0.133 0.000 2.080 291 R HA -0.137 4.199 4.340 -0.006 0.000 0.236 291 R C 0.243 176.363 176.300 -0.301 0.000 1.137 291 R CA 1.490 57.224 56.100 -0.609 0.000 0.943 291 R CB 0.065 30.220 30.300 -0.243 0.000 0.846 291 R HN 0.420 nan 8.270 nan 0.000 0.431 292 N N -1.458 117.191 118.700 -0.084 0.000 2.647 292 N HA 0.059 4.796 4.740 -0.006 0.000 0.266 292 N C -0.614 174.876 175.510 -0.034 0.000 1.373 292 N CA -0.526 52.486 53.050 -0.064 0.000 0.807 292 N CB 1.610 40.064 38.487 -0.055 0.000 1.513 292 N HN -0.087 nan 8.380 nan 0.000 0.505 293 K N 0.938 121.306 120.400 -0.053 0.000 2.152 293 K HA -0.159 4.158 4.320 -0.006 0.000 0.206 293 K C 1.374 177.905 176.600 -0.115 0.000 1.048 293 K CA 1.619 57.856 56.287 -0.082 0.000 0.933 293 K CB 0.126 32.586 32.500 -0.066 0.000 0.721 293 K HN 0.602 nan 8.250 nan 0.000 0.447 294 E N -0.101 120.054 120.200 -0.075 0.000 2.268 294 E HA -0.186 4.161 4.350 -0.006 0.000 0.195 294 E C 0.749 177.300 176.600 -0.082 0.000 0.995 294 E CA 1.205 57.563 56.400 -0.069 0.000 0.836 294 E CB -0.003 29.680 29.700 -0.029 0.000 0.763 294 E HN 0.301 nan 8.360 nan 0.000 0.491 295 D N 0.591 120.943 120.400 -0.081 0.000 2.355 295 D HA 0.048 4.685 4.640 -0.006 0.000 0.218 295 D C 0.263 176.359 176.300 -0.339 0.000 1.004 295 D CA 0.415 54.374 54.000 -0.068 0.000 0.880 295 D CB 0.471 41.349 40.800 0.129 0.000 0.911 295 D HN 0.224 nan 8.370 nan 0.000 0.528 296 L N 2.287 123.207 121.223 -0.505 0.000 2.337 296 L HA 0.297 4.634 4.340 -0.006 0.000 0.269 296 L C -2.560 174.013 176.870 -0.495 0.000 1.018 296 L CA -1.763 52.607 54.840 -0.782 0.000 0.876 296 L CB 1.783 43.177 42.059 -1.108 0.000 1.236 296 L HN -0.370 nan 8.230 nan 0.000 0.436 297 P HA -0.069 nan 4.420 nan 0.000 0.261 297 P C 0.392 177.507 177.300 -0.308 0.000 1.183 297 P CA 0.294 63.234 63.100 -0.266 0.000 0.761 297 P CB 0.766 32.347 31.700 -0.197 0.000 0.785 298 E N 4.170 124.235 120.200 -0.224 0.000 2.204 298 E HA -0.233 4.114 4.350 -0.006 0.000 0.195 298 E C 1.384 177.860 176.600 -0.207 0.000 0.990 298 E CA 1.339 57.618 56.400 -0.200 0.000 0.821 298 E CB -0.267 29.358 29.700 -0.126 0.000 0.750 298 E HN 0.498 nan 8.360 nan 0.000 0.477 299 E N 0.331 120.413 120.200 -0.197 0.000 2.482 299 E HA -0.124 4.223 4.350 -0.006 0.000 0.196 299 E C 1.623 178.065 176.600 -0.264 0.000 1.047 299 E CA 0.394 56.675 56.400 -0.200 0.000 0.869 299 E CB -0.205 29.413 29.700 -0.136 0.000 0.836 299 E HN 0.404 nan 8.360 nan 0.000 0.520 300 L N 0.703 121.740 121.223 -0.310 0.000 2.509 300 L HA 0.248 4.585 4.340 -0.006 0.000 0.222 300 L C 1.204 177.899 176.870 -0.292 0.000 1.123 300 L CA 0.090 54.740 54.840 -0.317 0.000 0.856 300 L CB 0.036 41.762 42.059 -0.555 0.000 0.985 300 L HN 0.027 nan 8.230 nan 0.000 0.456 301 I N -0.399 119.967 120.570 -0.341 0.000 2.396 301 I HA 0.161 4.328 4.170 -0.006 0.000 0.292 301 I C -0.448 175.482 176.117 -0.313 0.000 0.999 301 I CA -0.233 60.935 61.300 -0.221 0.000 1.310 301 I CB 1.043 38.904 38.000 -0.232 0.000 1.404 301 I HN -0.166 nan 8.210 nan 0.000 0.496 302 F N 3.513 123.380 119.950 -0.138 0.000 2.483 302 F HA 0.429 4.953 4.527 -0.006 0.000 0.329 302 F C -0.145 175.458 175.800 -0.327 0.000 1.064 302 F CA -0.461 57.479 58.000 -0.100 0.000 0.986 302 F CB 1.299 40.321 39.000 0.038 0.000 1.218 302 F HN 0.371 nan 8.300 nan 0.000 0.484 303 H N 2.398 121.627 119.070 0.265 0.000 2.991 303 H HA 0.412 4.965 4.556 -0.005 0.000 0.304 303 H C -0.376 175.063 175.328 0.184 0.000 1.040 303 H CA -0.630 55.523 56.048 0.175 0.000 1.410 303 H CB 1.033 30.850 29.762 0.093 0.000 1.529 303 H HN 0.492 nan 8.280 nan 0.000 0.509 304 I N 0.196 120.922 120.570 0.261 0.000 2.918 304 I HA 0.472 4.639 4.170 -0.006 0.000 0.316 304 I C 0.189 176.401 176.117 0.158 0.000 1.001 304 I CA -0.807 60.629 61.300 0.227 0.000 1.142 304 I CB 1.832 39.983 38.000 0.251 0.000 1.356 304 I HN 0.593 nan 8.210 nan 0.000 0.524 305 N N 1.751 120.541 118.700 0.149 0.000 2.162 305 N HA -0.064 4.673 4.740 -0.006 0.000 0.232 305 N C 0.134 175.698 175.510 0.091 0.000 1.361 305 N CA -0.320 52.783 53.050 0.088 0.000 0.786 305 N CB -0.675 37.867 38.487 0.092 0.000 1.290 305 N HN 0.896 nan 8.380 nan 0.000 0.505 306 Y N -0.213 120.124 120.300 0.062 0.000 2.466 306 Y HA 0.527 5.074 4.550 -0.006 0.000 0.272 306 Y C 0.756 176.683 175.900 0.045 0.000 1.169 306 Y CA -0.237 57.890 58.100 0.046 0.000 1.285 306 Y CB 0.127 38.610 38.460 0.039 0.000 1.078 306 Y HN 0.002 nan 8.280 nan 0.000 0.523 307 L N -0.401 120.590 121.223 -0.387 0.000 2.638 307 L HA 0.545 4.881 4.340 -0.006 0.000 0.232 307 L C 1.684 178.453 176.870 -0.170 0.000 1.099 307 L CA 0.728 55.362 54.840 -0.342 0.000 0.883 307 L CB 0.806 42.593 42.059 -0.454 0.000 1.136 307 L HN 0.484 nan 8.230 nan 0.000 0.492 308 G N -0.655 108.078 108.800 -0.111 0.000 4.205 308 G HA2 0.281 4.238 3.960 -0.006 0.000 0.200 308 G HA3 0.281 4.238 3.960 -0.006 0.000 0.200 308 G C -0.127 174.746 174.900 -0.046 0.000 1.190 308 G CA 0.235 45.290 45.100 -0.075 0.000 0.861 308 G HN 0.317 nan 8.290 nan 0.000 0.326 309 A N -0.055 122.737 122.820 -0.046 0.000 2.529 309 A HA 0.667 4.984 4.320 -0.006 0.000 0.296 309 A C -1.854 175.737 177.584 0.012 0.000 1.205 309 A CA 0.306 52.335 52.037 -0.013 0.000 0.671 309 A CB 0.600 19.590 19.000 -0.018 0.000 1.301 309 A HN 0.691 nan 8.150 nan 0.000 0.450 310 D N 0.624 121.049 120.400 0.041 0.000 2.304 310 D HA 0.463 5.099 4.640 -0.006 0.000 0.250 310 D C -0.366 176.003 176.300 0.116 0.000 1.107 310 D CA -0.084 53.974 54.000 0.097 0.000 0.885 310 D CB 0.555 41.415 40.800 0.100 0.000 1.192 310 D HN 0.598 nan 8.370 nan 0.000 0.436 311 Q N 0.237 120.129 119.800 0.153 0.000 2.305 311 Q HA 0.477 4.813 4.340 -0.006 0.000 0.271 311 Q C -2.913 173.146 176.000 0.098 0.000 1.046 311 Q CA -2.277 53.596 55.803 0.117 0.000 0.798 311 Q CB 2.351 31.116 28.738 0.045 0.000 1.286 311 Q HN 0.152 nan 8.270 nan 0.000 0.435 312 P HA 0.054 nan 4.420 nan 0.000 0.256 312 P C -0.731 176.576 177.300 0.011 0.000 1.689 312 P CA 0.097 63.138 63.100 -0.100 0.000 1.124 312 P CB 0.060 31.787 31.700 0.044 0.000 1.766 313 T N -0.368 114.216 114.554 0.050 0.000 2.829 313 T HA 0.572 4.918 4.350 -0.006 0.000 0.282 313 T C -0.743 174.141 174.700 0.308 0.000 0.990 313 T CA -0.725 61.486 62.100 0.186 0.000 1.028 313 T CB 0.637 69.633 68.868 0.213 0.000 0.951 313 T HN 0.035 nan 8.240 nan 0.000 0.460 314 F N 3.860 123.887 119.950 0.128 0.000 2.686 314 F HA 0.508 5.032 4.527 -0.005 0.000 0.365 314 F C -0.542 175.353 175.800 0.160 0.000 1.196 314 F CA -0.673 57.412 58.000 0.142 0.000 1.198 314 F CB 0.466 39.513 39.000 0.077 0.000 1.454 314 F HN 1.018 nan 8.300 nan 0.000 0.539 315 T N 1.322 115.865 114.554 -0.019 0.000 2.853 315 T HA 0.426 4.773 4.350 -0.006 0.000 0.311 315 T C 0.512 175.194 174.700 -0.029 0.000 1.307 315 T CA -0.806 61.220 62.100 -0.122 0.000 1.019 315 T CB 1.692 70.553 68.868 -0.012 0.000 1.264 315 T HN 0.279 nan 8.240 nan 0.000 0.497 316 L N 0.217 121.417 121.223 -0.038 0.000 2.418 316 L HA 0.231 4.567 4.340 -0.006 0.000 0.218 316 L C 0.880 177.780 176.870 0.051 0.000 1.125 316 L CA 0.241 55.101 54.840 0.033 0.000 0.835 316 L CB -0.288 41.806 42.059 0.058 0.000 0.953 316 L HN 0.581 nan 8.230 nan 0.000 0.454 317 N N -1.109 117.623 118.700 0.054 0.000 2.485 317 N HA 0.259 4.996 4.740 -0.006 0.000 0.280 317 N C -0.138 175.492 175.510 0.200 0.000 1.205 317 N CA -0.374 52.733 53.050 0.094 0.000 0.959 317 N CB 2.137 40.652 38.487 0.045 0.000 1.206 317 N HN -0.165 nan 8.380 nan 0.000 0.545 318 F N 0.232 120.199 119.950 0.029 0.000 1.997 318 F HA 0.311 4.834 4.527 -0.006 0.000 0.217 318 F C 0.554 176.402 175.800 0.080 0.000 1.228 318 F CA -0.053 57.980 58.000 0.054 0.000 1.297 318 F CB -0.395 38.635 39.000 0.049 0.000 1.821 318 F HN 0.205 nan 8.300 nan 0.000 0.270 319 S N 1.902 117.655 115.700 0.088 0.000 2.549 319 S HA 0.433 4.900 4.470 -0.006 0.000 0.283 319 S C -0.863 173.761 174.600 0.040 0.000 1.320 319 S CA -0.193 58.005 58.200 -0.004 0.000 1.058 319 S CB -0.125 63.140 63.200 0.109 0.000 0.882 319 S HN 0.438 nan 8.310 nan 0.000 0.498 320 K N 0.232 120.651 120.400 0.032 0.000 2.660 320 K HA 0.538 4.854 4.320 -0.006 0.000 0.285 320 K C -0.261 176.365 176.600 0.042 0.000 0.997 320 K CA -1.160 55.144 56.287 0.029 0.000 0.861 320 K CB 0.216 32.716 32.500 0.001 0.000 1.469 320 K HN 0.551 nan 8.250 nan 0.000 0.395 321 G N 0.046 108.856 108.800 0.017 0.000 2.491 321 G HA2 0.257 4.214 3.960 -0.006 0.000 0.238 321 G HA3 0.257 4.214 3.960 -0.006 0.000 0.238 321 G C 0.485 175.400 174.900 0.025 0.000 1.277 321 G CA -0.098 45.012 45.100 0.016 0.000 0.851 321 G HN 0.761 nan 8.290 nan 0.000 0.573 322 S N -0.897 114.834 115.700 0.051 0.000 2.539 322 S HA 0.037 4.504 4.470 -0.006 0.000 0.221 322 S C 2.025 176.652 174.600 0.046 0.000 0.987 322 S CA 0.561 58.816 58.200 0.092 0.000 0.929 322 S CB 0.272 63.594 63.200 0.203 0.000 0.832 322 S HN 0.738 nan 8.310 nan 0.000 0.492 323 S N 2.141 117.852 115.700 0.018 0.000 2.383 323 S HA -0.173 4.294 4.470 -0.006 0.000 0.227 323 S C 1.819 176.448 174.600 0.048 0.000 1.026 323 S CA 0.963 59.176 58.200 0.022 0.000 0.981 323 S CB -0.601 62.602 63.200 0.006 0.000 0.818 323 S HN 0.490 nan 8.310 nan 0.000 0.472 324 Q N 1.058 120.882 119.800 0.039 0.000 2.119 324 Q HA 0.101 4.438 4.340 -0.006 0.000 0.201 324 Q C 2.332 178.386 176.000 0.090 0.000 0.972 324 Q CA 1.183 57.023 55.803 0.062 0.000 0.847 324 Q CB -0.669 28.091 28.738 0.036 0.000 0.903 324 Q HN 0.455 nan 8.270 nan 0.000 0.433 325 V N 0.511 120.456 119.914 0.052 0.000 2.261 325 V HA -0.269 3.848 4.120 -0.006 0.000 0.246 325 V C 2.011 178.247 176.094 0.236 0.000 1.047 325 V CA 1.747 64.130 62.300 0.139 0.000 1.015 325 V CB -0.460 31.390 31.823 0.045 0.000 0.642 325 V HN 0.365 nan 8.190 nan 0.000 0.446 326 I N 0.376 121.050 120.570 0.174 0.000 2.208 326 I HA -0.260 3.906 4.170 -0.006 0.000 0.245 326 I C 2.646 178.903 176.117 0.233 0.000 1.097 326 I CA 1.539 62.955 61.300 0.193 0.000 1.363 326 I CB -0.612 37.456 38.000 0.114 0.000 1.051 326 I HN 0.293 nan 8.210 nan 0.000 0.413 327 A N 0.102 123.020 122.820 0.164 0.000 1.940 327 A HA -0.303 4.014 4.320 -0.006 0.000 0.219 327 A C 2.240 179.956 177.584 0.220 0.000 1.176 327 A CA 2.069 54.191 52.037 0.140 0.000 0.631 327 A CB -0.628 18.415 19.000 0.072 0.000 0.814 327 A HN 0.437 nan 8.150 nan 0.000 0.446 328 Q N -1.433 118.519 119.800 0.254 0.000 2.050 328 Q HA -0.207 4.130 4.340 -0.006 0.000 0.202 328 Q C 1.868 178.029 176.000 0.268 0.000 0.980 328 Q CA 2.258 58.233 55.803 0.286 0.000 0.840 328 Q CB -0.633 28.386 28.738 0.467 0.000 0.898 328 Q HN 0.698 nan 8.270 nan 0.000 0.424 329 Y N -0.335 120.075 120.300 0.184 0.000 2.181 329 Y HA -0.286 4.260 4.550 -0.006 0.000 0.288 329 Y C 2.042 178.015 175.900 0.122 0.000 1.146 329 Y CA 1.959 60.135 58.100 0.127 0.000 1.164 329 Y CB -0.629 37.910 38.460 0.131 0.000 0.982 329 Y HN 0.366 nan 8.280 nan 0.000 0.515 330 Y N 0.758 121.112 120.300 0.089 0.000 2.070 330 Y HA -0.346 4.201 4.550 -0.006 0.000 0.280 330 Y C 2.477 178.335 175.900 -0.071 0.000 1.148 330 Y CA 2.385 60.479 58.100 -0.011 0.000 1.125 330 Y CB -0.625 37.851 38.460 0.025 0.000 0.975 330 Y HN 0.119 nan 8.280 nan 0.000 0.492 331 Q N 0.447 120.296 119.800 0.081 0.000 2.112 331 Q HA -0.213 4.123 4.340 -0.006 0.000 0.206 331 Q C 2.472 178.449 176.000 -0.037 0.000 0.987 331 Q CA 2.066 57.855 55.803 -0.024 0.000 0.858 331 Q CB -0.701 28.085 28.738 0.080 0.000 0.905 331 Q HN 0.601 nan 8.270 nan 0.000 0.420 332 L N 0.177 121.382 121.223 -0.030 0.000 1.994 332 L HA -0.210 4.127 4.340 -0.006 0.000 0.208 332 L C 2.397 179.155 176.870 -0.187 0.000 1.071 332 L CA 1.315 56.113 54.840 -0.069 0.000 0.745 332 L CB -0.687 41.286 42.059 -0.144 0.000 0.892 332 L HN 0.278 nan 8.230 nan 0.000 0.431 333 I N -3.277 117.071 120.570 -0.370 0.000 2.761 333 I HA -0.082 4.084 4.170 -0.006 0.000 0.261 333 I C 2.539 178.482 176.117 -0.289 0.000 1.198 333 I CA 1.117 62.209 61.300 -0.347 0.000 1.482 333 I CB -0.527 37.186 38.000 -0.477 0.000 1.100 333 I HN 0.089 nan 8.210 nan 0.000 0.445 334 R N 1.543 121.808 120.500 -0.392 0.000 2.080 334 R HA 0.129 4.466 4.340 -0.006 0.000 0.222 334 R C 1.962 178.111 176.300 -0.252 0.000 1.107 334 R CA 1.476 57.326 56.100 -0.417 0.000 0.980 334 R CB -0.333 29.458 30.300 -0.847 0.000 0.879 334 R HN 0.479 nan 8.270 nan 0.000 0.439 335 L N -0.261 120.839 121.223 -0.206 0.000 2.145 335 L HA 0.171 4.507 4.340 -0.006 0.000 0.201 335 L C 1.334 178.181 176.870 -0.039 0.000 1.075 335 L CA 0.681 55.439 54.840 -0.137 0.000 0.773 335 L CB -0.707 41.209 42.059 -0.239 0.000 0.936 335 L HN 0.444 nan 8.230 nan 0.000 0.451 336 G N -0.668 108.137 108.800 0.009 0.000 2.752 336 G HA2 -0.302 3.654 3.960 -0.006 0.000 0.234 336 G HA3 -0.302 3.654 3.960 -0.006 0.000 0.234 336 G C 0.432 175.369 174.900 0.062 0.000 1.367 336 G CA 0.219 45.334 45.100 0.025 0.000 0.879 336 G HN 0.304 nan 8.290 nan 0.000 0.563 337 H N 0.318 119.447 119.070 0.098 0.000 2.319 337 H HA -0.120 4.432 4.556 -0.006 0.000 0.297 337 H C 2.466 177.828 175.328 0.055 0.000 1.097 337 H CA 2.131 58.275 56.048 0.159 0.000 1.285 337 H CB -0.062 29.822 29.762 0.203 0.000 1.368 337 H HN 0.717 nan 8.280 nan 0.000 0.495 338 E N 0.349 120.646 120.200 0.162 0.000 2.049 338 E HA -0.155 4.192 4.350 -0.006 0.000 0.198 338 E C 2.537 179.137 176.600 0.001 0.000 1.007 338 E CA 1.200 57.643 56.400 0.073 0.000 0.809 338 E CB -0.283 29.445 29.700 0.045 0.000 0.749 338 E HN 0.457 nan 8.360 nan 0.000 0.450 339 G N -0.489 108.288 108.800 -0.038 0.000 2.421 339 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.216 339 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.216 339 G C 1.246 176.018 174.900 -0.212 0.000 1.171 339 G CA 1.071 46.098 45.100 -0.122 0.000 0.775 339 G HN 0.330 nan 8.290 nan 0.000 0.543 340 Y N 0.342 120.422 120.300 -0.367 0.000 2.224 340 Y HA -0.047 4.500 4.550 -0.006 0.000 0.289 340 Y C 3.005 178.641 175.900 -0.441 0.000 1.146 340 Y CA 1.632 59.377 58.100 -0.593 0.000 1.182 340 Y CB -0.110 37.505 38.460 -1.409 0.000 0.983 340 Y HN 0.051 nan 8.280 nan 0.000 0.524 341 R N 0.383 120.791 120.500 -0.154 0.000 2.073 341 R HA -0.182 4.155 4.340 -0.006 0.000 0.234 341 R C 1.826 178.129 176.300 0.005 0.000 1.134 341 R CA 1.653 57.771 56.100 0.030 0.000 0.952 341 R CB -0.219 30.151 30.300 0.115 0.000 0.850 341 R HN 0.342 nan 8.270 nan 0.000 0.433 342 N N 0.171 118.856 118.700 -0.026 0.000 2.104 342 N HA -0.146 4.591 4.740 -0.006 0.000 0.190 342 N C 1.829 177.319 175.510 -0.032 0.000 1.024 342 N CA 1.326 54.360 53.050 -0.027 0.000 0.853 342 N CB -0.392 38.072 38.487 -0.039 0.000 1.008 342 N HN 0.055 nan 8.380 nan 0.000 0.424 343 V N 1.504 121.380 119.914 -0.064 0.000 2.343 343 V HA -0.187 3.929 4.120 -0.006 0.000 0.247 343 V C 2.332 178.443 176.094 0.028 0.000 1.051 343 V CA 1.227 63.501 62.300 -0.043 0.000 1.036 343 V CB -0.357 31.401 31.823 -0.108 0.000 0.654 343 V HN 0.239 nan 8.190 nan 0.000 0.451 344 M N -0.490 119.139 119.600 0.047 0.000 2.132 344 M HA -0.129 4.347 4.480 -0.006 0.000 0.263 344 M C 2.116 178.442 176.300 0.044 0.000 1.065 344 M CA 1.461 56.810 55.300 0.081 0.000 1.122 344 M CB -1.300 31.367 32.600 0.112 0.000 1.365 344 M HN 0.434 nan 8.290 nan 0.000 0.411 345 E N 0.305 120.520 120.200 0.026 0.000 2.077 345 E HA -0.190 4.156 4.350 -0.006 0.000 0.193 345 E C 1.849 178.463 176.600 0.022 0.000 0.989 345 E CA 1.026 57.436 56.400 0.016 0.000 0.800 345 E CB -0.161 29.546 29.700 0.012 0.000 0.746 345 E HN 0.480 nan 8.360 nan 0.000 0.452 346 N N 0.458 119.170 118.700 0.021 0.000 2.120 346 N HA -0.138 4.598 4.740 -0.006 0.000 0.188 346 N C 1.812 177.354 175.510 0.052 0.000 1.024 346 N CA 0.959 54.022 53.050 0.022 0.000 0.852 346 N CB -0.599 37.891 38.487 0.004 0.000 1.003 346 N HN 0.202 nan 8.380 nan 0.000 0.424 347 C N 0.499 119.846 119.300 0.077 0.000 2.446 347 C HA -0.003 4.453 4.460 -0.006 0.000 0.277 347 C C 2.739 177.778 174.990 0.082 0.000 1.275 347 C CA 0.213 59.300 59.018 0.115 0.000 1.727 347 C CB -0.832 27.013 27.740 0.175 0.000 2.010 347 C HN 0.481 nan 8.230 nan 0.000 0.486 348 R N 1.016 121.548 120.500 0.054 0.000 2.081 348 R HA -0.166 4.171 4.340 -0.006 0.000 0.235 348 R C 2.108 178.428 176.300 0.033 0.000 1.131 348 R CA 1.886 58.008 56.100 0.037 0.000 0.960 348 R CB -0.331 29.987 30.300 0.031 0.000 0.856 348 R HN 0.447 nan 8.270 nan 0.000 0.436 349 E N 0.819 121.038 120.200 0.032 0.000 2.058 349 E HA -0.180 4.167 4.350 -0.006 0.000 0.194 349 E C 1.595 178.211 176.600 0.028 0.000 0.997 349 E CA 1.714 58.128 56.400 0.023 0.000 0.801 349 E CB -0.199 29.510 29.700 0.016 0.000 0.746 349 E HN 0.326 nan 8.360 nan 0.000 0.450 350 N N -0.170 118.562 118.700 0.054 0.000 2.223 350 N HA -0.152 4.584 4.740 -0.006 0.000 0.185 350 N C 1.761 177.314 175.510 0.072 0.000 1.016 350 N CA 1.192 54.294 53.050 0.087 0.000 0.863 350 N CB -0.309 38.289 38.487 0.186 0.000 0.983 350 N HN 0.350 nan 8.380 nan 0.000 0.429 351 M N 0.479 120.104 119.600 0.042 0.000 2.086 351 M HA -0.106 4.371 4.480 -0.006 0.000 0.261 351 M C 1.774 178.062 176.300 -0.019 0.000 1.067 351 M CA 1.373 56.672 55.300 -0.000 0.000 1.116 351 M CB -0.056 32.542 32.600 -0.003 0.000 1.348 351 M HN -0.007 nan 8.290 nan 0.000 0.407 352 I N -0.227 120.337 120.570 -0.010 0.000 2.163 352 I HA -0.281 3.886 4.170 -0.006 0.000 0.243 352 I C 2.303 178.402 176.117 -0.031 0.000 1.085 352 I CA 1.135 62.423 61.300 -0.020 0.000 1.347 352 I CB -0.574 37.421 38.000 -0.009 0.000 1.044 352 I HN 0.165 nan 8.210 nan 0.000 0.408 353 V N 0.851 120.753 119.914 -0.020 0.000 2.332 353 V HA -0.283 3.834 4.120 -0.006 0.000 0.248 353 V C 2.390 178.453 176.094 -0.053 0.000 1.055 353 V CA 1.882 64.165 62.300 -0.029 0.000 1.038 353 V CB -0.580 31.233 31.823 -0.016 0.000 0.651 353 V HN 0.388 nan 8.190 nan 0.000 0.450 354 L N 0.196 121.387 121.223 -0.053 0.000 2.109 354 L HA -0.076 4.261 4.340 -0.006 0.000 0.207 354 L C 2.513 179.282 176.870 -0.170 0.000 1.086 354 L CA 1.897 56.671 54.840 -0.110 0.000 0.760 354 L CB -0.859 41.141 42.059 -0.099 0.000 0.910 354 L HN 0.197 nan 8.230 nan 0.000 0.437 355 R N -0.144 120.276 120.500 -0.133 0.000 2.080 355 R HA -0.195 4.142 4.340 -0.006 0.000 0.236 355 R C 2.110 178.334 176.300 -0.127 0.000 1.137 355 R CA 2.084 58.098 56.100 -0.143 0.000 0.943 355 R CB -0.304 29.944 30.300 -0.088 0.000 0.846 355 R HN 0.544 nan 8.270 nan 0.000 0.431 356 E N -0.812 119.336 120.200 -0.087 0.000 2.038 356 E HA -0.162 4.185 4.350 -0.006 0.000 0.195 356 E C 1.953 178.507 176.600 -0.077 0.000 1.000 356 E CA 1.221 57.581 56.400 -0.067 0.000 0.803 356 E CB -0.381 29.290 29.700 -0.049 0.000 0.750 356 E HN 0.607 nan 8.360 nan 0.000 0.448 357 G N 1.218 109.962 108.800 -0.093 0.000 2.475 357 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.220 357 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.220 357 G C 1.539 176.378 174.900 -0.102 0.000 1.125 357 G CA 0.708 45.751 45.100 -0.095 0.000 0.755 357 G HN 0.097 nan 8.290 nan 0.000 0.565 358 L N -0.420 120.704 121.223 -0.164 0.000 2.209 358 L HA 0.100 4.437 4.340 -0.006 0.000 0.207 358 L C 2.753 179.623 176.870 -0.000 0.000 1.094 358 L CA 0.647 55.392 54.840 -0.158 0.000 0.790 358 L CB -0.285 41.457 42.059 -0.528 0.000 0.932 358 L HN 0.250 nan 8.230 nan 0.000 0.447 359 E N 0.472 120.646 120.200 -0.043 0.000 2.106 359 E HA -0.242 4.104 4.350 -0.006 0.000 0.192 359 E C 2.024 178.619 176.600 -0.009 0.000 0.984 359 E CA 0.836 57.230 56.400 -0.011 0.000 0.806 359 E CB 0.049 29.733 29.700 -0.026 0.000 0.750 359 E HN 0.287 nan 8.360 nan 0.000 0.458 360 K N 0.799 121.186 120.400 -0.021 0.000 2.209 360 K HA -0.129 4.188 4.320 -0.006 0.000 0.204 360 K C 2.071 178.659 176.600 -0.020 0.000 1.048 360 K CA 1.647 57.921 56.287 -0.022 0.000 0.940 360 K CB 0.004 32.487 32.500 -0.028 0.000 0.729 360 K HN 0.165 nan 8.250 nan 0.000 0.451 361 T N -2.290 112.258 114.554 -0.010 0.000 3.067 361 T HA 0.024 4.371 4.350 -0.006 0.000 0.261 361 T C 0.253 174.910 174.700 -0.072 0.000 1.110 361 T CA 0.608 62.690 62.100 -0.030 0.000 1.113 361 T CB -0.214 68.654 68.868 0.001 0.000 0.917 361 T HN 0.395 nan 8.240 nan 0.000 0.499 362 E N 0.256 120.426 120.200 -0.050 0.000 2.660 362 E HA -0.255 4.092 4.350 -0.006 0.000 0.260 362 E C 1.026 177.542 176.600 -0.140 0.000 1.122 362 E CA 0.582 56.944 56.400 -0.064 0.000 0.755 362 E CB -1.043 28.627 29.700 -0.050 0.000 1.345 362 E HN 0.617 nan 8.360 nan 0.000 0.421 363 R N -0.759 119.568 120.500 -0.289 0.000 2.282 363 R HA 0.213 4.549 4.340 -0.006 0.000 0.195 363 R C 0.318 176.217 176.300 -0.669 0.000 0.909 363 R CA 0.426 56.178 56.100 -0.581 0.000 1.039 363 R CB 0.486 30.213 30.300 -0.955 0.000 1.015 363 R HN -0.003 nan 8.270 nan 0.000 0.513 364 F N -0.188 119.763 119.950 0.001 0.000 2.598 364 F HA 0.389 4.912 4.527 -0.007 0.000 0.327 364 F C -0.007 175.812 175.800 0.032 0.000 1.057 364 F CA -1.362 56.663 58.000 0.042 0.000 0.957 364 F CB 1.113 40.145 39.000 0.053 0.000 1.278 364 F HN -0.277 nan 8.300 nan 0.000 0.484 365 N N 2.087 120.951 118.700 0.273 0.000 2.469 365 N HA 0.300 5.037 4.740 -0.006 0.000 0.253 365 N C -0.846 174.759 175.510 0.159 0.000 0.970 365 N CA -0.430 52.716 53.050 0.160 0.000 0.940 365 N CB 1.241 39.797 38.487 0.115 0.000 1.128 365 N HN 0.339 nan 8.380 nan 0.000 0.503 366 I N 2.387 123.023 120.570 0.110 0.000 2.578 366 I HA -0.034 4.133 4.170 -0.006 0.000 0.286 366 I C 1.473 177.619 176.117 0.049 0.000 1.126 366 I CA 0.235 61.582 61.300 0.077 0.000 1.380 366 I CB 0.179 38.194 38.000 0.025 0.000 1.408 366 I HN 0.241 nan 8.210 nan 0.000 0.532 367 V N 6.277 126.201 119.914 0.018 0.000 3.647 367 V HA 0.052 4.168 4.120 -0.006 0.000 0.279 367 V C 1.141 177.202 176.094 -0.055 0.000 1.314 367 V CA 0.384 62.661 62.300 -0.038 0.000 1.125 367 V CB 0.211 31.918 31.823 -0.193 0.000 0.907 367 V HN 0.869 nan 8.190 nan 0.000 0.434 368 S N 0.221 115.901 115.700 -0.033 0.000 2.681 368 S HA 0.622 5.088 4.470 -0.006 0.000 0.299 368 S C -0.327 174.250 174.600 -0.037 0.000 1.113 368 S CA -0.837 57.340 58.200 -0.038 0.000 1.013 368 S CB 1.862 65.043 63.200 -0.033 0.000 1.076 368 S HN 0.127 nan 8.310 nan 0.000 0.534 369 K N 0.771 121.132 120.400 -0.065 0.000 2.127 369 K HA 0.341 4.658 4.320 -0.006 0.000 0.240 369 K C 0.392 176.937 176.600 -0.092 0.000 1.024 369 K CA -0.699 55.538 56.287 -0.085 0.000 0.918 369 K CB 0.340 32.763 32.500 -0.128 0.000 1.108 369 K HN 0.611 nan 8.250 nan 0.000 0.485 370 D N 0.750 121.095 120.400 -0.091 0.000 2.123 370 D HA -0.070 4.567 4.640 -0.006 0.000 0.200 370 D C -0.049 176.195 176.300 -0.093 0.000 0.976 370 D CA 1.403 55.358 54.000 -0.074 0.000 0.831 370 D CB 0.370 41.136 40.800 -0.056 0.000 0.974 370 D HN 0.335 nan 8.370 nan 0.000 0.469 371 E N -0.340 119.757 120.200 -0.171 0.000 2.221 371 E HA 0.624 4.970 4.350 -0.006 0.000 0.268 371 E C 0.764 177.086 176.600 -0.464 0.000 0.933 371 E CA -0.660 55.589 56.400 -0.252 0.000 0.809 371 E CB 2.215 31.669 29.700 -0.411 0.000 1.190 371 E HN 0.131 nan 8.360 nan 0.000 0.406 372 G N -0.063 108.395 108.800 -0.570 0.000 2.236 372 G HA2 -0.112 3.845 3.960 -0.006 0.000 0.231 372 G HA3 -0.112 3.845 3.960 -0.006 0.000 0.231 372 G C -1.020 173.566 174.900 -0.522 0.000 1.334 372 G CA -0.527 43.869 45.100 -1.173 0.000 1.137 372 G HN 0.339 nan 8.290 nan 0.000 0.482 373 V N 2.731 122.454 119.914 -0.318 0.000 2.585 373 V HA 0.338 4.454 4.120 -0.006 0.000 0.296 373 V C -1.633 174.441 176.094 -0.034 0.000 1.035 373 V CA -0.185 62.090 62.300 -0.042 0.000 1.084 373 V CB 1.175 33.096 31.823 0.164 0.000 0.953 373 V HN 0.491 nan 8.190 nan 0.000 0.483 374 P HA 0.224 nan 4.420 nan 0.000 0.262 374 P C -0.854 176.475 177.300 0.047 0.000 1.455 374 P CA 0.210 63.320 63.100 0.017 0.000 1.217 374 P CB -0.160 31.572 31.700 0.053 0.000 1.625 375 L N 0.672 121.899 121.223 0.007 0.000 2.765 375 L HA 0.766 5.103 4.340 -0.006 0.000 0.263 375 L C -1.383 175.470 176.870 -0.029 0.000 1.068 375 L CA -1.178 53.646 54.840 -0.027 0.000 0.903 375 L CB 1.270 43.325 42.059 -0.007 0.000 1.512 375 L HN -0.209 nan 8.230 nan 0.000 0.404 376 V N 0.787 120.684 119.914 -0.028 0.000 2.482 376 V HA 0.893 5.009 4.120 -0.006 0.000 0.295 376 V C -0.114 176.040 176.094 0.100 0.000 1.026 376 V CA -0.082 62.233 62.300 0.025 0.000 0.856 376 V CB 1.259 33.078 31.823 -0.007 0.000 1.001 376 V HN 1.162 nan 8.190 nan 0.000 0.424 377 A N 5.939 128.793 122.820 0.056 0.000 2.303 377 A HA 1.019 5.335 4.320 -0.006 0.000 0.320 377 A C -0.899 176.690 177.584 0.009 0.000 1.192 377 A CA -0.386 51.610 52.037 -0.068 0.000 0.821 377 A CB 0.750 19.675 19.000 -0.126 0.000 1.188 377 A HN 1.095 nan 8.150 nan 0.000 0.492 378 F N -0.165 119.642 119.950 -0.239 0.000 2.631 378 F HA 0.832 5.356 4.527 -0.006 0.000 0.308 378 F C -0.265 175.436 175.800 -0.165 0.000 1.097 378 F CA -0.907 56.978 58.000 -0.192 0.000 0.952 378 F CB 1.173 40.031 39.000 -0.237 0.000 1.307 378 F HN 0.313 nan 8.300 nan 0.000 0.450 379 S N 1.372 117.122 115.700 0.084 0.000 2.648 379 S HA 0.685 5.151 4.470 -0.006 0.000 0.305 379 S C -0.819 173.952 174.600 0.284 0.000 1.094 379 S CA -0.872 57.359 58.200 0.052 0.000 0.983 379 S CB 1.795 64.989 63.200 -0.010 0.000 1.101 379 S HN 0.677 nan 8.310 nan 0.000 0.514 380 L N 2.177 123.528 121.223 0.213 0.000 2.319 380 L HA 0.289 4.626 4.340 -0.006 0.000 0.280 380 L C 0.215 177.132 176.870 0.078 0.000 1.099 380 L CA -0.221 54.727 54.840 0.180 0.000 0.828 380 L CB 0.418 42.555 42.059 0.130 0.000 1.150 380 L HN 0.489 nan 8.230 nan 0.000 0.442 381 K N 3.251 123.662 120.400 0.019 0.000 2.402 381 K HA 0.016 4.333 4.320 -0.006 0.000 0.285 381 K C -0.232 176.366 176.600 -0.003 0.000 1.054 381 K CA 0.215 56.505 56.287 0.004 0.000 1.001 381 K CB 0.083 32.565 32.500 -0.030 0.000 0.946 381 K HN 0.556 nan 8.250 nan 0.000 0.473 382 D N 2.410 122.822 120.400 0.020 0.000 3.830 382 D HA -0.135 4.501 4.640 -0.006 0.000 0.247 382 D C -0.926 175.392 176.300 0.030 0.000 1.073 382 D CA 0.413 54.424 54.000 0.019 0.000 1.116 382 D CB -0.975 39.827 40.800 0.003 0.000 0.909 382 D HN 0.423 nan 8.370 nan 0.000 0.418 383 S N 1.152 116.879 115.700 0.046 0.000 2.930 383 S HA 0.172 4.638 4.470 -0.006 0.000 0.257 383 S C 1.708 176.336 174.600 0.046 0.000 1.208 383 S CA 0.166 58.404 58.200 0.062 0.000 1.233 383 S CB 0.045 63.291 63.200 0.077 0.000 0.900 383 S HN 0.597 nan 8.310 nan 0.000 0.472 384 S N 1.281 116.993 115.700 0.020 0.000 2.309 384 S HA -0.109 4.358 4.470 -0.006 0.000 0.206 384 S C 2.254 176.820 174.600 -0.056 0.000 1.028 384 S CA 0.925 59.120 58.200 -0.009 0.000 0.972 384 S CB -1.152 62.038 63.200 -0.016 0.000 0.961 384 S HN 0.800 nan 8.310 nan 0.000 0.449 385 C N 1.294 120.521 119.300 -0.121 0.000 2.448 385 C HA 0.324 4.781 4.460 -0.006 0.000 0.280 385 C C 0.880 175.517 174.990 -0.588 0.000 1.398 385 C CA -0.550 58.264 59.018 -0.340 0.000 1.774 385 C CB -1.683 25.821 27.740 -0.393 0.000 1.888 385 C HN 0.568 nan 8.230 nan 0.000 0.519 386 H N 0.540 119.636 119.070 0.043 0.000 2.894 386 H HA 0.467 5.028 4.556 0.007 0.000 0.367 386 H C -0.424 174.952 175.328 0.080 0.000 1.144 386 H CA 0.315 56.400 56.048 0.061 0.000 1.180 386 H CB 1.830 31.626 29.762 0.057 0.000 1.758 386 H HN 0.369 nan 8.280 nan 0.000 0.541 387 T N -1.096 113.599 114.554 0.236 0.000 2.944 387 T HA 0.217 4.563 4.350 -0.006 0.000 0.284 387 T C 0.991 175.801 174.700 0.183 0.000 1.010 387 T CA -0.773 61.459 62.100 0.220 0.000 1.025 387 T CB 1.800 70.852 68.868 0.306 0.000 1.079 387 T HN 0.389 nan 8.240 nan 0.000 0.516 388 E N 0.129 120.370 120.200 0.069 0.000 2.204 388 E HA 0.056 4.403 4.350 -0.006 0.000 0.195 388 E C 1.206 177.721 176.600 -0.141 0.000 0.990 388 E CA 1.095 57.432 56.400 -0.104 0.000 0.821 388 E CB -0.578 28.924 29.700 -0.331 0.000 0.750 388 E HN 0.726 nan 8.360 nan 0.000 0.477 389 F N 1.145 121.105 119.950 0.017 0.000 2.186 389 F HA -0.104 4.421 4.527 -0.003 0.000 0.299 389 F C 2.045 177.874 175.800 0.048 0.000 1.090 389 F CA 1.081 59.098 58.000 0.027 0.000 1.307 389 F CB -0.245 38.775 39.000 0.032 0.000 1.019 389 F HN 0.033 nan 8.300 nan 0.000 0.489 390 E N 0.538 120.885 120.200 0.245 0.000 2.077 390 E HA -0.184 4.162 4.350 -0.006 0.000 0.193 390 E C 2.283 178.959 176.600 0.126 0.000 0.989 390 E CA 1.395 57.900 56.400 0.175 0.000 0.800 390 E CB -0.300 29.509 29.700 0.182 0.000 0.746 390 E HN 0.436 nan 8.360 nan 0.000 0.452 391 I N 0.815 121.447 120.570 0.104 0.000 2.286 391 I HA -0.254 3.913 4.170 -0.006 0.000 0.248 391 I C 2.684 178.849 176.117 0.079 0.000 1.115 391 I CA 0.744 62.097 61.300 0.088 0.000 1.392 391 I CB -0.322 37.734 38.000 0.094 0.000 1.065 391 I HN 0.074 nan 8.210 nan 0.000 0.418 392 S N 0.783 116.514 115.700 0.052 0.000 2.356 392 S HA -0.217 4.250 4.470 -0.006 0.000 0.223 392 S C 1.745 176.409 174.600 0.107 0.000 1.032 392 S CA 1.798 60.031 58.200 0.054 0.000 1.005 392 S CB -0.248 62.963 63.200 0.018 0.000 0.867 392 S HN 0.364 nan 8.310 nan 0.000 0.449 393 D N 0.670 121.143 120.400 0.120 0.000 2.117 393 D HA -0.074 4.562 4.640 -0.006 0.000 0.197 393 D C 1.892 178.269 176.300 0.128 0.000 0.987 393 D CA 1.103 55.175 54.000 0.119 0.000 0.829 393 D CB -0.404 40.465 40.800 0.115 0.000 0.961 393 D HN 0.362 nan 8.370 nan 0.000 0.460 394 M N 0.216 119.900 119.600 0.138 0.000 2.108 394 M HA -0.091 4.386 4.480 -0.006 0.000 0.261 394 M C 2.012 178.476 176.300 0.274 0.000 1.066 394 M CA 1.098 56.502 55.300 0.173 0.000 1.107 394 M CB -0.241 32.455 32.600 0.160 0.000 1.356 394 M HN -0.045 nan 8.290 nan 0.000 0.406 395 L N -1.171 120.213 121.223 0.269 0.000 2.201 395 L HA -0.194 4.143 4.340 -0.006 0.000 0.212 395 L C 2.444 179.547 176.870 0.387 0.000 1.105 395 L CA 0.601 55.670 54.840 0.382 0.000 0.775 395 L CB -0.652 41.564 42.059 0.263 0.000 0.913 395 L HN 0.196 nan 8.230 nan 0.000 0.440 396 R N 0.626 121.267 120.500 0.235 0.000 2.117 396 R HA -0.166 4.171 4.340 -0.006 0.000 0.243 396 R C 2.262 178.625 176.300 0.105 0.000 1.143 396 R CA 1.374 57.568 56.100 0.156 0.000 0.968 396 R CB -0.552 29.810 30.300 0.103 0.000 0.863 396 R HN 0.437 nan 8.270 nan 0.000 0.444 397 R N -0.911 119.638 120.500 0.080 0.000 2.120 397 R HA -0.138 4.198 4.340 -0.006 0.000 0.234 397 R C 1.838 178.032 176.300 -0.177 0.000 1.123 397 R CA 1.454 57.499 56.100 -0.092 0.000 0.975 397 R CB -0.281 29.893 30.300 -0.210 0.000 0.866 397 R HN 0.327 nan 8.270 nan 0.000 0.446 398 Y N -0.945 119.377 120.300 0.036 0.000 2.544 398 Y HA 0.153 4.699 4.550 -0.007 0.000 0.286 398 Y C 1.792 177.561 175.900 -0.218 0.000 1.141 398 Y CA 0.735 58.818 58.100 -0.029 0.000 1.299 398 Y CB 0.546 39.078 38.460 0.120 0.000 1.030 398 Y HN 0.299 nan 8.280 nan 0.000 0.543 399 G N -1.813 106.968 108.800 -0.033 0.000 2.201 399 G HA2 -0.237 3.720 3.960 -0.006 0.000 0.212 399 G HA3 -0.237 3.720 3.960 -0.006 0.000 0.212 399 G C -0.184 174.632 174.900 -0.140 0.000 0.994 399 G CA -0.550 44.459 45.100 -0.152 0.000 0.644 399 G HN 0.273 nan 8.290 nan 0.000 0.508 400 W N 0.765 122.136 121.300 0.118 0.000 2.238 400 W HA 0.664 5.320 4.660 -0.007 0.000 0.321 400 W C 0.793 177.350 176.519 0.064 0.000 1.293 400 W CA -0.729 56.668 57.345 0.087 0.000 1.204 400 W CB 0.585 30.094 29.460 0.081 0.000 1.167 400 W HN 0.007 nan 8.180 nan 0.000 0.553 401 I N 4.559 125.311 120.570 0.303 0.000 2.371 401 I HA 0.237 4.403 4.170 -0.006 0.000 0.282 401 I C -0.706 175.486 176.117 0.125 0.000 1.031 401 I CA -0.787 60.616 61.300 0.171 0.000 1.180 401 I CB 0.416 38.482 38.000 0.110 0.000 1.336 401 I HN 0.002 nan 8.210 nan 0.000 0.467 402 V N 8.077 128.047 119.914 0.093 0.000 2.407 402 V HA 0.391 4.508 4.120 -0.006 0.000 0.291 402 V C -2.289 173.796 176.094 -0.016 0.000 1.018 402 V CA -1.667 60.639 62.300 0.011 0.000 0.842 402 V CB 1.702 33.513 31.823 -0.020 0.000 0.996 402 V HN 0.496 nan 8.190 nan 0.000 0.426 403 P HA 0.608 nan 4.420 nan 0.000 0.281 403 P C -0.881 176.371 177.300 -0.079 0.000 1.249 403 P CA -0.360 62.752 63.100 0.021 0.000 0.810 403 P CB 1.302 33.064 31.700 0.103 0.000 1.008 404 A N 2.345 125.089 122.820 -0.125 0.000 2.365 404 A HA 0.849 5.166 4.320 -0.006 0.000 0.318 404 A C -1.547 175.880 177.584 -0.262 0.000 1.091 404 A CA -0.523 51.234 52.037 -0.466 0.000 0.763 404 A CB 0.814 19.288 19.000 -0.877 0.000 1.248 404 A HN 0.648 nan 8.150 nan 0.000 0.442 405 Y N -1.269 118.820 120.300 -0.353 0.000 2.565 405 Y HA 0.658 5.205 4.550 -0.005 0.000 0.330 405 Y C -0.153 175.706 175.900 -0.068 0.000 1.150 405 Y CA -0.693 57.350 58.100 -0.095 0.000 1.055 405 Y CB 0.551 38.992 38.460 -0.032 0.000 1.337 405 Y HN 0.744 nan 8.280 nan 0.000 0.457 406 T N 1.243 115.921 114.554 0.207 0.000 2.889 406 T HA 0.467 4.813 4.350 -0.006 0.000 0.291 406 T C 0.355 175.154 174.700 0.165 0.000 0.995 406 T CA -0.908 61.266 62.100 0.123 0.000 1.092 406 T CB 0.733 69.699 68.868 0.163 0.000 0.954 406 T HN 0.667 nan 8.240 nan 0.000 0.506 407 M N 2.486 122.135 119.600 0.083 0.000 2.219 407 M HA 0.265 4.742 4.480 -0.006 0.000 0.307 407 M C -2.164 174.209 176.300 0.122 0.000 1.116 407 M CA -2.249 53.124 55.300 0.122 0.000 1.181 407 M CB -0.870 31.799 32.600 0.115 0.000 1.410 407 M HN 0.483 nan 8.290 nan 0.000 0.454 408 P HA 0.320 nan 4.420 nan 0.000 0.276 408 P C -2.519 174.838 177.300 0.094 0.000 1.252 408 P CA -1.278 61.883 63.100 0.102 0.000 0.802 408 P CB -0.450 31.306 31.700 0.094 0.000 1.035 409 P HA 0.011 nan 4.420 nan 0.000 0.265 409 P C -0.272 177.070 177.300 0.069 0.000 1.187 409 P CA 0.613 63.758 63.100 0.076 0.000 0.766 409 P CB 0.029 31.766 31.700 0.062 0.000 0.820 410 N N 2.077 120.818 118.700 0.068 0.000 3.131 410 N HA 0.303 5.040 4.740 -0.006 0.000 0.312 410 N C -0.023 175.562 175.510 0.127 0.000 1.433 410 N CA -0.084 53.022 53.050 0.093 0.000 1.141 410 N CB 0.212 38.746 38.487 0.078 0.000 1.431 410 N HN 0.334 nan 8.380 nan 0.000 0.523 411 A N 0.095 122.962 122.820 0.079 0.000 2.585 411 A HA 0.133 4.450 4.320 -0.006 0.000 0.281 411 A C 1.147 178.666 177.584 -0.108 0.000 0.945 411 A CA -0.287 51.705 52.037 -0.074 0.000 1.031 411 A CB 0.218 19.234 19.000 0.026 0.000 1.221 411 A HN 0.181 nan 8.150 nan 0.000 0.496 412 Q N 0.179 120.007 119.800 0.046 0.000 2.439 412 Q HA -0.155 4.181 4.340 -0.006 0.000 0.211 412 Q C 1.438 177.488 176.000 0.083 0.000 0.978 412 Q CA 1.399 57.248 55.803 0.076 0.000 0.897 412 Q CB -0.247 28.558 28.738 0.111 0.000 0.956 412 Q HN 0.992 nan 8.270 nan 0.000 0.483 413 H N -1.172 117.950 119.070 0.087 0.000 2.539 413 H HA 0.128 4.680 4.556 -0.007 0.000 0.267 413 H C 0.134 175.511 175.328 0.081 0.000 0.982 413 H CA -0.038 56.057 56.048 0.077 0.000 1.146 413 H CB 0.372 30.172 29.762 0.064 0.000 1.382 413 H HN 0.046 nan 8.280 nan 0.000 0.577 414 I N 3.042 123.470 120.570 -0.238 0.000 2.330 414 I HA 0.201 4.367 4.170 -0.006 0.000 0.289 414 I C -0.105 175.951 176.117 -0.102 0.000 1.001 414 I CA -0.344 60.871 61.300 -0.141 0.000 1.193 414 I CB 1.407 39.325 38.000 -0.136 0.000 1.345 414 I HN -0.013 nan 8.210 nan 0.000 0.461 415 T N 6.339 120.831 114.554 -0.103 0.000 2.807 415 T HA 0.646 4.993 4.350 -0.006 0.000 0.279 415 T C -0.015 174.474 174.700 -0.351 0.000 0.993 415 T CA -0.564 61.419 62.100 -0.196 0.000 0.970 415 T CB 2.142 70.957 68.868 -0.088 0.000 0.950 415 T HN 0.456 nan 8.240 nan 0.000 0.441 416 V N 1.628 121.181 119.914 -0.602 0.000 3.001 416 V HA 0.785 4.902 4.120 -0.006 0.000 0.314 416 V C -1.043 174.503 176.094 -0.914 0.000 1.099 416 V CA -1.256 60.617 62.300 -0.711 0.000 0.989 416 V CB 1.652 33.052 31.823 -0.705 0.000 1.040 416 V HN 0.785 nan 8.190 nan 0.000 0.434 417 L N 2.846 123.479 121.223 -0.983 0.000 2.325 417 L HA 0.713 5.049 4.340 -0.006 0.000 0.278 417 L C 0.093 176.432 176.870 -0.886 0.000 1.023 417 L CA -0.569 53.669 54.840 -1.003 0.000 0.811 417 L CB 1.723 43.006 42.059 -1.293 0.000 1.249 417 L HN 0.794 nan 8.230 nan 0.000 0.431 418 R N 2.006 122.245 120.500 -0.436 0.000 2.561 418 R HA 0.687 5.024 4.340 -0.006 0.000 0.297 418 R C -1.838 174.378 176.300 -0.140 0.000 0.969 418 R CA -0.550 55.435 56.100 -0.191 0.000 0.879 418 R CB 2.094 32.432 30.300 0.063 0.000 1.178 418 R HN 0.409 nan 8.270 nan 0.000 0.445 419 V N 5.264 125.114 119.914 -0.107 0.000 2.376 419 V HA 0.274 4.391 4.120 -0.006 0.000 0.287 419 V C -0.277 175.671 176.094 -0.243 0.000 1.015 419 V CA -0.808 61.387 62.300 -0.174 0.000 0.834 419 V CB 1.732 33.458 31.823 -0.163 0.000 1.001 419 V HN 0.511 nan 8.190 nan 0.000 0.428 420 V N 6.101 125.816 119.914 -0.332 0.000 2.461 420 V HA 0.360 4.476 4.120 -0.006 0.000 0.275 420 V C 0.174 176.051 176.094 -0.361 0.000 1.047 420 V CA -0.395 61.681 62.300 -0.374 0.000 0.955 420 V CB 1.372 32.817 31.823 -0.630 0.000 0.988 420 V HN 0.561 nan 8.190 nan 0.000 0.471 421 I N 6.151 126.588 120.570 -0.222 0.000 2.297 421 I HA 0.453 4.620 4.170 -0.006 0.000 0.291 421 I C 0.607 176.741 176.117 0.028 0.000 1.033 421 I CA 0.058 61.235 61.300 -0.204 0.000 1.253 421 I CB 0.496 38.455 38.000 -0.067 0.000 1.396 421 I HN 0.638 nan 8.210 nan 0.000 0.476 422 R N 3.512 124.006 120.500 -0.010 0.000 2.705 422 R HA 0.276 4.613 4.340 -0.006 0.000 0.246 422 R C 1.231 177.596 176.300 0.107 0.000 1.142 422 R CA -0.793 55.317 56.100 0.017 0.000 1.114 422 R CB 1.357 31.616 30.300 -0.068 0.000 1.256 422 R HN 0.543 nan 8.270 nan 0.000 0.536 423 E N 1.077 121.316 120.200 0.065 0.000 2.085 423 E HA -0.218 4.128 4.350 -0.006 0.000 0.194 423 E C 0.214 176.818 176.600 0.007 0.000 0.994 423 E CA 1.852 58.286 56.400 0.056 0.000 0.801 423 E CB 0.032 29.759 29.700 0.044 0.000 0.743 423 E HN 0.564 nan 8.360 nan 0.000 0.453 424 D N -0.471 119.942 120.400 0.021 0.000 2.434 424 D HA -0.047 4.590 4.640 -0.006 0.000 0.232 424 D C -0.554 175.762 176.300 0.026 0.000 1.166 424 D CA -0.350 53.596 54.000 -0.090 0.000 0.830 424 D CB -0.738 40.020 40.800 -0.070 0.000 0.960 424 D HN 0.070 nan 8.370 nan 0.000 0.497 425 F N 2.371 122.282 119.950 -0.065 0.000 2.307 425 F HA 0.314 4.838 4.527 -0.006 0.000 0.369 425 F C 0.298 176.074 175.800 -0.040 0.000 1.076 425 F CA -1.029 56.956 58.000 -0.025 0.000 1.149 425 F CB 0.557 39.558 39.000 0.002 0.000 1.410 425 F HN -0.096 nan 8.300 nan 0.000 0.481 426 S N 3.719 119.205 115.700 -0.357 0.000 2.634 426 S HA 0.270 4.737 4.470 -0.006 0.000 0.261 426 S C 1.340 175.715 174.600 -0.375 0.000 1.271 426 S CA -0.676 57.351 58.200 -0.288 0.000 0.985 426 S CB 1.359 64.420 63.200 -0.231 0.000 0.968 426 S HN 0.747 nan 8.310 nan 0.000 0.568 427 R N 0.503 120.877 120.500 -0.210 0.000 2.120 427 R HA -0.050 4.287 4.340 -0.006 0.000 0.234 427 R C 2.074 178.260 176.300 -0.189 0.000 1.123 427 R CA 2.264 58.264 56.100 -0.167 0.000 0.975 427 R CB -1.589 28.654 30.300 -0.096 0.000 0.866 427 R HN 0.852 nan 8.270 nan 0.000 0.446 428 T N 0.907 115.351 114.554 -0.182 0.000 2.684 428 T HA -0.131 4.216 4.350 -0.006 0.000 0.267 428 T C 1.422 176.032 174.700 -0.149 0.000 1.036 428 T CA 1.369 63.388 62.100 -0.137 0.000 1.148 428 T CB -0.201 68.600 68.868 -0.112 0.000 0.863 428 T HN 0.050 nan 8.240 nan 0.000 0.436 429 L N 1.092 122.147 121.223 -0.280 0.000 2.056 429 L HA 0.165 4.501 4.340 -0.006 0.000 0.207 429 L C 2.834 179.510 176.870 -0.323 0.000 1.078 429 L CA 1.318 56.010 54.840 -0.248 0.000 0.749 429 L CB -1.461 40.310 42.059 -0.480 0.000 0.901 429 L HN 0.248 nan 8.230 nan 0.000 0.433 430 A N -0.691 121.804 122.820 -0.541 0.000 1.883 430 A HA -0.241 4.076 4.320 -0.006 0.000 0.217 430 A C 2.251 179.780 177.584 -0.092 0.000 1.186 430 A CA 1.873 53.831 52.037 -0.133 0.000 0.624 430 A CB -0.504 18.485 19.000 -0.017 0.000 0.822 430 A HN 0.507 nan 8.150 nan 0.000 0.444 431 E N -0.799 119.340 120.200 -0.102 0.000 2.107 431 E HA -0.129 4.218 4.350 -0.006 0.000 0.191 431 E C 2.296 178.861 176.600 -0.057 0.000 0.982 431 E CA 0.727 57.083 56.400 -0.073 0.000 0.809 431 E CB -0.137 29.527 29.700 -0.060 0.000 0.756 431 E HN 0.520 nan 8.360 nan 0.000 0.459 432 R N 0.507 120.997 120.500 -0.016 0.000 2.148 432 R HA -0.029 4.308 4.340 -0.006 0.000 0.227 432 R C 2.447 178.751 176.300 0.007 0.000 1.103 432 R CA 0.491 56.633 56.100 0.071 0.000 0.983 432 R CB -0.174 30.260 30.300 0.222 0.000 0.874 432 R HN 0.218 nan 8.270 nan 0.000 0.451 433 L N 0.719 121.814 121.223 -0.212 0.000 2.027 433 L HA -0.151 4.185 4.340 -0.006 0.000 0.206 433 L C 2.138 178.784 176.870 -0.373 0.000 1.074 433 L CA 1.288 55.761 54.840 -0.611 0.000 0.745 433 L CB -0.170 41.458 42.059 -0.719 0.000 0.898 433 L HN 0.026 nan 8.230 nan 0.000 0.433 434 V N 0.521 120.293 119.914 -0.236 0.000 2.287 434 V HA -0.348 3.769 4.120 -0.006 0.000 0.248 434 V C 2.415 178.424 176.094 -0.140 0.000 1.053 434 V CA 2.078 64.267 62.300 -0.184 0.000 1.027 434 V CB -0.408 31.334 31.823 -0.135 0.000 0.646 434 V HN 0.365 nan 8.190 nan 0.000 0.447 435 I N 0.270 120.776 120.570 -0.108 0.000 2.163 435 I HA -0.254 3.913 4.170 -0.006 0.000 0.243 435 I C 2.211 178.262 176.117 -0.110 0.000 1.085 435 I CA 1.759 63.013 61.300 -0.077 0.000 1.347 435 I CB -0.501 37.476 38.000 -0.039 0.000 1.044 435 I HN 0.317 nan 8.210 nan 0.000 0.408 436 D N 0.611 120.915 120.400 -0.160 0.000 2.224 436 D HA -0.062 4.575 4.640 -0.006 0.000 0.205 436 D C 2.227 178.358 176.300 -0.282 0.000 0.965 436 D CA 1.055 54.873 54.000 -0.303 0.000 0.852 436 D CB -0.053 40.570 40.800 -0.295 0.000 0.947 436 D HN 0.356 nan 8.370 nan 0.000 0.494 437 I N 0.827 121.273 120.570 -0.207 0.000 2.353 437 I HA -0.192 3.974 4.170 -0.006 0.000 0.248 437 I C 2.088 178.185 176.117 -0.032 0.000 1.119 437 I CA 0.963 62.192 61.300 -0.117 0.000 1.417 437 I CB -0.088 37.826 38.000 -0.143 0.000 1.078 437 I HN -0.032 nan 8.210 nan 0.000 0.421 438 E N 0.980 121.153 120.200 -0.045 0.000 2.077 438 E HA -0.220 4.127 4.350 -0.006 0.000 0.193 438 E C 2.129 178.719 176.600 -0.016 0.000 0.989 438 E CA 1.065 57.458 56.400 -0.013 0.000 0.800 438 E CB -0.003 29.683 29.700 -0.024 0.000 0.746 438 E HN 0.405 nan 8.360 nan 0.000 0.452 439 K N 0.483 120.859 120.400 -0.041 0.000 2.063 439 K HA -0.135 4.181 4.320 -0.006 0.000 0.208 439 K C 2.173 178.786 176.600 0.022 0.000 1.048 439 K CA 1.154 57.435 56.287 -0.010 0.000 0.928 439 K CB -0.134 32.349 32.500 -0.027 0.000 0.713 439 K HN -0.005 nan 8.250 nan 0.000 0.442 440 V N 1.398 121.315 119.914 0.004 0.000 2.427 440 V HA -0.239 3.878 4.120 -0.006 0.000 0.248 440 V C 2.237 178.344 176.094 0.021 0.000 1.051 440 V CA 1.378 63.709 62.300 0.053 0.000 1.048 440 V CB -0.318 31.542 31.823 0.062 0.000 0.666 440 V HN 0.345 nan 8.190 nan 0.000 0.456 441 M N -0.690 118.919 119.600 0.016 0.000 2.175 441 M HA -0.095 4.381 4.480 -0.006 0.000 0.264 441 M C 2.234 178.511 176.300 -0.038 0.000 1.063 441 M CA 1.546 56.838 55.300 -0.013 0.000 1.119 441 M CB -1.261 31.341 32.600 0.003 0.000 1.377 441 M HN 0.286 nan 8.290 nan 0.000 0.415 442 R N 0.280 120.772 120.500 -0.013 0.000 2.066 442 R HA -0.110 4.226 4.340 -0.006 0.000 0.232 442 R C 2.063 178.359 176.300 -0.006 0.000 1.131 442 R CA 1.264 57.360 56.100 -0.007 0.000 0.955 442 R CB -0.326 29.978 30.300 0.007 0.000 0.851 442 R HN 0.501 nan 8.270 nan 0.000 0.432 443 E N 0.617 120.822 120.200 0.008 0.000 2.219 443 E HA -0.202 4.144 4.350 -0.006 0.000 0.198 443 E C 1.877 178.460 176.600 -0.029 0.000 0.998 443 E CA 0.961 57.369 56.400 0.014 0.000 0.818 443 E CB -0.056 29.674 29.700 0.051 0.000 0.741 443 E HN 0.340 nan 8.360 nan 0.000 0.477 444 L N 0.602 121.760 121.223 -0.108 0.000 2.209 444 L HA -0.082 4.254 4.340 -0.006 0.000 0.207 444 L C 1.499 178.271 176.870 -0.165 0.000 1.094 444 L CA 0.431 55.088 54.840 -0.306 0.000 0.790 444 L CB -0.029 41.659 42.059 -0.618 0.000 0.932 444 L HN -0.018 nan 8.230 nan 0.000 0.447 445 D N 0.385 120.753 120.400 -0.053 0.000 2.384 445 D HA -0.129 4.507 4.640 -0.006 0.000 0.222 445 D C 0.784 177.123 176.300 0.066 0.000 0.976 445 D CA 0.966 54.992 54.000 0.042 0.000 0.915 445 D CB 0.073 40.883 40.800 0.017 0.000 0.896 445 D HN 0.253 nan 8.370 nan 0.000 0.523 446 E N -0.251 119.979 120.200 0.051 0.000 2.815 446 E HA 0.332 4.679 4.350 -0.006 0.000 0.211 446 E C -0.386 176.256 176.600 0.071 0.000 1.004 446 E CA -0.076 56.356 56.400 0.054 0.000 1.173 446 E CB 0.551 30.272 29.700 0.035 0.000 1.163 446 E HN 0.110 nan 8.360 nan 0.000 0.449 447 L N 0.026 121.321 121.223 0.119 0.000 2.359 447 L HA 0.620 4.957 4.340 -0.006 0.000 0.256 447 L C -2.001 174.958 176.870 0.148 0.000 1.026 447 L CA -2.220 52.703 54.840 0.138 0.000 0.828 447 L CB 1.399 43.559 42.059 0.168 0.000 1.406 447 L HN 0.030 nan 8.230 nan 0.000 0.413 448 P HA 0.000 nan 4.420 nan 0.000 0.216 448 P CA 0.000 63.126 63.100 0.044 0.000 0.800 448 P CB 0.000 31.721 31.700 0.035 0.000 0.726