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 1fpp_1_B DATA FIRST_RESID 22 DATA SEQUENCE PLYSLRPEHA RERLQDDSVE TVTSIEQAKV EEKIQEVFSS YKFNHLVPRL DATA SEQUENCE VLQREKHFHY LKRGLRQLTD AYECLDASRP WLCYWILHSL ELLDEPIPQI DATA SEQUENCE VATDVCQFLE LCQSPDGGFG GGPGQYPHLA PTYAAVNALC IIGTEEAYNV DATA SEQUENCE INREKLLQYL YSLKQPDGSF LMHVGGEVDV RSAYCAASVA SLTNIITPDL DATA SEQUENCE FEGTAEWIAR CQNWEGGIGG VPGMEAHGGY TFCGLAALVI LKKERSLNLK DATA SEQUENCE SLLQWVTSRQ MRFEGGFQGR CNKLVDGCYS FWQAGLLPLL HRALHAQGDP DATA SEQUENCE ALSMSHWMFH QQALQEYILM CCQCPAGGLL DKPGKSRDFY HTCYCLSGLS DATA SEQUENCE IAQHFGSGAM LHDVVMGVPE NVLQPTHPVY NIGPDKVIQA TTHFLQKPVP 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 22 P HA 0.000 nan 4.420 nan 0.000 0.216 22 P C 0.000 177.269 177.300 -0.051 0.000 1.155 22 P CA 0.000 63.074 63.100 -0.043 0.000 0.800 22 P CB 0.000 31.679 31.700 -0.035 0.000 0.726 23 L N 1.645 122.812 121.223 -0.093 0.000 2.584 23 L HA 0.055 4.395 4.340 -0.000 0.000 0.272 23 L C 1.977 178.758 176.870 -0.149 0.000 1.195 23 L CA -0.187 54.577 54.840 -0.126 0.000 0.920 23 L CB 0.214 42.155 42.059 -0.196 0.000 1.173 23 L HN 0.053 nan 8.230 nan 0.000 0.489 24 Y N 3.032 123.186 120.300 -0.243 0.000 2.165 24 Y HA -0.301 4.249 4.550 -0.000 0.000 0.286 24 Y C 2.351 177.932 175.900 -0.531 0.000 1.155 24 Y CA 2.119 60.052 58.100 -0.279 0.000 1.164 24 Y CB 0.235 38.564 38.460 -0.219 0.000 0.978 24 Y HN 0.651 nan 8.280 nan 0.000 0.513 25 S N 0.211 115.493 115.700 -0.697 0.000 2.561 25 S HA 0.029 4.499 4.470 -0.000 0.000 0.225 25 S C 1.583 175.565 174.600 -1.030 0.000 0.977 25 S CA 0.906 58.282 58.200 -1.373 0.000 0.926 25 S CB -0.190 62.089 63.200 -1.535 0.000 0.769 25 S HN 0.462 nan 8.310 nan 0.000 0.533 26 L N 0.349 121.226 121.223 -0.577 0.000 2.556 26 L HA 0.219 4.559 4.340 -0.000 0.000 0.226 26 L C 0.528 177.311 176.870 -0.144 0.000 1.089 26 L CA 0.019 54.694 54.840 -0.275 0.000 0.864 26 L CB -0.134 41.824 42.059 -0.167 0.000 1.067 26 L HN 0.087 nan 8.230 nan 0.000 0.477 27 R N 1.862 122.244 120.500 -0.196 0.000 2.537 27 R HA -0.021 4.319 4.340 -0.000 0.000 0.281 27 R C -1.332 174.951 176.300 -0.028 0.000 0.988 27 R CA -1.092 54.944 56.100 -0.108 0.000 1.077 27 R CB -0.018 30.189 30.300 -0.154 0.000 0.932 27 R HN -0.075 nan 8.270 nan 0.000 0.409 28 P HA -0.205 nan 4.420 nan 0.000 0.216 28 P C 0.330 177.654 177.300 0.039 0.000 1.150 28 P CA 1.420 64.543 63.100 0.039 0.000 0.843 28 P CB 0.243 31.963 31.700 0.032 0.000 0.787 29 E N -1.290 118.917 120.200 0.012 0.000 2.118 29 E HA -0.231 4.118 4.350 -0.000 0.000 0.195 29 E C 2.014 178.622 176.600 0.014 0.000 0.992 29 E CA 1.104 57.507 56.400 0.006 0.000 0.804 29 E CB -1.467 28.226 29.700 -0.011 0.000 0.741 29 E HN 0.413 nan 8.360 nan 0.000 0.458 30 H N 0.390 119.389 119.070 -0.118 0.000 2.496 30 H HA -0.070 4.486 4.556 -0.000 0.000 0.296 30 H C 1.756 177.136 175.328 0.087 0.000 1.107 30 H CA 1.363 57.336 56.048 -0.125 0.000 1.263 30 H CB -0.192 29.406 29.762 -0.272 0.000 1.369 30 H HN 0.224 nan 8.280 nan 0.000 0.541 31 A N 0.994 123.862 122.820 0.079 0.000 2.015 31 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 31 A C 2.342 179.920 177.584 -0.010 0.000 1.163 31 A CA 1.267 53.350 52.037 0.078 0.000 0.646 31 A CB -0.480 18.568 19.000 0.079 0.000 0.806 31 A HN 0.699 nan 8.150 nan 0.000 0.448 32 R N -0.365 120.123 120.500 -0.021 0.000 2.316 32 R HA 0.029 4.368 4.340 -0.000 0.000 0.202 32 R C -0.302 175.969 176.300 -0.048 0.000 1.029 32 R CA 0.908 56.989 56.100 -0.030 0.000 1.018 32 R CB -0.098 30.194 30.300 -0.014 0.000 0.888 32 R HN 0.251 nan 8.270 nan 0.000 0.471 33 E N 1.982 122.136 120.200 -0.076 0.000 2.354 33 E HA 0.161 4.511 4.350 -0.000 0.000 0.252 33 E C -0.480 176.086 176.600 -0.057 0.000 1.330 33 E CA -0.055 56.304 56.400 -0.068 0.000 1.658 33 E CB 0.323 29.955 29.700 -0.112 0.000 1.460 33 E HN 0.274 nan 8.360 nan 0.000 0.435 34 R N 0.633 121.049 120.500 -0.140 0.000 2.668 34 R HA 0.299 4.639 4.340 -0.000 0.000 0.279 34 R C 0.032 176.214 176.300 -0.197 0.000 0.976 34 R CA -1.367 54.555 56.100 -0.297 0.000 0.978 34 R CB 1.549 31.627 30.300 -0.371 0.000 1.133 34 R HN 0.064 nan 8.270 nan 0.000 0.484 35 L N 2.319 123.411 121.223 -0.219 0.000 2.737 35 L HA -0.129 4.211 4.340 -0.000 0.000 0.279 35 L C 0.112 176.922 176.870 -0.100 0.000 1.200 35 L CA 1.216 55.977 54.840 -0.132 0.000 0.952 35 L CB -0.121 41.865 42.059 -0.122 0.000 1.240 35 L HN 0.536 nan 8.230 nan 0.000 0.486 36 Q N 3.267 123.025 119.800 -0.069 0.000 3.150 36 Q HA 0.095 4.435 4.340 -0.000 0.000 0.297 36 Q C -0.374 175.602 176.000 -0.041 0.000 1.382 36 Q CA -0.475 55.297 55.803 -0.052 0.000 1.059 36 Q CB 0.004 28.720 28.738 -0.038 0.000 1.559 36 Q HN 0.792 nan 8.270 nan 0.000 0.548 37 D N 0.523 120.895 120.400 -0.046 0.000 2.515 37 D HA -0.147 4.493 4.640 -0.000 0.000 0.232 37 D C -0.229 176.055 176.300 -0.027 0.000 1.157 37 D CA 0.755 54.734 54.000 -0.036 0.000 0.871 37 D CB 0.808 41.584 40.800 -0.041 0.000 1.200 37 D HN 0.307 nan 8.370 nan 0.000 0.466 38 D N 1.600 121.988 120.400 -0.019 0.000 2.587 38 D HA 0.057 4.697 4.640 -0.000 0.000 0.233 38 D C -0.104 176.188 176.300 -0.014 0.000 1.213 38 D CA 0.008 53.999 54.000 -0.015 0.000 0.827 38 D CB -0.311 40.483 40.800 -0.009 0.000 1.006 38 D HN 0.434 nan 8.370 nan 0.000 0.490 39 S N -0.521 115.169 115.700 -0.017 0.000 3.698 39 S HA -0.175 4.295 4.470 -0.000 0.000 0.338 39 S C 0.037 174.630 174.600 -0.012 0.000 1.089 39 S CA 0.383 58.574 58.200 -0.015 0.000 0.991 39 S CB -2.140 61.052 63.200 -0.013 0.000 0.909 39 S HN 0.386 nan 8.310 nan 0.000 0.485 40 V N -0.089 119.818 119.914 -0.012 0.000 2.555 40 V HA 0.497 4.617 4.120 -0.000 0.000 0.283 40 V C -0.449 175.639 176.094 -0.011 0.000 1.020 40 V CA -0.524 61.770 62.300 -0.009 0.000 0.883 40 V CB 1.619 33.438 31.823 -0.006 0.000 1.030 40 V HN 0.399 nan 8.190 nan 0.000 0.448 41 E N 4.282 124.475 120.200 -0.011 0.000 2.266 41 E HA 0.687 5.037 4.350 -0.000 0.000 0.277 41 E C -0.045 176.551 176.600 -0.008 0.000 1.018 41 E CA -0.292 56.101 56.400 -0.012 0.000 0.840 41 E CB 2.022 31.714 29.700 -0.013 0.000 1.082 41 E HN 0.921 nan 8.360 nan 0.000 0.395 42 T N -2.329 112.221 114.554 -0.007 0.000 2.812 42 T HA 0.194 4.544 4.350 -0.000 0.000 0.294 42 T C 0.922 175.620 174.700 -0.003 0.000 1.159 42 T CA -0.808 61.290 62.100 -0.003 0.000 1.008 42 T CB 0.922 69.791 68.868 0.002 0.000 1.289 42 T HN 0.103 nan 8.240 nan 0.000 0.514 43 V N 1.194 121.108 119.914 0.001 0.000 2.324 43 V HA -0.205 3.914 4.120 -0.000 0.000 0.250 43 V C 2.928 179.022 176.094 -0.000 0.000 1.060 43 V CA 2.854 65.155 62.300 0.001 0.000 1.042 43 V CB -1.388 30.439 31.823 0.007 0.000 0.650 43 V HN 1.110 nan 8.190 nan 0.000 0.450 44 T N 0.336 114.891 114.554 0.002 0.000 2.652 44 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 44 T C 2.112 176.805 174.700 -0.011 0.000 1.039 44 T CA 2.150 64.250 62.100 -0.001 0.000 1.153 44 T CB -0.402 68.469 68.868 0.005 0.000 0.863 44 T HN 0.754 nan 8.240 nan 0.000 0.428 45 S N 1.247 116.938 115.700 -0.014 0.000 2.383 45 S HA -0.009 4.461 4.470 -0.000 0.000 0.227 45 S C 2.120 176.702 174.600 -0.030 0.000 1.026 45 S CA 0.695 58.880 58.200 -0.025 0.000 0.981 45 S CB -0.799 62.387 63.200 -0.024 0.000 0.818 45 S HN 0.483 nan 8.310 nan 0.000 0.472 46 I N 1.941 122.498 120.570 -0.023 0.000 2.127 46 I HA -0.171 3.999 4.170 -0.000 0.000 0.241 46 I C 3.049 179.151 176.117 -0.026 0.000 1.075 46 I CA 1.673 62.959 61.300 -0.024 0.000 1.334 46 I CB -0.434 37.556 38.000 -0.017 0.000 1.040 46 I HN 0.266 nan 8.210 nan 0.000 0.405 47 E N 0.375 120.565 120.200 -0.018 0.000 2.058 47 E HA -0.299 4.051 4.350 -0.000 0.000 0.194 47 E C 2.064 178.650 176.600 -0.022 0.000 0.997 47 E CA 1.484 57.875 56.400 -0.015 0.000 0.801 47 E CB -0.406 29.291 29.700 -0.005 0.000 0.746 47 E HN 0.418 nan 8.360 nan 0.000 0.450 48 Q N 0.743 120.527 119.800 -0.027 0.000 2.135 48 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 48 Q C 1.877 177.843 176.000 -0.058 0.000 0.981 48 Q CA 2.036 57.818 55.803 -0.036 0.000 0.856 48 Q CB -0.449 28.265 28.738 -0.039 0.000 0.902 48 Q HN 0.219 nan 8.270 nan 0.000 0.425 49 A N 0.266 123.045 122.820 -0.067 0.000 2.015 49 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 49 A C 1.842 179.376 177.584 -0.083 0.000 1.163 49 A CA 1.442 53.424 52.037 -0.093 0.000 0.646 49 A CB -0.327 18.624 19.000 -0.082 0.000 0.806 49 A HN 0.428 nan 8.150 nan 0.000 0.448 50 K N -0.688 119.678 120.400 -0.056 0.000 2.116 50 K HA 0.024 4.344 4.320 -0.000 0.000 0.203 50 K C 1.809 178.383 176.600 -0.043 0.000 1.052 50 K CA 1.056 57.314 56.287 -0.048 0.000 0.952 50 K CB -0.389 32.090 32.500 -0.034 0.000 0.729 50 K HN 0.253 nan 8.250 nan 0.000 0.446 51 V N 2.202 122.099 119.914 -0.030 0.000 2.379 51 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 51 V C 1.903 177.995 176.094 -0.003 0.000 1.044 51 V CA 1.709 64.005 62.300 -0.006 0.000 1.036 51 V CB -0.136 31.699 31.823 0.020 0.000 0.664 51 V HN 0.280 nan 8.190 nan 0.000 0.453 52 E N -0.574 119.601 120.200 -0.040 0.000 2.118 52 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 52 E C 2.213 178.741 176.600 -0.121 0.000 0.992 52 E CA 1.480 57.816 56.400 -0.108 0.000 0.804 52 E CB -0.109 29.409 29.700 -0.304 0.000 0.741 52 E HN 0.636 nan 8.360 nan 0.000 0.458 53 E N 0.821 120.953 120.200 -0.113 0.000 2.107 53 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 53 E C 1.656 178.209 176.600 -0.078 0.000 0.982 53 E CA 0.918 57.259 56.400 -0.098 0.000 0.809 53 E CB 0.255 29.902 29.700 -0.088 0.000 0.756 53 E HN -0.029 nan 8.360 nan 0.000 0.459 54 K N 0.663 121.021 120.400 -0.070 0.000 2.031 54 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 54 K C 2.047 178.570 176.600 -0.128 0.000 1.049 54 K CA 0.575 56.809 56.287 -0.089 0.000 0.939 54 K CB -0.329 32.129 32.500 -0.071 0.000 0.717 54 K HN 0.149 nan 8.250 nan 0.000 0.438 55 I N 1.195 121.701 120.570 -0.107 0.000 2.264 55 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 55 I C 2.262 178.120 176.117 -0.432 0.000 1.111 55 I CA 1.436 62.571 61.300 -0.275 0.000 1.382 55 I CB -0.993 36.919 38.000 -0.147 0.000 1.060 55 I HN 0.246 nan 8.210 nan 0.000 0.418 56 Q N 1.601 121.361 119.800 -0.066 0.000 2.050 56 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 56 Q C 2.061 178.001 176.000 -0.101 0.000 0.980 56 Q CA 1.871 57.709 55.803 0.059 0.000 0.840 56 Q CB -0.221 28.609 28.738 0.153 0.000 0.898 56 Q HN 0.521 nan 8.270 nan 0.000 0.424 57 E N -0.840 119.257 120.200 -0.170 0.000 2.097 57 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 57 E C 1.967 178.410 176.600 -0.262 0.000 1.000 57 E CA 1.592 57.838 56.400 -0.256 0.000 0.804 57 E CB -0.137 29.433 29.700 -0.216 0.000 0.740 57 E HN 0.233 nan 8.360 nan 0.000 0.454 58 V N 0.843 120.606 119.914 -0.251 0.000 2.295 58 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 58 V C 2.018 178.046 176.094 -0.109 0.000 1.049 58 V CA 1.634 63.792 62.300 -0.236 0.000 1.024 58 V CB -0.549 31.117 31.823 -0.263 0.000 0.648 58 V HN 0.171 nan 8.190 nan 0.000 0.447 59 F N 0.709 120.619 119.950 -0.067 0.000 2.234 59 F HA -0.057 4.469 4.527 -0.000 0.000 0.299 59 F C 2.562 178.361 175.800 -0.001 0.000 1.087 59 F CA 1.184 59.189 58.000 0.008 0.000 1.340 59 F CB -1.222 37.785 39.000 0.012 0.000 1.031 59 F HN 0.085 nan 8.300 nan 0.000 0.500 60 S N -0.553 115.179 115.700 0.053 0.000 2.562 60 S HA -0.086 4.384 4.470 -0.000 0.000 0.221 60 S C 2.224 176.713 174.600 -0.185 0.000 0.975 60 S CA 0.712 58.868 58.200 -0.074 0.000 0.918 60 S CB -0.427 62.545 63.200 -0.379 0.000 0.772 60 S HN 0.457 nan 8.310 nan 0.000 0.531 61 S N 1.165 116.684 115.700 -0.301 0.000 2.383 61 S HA -0.195 4.275 4.470 -0.000 0.000 0.229 61 S C 1.607 176.050 174.600 -0.261 0.000 1.030 61 S CA 1.112 59.096 58.200 -0.360 0.000 1.002 61 S CB -0.591 62.312 63.200 -0.495 0.000 0.829 61 S HN 0.554 nan 8.310 nan 0.000 0.467 62 Y N 2.239 122.557 120.300 0.030 0.000 2.133 62 Y HA 0.046 4.596 4.550 -0.000 0.000 0.287 62 Y C 2.686 178.607 175.900 0.035 0.000 1.134 62 Y CA 1.432 59.550 58.100 0.032 0.000 1.133 62 Y CB -0.835 37.643 38.460 0.030 0.000 0.987 62 Y HN 0.362 nan 8.280 nan 0.000 0.502 63 K N -0.192 120.350 120.400 0.237 0.000 2.057 63 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 63 K C 1.740 178.361 176.600 0.035 0.000 1.049 63 K CA 1.747 58.133 56.287 0.164 0.000 0.931 63 K CB -0.584 32.047 32.500 0.218 0.000 0.714 63 K HN 0.112 nan 8.250 nan 0.000 0.440 64 F N 1.801 121.645 119.950 -0.176 0.000 2.216 64 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 64 F C 1.617 177.138 175.800 -0.464 0.000 1.085 64 F CA 1.047 58.888 58.000 -0.265 0.000 1.326 64 F CB -0.253 38.664 39.000 -0.138 0.000 1.027 64 F HN 0.197 nan 8.300 nan 0.000 0.497 65 N N -1.079 117.526 118.700 -0.158 0.000 2.280 65 N HA -0.007 4.733 4.740 -0.000 0.000 0.192 65 N C -0.611 174.854 175.510 -0.075 0.000 1.109 65 N CA 0.232 53.207 53.050 -0.125 0.000 0.855 65 N CB -0.534 37.954 38.487 0.001 0.000 0.974 65 N HN 0.376 nan 8.380 nan 0.000 0.482 66 H N -0.492 118.638 119.070 0.099 0.000 2.827 66 H HA -0.124 4.432 4.556 -0.000 0.000 0.330 66 H C -0.837 174.538 175.328 0.079 0.000 1.236 66 H CA 0.310 56.402 56.048 0.073 0.000 1.165 66 H CB -2.026 27.760 29.762 0.040 0.000 1.532 66 H HN 0.174 nan 8.280 nan 0.000 0.434 67 L N -0.818 120.503 121.223 0.162 0.000 2.376 67 L HA 0.651 4.991 4.340 -0.000 0.000 0.258 67 L C -0.025 176.918 176.870 0.121 0.000 1.013 67 L CA -1.514 53.412 54.840 0.144 0.000 0.822 67 L CB 2.072 44.231 42.059 0.167 0.000 1.388 67 L HN 0.103 nan 8.230 nan 0.000 0.413 68 V N 0.007 119.955 119.914 0.056 0.000 2.407 68 V HA 0.532 4.652 4.120 -0.000 0.000 0.278 68 V C -2.231 173.785 176.094 -0.129 0.000 1.037 68 V CA -1.701 60.587 62.300 -0.019 0.000 0.900 68 V CB 0.707 32.513 31.823 -0.029 0.000 0.983 68 V HN 0.583 nan 8.190 nan 0.000 0.459 69 P HA 0.046 nan 4.420 nan 0.000 0.265 69 P C -0.611 176.427 177.300 -0.437 0.000 1.167 69 P CA 0.493 63.059 63.100 -0.890 0.000 0.760 69 P CB 0.176 31.354 31.700 -0.870 0.000 0.783 70 R N 2.774 123.062 120.500 -0.354 0.000 2.513 70 R HA 0.244 4.584 4.340 -0.000 0.000 0.283 70 R C -1.019 175.233 176.300 -0.081 0.000 1.535 70 R CA -0.908 55.111 56.100 -0.135 0.000 1.315 70 R CB 0.286 30.562 30.300 -0.039 0.000 1.163 70 R HN 0.305 nan 8.270 nan 0.000 0.573 71 L N 3.667 124.833 121.223 -0.095 0.000 2.536 71 L HA 0.156 4.496 4.340 -0.000 0.000 0.282 71 L C -0.059 176.805 176.870 -0.011 0.000 1.147 71 L CA 0.417 55.235 54.840 -0.036 0.000 0.936 71 L CB 0.863 42.895 42.059 -0.045 0.000 1.279 71 L HN 0.181 nan 8.230 nan 0.000 0.461 72 V N 5.831 125.752 119.914 0.011 0.000 2.638 72 V HA 0.455 4.575 4.120 -0.000 0.000 0.306 72 V C -0.905 175.206 176.094 0.030 0.000 1.052 72 V CA -0.818 61.490 62.300 0.012 0.000 0.885 72 V CB 2.132 33.957 31.823 0.003 0.000 0.999 72 V HN 0.499 nan 8.190 nan 0.000 0.424 73 L N 6.888 128.135 121.223 0.041 0.000 2.283 73 L HA 0.482 4.822 4.340 -0.000 0.000 0.287 73 L C 0.404 177.303 176.870 0.048 0.000 1.073 73 L CA -0.187 54.706 54.840 0.088 0.000 0.822 73 L CB 1.456 43.576 42.059 0.101 0.000 1.186 73 L HN 0.795 nan 8.230 nan 0.000 0.436 74 Q N 5.329 125.103 119.800 -0.044 0.000 2.683 74 Q HA -0.038 4.302 4.340 -0.000 0.000 0.199 74 Q C 1.166 176.964 176.000 -0.336 0.000 1.057 74 Q CA 0.136 55.781 55.803 -0.263 0.000 0.959 74 Q CB -0.481 27.995 28.738 -0.436 0.000 1.683 74 Q HN 0.663 nan 8.270 nan 0.000 0.423 75 R N 0.781 121.261 120.500 -0.034 0.000 2.168 75 R HA -0.269 4.071 4.340 -0.000 0.000 0.242 75 R C 1.608 177.961 176.300 0.089 0.000 1.123 75 R CA 2.159 58.307 56.100 0.080 0.000 0.928 75 R CB -0.252 30.078 30.300 0.050 0.000 0.873 75 R HN 0.391 nan 8.270 nan 0.000 0.434 76 E N 0.950 121.180 120.200 0.050 0.000 2.086 76 E HA -0.204 4.146 4.350 -0.000 0.000 0.200 76 E C 1.863 178.547 176.600 0.140 0.000 1.012 76 E CA 1.309 57.779 56.400 0.117 0.000 0.812 76 E CB -0.189 29.540 29.700 0.048 0.000 0.743 76 E HN 0.179 nan 8.360 nan 0.000 0.453 77 K N 0.053 120.441 120.400 -0.021 0.000 2.002 77 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 77 K C 2.157 178.814 176.600 0.095 0.000 1.048 77 K CA 1.502 57.768 56.287 -0.036 0.000 0.930 77 K CB -0.553 31.821 32.500 -0.211 0.000 0.714 77 K HN 0.359 nan 8.250 nan 0.000 0.438 78 H N -0.284 118.880 119.070 0.157 0.000 2.319 78 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 78 H C 2.030 177.508 175.328 0.251 0.000 1.092 78 H CA 1.247 57.406 56.048 0.185 0.000 1.302 78 H CB -0.779 29.064 29.762 0.135 0.000 1.373 78 H HN 0.167 nan 8.280 nan 0.000 0.497 79 F N 1.877 121.960 119.950 0.221 0.000 2.126 79 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 79 F C 2.817 178.716 175.800 0.165 0.000 1.096 79 F CA 1.823 59.915 58.000 0.153 0.000 1.255 79 F CB -0.560 38.500 39.000 0.101 0.000 0.997 79 F HN 0.266 nan 8.300 nan 0.000 0.479 80 H N -0.967 118.100 119.070 -0.005 0.000 2.251 80 H HA -0.304 4.252 4.556 -0.000 0.000 0.294 80 H C 2.241 177.564 175.328 -0.010 0.000 1.078 80 H CA 2.420 58.413 56.048 -0.092 0.000 1.246 80 H CB -1.328 28.445 29.762 0.019 0.000 1.358 80 H HN 0.350 nan 8.280 nan 0.000 0.488 81 Y N 1.436 121.580 120.300 -0.259 0.000 2.030 81 Y HA -0.315 4.235 4.550 -0.000 0.000 0.272 81 Y C 2.964 178.833 175.900 -0.051 0.000 1.185 81 Y CA 2.165 60.146 58.100 -0.199 0.000 1.120 81 Y CB -0.979 37.467 38.460 -0.024 0.000 0.955 81 Y HN 0.226 nan 8.280 nan 0.000 0.495 82 L N 0.261 121.510 121.223 0.044 0.000 1.989 82 L HA -0.277 4.063 4.340 -0.000 0.000 0.211 82 L C 2.728 179.477 176.870 -0.202 0.000 1.071 82 L CA 2.166 56.994 54.840 -0.021 0.000 0.749 82 L CB -0.828 41.270 42.059 0.065 0.000 0.890 82 L HN 0.186 nan 8.230 nan 0.000 0.431 83 K N 0.671 120.847 120.400 -0.372 0.000 2.044 83 K HA -0.288 4.031 4.320 -0.000 0.000 0.210 83 K C 2.296 178.713 176.600 -0.305 0.000 1.049 83 K CA 1.977 58.005 56.287 -0.432 0.000 0.927 83 K CB -0.206 31.812 32.500 -0.803 0.000 0.713 83 K HN 0.167 nan 8.250 nan 0.000 0.443 84 R N -0.222 120.086 120.500 -0.319 0.000 2.070 84 R HA -0.102 4.237 4.340 -0.000 0.000 0.232 84 R C 2.494 178.651 176.300 -0.238 0.000 1.138 84 R CA 1.874 57.822 56.100 -0.254 0.000 0.936 84 R CB -0.767 29.347 30.300 -0.309 0.000 0.839 84 R HN 0.447 nan 8.270 nan 0.000 0.429 85 G N 0.910 109.550 108.800 -0.267 0.000 2.448 85 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 85 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 85 G C 1.268 175.868 174.900 -0.499 0.000 1.127 85 G CA 0.487 45.332 45.100 -0.426 0.000 0.766 85 G HN 0.317 nan 8.290 nan 0.000 0.552 86 L N -0.465 120.525 121.223 -0.388 0.000 2.265 86 L HA 0.140 4.480 4.340 -0.000 0.000 0.215 86 L C 2.467 179.163 176.870 -0.290 0.000 1.117 86 L CA 1.511 56.154 54.840 -0.328 0.000 0.782 86 L CB -0.092 41.829 42.059 -0.229 0.000 0.914 86 L HN 0.049 nan 8.230 nan 0.000 0.441 87 R N -1.243 119.101 120.500 -0.261 0.000 2.140 87 R HA 0.334 4.674 4.340 -0.000 0.000 0.200 87 R C 0.223 176.398 176.300 -0.208 0.000 1.069 87 R CA 0.379 56.351 56.100 -0.214 0.000 1.088 87 R CB 0.128 30.332 30.300 -0.160 0.000 1.012 87 R HN 0.412 nan 8.270 nan 0.000 0.500 88 Q N -0.121 119.563 119.800 -0.194 0.000 2.315 88 Q HA 0.482 4.822 4.340 -0.000 0.000 0.273 88 Q C -1.723 174.190 176.000 -0.144 0.000 1.053 88 Q CA -0.508 55.205 55.803 -0.149 0.000 0.817 88 Q CB 1.620 30.303 28.738 -0.091 0.000 1.326 88 Q HN -0.074 nan 8.270 nan 0.000 0.423 89 L N 1.795 122.948 121.223 -0.117 0.000 2.323 89 L HA 0.608 4.948 4.340 -0.000 0.000 0.265 89 L C 0.453 177.372 176.870 0.082 0.000 1.012 89 L CA -0.670 54.129 54.840 -0.068 0.000 0.820 89 L CB 1.581 43.520 42.059 -0.199 0.000 1.334 89 L HN 0.921 nan 8.230 nan 0.000 0.427 90 T N -2.643 112.035 114.554 0.207 0.000 2.828 90 T HA 0.075 4.425 4.350 -0.000 0.000 0.290 90 T C 0.918 175.746 174.700 0.214 0.000 1.019 90 T CA -0.365 61.850 62.100 0.192 0.000 1.031 90 T CB 0.662 69.647 68.868 0.195 0.000 1.001 90 T HN 0.652 nan 8.240 nan 0.000 0.531 91 D N 0.422 120.904 120.400 0.136 0.000 2.411 91 D HA -0.072 4.567 4.640 -0.000 0.000 0.226 91 D C 1.657 178.026 176.300 0.114 0.000 0.988 91 D CA 0.923 54.992 54.000 0.114 0.000 0.938 91 D CB -0.678 40.166 40.800 0.074 0.000 0.883 91 D HN 0.701 nan 8.370 nan 0.000 0.525 92 A N -0.876 122.025 122.820 0.136 0.000 2.235 92 A HA -0.000 4.320 4.320 -0.000 0.000 0.208 92 A C 0.693 178.198 177.584 -0.131 0.000 1.172 92 A CA 0.174 52.217 52.037 0.010 0.000 0.786 92 A CB -0.620 18.374 19.000 -0.009 0.000 0.804 92 A HN 0.319 nan 8.150 nan 0.000 0.479 93 Y N -0.410 119.955 120.300 0.107 0.000 2.636 93 Y HA 0.193 4.743 4.550 -0.000 0.000 0.260 93 Y C 1.578 177.538 175.900 0.100 0.000 1.177 93 Y CA -0.368 57.807 58.100 0.126 0.000 1.209 93 Y CB 0.154 38.700 38.460 0.143 0.000 1.166 93 Y HN 0.418 nan 8.280 nan 0.000 0.531 94 E N -0.160 120.133 120.200 0.156 0.000 2.153 94 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 94 E C 1.909 178.574 176.600 0.108 0.000 0.988 94 E CA 1.562 58.032 56.400 0.117 0.000 0.811 94 E CB -0.198 29.550 29.700 0.080 0.000 0.746 94 E HN 0.615 nan 8.360 nan 0.000 0.466 95 C N -0.316 119.036 119.300 0.088 0.000 2.485 95 C HA 0.121 4.581 4.460 -0.000 0.000 0.283 95 C C 1.478 176.542 174.990 0.123 0.000 1.478 95 C CA -0.155 58.911 59.018 0.080 0.000 1.741 95 C CB -1.246 26.520 27.740 0.044 0.000 1.675 95 C HN 0.214 nan 8.230 nan 0.000 0.573 96 L N 0.170 121.499 121.223 0.177 0.000 3.267 96 L HA 0.270 4.610 4.340 -0.000 0.000 0.289 96 L C 1.485 178.468 176.870 0.187 0.000 1.260 96 L CA 0.142 55.117 54.840 0.224 0.000 1.034 96 L CB -0.093 42.182 42.059 0.360 0.000 1.413 96 L HN 0.100 nan 8.230 nan 0.000 0.594 97 D N 1.342 121.829 120.400 0.146 0.000 2.218 97 D HA -0.110 4.530 4.640 -0.000 0.000 0.204 97 D C 1.755 178.124 176.300 0.116 0.000 0.976 97 D CA 1.179 55.252 54.000 0.122 0.000 0.853 97 D CB 0.469 41.327 40.800 0.096 0.000 0.939 97 D HN 0.294 nan 8.370 nan 0.000 0.481 98 A N -0.861 122.026 122.820 0.112 0.000 2.507 98 A HA 0.377 4.697 4.320 -0.000 0.000 0.270 98 A C 0.721 178.378 177.584 0.122 0.000 1.318 98 A CA -0.169 51.926 52.037 0.097 0.000 0.924 98 A CB 0.308 19.352 19.000 0.074 0.000 1.061 98 A HN 0.057 nan 8.150 nan 0.000 0.516 99 S N -0.622 115.175 115.700 0.161 0.000 3.082 99 S HA 0.127 4.596 4.470 -0.000 0.000 0.253 99 S C 1.298 175.998 174.600 0.165 0.000 0.961 99 S CA -0.601 57.735 58.200 0.227 0.000 1.129 99 S CB 0.018 63.387 63.200 0.282 0.000 1.083 99 S HN 0.540 nan 8.310 nan 0.000 0.605 100 R N 2.078 122.669 120.500 0.151 0.000 2.096 100 R HA -0.098 4.242 4.340 -0.000 0.000 0.240 100 R C -1.158 175.216 176.300 0.124 0.000 1.139 100 R CA 1.639 57.842 56.100 0.172 0.000 0.952 100 R CB -2.337 28.197 30.300 0.390 0.000 0.854 100 R HN 0.339 nan 8.270 nan 0.000 0.436 101 P HA -0.151 nan 4.420 nan 0.000 0.218 101 P C 0.953 178.100 177.300 -0.256 0.000 1.148 101 P CA 1.133 64.158 63.100 -0.126 0.000 0.822 101 P CB -0.287 31.245 31.700 -0.279 0.000 0.784 102 W N -0.929 120.173 121.300 -0.331 0.000 2.388 102 W HA -0.094 4.566 4.660 -0.000 0.000 0.294 102 W C 2.096 178.098 176.519 -0.862 0.000 1.212 102 W CA 0.085 56.969 57.345 -0.768 0.000 1.271 102 W CB -0.736 28.031 29.460 -1.155 0.000 1.126 102 W HN -0.151 nan 8.180 nan 0.000 0.535 103 L N -0.376 120.711 121.223 -0.227 0.000 2.043 103 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 103 L C 2.152 178.945 176.870 -0.128 0.000 1.075 103 L CA 1.637 56.415 54.840 -0.103 0.000 0.752 103 L CB -1.852 40.128 42.059 -0.132 0.000 0.891 103 L HN 0.165 nan 8.230 nan 0.000 0.432 104 C N -1.350 117.878 119.300 -0.119 0.000 2.442 104 C HA -0.241 4.219 4.460 -0.000 0.000 0.279 104 C C 2.709 177.671 174.990 -0.047 0.000 1.237 104 C CA 0.622 59.583 59.018 -0.096 0.000 1.722 104 C CB -1.158 26.546 27.740 -0.060 0.000 2.056 104 C HN 0.563 nan 8.230 nan 0.000 0.469 105 Y N 0.961 121.166 120.300 -0.157 0.000 2.070 105 Y HA -0.224 4.326 4.550 -0.000 0.000 0.280 105 Y C 2.389 178.355 175.900 0.111 0.000 1.148 105 Y CA 1.582 59.627 58.100 -0.093 0.000 1.125 105 Y CB -0.816 37.530 38.460 -0.190 0.000 0.975 105 Y HN 0.388 nan 8.280 nan 0.000 0.492 106 W N 0.554 121.763 121.300 -0.152 0.000 2.302 106 W HA -0.287 4.373 4.660 -0.000 0.000 0.320 106 W C 2.545 178.918 176.519 -0.243 0.000 1.241 106 W CA 1.752 58.938 57.345 -0.266 0.000 1.264 106 W CB -1.433 28.064 29.460 0.062 0.000 1.154 106 W HN 0.227 nan 8.180 nan 0.000 0.483 107 I N -0.837 119.771 120.570 0.063 0.000 2.162 107 I HA -0.285 3.885 4.170 -0.000 0.000 0.238 107 I C 2.396 178.477 176.117 -0.061 0.000 1.076 107 I CA 0.803 62.082 61.300 -0.035 0.000 1.353 107 I CB -0.878 37.007 38.000 -0.191 0.000 1.063 107 I HN -0.193 nan 8.210 nan 0.000 0.408 108 L N 0.285 121.466 121.223 -0.069 0.000 2.079 108 L HA -0.281 4.058 4.340 -0.000 0.000 0.210 108 L C 2.599 179.450 176.870 -0.031 0.000 1.081 108 L CA 1.950 56.766 54.840 -0.041 0.000 0.752 108 L CB -1.471 40.574 42.059 -0.024 0.000 0.896 108 L HN 0.339 nan 8.230 nan 0.000 0.433 109 H N -1.237 117.693 119.070 -0.233 0.000 2.357 109 H HA -0.076 4.480 4.556 -0.000 0.000 0.301 109 H C 2.402 177.616 175.328 -0.190 0.000 1.082 109 H CA 1.745 57.628 56.048 -0.275 0.000 1.342 109 H CB 0.080 29.457 29.762 -0.641 0.000 1.389 109 H HN 0.188 nan 8.280 nan 0.000 0.511 110 S N -0.286 115.252 115.700 -0.271 0.000 2.359 110 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 110 S C 2.091 176.607 174.600 -0.140 0.000 1.035 110 S CA 1.196 59.251 58.200 -0.243 0.000 1.018 110 S CB -0.380 62.762 63.200 -0.096 0.000 0.876 110 S HN 0.234 nan 8.310 nan 0.000 0.448 111 L N 2.059 123.251 121.223 -0.051 0.000 1.971 111 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 111 L C 2.598 179.459 176.870 -0.015 0.000 1.072 111 L CA 2.319 57.175 54.840 0.027 0.000 0.758 111 L CB -1.315 40.776 42.059 0.053 0.000 0.889 111 L HN 0.558 nan 8.230 nan 0.000 0.433 112 E N -1.213 118.962 120.200 -0.042 0.000 2.160 112 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 112 E C 2.209 178.770 176.600 -0.065 0.000 0.991 112 E CA 1.271 57.653 56.400 -0.030 0.000 0.810 112 E CB -0.538 29.172 29.700 0.017 0.000 0.742 112 E HN 0.281 nan 8.360 nan 0.000 0.466 113 L N 0.979 122.099 121.223 -0.172 0.000 2.046 113 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 113 L C 2.346 179.178 176.870 -0.062 0.000 1.077 113 L CA 1.533 56.273 54.840 -0.168 0.000 0.747 113 L CB -0.416 41.437 42.059 -0.344 0.000 0.896 113 L HN 0.262 nan 8.230 nan 0.000 0.432 114 L N -1.041 120.156 121.223 -0.044 0.000 2.610 114 L HA -0.040 4.299 4.340 -0.000 0.000 0.232 114 L C 0.942 177.802 176.870 -0.016 0.000 1.149 114 L CA 0.534 55.374 54.840 -0.000 0.000 0.872 114 L CB -0.366 41.722 42.059 0.048 0.000 0.992 114 L HN 0.320 nan 8.230 nan 0.000 0.447 115 D N -0.333 120.054 120.400 -0.022 0.000 2.911 115 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 115 D C 0.140 176.406 176.300 -0.055 0.000 1.041 115 D CA 0.766 54.747 54.000 -0.031 0.000 1.013 115 D CB -0.335 40.447 40.800 -0.030 0.000 1.093 115 D HN 0.276 nan 8.370 nan 0.000 0.431 116 E N 1.781 121.947 120.200 -0.056 0.000 2.299 116 E HA 0.264 4.614 4.350 -0.000 0.000 0.272 116 E C -1.788 174.808 176.600 -0.007 0.000 1.043 116 E CA -1.183 55.166 56.400 -0.086 0.000 0.895 116 E CB 0.325 30.008 29.700 -0.029 0.000 1.011 116 E HN 0.383 nan 8.360 nan 0.000 0.432 117 P HA 0.216 nan 4.420 nan 0.000 0.272 117 P C -0.309 177.013 177.300 0.037 0.000 1.240 117 P CA -0.406 62.694 63.100 0.000 0.000 0.791 117 P CB 0.823 32.514 31.700 -0.015 0.000 0.978 118 I N 2.271 122.850 120.570 0.016 0.000 2.411 118 I HA 0.266 4.436 4.170 -0.000 0.000 0.284 118 I C -1.973 174.143 176.117 -0.001 0.000 1.012 118 I CA -2.359 58.949 61.300 0.015 0.000 1.119 118 I CB 1.334 39.332 38.000 -0.004 0.000 1.261 118 I HN 0.224 nan 8.210 nan 0.000 0.448 119 P HA 0.077 nan 4.420 nan 0.000 0.267 119 P C 0.280 177.569 177.300 -0.018 0.000 1.205 119 P CA -0.135 62.963 63.100 -0.003 0.000 0.765 119 P CB 0.782 32.485 31.700 0.006 0.000 0.828 120 Q N 1.337 121.123 119.800 -0.023 0.000 2.315 120 Q HA -0.233 4.107 4.340 -0.000 0.000 0.213 120 Q C 1.659 177.641 176.000 -0.031 0.000 0.994 120 Q CA 1.379 57.163 55.803 -0.032 0.000 0.906 120 Q CB -0.338 28.383 28.738 -0.029 0.000 0.918 120 Q HN 0.495 nan 8.270 nan 0.000 0.427 121 I N -0.475 120.081 120.570 -0.024 0.000 2.333 121 I HA -0.178 3.992 4.170 -0.000 0.000 0.246 121 I C 2.137 178.236 176.117 -0.030 0.000 1.106 121 I CA 0.714 61.999 61.300 -0.024 0.000 1.411 121 I CB -0.064 37.925 38.000 -0.019 0.000 1.082 121 I HN 0.121 nan 8.210 nan 0.000 0.420 122 V N -0.039 119.855 119.914 -0.032 0.000 2.427 122 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 122 V C 2.493 178.560 176.094 -0.044 0.000 1.051 122 V CA 1.558 63.832 62.300 -0.043 0.000 1.048 122 V CB -1.734 30.061 31.823 -0.047 0.000 0.666 122 V HN 0.364 nan 8.190 nan 0.000 0.456 123 A N 0.636 123.430 122.820 -0.043 0.000 1.865 123 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 123 A C 2.393 179.948 177.584 -0.049 0.000 1.191 123 A CA 2.884 54.889 52.037 -0.053 0.000 0.623 123 A CB -1.545 17.418 19.000 -0.063 0.000 0.826 123 A HN 0.560 nan 8.150 nan 0.000 0.444 124 T N 0.104 114.633 114.554 -0.041 0.000 2.759 124 T HA -0.127 4.222 4.350 -0.000 0.000 0.269 124 T C 1.502 176.192 174.700 -0.016 0.000 1.042 124 T CA 1.546 63.628 62.100 -0.031 0.000 1.140 124 T CB -0.416 68.436 68.868 -0.027 0.000 0.864 124 T HN 0.488 nan 8.240 nan 0.000 0.455 125 D N 0.773 121.162 120.400 -0.019 0.000 2.077 125 D HA -0.053 4.587 4.640 -0.000 0.000 0.196 125 D C 2.381 178.693 176.300 0.019 0.000 0.986 125 D CA 0.830 54.825 54.000 -0.008 0.000 0.829 125 D CB -0.689 40.091 40.800 -0.034 0.000 0.983 125 D HN 0.181 nan 8.370 nan 0.000 0.453 126 V N 1.330 121.241 119.914 -0.005 0.000 2.278 126 V HA -0.339 3.781 4.120 -0.000 0.000 0.251 126 V C 2.848 178.976 176.094 0.058 0.000 1.062 126 V CA 1.574 63.889 62.300 0.025 0.000 1.038 126 V CB -0.768 31.041 31.823 -0.025 0.000 0.646 126 V HN 0.293 nan 8.190 nan 0.000 0.447 127 C N -0.772 118.532 119.300 0.007 0.000 2.398 127 C HA -0.259 4.200 4.460 -0.000 0.000 0.276 127 C C 2.893 177.902 174.990 0.032 0.000 1.222 127 C CA 1.642 60.660 59.018 -0.001 0.000 1.746 127 C CB -1.127 26.596 27.740 -0.028 0.000 2.039 127 C HN 0.618 nan 8.230 nan 0.000 0.470 128 Q N -1.297 118.530 119.800 0.046 0.000 2.224 128 Q HA -0.159 4.180 4.340 -0.000 0.000 0.203 128 Q C 1.902 177.956 176.000 0.090 0.000 0.970 128 Q CA 1.446 57.282 55.803 0.054 0.000 0.865 128 Q CB -0.235 28.531 28.738 0.046 0.000 0.922 128 Q HN 0.827 nan 8.270 nan 0.000 0.445 129 F N 0.396 120.330 119.950 -0.026 0.000 2.234 129 F HA -0.029 4.498 4.527 -0.000 0.000 0.296 129 F C 1.513 177.311 175.800 -0.003 0.000 1.089 129 F CA 0.781 58.766 58.000 -0.025 0.000 1.343 129 F CB 0.030 39.002 39.000 -0.048 0.000 1.040 129 F HN -0.067 nan 8.300 nan 0.000 0.498 130 L N 0.117 121.276 121.223 -0.108 0.000 2.131 130 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 130 L C 2.387 179.274 176.870 0.028 0.000 1.092 130 L CA 1.464 56.213 54.840 -0.152 0.000 0.759 130 L CB -0.737 41.251 42.059 -0.118 0.000 0.903 130 L HN 0.208 nan 8.230 nan 0.000 0.435 131 E N 0.483 120.690 120.200 0.012 0.000 2.038 131 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 131 E C 2.264 178.815 176.600 -0.083 0.000 1.000 131 E CA 1.193 57.596 56.400 0.006 0.000 0.803 131 E CB -0.120 29.581 29.700 0.001 0.000 0.750 131 E HN 0.409 nan 8.360 nan 0.000 0.448 132 L N 0.087 121.231 121.223 -0.132 0.000 2.447 132 L HA -0.207 4.133 4.340 -0.000 0.000 0.225 132 L C 2.092 178.826 176.870 -0.225 0.000 1.148 132 L CA 0.314 55.058 54.840 -0.160 0.000 0.808 132 L CB -0.110 41.871 42.059 -0.130 0.000 0.928 132 L HN 0.362 nan 8.230 nan 0.000 0.448 133 C N -1.329 117.809 119.300 -0.270 0.000 2.634 133 C HA 0.026 4.486 4.460 -0.000 0.000 0.268 133 C C 1.474 176.392 174.990 -0.119 0.000 1.322 133 C CA -0.442 58.444 59.018 -0.221 0.000 1.737 133 C CB -0.455 27.102 27.740 -0.306 0.000 1.976 133 C HN 0.408 nan 8.230 nan 0.000 0.547 134 Q N 1.546 121.215 119.800 -0.218 0.000 2.314 134 Q HA 0.231 4.571 4.340 -0.000 0.000 0.258 134 Q C 0.233 175.992 176.000 -0.403 0.000 0.954 134 Q CA 0.142 55.585 55.803 -0.601 0.000 0.890 134 Q CB 0.732 29.041 28.738 -0.716 0.000 1.210 134 Q HN 0.481 nan 8.270 nan 0.000 0.410 135 S N 4.088 119.532 115.700 -0.427 0.000 2.586 135 S HA 0.357 4.827 4.470 -0.000 0.000 0.274 135 S C -1.676 172.771 174.600 -0.254 0.000 1.281 135 S CA -1.410 56.616 58.200 -0.289 0.000 1.035 135 S CB 0.917 63.955 63.200 -0.270 0.000 0.962 135 S HN 0.665 nan 8.310 nan 0.000 0.512 136 P HA 0.034 nan 4.420 nan 0.000 0.230 136 P C -0.033 177.204 177.300 -0.104 0.000 1.158 136 P CA 0.851 63.875 63.100 -0.126 0.000 0.769 136 P CB 0.055 31.701 31.700 -0.089 0.000 0.807 137 D N -0.546 119.788 120.400 -0.111 0.000 2.369 137 D HA 0.292 4.932 4.640 -0.000 0.000 0.211 137 D C 1.149 177.400 176.300 -0.083 0.000 1.077 137 D CA 0.574 54.537 54.000 -0.061 0.000 0.842 137 D CB 0.644 41.437 40.800 -0.010 0.000 0.947 137 D HN 0.168 nan 8.370 nan 0.000 0.509 138 G N -0.426 108.252 108.800 -0.203 0.000 2.539 138 G HA2 0.433 4.393 3.960 -0.000 0.000 0.686 138 G HA3 0.433 4.393 3.960 -0.000 0.000 0.686 138 G C 0.207 174.776 174.900 -0.551 0.000 1.258 138 G CA -0.373 44.578 45.100 -0.250 0.000 0.846 138 G HN 0.655 nan 8.290 nan 0.000 0.647 139 G N -1.106 107.417 108.800 -0.461 0.000 2.860 139 G HA2 0.315 4.275 3.960 -0.000 0.000 0.553 139 G HA3 0.315 4.275 3.960 -0.000 0.000 0.553 139 G C -0.431 174.129 174.900 -0.567 0.000 1.439 139 G CA 0.164 44.997 45.100 -0.446 0.000 0.879 139 G HN 1.725 nan 8.290 nan 0.000 0.545 140 F N 0.478 120.307 119.950 -0.202 0.000 2.522 140 F HA 0.681 5.208 4.527 -0.000 0.000 0.324 140 F C 1.157 176.882 175.800 -0.125 0.000 1.077 140 F CA 0.272 58.167 58.000 -0.174 0.000 0.944 140 F CB 2.118 41.015 39.000 -0.172 0.000 1.175 140 F HN 0.786 nan 8.300 nan 0.000 0.468 141 G N 0.054 108.876 108.800 0.037 0.000 2.522 141 G HA2 0.428 4.388 3.960 -0.000 0.000 0.304 141 G HA3 0.428 4.388 3.960 -0.000 0.000 0.304 141 G C 0.804 175.714 174.900 0.017 0.000 1.210 141 G CA -0.436 44.678 45.100 0.024 0.000 0.960 141 G HN 0.913 nan 8.290 nan 0.000 0.497 142 G N -1.624 107.193 108.800 0.028 0.000 2.848 142 G HA2 0.468 4.428 3.960 -0.000 0.000 0.208 142 G HA3 0.468 4.428 3.960 -0.000 0.000 0.208 142 G C 0.644 175.569 174.900 0.043 0.000 1.152 142 G CA 0.800 45.922 45.100 0.036 0.000 0.789 142 G HN 1.268 nan 8.290 nan 0.000 0.531 143 G N -0.975 107.821 108.800 -0.007 0.000 2.387 143 G HA2 0.456 4.416 3.960 -0.000 0.000 0.294 143 G HA3 0.456 4.416 3.960 -0.000 0.000 0.294 143 G C -3.403 171.449 174.900 -0.081 0.000 1.509 143 G CA -0.961 44.138 45.100 -0.002 0.000 0.806 143 G HN -0.105 nan 8.290 nan 0.000 0.546 144 P HA 0.264 nan 4.420 nan 0.000 0.258 144 P C 1.160 178.411 177.300 -0.082 0.000 1.187 144 P CA 1.904 64.942 63.100 -0.102 0.000 0.767 144 P CB 0.704 32.383 31.700 -0.034 0.000 0.770 145 G N 2.285 111.014 108.800 -0.118 0.000 2.199 145 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 145 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 145 G C 0.125 174.911 174.900 -0.190 0.000 0.982 145 G CA -0.230 44.784 45.100 -0.143 0.000 0.632 145 G HN 0.566 nan 8.290 nan 0.000 0.529 146 Q N -0.514 119.204 119.800 -0.138 0.000 2.306 146 Q HA 0.554 4.893 4.340 -0.000 0.000 0.241 146 Q C 0.040 175.962 176.000 -0.129 0.000 0.948 146 Q CA -0.692 55.037 55.803 -0.123 0.000 0.886 146 Q CB 0.663 29.389 28.738 -0.020 0.000 1.227 146 Q HN 0.420 nan 8.270 nan 0.000 0.457 147 Y N 1.321 121.608 120.300 -0.021 0.000 2.426 147 Y HA 0.069 4.619 4.550 -0.000 0.000 0.344 147 Y C -1.730 174.157 175.900 -0.021 0.000 1.256 147 Y CA -1.607 56.479 58.100 -0.024 0.000 1.451 147 Y CB -0.235 38.228 38.460 0.006 0.000 1.342 147 Y HN 0.449 nan 8.280 nan 0.000 0.600 148 P HA 0.058 nan 4.420 nan 0.000 0.276 148 P C -0.834 176.600 177.300 0.223 0.000 1.235 148 P CA 0.445 63.527 63.100 -0.029 0.000 0.772 148 P CB 0.818 32.218 31.700 -0.500 0.000 0.871 149 H N 2.880 122.054 119.070 0.172 0.000 2.865 149 H HA 0.248 4.804 4.556 -0.000 0.000 0.372 149 H C -0.063 175.455 175.328 0.316 0.000 1.173 149 H CA -0.667 55.554 56.048 0.287 0.000 1.147 149 H CB 1.911 31.775 29.762 0.170 0.000 1.805 149 H HN 0.092 nan 8.280 nan 0.000 0.553 150 L N 2.665 124.107 121.223 0.364 0.000 2.341 150 L HA 0.160 4.500 4.340 -0.000 0.000 0.214 150 L C 2.240 179.324 176.870 0.356 0.000 1.115 150 L CA 1.805 56.844 54.840 0.331 0.000 0.820 150 L CB -1.360 40.789 42.059 0.150 0.000 0.944 150 L HN 0.773 nan 8.230 nan 0.000 0.452 151 A N 0.812 123.976 122.820 0.573 0.000 1.854 151 A HA -0.020 4.300 4.320 -0.000 0.000 0.214 151 A C -0.217 177.336 177.584 -0.053 0.000 1.192 151 A CA 1.429 53.719 52.037 0.421 0.000 0.611 151 A CB -1.884 17.545 19.000 0.715 0.000 0.832 151 A HN 0.373 nan 8.150 nan 0.000 0.442 152 P HA -0.115 nan 4.420 nan 0.000 0.219 152 P C 1.278 178.446 177.300 -0.221 0.000 1.146 152 P CA 1.722 64.642 63.100 -0.300 0.000 0.808 152 P CB -0.408 31.249 31.700 -0.072 0.000 0.779 153 T N -1.065 113.507 114.554 0.029 0.000 2.777 153 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 153 T C 1.708 176.356 174.700 -0.088 0.000 1.040 153 T CA 1.247 63.416 62.100 0.114 0.000 1.141 153 T CB -1.026 68.006 68.868 0.274 0.000 0.868 153 T HN 0.135 nan 8.240 nan 0.000 0.444 154 Y N 2.030 122.190 120.300 -0.234 0.000 2.200 154 Y HA 0.081 4.631 4.550 -0.000 0.000 0.290 154 Y C 2.466 178.047 175.900 -0.532 0.000 1.137 154 Y CA 0.872 58.781 58.100 -0.317 0.000 1.163 154 Y CB -0.658 37.664 38.460 -0.229 0.000 0.988 154 Y HN 0.151 nan 8.280 nan 0.000 0.518 155 A N 1.024 123.369 122.820 -0.792 0.000 1.877 155 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 155 A C 2.436 179.578 177.584 -0.737 0.000 1.186 155 A CA 2.036 53.453 52.037 -1.035 0.000 0.620 155 A CB -1.566 16.575 19.000 -1.433 0.000 0.822 155 A HN 0.656 nan 8.150 nan 0.000 0.443 156 A N -0.709 121.679 122.820 -0.720 0.000 1.877 156 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 156 A C 2.245 179.399 177.584 -0.716 0.000 1.186 156 A CA 1.779 53.326 52.037 -0.817 0.000 0.620 156 A CB -1.008 17.119 19.000 -1.455 0.000 0.822 156 A HN 0.392 nan 8.150 nan 0.000 0.443 157 V N 0.784 120.313 119.914 -0.642 0.000 2.343 157 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 157 V C 2.398 178.282 176.094 -0.350 0.000 1.051 157 V CA 2.257 64.327 62.300 -0.383 0.000 1.036 157 V CB -0.985 30.693 31.823 -0.242 0.000 0.654 157 V HN 0.564 nan 8.190 nan 0.000 0.451 158 N N 0.345 118.730 118.700 -0.525 0.000 2.084 158 N HA -0.114 4.626 4.740 -0.000 0.000 0.190 158 N C 1.873 177.246 175.510 -0.229 0.000 1.030 158 N CA 1.660 54.421 53.050 -0.482 0.000 0.849 158 N CB -0.545 37.379 38.487 -0.938 0.000 1.012 158 N HN 0.455 nan 8.380 nan 0.000 0.423 159 A N 0.765 123.446 122.820 -0.231 0.000 1.908 159 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 159 A C 2.347 179.858 177.584 -0.121 0.000 1.181 159 A CA 1.171 53.144 52.037 -0.107 0.000 0.627 159 A CB -0.821 18.086 19.000 -0.156 0.000 0.818 159 A HN 0.287 nan 8.150 nan 0.000 0.445 160 L N -1.055 120.067 121.223 -0.169 0.000 2.056 160 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 160 L C 2.568 179.366 176.870 -0.120 0.000 1.078 160 L CA 1.094 55.852 54.840 -0.136 0.000 0.749 160 L CB -0.602 41.395 42.059 -0.102 0.000 0.901 160 L HN 0.461 nan 8.230 nan 0.000 0.433 161 C N -0.245 119.022 119.300 -0.055 0.000 2.437 161 C HA -0.073 4.387 4.460 -0.000 0.000 0.283 161 C C 2.672 177.642 174.990 -0.034 0.000 1.424 161 C CA 0.360 59.386 59.018 0.014 0.000 1.782 161 C CB -0.805 26.954 27.740 0.031 0.000 1.833 161 C HN 0.432 nan 8.230 nan 0.000 0.532 162 I N 0.314 120.858 120.570 -0.044 0.000 2.333 162 I HA -0.119 4.051 4.170 -0.000 0.000 0.246 162 I C 2.241 178.323 176.117 -0.058 0.000 1.106 162 I CA 1.456 62.748 61.300 -0.013 0.000 1.411 162 I CB -0.231 37.791 38.000 0.037 0.000 1.082 162 I HN 0.237 nan 8.210 nan 0.000 0.420 163 I N 0.812 121.320 120.570 -0.105 0.000 2.142 163 I HA -0.192 3.977 4.170 -0.000 0.000 0.240 163 I C 1.616 177.600 176.117 -0.222 0.000 1.078 163 I CA 1.408 62.621 61.300 -0.144 0.000 1.343 163 I CB -0.837 37.068 38.000 -0.159 0.000 1.046 163 I HN 0.413 nan 8.210 nan 0.000 0.405 164 G N 1.969 110.551 108.800 -0.364 0.000 2.338 164 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.296 164 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.296 164 G C 0.277 174.767 174.900 -0.683 0.000 1.040 164 G CA 0.533 45.269 45.100 -0.606 0.000 1.004 164 G HN 0.551 nan 8.290 nan 0.000 0.509 165 T N -3.385 110.751 114.554 -0.696 0.000 2.945 165 T HA 0.667 5.017 4.350 -0.000 0.000 0.286 165 T C 1.168 175.552 174.700 -0.527 0.000 1.025 165 T CA -0.186 61.644 62.100 -0.450 0.000 1.039 165 T CB 1.872 70.589 68.868 -0.251 0.000 1.068 165 T HN -0.017 nan 8.240 nan 0.000 0.497 166 E N 0.666 120.725 120.200 -0.236 0.000 2.171 166 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 166 E C 1.700 178.236 176.600 -0.107 0.000 0.997 166 E CA 1.397 57.735 56.400 -0.104 0.000 0.810 166 E CB -0.149 29.544 29.700 -0.011 0.000 0.738 166 E HN 0.936 nan 8.360 nan 0.000 0.467 167 E N 0.598 120.717 120.200 -0.135 0.000 2.028 167 E HA -0.143 4.206 4.350 -0.000 0.000 0.191 167 E C 2.018 178.554 176.600 -0.107 0.000 0.988 167 E CA 0.984 57.330 56.400 -0.090 0.000 0.799 167 E CB -0.009 29.642 29.700 -0.081 0.000 0.755 167 E HN 0.154 nan 8.360 nan 0.000 0.447 168 A N 0.696 123.385 122.820 -0.219 0.000 1.841 168 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 168 A C 2.024 179.552 177.584 -0.093 0.000 1.199 168 A CA 1.863 53.777 52.037 -0.206 0.000 0.621 168 A CB -1.354 17.440 19.000 -0.343 0.000 0.835 168 A HN 0.442 nan 8.150 nan 0.000 0.445 169 Y N 0.425 120.661 120.300 -0.106 0.000 2.096 169 Y HA -0.288 4.262 4.550 -0.000 0.000 0.278 169 Y C 2.392 178.367 175.900 0.124 0.000 1.192 169 Y CA 1.663 59.724 58.100 -0.065 0.000 1.143 169 Y CB -1.216 36.878 38.460 -0.609 0.000 0.963 169 Y HN 0.344 nan 8.280 nan 0.000 0.505 170 N N -0.309 118.510 118.700 0.198 0.000 2.289 170 N HA -0.135 4.604 4.740 -0.000 0.000 0.184 170 N C 1.915 177.522 175.510 0.161 0.000 1.016 170 N CA 0.995 54.154 53.050 0.182 0.000 0.872 170 N CB -0.525 38.024 38.487 0.103 0.000 0.973 170 N HN 0.159 nan 8.380 nan 0.000 0.433 171 V N 1.196 121.193 119.914 0.139 0.000 2.332 171 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 171 V C 0.892 177.094 176.094 0.179 0.000 1.055 171 V CA 0.901 63.282 62.300 0.135 0.000 1.038 171 V CB -0.441 31.460 31.823 0.130 0.000 0.651 171 V HN 0.227 nan 8.190 nan 0.000 0.450 172 I N 2.119 122.842 120.570 0.255 0.000 2.581 172 I HA -0.001 4.169 4.170 -0.000 0.000 0.285 172 I C 0.595 176.791 176.117 0.132 0.000 1.129 172 I CA 0.340 61.786 61.300 0.243 0.000 1.397 172 I CB -0.251 37.896 38.000 0.245 0.000 1.399 172 I HN 0.156 nan 8.210 nan 0.000 0.537 173 N N 7.091 125.807 118.700 0.026 0.000 2.482 173 N HA 0.142 4.882 4.740 -0.000 0.000 0.242 173 N C 0.938 176.444 175.510 -0.008 0.000 1.100 173 N CA -0.033 53.016 53.050 -0.003 0.000 0.946 173 N CB 0.510 38.959 38.487 -0.063 0.000 1.227 173 N HN 0.462 nan 8.380 nan 0.000 0.508 174 R N 1.742 122.252 120.500 0.016 0.000 2.073 174 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 174 R C 1.435 177.738 176.300 0.004 0.000 1.134 174 R CA 1.698 57.793 56.100 -0.009 0.000 0.952 174 R CB -0.018 30.277 30.300 -0.009 0.000 0.850 174 R HN 0.611 nan 8.270 nan 0.000 0.433 175 E N 1.323 121.532 120.200 0.015 0.000 2.160 175 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 175 E C 1.478 178.094 176.600 0.026 0.000 0.991 175 E CA 1.640 58.053 56.400 0.023 0.000 0.810 175 E CB 0.068 29.779 29.700 0.019 0.000 0.742 175 E HN 0.058 nan 8.360 nan 0.000 0.466 176 K N -0.533 119.872 120.400 0.008 0.000 2.243 176 K HA 0.122 4.442 4.320 -0.000 0.000 0.201 176 K C 1.745 178.369 176.600 0.041 0.000 1.051 176 K CA 0.598 56.891 56.287 0.009 0.000 0.970 176 K CB -0.170 32.305 32.500 -0.041 0.000 0.755 176 K HN 0.150 nan 8.250 nan 0.000 0.465 177 L N 0.561 121.798 121.223 0.023 0.000 2.046 177 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 177 L C 1.780 178.707 176.870 0.094 0.000 1.077 177 L CA 1.445 56.323 54.840 0.063 0.000 0.747 177 L CB -0.436 41.638 42.059 0.026 0.000 0.896 177 L HN 0.154 nan 8.230 nan 0.000 0.432 178 L N -0.702 120.556 121.223 0.059 0.000 2.109 178 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 178 L C 2.524 179.478 176.870 0.140 0.000 1.086 178 L CA 1.961 56.835 54.840 0.056 0.000 0.760 178 L CB -0.832 41.268 42.059 0.068 0.000 0.910 178 L HN 0.581 nan 8.230 nan 0.000 0.437 179 Q N -1.544 118.342 119.800 0.144 0.000 2.002 179 Q HA -0.320 4.020 4.340 -0.000 0.000 0.204 179 Q C 2.319 178.424 176.000 0.176 0.000 0.988 179 Q CA 2.338 58.235 55.803 0.156 0.000 0.843 179 Q CB -0.627 28.170 28.738 0.098 0.000 0.908 179 Q HN 0.573 nan 8.270 nan 0.000 0.420 180 Y N 1.178 121.499 120.300 0.035 0.000 2.081 180 Y HA -0.271 4.279 4.550 -0.000 0.000 0.280 180 Y C 1.948 177.875 175.900 0.046 0.000 1.163 180 Y CA 1.981 60.099 58.100 0.029 0.000 1.135 180 Y CB -0.479 37.986 38.460 0.009 0.000 0.970 180 Y HN 0.163 nan 8.280 nan 0.000 0.498 181 L N -1.526 119.680 121.223 -0.028 0.000 2.042 181 L HA -0.307 4.032 4.340 -0.000 0.000 0.210 181 L C 2.272 179.081 176.870 -0.102 0.000 1.076 181 L CA 1.707 56.491 54.840 -0.094 0.000 0.749 181 L CB -0.965 41.047 42.059 -0.079 0.000 0.893 181 L HN 0.225 nan 8.230 nan 0.000 0.432 182 Y N 0.606 120.850 120.300 -0.095 0.000 2.274 182 Y HA -0.241 4.309 4.550 -0.000 0.000 0.290 182 Y C 3.014 178.796 175.900 -0.196 0.000 1.145 182 Y CA 1.448 59.454 58.100 -0.156 0.000 1.203 182 Y CB -0.500 37.892 38.460 -0.114 0.000 0.984 182 Y HN 0.295 nan 8.280 nan 0.000 0.533 183 S N -1.641 114.049 115.700 -0.017 0.000 2.607 183 S HA -0.021 4.449 4.470 -0.000 0.000 0.224 183 S C 1.425 175.917 174.600 -0.180 0.000 0.969 183 S CA 0.533 58.684 58.200 -0.081 0.000 0.927 183 S CB -0.250 62.929 63.200 -0.035 0.000 0.772 183 S HN 0.207 nan 8.310 nan 0.000 0.533 184 L N 0.391 121.464 121.223 -0.251 0.000 2.537 184 L HA 0.491 4.831 4.340 -0.000 0.000 0.224 184 L C 0.748 177.374 176.870 -0.406 0.000 1.065 184 L CA 0.428 55.104 54.840 -0.275 0.000 0.860 184 L CB -0.659 41.258 42.059 -0.237 0.000 1.086 184 L HN 0.169 nan 8.230 nan 0.000 0.482 185 K N 1.233 121.262 120.400 -0.618 0.000 2.489 185 K HA 0.062 4.382 4.320 -0.000 0.000 0.278 185 K C -0.131 176.132 176.600 -0.561 0.000 1.000 185 K CA 0.489 56.172 56.287 -1.006 0.000 1.012 185 K CB 0.324 32.267 32.500 -0.929 0.000 0.903 185 K HN -0.016 nan 8.250 nan 0.000 0.485 186 Q N 4.523 123.991 119.800 -0.553 0.000 2.248 186 Q HA 0.308 4.648 4.340 -0.000 0.000 0.263 186 Q C -1.836 174.001 176.000 -0.272 0.000 1.007 186 Q CA -2.275 53.322 55.803 -0.344 0.000 0.877 186 Q CB 0.908 29.449 28.738 -0.329 0.000 1.315 186 Q HN 0.431 nan 8.270 nan 0.000 0.454 187 P HA -0.127 nan 4.420 nan 0.000 0.219 187 P C 0.527 177.781 177.300 -0.078 0.000 1.150 187 P CA 1.203 64.236 63.100 -0.113 0.000 0.814 187 P CB 0.222 31.875 31.700 -0.080 0.000 0.787 188 D N -1.298 119.058 120.400 -0.073 0.000 2.378 188 D HA 0.018 4.658 4.640 -0.000 0.000 0.227 188 D C 1.471 177.791 176.300 0.035 0.000 1.012 188 D CA 1.007 55.017 54.000 0.016 0.000 0.905 188 D CB -0.805 40.044 40.800 0.082 0.000 0.895 188 D HN 0.288 nan 8.370 nan 0.000 0.532 189 G N -0.257 108.488 108.800 -0.092 0.000 2.238 189 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 189 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 189 G C 0.479 175.262 174.900 -0.194 0.000 0.996 189 G CA 0.294 45.368 45.100 -0.044 0.000 0.632 189 G HN 0.788 nan 8.290 nan 0.000 0.503 190 S N -0.261 115.095 115.700 -0.573 0.000 2.641 190 S HA 0.799 5.269 4.470 -0.000 0.000 0.261 190 S C -0.333 173.982 174.600 -0.474 0.000 1.257 190 S CA -0.213 57.471 58.200 -0.860 0.000 0.983 190 S CB 1.392 63.658 63.200 -1.556 0.000 0.990 190 S HN 0.598 nan 8.310 nan 0.000 0.572 191 F N -0.708 118.949 119.950 -0.488 0.000 2.588 191 F HA 0.494 5.021 4.527 -0.000 0.000 0.310 191 F C -0.053 175.568 175.800 -0.298 0.000 1.082 191 F CA -1.007 56.801 58.000 -0.320 0.000 0.929 191 F CB 1.603 40.466 39.000 -0.227 0.000 1.254 191 F HN 0.458 nan 8.300 nan 0.000 0.455 192 L N 3.704 124.862 121.223 -0.109 0.000 2.417 192 L HA 0.158 4.498 4.340 -0.000 0.000 0.268 192 L C 1.255 178.038 176.870 -0.146 0.000 1.158 192 L CA -0.449 54.287 54.840 -0.174 0.000 0.819 192 L CB 0.989 42.907 42.059 -0.235 0.000 1.112 192 L HN 0.717 nan 8.230 nan 0.000 0.458 193 M N 1.503 120.993 119.600 -0.183 0.000 2.394 193 M HA -0.034 4.446 4.480 -0.000 0.000 0.264 193 M C 0.077 176.209 176.300 -0.280 0.000 1.073 193 M CA 1.113 56.302 55.300 -0.184 0.000 1.111 193 M CB -0.838 31.707 32.600 -0.091 0.000 1.401 193 M HN 0.757 nan 8.290 nan 0.000 0.448 194 H N -5.419 113.503 119.070 -0.248 0.000 2.984 194 H HA 0.311 4.867 4.556 -0.000 0.000 0.298 194 H C -0.872 174.407 175.328 -0.083 0.000 1.378 194 H CA -1.137 54.833 56.048 -0.130 0.000 1.241 194 H CB 0.191 29.881 29.762 -0.120 0.000 1.894 194 H HN -0.270 nan 8.280 nan 0.000 0.511 195 V N 2.364 122.303 119.914 0.043 0.000 2.621 195 V HA 0.167 4.287 4.120 -0.000 0.000 0.300 195 V C 1.721 177.768 176.094 -0.078 0.000 1.031 195 V CA 2.296 64.584 62.300 -0.020 0.000 1.210 195 V CB -0.135 31.731 31.823 0.072 0.000 0.864 195 V HN 1.497 nan 8.190 nan 0.000 0.477 196 G N 3.507 112.208 108.800 -0.164 0.000 2.179 196 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.260 196 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.260 196 G C 0.532 175.277 174.900 -0.258 0.000 0.977 196 G CA 0.270 45.283 45.100 -0.146 0.000 0.641 196 G HN 1.343 nan 8.290 nan 0.000 0.533 197 G N -0.808 107.610 108.800 -0.637 0.000 2.606 197 G HA2 0.672 4.632 3.960 -0.000 0.000 0.262 197 G HA3 0.672 4.632 3.960 -0.000 0.000 0.262 197 G C -0.136 174.568 174.900 -0.326 0.000 1.394 197 G CA -0.093 44.593 45.100 -0.689 0.000 1.044 197 G HN 0.451 nan 8.290 nan 0.000 0.553 198 E N -1.847 118.239 120.200 -0.190 0.000 2.259 198 E HA 0.507 4.857 4.350 -0.000 0.000 0.257 198 E C -0.225 176.320 176.600 -0.093 0.000 0.998 198 E CA -0.836 55.504 56.400 -0.100 0.000 0.866 198 E CB 2.126 31.812 29.700 -0.022 0.000 1.220 198 E HN 0.441 nan 8.360 nan 0.000 0.415 199 V N -1.096 118.774 119.914 -0.073 0.000 2.975 199 V HA 0.761 4.880 4.120 -0.000 0.000 0.318 199 V C -1.053 175.052 176.094 0.017 0.000 1.077 199 V CA -0.614 61.628 62.300 -0.096 0.000 1.000 199 V CB 1.541 33.210 31.823 -0.257 0.000 1.066 199 V HN 0.856 nan 8.190 nan 0.000 0.452 200 D N 0.246 120.675 120.400 0.048 0.000 2.720 200 D HA 0.192 4.832 4.640 -0.000 0.000 0.239 200 D C 0.274 176.733 176.300 0.265 0.000 1.218 200 D CA -0.148 53.962 54.000 0.184 0.000 0.748 200 D CB 1.170 42.011 40.800 0.068 0.000 1.387 200 D HN 0.393 nan 8.370 nan 0.000 0.438 201 V N 0.759 120.908 119.914 0.391 0.000 2.439 201 V HA -0.291 3.829 4.120 -0.000 0.000 0.253 201 V C 2.597 178.875 176.094 0.306 0.000 1.074 201 V CA 2.326 64.880 62.300 0.423 0.000 1.076 201 V CB -0.899 31.081 31.823 0.262 0.000 0.664 201 V HN 0.746 nan 8.190 nan 0.000 0.461 202 R N 1.037 121.745 120.500 0.347 0.000 2.105 202 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 202 R C 2.575 179.005 176.300 0.217 0.000 1.135 202 R CA 2.010 58.284 56.100 0.289 0.000 0.967 202 R CB -0.304 30.186 30.300 0.316 0.000 0.861 202 R HN 0.736 nan 8.270 nan 0.000 0.442 203 S N -0.320 115.476 115.700 0.160 0.000 2.387 203 S HA 0.001 4.471 4.470 -0.000 0.000 0.226 203 S C 2.166 176.738 174.600 -0.047 0.000 1.026 203 S CA 0.660 58.898 58.200 0.063 0.000 0.972 203 S CB -0.128 63.097 63.200 0.042 0.000 0.814 203 S HN 0.431 nan 8.310 nan 0.000 0.477 204 A N 1.185 124.008 122.820 0.006 0.000 1.908 204 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 204 A C 2.089 179.623 177.584 -0.083 0.000 1.181 204 A CA 1.693 53.694 52.037 -0.060 0.000 0.627 204 A CB -1.358 17.720 19.000 0.129 0.000 0.818 204 A HN 0.708 nan 8.150 nan 0.000 0.445 205 Y N 0.211 120.455 120.300 -0.092 0.000 2.145 205 Y HA -0.270 4.279 4.550 -0.000 0.000 0.286 205 Y C 2.570 178.405 175.900 -0.109 0.000 1.145 205 Y CA 1.368 59.397 58.100 -0.118 0.000 1.148 205 Y CB -1.030 37.377 38.460 -0.087 0.000 0.981 205 Y HN 0.371 nan 8.280 nan 0.000 0.507 206 C N 0.764 119.892 119.300 -0.287 0.000 2.393 206 C HA -0.242 4.218 4.460 -0.000 0.000 0.276 206 C C 3.116 177.988 174.990 -0.197 0.000 1.215 206 C CA 1.726 60.564 59.018 -0.300 0.000 1.743 206 C CB -1.824 25.876 27.740 -0.066 0.000 2.044 206 C HN 0.763 nan 8.230 nan 0.000 0.464 207 A N 0.198 122.881 122.820 -0.230 0.000 1.902 207 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 207 A C 2.357 179.896 177.584 -0.075 0.000 1.181 207 A CA 2.219 54.120 52.037 -0.226 0.000 0.623 207 A CB -0.958 17.631 19.000 -0.685 0.000 0.818 207 A HN 0.627 nan 8.150 nan 0.000 0.443 208 A N -0.955 121.713 122.820 -0.253 0.000 1.902 208 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 208 A C 2.475 179.927 177.584 -0.220 0.000 1.181 208 A CA 2.189 53.937 52.037 -0.481 0.000 0.623 208 A CB -0.989 17.665 19.000 -0.577 0.000 0.818 208 A HN 0.503 nan 8.150 nan 0.000 0.443 209 S N -0.615 114.955 115.700 -0.216 0.000 2.348 209 S HA -0.167 4.303 4.470 -0.000 0.000 0.221 209 S C 2.107 176.742 174.600 0.059 0.000 1.033 209 S CA 2.207 60.389 58.200 -0.030 0.000 1.010 209 S CB -0.759 62.356 63.200 -0.142 0.000 0.891 209 S HN 0.967 nan 8.310 nan 0.000 0.442 210 V N 0.456 120.369 119.914 -0.001 0.000 2.427 210 V HA 0.099 4.218 4.120 -0.000 0.000 0.248 210 V C 2.424 178.498 176.094 -0.032 0.000 1.051 210 V CA 1.658 63.942 62.300 -0.028 0.000 1.048 210 V CB -1.592 30.227 31.823 -0.007 0.000 0.666 210 V HN 0.474 nan 8.190 nan 0.000 0.456 211 A N -0.047 122.791 122.820 0.029 0.000 1.972 211 A HA -0.153 4.166 4.320 -0.000 0.000 0.219 211 A C 2.506 180.117 177.584 0.044 0.000 1.169 211 A CA 2.268 54.352 52.037 0.077 0.000 0.635 211 A CB -0.862 18.327 19.000 0.316 0.000 0.810 211 A HN 0.592 nan 8.150 nan 0.000 0.446 212 S N -0.598 115.126 115.700 0.040 0.000 2.336 212 S HA -0.009 4.461 4.470 -0.000 0.000 0.216 212 S C 1.862 176.465 174.600 0.004 0.000 1.032 212 S CA 1.143 59.378 58.200 0.058 0.000 0.973 212 S CB -0.433 62.863 63.200 0.160 0.000 0.888 212 S HN 0.474 nan 8.310 nan 0.000 0.455 213 L N 1.217 122.413 121.223 -0.046 0.000 2.187 213 L HA -0.090 4.249 4.340 -0.000 0.000 0.213 213 L C 2.314 179.090 176.870 -0.157 0.000 1.100 213 L CA 1.626 56.386 54.840 -0.132 0.000 0.765 213 L CB -0.652 41.288 42.059 -0.199 0.000 0.904 213 L HN 0.520 nan 8.230 nan 0.000 0.437 214 T N -4.957 109.391 114.554 -0.342 0.000 3.105 214 T HA 0.111 4.461 4.350 -0.000 0.000 0.253 214 T C 0.800 175.269 174.700 -0.384 0.000 1.047 214 T CA 0.001 61.604 62.100 -0.828 0.000 0.944 214 T CB -0.166 68.169 68.868 -0.888 0.000 1.016 214 T HN 0.281 nan 8.240 nan 0.000 0.544 215 N N 0.811 119.435 118.700 -0.127 0.000 2.708 215 N HA -0.134 4.606 4.740 -0.000 0.000 0.255 215 N C 0.006 175.499 175.510 -0.028 0.000 1.046 215 N CA 0.351 53.386 53.050 -0.025 0.000 0.715 215 N CB -1.610 36.896 38.487 0.032 0.000 0.895 215 N HN 0.549 nan 8.380 nan 0.000 0.545 216 I N 0.214 120.769 120.570 -0.026 0.000 4.154 216 I HA 0.188 4.358 4.170 -0.000 0.000 0.334 216 I C 0.636 176.766 176.117 0.023 0.000 1.371 216 I CA -0.108 61.185 61.300 -0.011 0.000 1.110 216 I CB -0.107 37.865 38.000 -0.046 0.000 1.085 216 I HN 0.264 nan 8.210 nan 0.000 0.398 217 I N 3.253 123.868 120.570 0.074 0.000 2.406 217 I HA -0.007 4.163 4.170 -0.000 0.000 0.293 217 I C 1.123 177.292 176.117 0.085 0.000 1.101 217 I CA 0.155 61.532 61.300 0.129 0.000 1.334 217 I CB 0.204 38.342 38.000 0.230 0.000 1.421 217 I HN 0.173 nan 8.210 nan 0.000 0.513 218 T N 3.514 118.095 114.554 0.045 0.000 2.816 218 T HA 0.286 4.636 4.350 -0.000 0.000 0.282 218 T C -1.656 173.098 174.700 0.089 0.000 0.993 218 T CA -1.685 60.465 62.100 0.083 0.000 0.994 218 T CB 1.149 70.106 68.868 0.149 0.000 1.025 218 T HN 0.287 nan 8.240 nan 0.000 0.529 219 P HA 0.019 nan 4.420 nan 0.000 0.225 219 P C 0.775 178.128 177.300 0.088 0.000 1.148 219 P CA 0.825 63.976 63.100 0.085 0.000 0.779 219 P CB 0.034 31.773 31.700 0.066 0.000 0.780 220 D N -2.350 118.108 120.400 0.097 0.000 2.500 220 D HA 0.014 4.654 4.640 -0.000 0.000 0.218 220 D C 1.647 177.969 176.300 0.037 0.000 1.140 220 D CA -0.227 53.824 54.000 0.086 0.000 0.830 220 D CB -0.699 40.156 40.800 0.092 0.000 1.055 220 D HN -0.041 nan 8.370 nan 0.000 0.512 221 L N 0.704 121.883 121.223 -0.074 0.000 1.991 221 L HA -0.135 4.205 4.340 -0.000 0.000 0.221 221 L C 1.157 177.745 176.870 -0.471 0.000 1.079 221 L CA 1.886 56.439 54.840 -0.479 0.000 0.778 221 L CB -0.924 40.684 42.059 -0.751 0.000 0.893 221 L HN -0.056 nan 8.230 nan 0.000 0.437 222 F N -0.189 119.799 119.950 0.064 0.000 2.660 222 F HA 0.252 4.779 4.527 -0.000 0.000 0.297 222 F C 0.907 176.760 175.800 0.088 0.000 1.132 222 F CA -0.523 57.552 58.000 0.124 0.000 1.372 222 F CB -0.733 38.320 39.000 0.089 0.000 1.003 222 F HN 0.200 nan 8.300 nan 0.000 0.524 223 E N 0.462 120.747 120.200 0.142 0.000 2.415 223 E HA 0.338 4.688 4.350 -0.000 0.000 0.260 223 E C 1.382 178.037 176.600 0.091 0.000 1.016 223 E CA 0.922 57.385 56.400 0.106 0.000 0.924 223 E CB 0.192 29.928 29.700 0.061 0.000 0.961 223 E HN 0.483 nan 8.360 nan 0.000 0.459 224 G N 3.376 112.244 108.800 0.114 0.000 2.225 224 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.254 224 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.254 224 G C 1.056 176.070 174.900 0.190 0.000 0.988 224 G CA 0.500 45.672 45.100 0.120 0.000 0.625 224 G HN 0.606 nan 8.290 nan 0.000 0.527 225 T N 0.978 115.673 114.554 0.235 0.000 2.777 225 T HA 0.188 4.538 4.350 -0.000 0.000 0.266 225 T C 2.749 177.615 174.700 0.276 0.000 1.040 225 T CA 2.329 64.617 62.100 0.313 0.000 1.141 225 T CB -0.361 68.777 68.868 0.450 0.000 0.868 225 T HN 1.166 nan 8.240 nan 0.000 0.444 226 A N 1.502 124.435 122.820 0.188 0.000 1.930 226 A HA -0.081 4.238 4.320 -0.000 0.000 0.217 226 A C 2.208 179.863 177.584 0.117 0.000 1.175 226 A CA 1.466 53.578 52.037 0.125 0.000 0.627 226 A CB -0.452 18.595 19.000 0.078 0.000 0.815 226 A HN 0.399 nan 8.150 nan 0.000 0.443 227 E N -1.381 118.898 120.200 0.131 0.000 2.106 227 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 227 E C 1.566 178.235 176.600 0.115 0.000 0.984 227 E CA 1.217 57.677 56.400 0.099 0.000 0.806 227 E CB -0.321 29.437 29.700 0.097 0.000 0.750 227 E HN 0.848 nan 8.360 nan 0.000 0.458 228 W N 0.586 121.900 121.300 0.024 0.000 2.409 228 W HA -0.025 4.635 4.660 -0.000 0.000 0.299 228 W C 1.654 178.175 176.519 0.004 0.000 1.203 228 W CA 1.148 58.502 57.345 0.016 0.000 1.298 228 W CB -0.075 29.404 29.460 0.033 0.000 1.127 228 W HN -0.036 nan 8.180 nan 0.000 0.528 229 I N 0.891 121.626 120.570 0.275 0.000 2.226 229 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 229 I C 2.594 178.633 176.117 -0.130 0.000 1.100 229 I CA 1.514 62.863 61.300 0.081 0.000 1.374 229 I CB -1.067 37.028 38.000 0.158 0.000 1.057 229 I HN 0.073 nan 8.210 nan 0.000 0.413 230 A N 1.538 124.315 122.820 -0.072 0.000 2.024 230 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 230 A C 2.135 179.617 177.584 -0.171 0.000 1.164 230 A CA 1.433 53.410 52.037 -0.100 0.000 0.643 230 A CB -0.666 18.306 19.000 -0.047 0.000 0.806 230 A HN 0.567 nan 8.150 nan 0.000 0.451 231 R N -1.318 119.024 120.500 -0.263 0.000 2.335 231 R HA 0.167 4.507 4.340 -0.000 0.000 0.223 231 R C 0.589 176.663 176.300 -0.377 0.000 0.940 231 R CA 0.681 56.606 56.100 -0.290 0.000 1.086 231 R CB -0.817 29.319 30.300 -0.274 0.000 1.073 231 R HN 0.382 nan 8.270 nan 0.000 0.504 232 C N 0.455 119.503 119.300 -0.421 0.000 2.906 232 C HA 0.125 4.584 4.460 -0.000 0.000 0.274 232 C C 0.831 175.643 174.990 -0.296 0.000 1.257 232 C CA -0.377 58.395 59.018 -0.410 0.000 1.695 232 C CB -0.881 26.562 27.740 -0.494 0.000 1.958 232 C HN 0.531 nan 8.230 nan 0.000 0.619 233 Q N 3.022 122.671 119.800 -0.252 0.000 2.288 233 Q HA 0.246 4.586 4.340 -0.000 0.000 0.258 233 Q C -0.014 175.859 176.000 -0.211 0.000 0.957 233 Q CA 0.119 55.777 55.803 -0.242 0.000 0.919 233 Q CB 0.643 29.267 28.738 -0.190 0.000 1.185 233 Q HN 0.684 nan 8.270 nan 0.000 0.408 234 N N 3.435 121.970 118.700 -0.275 0.000 2.725 234 N HA 0.154 4.894 4.740 -0.000 0.000 0.312 234 N C 0.863 176.248 175.510 -0.209 0.000 1.295 234 N CA -0.598 52.331 53.050 -0.201 0.000 0.914 234 N CB -0.316 38.011 38.487 -0.267 0.000 1.177 234 N HN 0.821 nan 8.380 nan 0.000 0.601 235 W N -0.559 120.682 121.300 -0.098 0.000 2.364 235 W HA -0.037 4.623 4.660 -0.000 0.000 0.281 235 W C 0.665 177.156 176.519 -0.046 0.000 1.219 235 W CA 0.914 58.224 57.345 -0.059 0.000 1.220 235 W CB -1.044 28.395 29.460 -0.036 0.000 1.127 235 W HN 0.575 nan 8.180 nan 0.000 0.556 236 E N 0.326 119.978 120.200 -0.912 0.000 2.150 236 E HA 0.051 4.401 4.350 -0.000 0.000 0.193 236 E C 2.163 178.535 176.600 -0.381 0.000 0.985 236 E CA 1.387 57.359 56.400 -0.713 0.000 0.814 236 E CB -0.493 28.621 29.700 -0.977 0.000 0.752 236 E HN 0.457 nan 8.360 nan 0.000 0.466 237 G N 0.350 108.881 108.800 -0.449 0.000 2.278 237 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.210 237 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.210 237 G C 0.555 175.172 174.900 -0.472 0.000 1.000 237 G CA -0.199 44.733 45.100 -0.280 0.000 0.635 237 G HN 0.542 nan 8.290 nan 0.000 0.495 238 G N -0.365 107.784 108.800 -1.085 0.000 2.509 238 G HA2 0.635 4.595 3.960 -0.000 0.000 0.269 238 G HA3 0.635 4.595 3.960 -0.000 0.000 0.269 238 G C -0.259 174.179 174.900 -0.770 0.000 1.416 238 G CA -0.478 43.812 45.100 -1.351 0.000 1.052 238 G HN 0.695 nan 8.290 nan 0.000 0.542 239 I N 0.130 120.336 120.570 -0.607 0.000 2.498 239 I HA 0.428 4.598 4.170 -0.000 0.000 0.290 239 I C 0.724 176.695 176.117 -0.243 0.000 1.032 239 I CA -0.764 60.332 61.300 -0.339 0.000 1.073 239 I CB 2.128 40.008 38.000 -0.199 0.000 1.251 239 I HN 0.579 nan 8.210 nan 0.000 0.426 240 G N 2.757 111.404 108.800 -0.255 0.000 2.504 240 G HA2 0.385 4.345 3.960 -0.000 0.000 0.288 240 G HA3 0.385 4.345 3.960 -0.000 0.000 0.288 240 G C 0.957 175.632 174.900 -0.375 0.000 1.182 240 G CA -0.150 44.812 45.100 -0.230 0.000 0.894 240 G HN 0.835 nan 8.290 nan 0.000 0.521 241 G N -1.399 107.016 108.800 -0.642 0.000 2.448 241 G HA2 0.189 4.149 3.960 -0.000 0.000 0.219 241 G HA3 0.189 4.149 3.960 -0.000 0.000 0.219 241 G C 0.298 174.894 174.900 -0.505 0.000 1.127 241 G CA 1.315 45.671 45.100 -1.240 0.000 0.766 241 G HN 0.714 nan 8.290 nan 0.000 0.552 242 V N -0.132 119.590 119.914 -0.320 0.000 3.077 242 V HA 0.383 4.503 4.120 -0.000 0.000 0.299 242 V C -2.447 173.510 176.094 -0.229 0.000 1.276 242 V CA -1.694 60.506 62.300 -0.167 0.000 0.993 242 V CB 2.741 34.541 31.823 -0.039 0.000 1.076 242 V HN -0.088 nan 8.190 nan 0.000 0.434 243 P HA 0.242 nan 4.420 nan 0.000 0.260 243 P C 0.758 177.980 177.300 -0.131 0.000 1.172 243 P CA 1.810 64.758 63.100 -0.253 0.000 0.760 243 P CB 0.318 31.851 31.700 -0.277 0.000 0.773 244 G N 2.109 110.848 108.800 -0.101 0.000 2.213 244 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.226 244 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.226 244 G C 0.195 175.089 174.900 -0.011 0.000 0.992 244 G CA -0.476 44.605 45.100 -0.032 0.000 0.632 244 G HN 0.409 nan 8.290 nan 0.000 0.511 245 M N 1.493 121.056 119.600 -0.061 0.000 2.255 245 M HA 0.330 4.810 4.480 -0.000 0.000 0.336 245 M C 0.826 177.102 176.300 -0.040 0.000 1.135 245 M CA -0.442 54.830 55.300 -0.048 0.000 1.145 245 M CB 0.977 33.507 32.600 -0.116 0.000 1.473 245 M HN 0.462 nan 8.290 nan 0.000 0.462 246 E N 1.580 121.789 120.200 0.014 0.000 2.418 246 E HA 0.272 4.622 4.350 -0.000 0.000 0.261 246 E C -0.640 175.919 176.600 -0.069 0.000 1.070 246 E CA -0.447 55.950 56.400 -0.006 0.000 0.931 246 E CB 0.817 30.563 29.700 0.076 0.000 0.954 246 E HN 0.715 nan 8.360 nan 0.000 0.439 247 A N 4.061 126.747 122.820 -0.224 0.000 2.546 247 A HA 0.021 4.341 4.320 -0.000 0.000 0.243 247 A C -0.345 177.266 177.584 0.046 0.000 1.063 247 A CA 0.246 52.058 52.037 -0.375 0.000 0.757 247 A CB 0.109 18.551 19.000 -0.929 0.000 0.991 247 A HN 0.689 nan 8.150 nan 0.000 0.503 248 H N 1.929 120.981 119.070 -0.031 0.000 2.782 248 H HA 0.397 4.953 4.556 -0.000 0.000 0.347 248 H C 1.118 176.614 175.328 0.279 0.000 1.038 248 H CA 0.078 56.251 56.048 0.210 0.000 1.255 248 H CB 1.528 31.453 29.762 0.271 0.000 1.623 248 H HN 0.632 nan 8.280 nan 0.000 0.525 249 G N 2.809 111.782 108.800 0.288 0.000 2.446 249 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 249 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 249 G C 1.516 176.651 174.900 0.391 0.000 1.168 249 G CA 0.824 46.138 45.100 0.357 0.000 0.771 249 G HN 0.682 nan 8.290 nan 0.000 0.551 250 G N -0.285 108.724 108.800 0.349 0.000 2.418 250 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 250 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 250 G C 1.637 176.375 174.900 -0.270 0.000 1.158 250 G CA 1.008 45.897 45.100 -0.353 0.000 0.771 250 G HN 0.442 nan 8.290 nan 0.000 0.545 251 Y N 1.278 121.628 120.300 0.084 0.000 2.220 251 Y HA -0.018 4.531 4.550 -0.000 0.000 0.291 251 Y C 3.294 179.194 175.900 0.001 0.000 1.129 251 Y CA 1.386 59.454 58.100 -0.053 0.000 1.161 251 Y CB -0.855 37.520 38.460 -0.142 0.000 0.997 251 Y HN 0.105 nan 8.280 nan 0.000 0.522 252 T N 0.744 115.423 114.554 0.208 0.000 2.684 252 T HA -0.267 4.083 4.350 -0.000 0.000 0.267 252 T C 1.691 176.446 174.700 0.093 0.000 1.036 252 T CA 1.728 63.888 62.100 0.100 0.000 1.148 252 T CB -0.881 68.060 68.868 0.122 0.000 0.863 252 T HN 0.336 nan 8.240 nan 0.000 0.436 253 F N 1.607 121.590 119.950 0.055 0.000 2.091 253 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 253 F C 2.460 178.186 175.800 -0.124 0.000 1.103 253 F CA 0.900 58.908 58.000 0.014 0.000 1.228 253 F CB -0.870 38.258 39.000 0.214 0.000 0.984 253 F HN 0.191 nan 8.300 nan 0.000 0.477 254 C N 0.702 119.875 119.300 -0.211 0.000 2.429 254 C HA -0.084 4.376 4.460 -0.000 0.000 0.277 254 C C 3.105 177.953 174.990 -0.237 0.000 1.262 254 C CA 1.136 59.913 59.018 -0.402 0.000 1.733 254 C CB -1.970 25.728 27.740 -0.069 0.000 2.010 254 C HN 0.737 nan 8.230 nan 0.000 0.483 255 G N 0.389 109.130 108.800 -0.098 0.000 2.453 255 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.215 255 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.215 255 G C 1.502 176.330 174.900 -0.121 0.000 1.201 255 G CA 1.079 46.145 45.100 -0.057 0.000 0.784 255 G HN 0.434 nan 8.290 nan 0.000 0.545 256 L N 1.520 122.642 121.223 -0.168 0.000 2.017 256 L HA 0.122 4.462 4.340 -0.000 0.000 0.208 256 L C 3.103 179.829 176.870 -0.241 0.000 1.073 256 L CA 2.217 56.956 54.840 -0.169 0.000 0.745 256 L CB -0.925 41.054 42.059 -0.134 0.000 0.894 256 L HN 0.272 nan 8.230 nan 0.000 0.432 257 A N -0.215 122.324 122.820 -0.470 0.000 1.859 257 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 257 A C 2.497 179.974 177.584 -0.178 0.000 1.198 257 A CA 2.484 54.241 52.037 -0.467 0.000 0.629 257 A CB -1.471 16.934 19.000 -0.991 0.000 0.830 257 A HN 0.614 nan 8.150 nan 0.000 0.446 258 A N -0.479 122.296 122.820 -0.074 0.000 1.917 258 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 258 A C 2.180 179.709 177.584 -0.092 0.000 1.182 258 A CA 1.774 53.799 52.037 -0.021 0.000 0.633 258 A CB -0.711 18.305 19.000 0.026 0.000 0.819 258 A HN 0.517 nan 8.150 nan 0.000 0.448 259 L N -0.740 120.437 121.223 -0.076 0.000 2.201 259 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 259 L C 2.420 179.256 176.870 -0.057 0.000 1.105 259 L CA 0.669 55.475 54.840 -0.057 0.000 0.775 259 L CB -0.397 41.637 42.059 -0.040 0.000 0.913 259 L HN 0.256 nan 8.230 nan 0.000 0.440 260 V N 0.035 119.907 119.914 -0.071 0.000 2.358 260 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 260 V C 2.306 178.377 176.094 -0.038 0.000 1.047 260 V CA 1.548 63.823 62.300 -0.043 0.000 1.035 260 V CB -0.172 31.624 31.823 -0.044 0.000 0.658 260 V HN 0.297 nan 8.190 nan 0.000 0.452 261 I N -0.089 120.431 120.570 -0.082 0.000 2.127 261 I HA -0.265 3.905 4.170 -0.000 0.000 0.241 261 I C 2.110 178.177 176.117 -0.083 0.000 1.075 261 I CA 1.778 63.026 61.300 -0.087 0.000 1.334 261 I CB -0.320 37.580 38.000 -0.166 0.000 1.040 261 I HN 0.251 nan 8.210 nan 0.000 0.405 262 L N 0.754 121.903 121.223 -0.124 0.000 2.622 262 L HA -0.066 4.274 4.340 -0.000 0.000 0.233 262 L C 0.540 177.396 176.870 -0.024 0.000 1.156 262 L CA 0.358 55.142 54.840 -0.093 0.000 0.866 262 L CB -0.478 41.522 42.059 -0.099 0.000 0.980 262 L HN 0.249 nan 8.230 nan 0.000 0.448 263 K N 0.280 120.671 120.400 -0.015 0.000 3.117 263 K HA -0.176 4.144 4.320 -0.000 0.000 0.269 263 K C 0.089 176.695 176.600 0.010 0.000 1.098 263 K CA 0.705 56.997 56.287 0.008 0.000 0.785 263 K CB -1.615 30.899 32.500 0.022 0.000 1.242 263 K HN 0.429 nan 8.250 nan 0.000 0.491 264 K N 0.155 120.556 120.400 0.002 0.000 2.592 264 K HA 0.065 4.385 4.320 -0.000 0.000 0.203 264 K C 0.676 177.277 176.600 0.002 0.000 1.070 264 K CA -0.088 56.204 56.287 0.008 0.000 1.062 264 K CB 0.701 33.211 32.500 0.017 0.000 0.814 264 K HN 0.135 nan 8.250 nan 0.000 0.502 265 E N 0.789 120.987 120.200 -0.002 0.000 2.169 265 E HA -0.222 4.128 4.350 -0.000 0.000 0.202 265 E C 1.454 178.053 176.600 -0.002 0.000 1.016 265 E CA 1.295 57.691 56.400 -0.006 0.000 0.817 265 E CB -0.143 29.557 29.700 -0.000 0.000 0.736 265 E HN 0.025 nan 8.360 nan 0.000 0.462 266 R N 0.380 120.883 120.500 0.005 0.000 2.303 266 R HA 0.039 4.379 4.340 -0.000 0.000 0.225 266 R C 1.959 178.260 176.300 0.001 0.000 1.114 266 R CA 0.812 56.915 56.100 0.005 0.000 1.007 266 R CB -0.512 29.793 30.300 0.008 0.000 0.861 266 R HN 0.086 nan 8.270 nan 0.000 0.471 267 S N -0.230 115.469 115.700 -0.000 0.000 2.447 267 S HA -0.022 4.448 4.470 -0.000 0.000 0.233 267 S C 0.539 175.130 174.600 -0.016 0.000 1.006 267 S CA 0.425 58.623 58.200 -0.003 0.000 0.957 267 S CB -0.025 63.177 63.200 0.003 0.000 0.773 267 S HN 0.033 nan 8.310 nan 0.000 0.507 268 L N 2.182 123.392 121.223 -0.021 0.000 2.454 268 L HA 0.372 4.712 4.340 -0.000 0.000 0.256 268 L C 0.527 177.384 176.870 -0.022 0.000 1.136 268 L CA -0.407 54.413 54.840 -0.033 0.000 0.804 268 L CB 0.148 42.184 42.059 -0.038 0.000 1.181 268 L HN 0.006 nan 8.230 nan 0.000 0.469 269 N N 1.673 120.356 118.700 -0.029 0.000 2.868 269 N HA 0.021 4.761 4.740 -0.000 0.000 0.252 269 N C 0.799 176.307 175.510 -0.003 0.000 1.130 269 N CA -0.178 52.864 53.050 -0.013 0.000 1.026 269 N CB 0.073 38.550 38.487 -0.015 0.000 1.335 269 N HN 0.397 nan 8.380 nan 0.000 0.516 270 L N 2.523 123.750 121.223 0.007 0.000 2.043 270 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 270 L C 2.343 179.236 176.870 0.039 0.000 1.075 270 L CA 1.519 56.373 54.840 0.022 0.000 0.752 270 L CB -0.664 41.410 42.059 0.024 0.000 0.891 270 L HN 0.555 nan 8.230 nan 0.000 0.432 271 K N -0.477 119.945 120.400 0.037 0.000 2.026 271 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 271 K C 2.192 178.829 176.600 0.060 0.000 1.048 271 K CA 1.780 58.096 56.287 0.049 0.000 0.929 271 K CB -0.005 32.520 32.500 0.041 0.000 0.713 271 K HN 0.506 nan 8.250 nan 0.000 0.439 272 S N 0.796 116.524 115.700 0.047 0.000 2.428 272 S HA -0.127 4.343 4.470 -0.000 0.000 0.230 272 S C 1.953 176.601 174.600 0.079 0.000 1.014 272 S CA 0.769 59.002 58.200 0.055 0.000 0.957 272 S CB -0.209 63.006 63.200 0.025 0.000 0.784 272 S HN 0.329 nan 8.310 nan 0.000 0.499 273 L N 0.961 122.222 121.223 0.062 0.000 2.095 273 L HA 0.298 4.638 4.340 -0.000 0.000 0.204 273 L C 2.154 179.130 176.870 0.178 0.000 1.080 273 L CA 1.339 56.238 54.840 0.099 0.000 0.759 273 L CB -0.983 41.096 42.059 0.032 0.000 0.914 273 L HN 0.367 nan 8.230 nan 0.000 0.439 274 L N -0.151 121.151 121.223 0.133 0.000 2.042 274 L HA -0.236 4.103 4.340 -0.000 0.000 0.210 274 L C 2.595 179.558 176.870 0.155 0.000 1.076 274 L CA 2.247 57.172 54.840 0.142 0.000 0.749 274 L CB -0.757 41.373 42.059 0.119 0.000 0.893 274 L HN 0.575 nan 8.230 nan 0.000 0.432 275 Q N -1.657 118.231 119.800 0.146 0.000 2.084 275 Q HA -0.284 4.056 4.340 -0.000 0.000 0.202 275 Q C 2.052 178.149 176.000 0.161 0.000 0.978 275 Q CA 2.394 58.279 55.803 0.136 0.000 0.844 275 Q CB -0.544 28.265 28.738 0.118 0.000 0.898 275 Q HN 0.661 nan 8.270 nan 0.000 0.426 276 W N -0.071 121.235 121.300 0.009 0.000 2.379 276 W HA -0.174 4.486 4.660 -0.000 0.000 0.307 276 W C 1.765 178.294 176.519 0.016 0.000 1.200 276 W CA 2.062 59.399 57.345 -0.013 0.000 1.297 276 W CB -0.322 29.103 29.460 -0.058 0.000 1.140 276 W HN 0.087 nan 8.180 nan 0.000 0.507 277 V N 0.701 120.713 119.914 0.164 0.000 2.220 277 V HA -0.395 3.725 4.120 -0.000 0.000 0.246 277 V C 2.473 178.562 176.094 -0.008 0.000 1.049 277 V CA 3.133 65.419 62.300 -0.024 0.000 1.003 277 V CB -2.343 29.523 31.823 0.072 0.000 0.634 277 V HN 0.389 nan 8.190 nan 0.000 0.444 278 T N -0.731 113.884 114.554 0.102 0.000 2.721 278 T HA -0.270 4.080 4.350 -0.000 0.000 0.268 278 T C 1.710 176.427 174.700 0.028 0.000 1.038 278 T CA 2.212 64.397 62.100 0.141 0.000 1.145 278 T CB -0.933 68.021 68.868 0.143 0.000 0.858 278 T HN 0.490 nan 8.240 nan 0.000 0.459 279 S N 0.902 116.562 115.700 -0.067 0.000 2.607 279 S HA 0.146 4.616 4.470 -0.000 0.000 0.224 279 S C 1.706 176.169 174.600 -0.228 0.000 0.969 279 S CA -0.082 58.042 58.200 -0.127 0.000 0.927 279 S CB -0.126 63.005 63.200 -0.116 0.000 0.772 279 S HN 0.445 nan 8.310 nan 0.000 0.533 280 R N 1.216 121.553 120.500 -0.271 0.000 2.310 280 R HA 0.208 4.548 4.340 -0.000 0.000 0.202 280 R C 0.532 176.708 176.300 -0.208 0.000 0.933 280 R CA 0.039 55.971 56.100 -0.281 0.000 1.054 280 R CB -0.254 29.799 30.300 -0.411 0.000 0.985 280 R HN 0.488 nan 8.270 nan 0.000 0.489 281 Q N 0.967 120.551 119.800 -0.360 0.000 2.267 281 Q HA 0.185 4.525 4.340 -0.000 0.000 0.255 281 Q C -0.464 175.319 176.000 -0.361 0.000 0.923 281 Q CA -0.365 55.006 55.803 -0.720 0.000 0.925 281 Q CB 0.859 29.105 28.738 -0.821 0.000 1.195 281 Q HN -0.147 nan 8.270 nan 0.000 0.417 282 M N 4.682 124.083 119.600 -0.332 0.000 2.220 282 M HA 0.057 4.536 4.480 -0.000 0.000 0.343 282 M C 1.104 177.364 176.300 -0.067 0.000 1.470 282 M CA 0.497 55.702 55.300 -0.158 0.000 1.161 282 M CB 0.109 32.626 32.600 -0.139 0.000 1.737 282 M HN 0.678 nan 8.290 nan 0.000 0.464 283 R N 1.142 121.636 120.500 -0.010 0.000 2.211 283 R HA -0.195 4.145 4.340 -0.000 0.000 0.240 283 R C 1.137 177.530 176.300 0.155 0.000 1.144 283 R CA 1.647 57.783 56.100 0.061 0.000 0.992 283 R CB -0.483 29.847 30.300 0.049 0.000 0.869 283 R HN 0.538 nan 8.270 nan 0.000 0.462 284 F N 1.662 121.615 119.950 0.005 0.000 2.387 284 F HA 0.176 4.703 4.527 -0.000 0.000 0.278 284 F C 1.798 177.792 175.800 0.323 0.000 1.010 284 F CA 0.703 58.728 58.000 0.042 0.000 1.236 284 F CB 0.151 39.117 39.000 -0.058 0.000 1.137 284 F HN -0.147 nan 8.300 nan 0.000 0.604 285 E N 0.404 120.733 120.200 0.213 0.000 2.110 285 E HA 0.047 4.397 4.350 -0.000 0.000 0.193 285 E C 1.819 178.457 176.600 0.064 0.000 0.988 285 E CA 1.554 58.018 56.400 0.106 0.000 0.804 285 E CB -0.648 29.037 29.700 -0.025 0.000 0.745 285 E HN 0.645 nan 8.360 nan 0.000 0.458 286 G N -0.542 108.223 108.800 -0.058 0.000 2.234 286 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.235 286 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.235 286 G C 0.576 175.341 174.900 -0.224 0.000 0.997 286 G CA -0.042 45.005 45.100 -0.089 0.000 0.623 286 G HN 0.650 nan 8.290 nan 0.000 0.514 287 G N -0.747 107.779 108.800 -0.457 0.000 2.557 287 G HA2 0.649 4.609 3.960 -0.000 0.000 0.302 287 G HA3 0.649 4.609 3.960 -0.000 0.000 0.302 287 G C -0.679 173.980 174.900 -0.402 0.000 1.311 287 G CA -0.971 43.861 45.100 -0.446 0.000 1.030 287 G HN 0.282 nan 8.290 nan 0.000 0.509 288 F N -0.078 119.771 119.950 -0.169 0.000 2.443 288 F HA 0.363 4.890 4.527 -0.000 0.000 0.335 288 F C 0.807 176.535 175.800 -0.121 0.000 1.104 288 F CA -0.685 57.228 58.000 -0.146 0.000 1.013 288 F CB 2.049 40.972 39.000 -0.127 0.000 1.136 288 F HN 0.494 nan 8.300 nan 0.000 0.470 289 Q N 1.084 120.855 119.800 -0.049 0.000 2.260 289 Q HA 0.518 4.858 4.340 -0.000 0.000 0.238 289 Q C 0.683 176.384 176.000 -0.498 0.000 0.948 289 Q CA -0.399 55.294 55.803 -0.182 0.000 0.895 289 Q CB 1.346 29.976 28.738 -0.180 0.000 1.218 289 Q HN 0.855 nan 8.270 nan 0.000 0.470 290 G N 1.091 109.326 108.800 -0.942 0.000 2.603 290 G HA2 0.051 4.011 3.960 -0.000 0.000 0.214 290 G HA3 0.051 4.011 3.960 -0.000 0.000 0.214 290 G C 0.268 174.786 174.900 -0.637 0.000 1.140 290 G CA -0.118 44.067 45.100 -1.525 0.000 0.800 290 G HN 0.452 nan 8.290 nan 0.000 0.533 291 R N -1.320 118.955 120.500 -0.374 0.000 2.698 291 R HA 0.333 4.673 4.340 -0.000 0.000 0.275 291 R C -1.049 175.185 176.300 -0.110 0.000 1.001 291 R CA -0.821 55.206 56.100 -0.123 0.000 0.896 291 R CB 1.634 31.904 30.300 -0.049 0.000 1.218 291 R HN 0.089 nan 8.270 nan 0.000 0.462 292 C N 2.986 122.269 119.300 -0.029 0.000 2.611 292 C HA 0.040 4.500 4.460 -0.000 0.000 0.416 292 C C 0.800 175.781 174.990 -0.015 0.000 1.366 292 C CA 0.542 59.531 59.018 -0.048 0.000 1.761 292 C CB -0.971 26.785 27.740 0.026 0.000 2.619 292 C HN 0.965 nan 8.230 nan 0.000 0.606 293 N N 2.521 121.201 118.700 -0.033 0.000 2.818 293 N HA -0.134 4.606 4.740 -0.000 0.000 0.250 293 N C -0.404 175.095 175.510 -0.018 0.000 1.108 293 N CA 1.347 54.389 53.050 -0.014 0.000 0.745 293 N CB -0.837 37.661 38.487 0.019 0.000 1.104 293 N HN 0.847 nan 8.380 nan 0.000 0.557 294 K N -0.681 119.692 120.400 -0.044 0.000 2.208 294 K HA 0.572 4.892 4.320 -0.000 0.000 0.240 294 K C -0.197 176.377 176.600 -0.043 0.000 1.088 294 K CA -0.879 55.386 56.287 -0.037 0.000 0.902 294 K CB 0.837 33.309 32.500 -0.047 0.000 1.355 294 K HN -0.144 nan 8.250 nan 0.000 0.526 295 L N 1.275 122.485 121.223 -0.021 0.000 2.344 295 L HA 0.266 4.606 4.340 -0.000 0.000 0.272 295 L C -0.425 176.449 176.870 0.006 0.000 1.035 295 L CA -0.473 54.365 54.840 -0.003 0.000 0.807 295 L CB 1.572 43.647 42.059 0.027 0.000 1.237 295 L HN 0.358 nan 8.230 nan 0.000 0.442 296 V N 0.236 120.147 119.914 -0.005 0.000 3.209 296 V HA 0.229 4.349 4.120 -0.000 0.000 0.305 296 V C -0.096 176.077 176.094 0.131 0.000 1.127 296 V CA -0.268 62.021 62.300 -0.019 0.000 1.235 296 V CB 0.418 32.163 31.823 -0.129 0.000 0.987 296 V HN 0.822 nan 8.190 nan 0.000 0.499 297 D N 0.834 121.370 120.400 0.227 0.000 2.548 297 D HA 0.288 4.928 4.640 -0.000 0.000 0.214 297 D C 0.886 177.424 176.300 0.396 0.000 1.345 297 D CA 0.182 54.395 54.000 0.356 0.000 0.945 297 D CB 1.484 42.573 40.800 0.482 0.000 1.499 297 D HN 0.658 nan 8.370 nan 0.000 0.579 298 G N 2.292 111.335 108.800 0.405 0.000 2.624 298 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.221 298 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.221 298 G C 1.876 176.925 174.900 0.250 0.000 1.169 298 G CA 1.758 47.074 45.100 0.359 0.000 0.771 298 G HN 0.811 nan 8.290 nan 0.000 0.598 299 C N -1.451 117.990 119.300 0.235 0.000 2.411 299 C HA 0.002 4.462 4.460 -0.000 0.000 0.279 299 C C 2.405 177.292 174.990 -0.173 0.000 1.288 299 C CA 0.551 59.496 59.018 -0.120 0.000 1.764 299 C CB -1.649 25.850 27.740 -0.401 0.000 1.974 299 C HN 0.414 nan 8.230 nan 0.000 0.498 300 Y N 2.690 123.099 120.300 0.183 0.000 2.680 300 Y HA -0.009 4.541 4.550 -0.000 0.000 0.303 300 Y C 2.651 178.529 175.900 -0.037 0.000 1.166 300 Y CA 1.129 59.316 58.100 0.144 0.000 1.344 300 Y CB -0.725 37.824 38.460 0.149 0.000 1.002 300 Y HN 0.414 nan 8.280 nan 0.000 0.537 301 S N -0.535 115.222 115.700 0.095 0.000 2.402 301 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 301 S C 1.708 176.205 174.600 -0.172 0.000 1.021 301 S CA 1.180 59.397 58.200 0.028 0.000 0.974 301 S CB -0.400 62.886 63.200 0.144 0.000 0.800 301 S HN 0.576 nan 8.310 nan 0.000 0.484 302 F N 0.714 120.443 119.950 -0.368 0.000 2.148 302 F HA 0.130 4.657 4.527 -0.000 0.000 0.285 302 F C 1.741 177.196 175.800 -0.575 0.000 1.092 302 F CA 0.471 58.162 58.000 -0.515 0.000 1.218 302 F CB -0.643 38.004 39.000 -0.587 0.000 1.059 302 F HN 0.138 nan 8.300 nan 0.000 0.490 303 W N 1.123 122.267 121.300 -0.261 0.000 2.290 303 W HA -0.288 4.372 4.660 -0.000 0.000 0.318 303 W C 2.431 178.771 176.519 -0.299 0.000 1.248 303 W CA 1.286 58.455 57.345 -0.294 0.000 1.263 303 W CB -0.614 28.845 29.460 -0.002 0.000 1.147 303 W HN 0.142 nan 8.180 nan 0.000 0.494 304 Q N -0.467 119.226 119.800 -0.179 0.000 2.084 304 Q HA 0.047 4.386 4.340 -0.000 0.000 0.194 304 Q C 2.469 177.938 176.000 -0.885 0.000 0.969 304 Q CA 1.367 56.884 55.803 -0.477 0.000 0.829 304 Q CB -1.294 27.052 28.738 -0.655 0.000 0.904 304 Q HN 0.302 nan 8.270 nan 0.000 0.464 305 A N 1.307 123.316 122.820 -1.352 0.000 2.019 305 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 305 A C 2.248 179.329 177.584 -0.839 0.000 1.164 305 A CA 1.668 52.858 52.037 -1.412 0.000 0.644 305 A CB -1.010 17.046 19.000 -1.573 0.000 0.805 305 A HN 0.449 nan 8.150 nan 0.000 0.449 306 G N -0.288 108.026 108.800 -0.811 0.000 2.448 306 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.219 306 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.219 306 G C 1.406 176.076 174.900 -0.383 0.000 1.127 306 G CA 0.882 45.505 45.100 -0.794 0.000 0.766 306 G HN 0.468 nan 8.290 nan 0.000 0.552 307 L N 0.161 121.228 121.223 -0.259 0.000 2.362 307 L HA 0.022 4.362 4.340 -0.000 0.000 0.219 307 L C 2.524 179.320 176.870 -0.124 0.000 1.134 307 L CA -0.085 54.698 54.840 -0.094 0.000 0.807 307 L CB -0.171 41.881 42.059 -0.012 0.000 0.927 307 L HN 0.128 nan 8.230 nan 0.000 0.447 308 L N 0.125 121.224 121.223 -0.205 0.000 2.072 308 L HA -0.066 4.273 4.340 -0.000 0.000 0.205 308 L C -0.008 176.742 176.870 -0.201 0.000 1.079 308 L CA 1.990 56.788 54.840 -0.070 0.000 0.752 308 L CB -2.384 39.788 42.059 0.189 0.000 0.906 308 L HN 0.190 nan 8.230 nan 0.000 0.436 309 P HA -0.085 nan 4.420 nan 0.000 0.219 309 P C 2.182 179.350 177.300 -0.219 0.000 1.150 309 P CA 1.013 63.600 63.100 -0.854 0.000 0.814 309 P CB 0.122 31.108 31.700 -1.191 0.000 0.787 310 L N -1.565 119.563 121.223 -0.159 0.000 2.027 310 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 310 L C 2.291 179.176 176.870 0.025 0.000 1.074 310 L CA 1.010 55.818 54.840 -0.053 0.000 0.745 310 L CB -1.199 40.816 42.059 -0.074 0.000 0.898 310 L HN -0.058 nan 8.230 nan 0.000 0.433 311 L N -0.343 120.903 121.223 0.039 0.000 2.079 311 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 311 L C 2.527 179.483 176.870 0.143 0.000 1.081 311 L CA 1.841 56.731 54.840 0.083 0.000 0.752 311 L CB -0.866 41.250 42.059 0.095 0.000 0.896 311 L HN 0.278 nan 8.230 nan 0.000 0.433 312 H N -0.750 118.387 119.070 0.111 0.000 2.290 312 H HA -0.193 4.363 4.556 -0.000 0.000 0.298 312 H C 2.577 178.013 175.328 0.181 0.000 1.087 312 H CA 2.122 58.292 56.048 0.204 0.000 1.291 312 H CB 0.070 30.041 29.762 0.349 0.000 1.369 312 H HN 0.146 nan 8.280 nan 0.000 0.492 313 R N 0.245 120.940 120.500 0.326 0.000 2.091 313 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 313 R C 2.340 178.754 176.300 0.191 0.000 1.136 313 R CA 1.346 57.595 56.100 0.248 0.000 0.959 313 R CB -0.471 29.915 30.300 0.143 0.000 0.856 313 R HN 0.444 nan 8.270 nan 0.000 0.437 314 A N 1.065 123.959 122.820 0.123 0.000 1.858 314 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 314 A C 2.243 179.869 177.584 0.071 0.000 1.190 314 A CA 1.245 53.330 52.037 0.079 0.000 0.617 314 A CB -0.556 18.473 19.000 0.048 0.000 0.827 314 A HN 0.350 nan 8.150 nan 0.000 0.443 315 L N -1.379 119.884 121.223 0.067 0.000 2.201 315 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 315 L C 2.544 179.438 176.870 0.041 0.000 1.105 315 L CA 1.517 56.379 54.840 0.036 0.000 0.775 315 L CB -0.589 41.479 42.059 0.016 0.000 0.913 315 L HN 0.669 nan 8.230 nan 0.000 0.440 316 H N 0.377 119.437 119.070 -0.016 0.000 2.357 316 H HA -0.061 4.495 4.556 -0.000 0.000 0.301 316 H C 2.119 177.466 175.328 0.032 0.000 1.082 316 H CA 1.300 57.352 56.048 0.006 0.000 1.342 316 H CB 0.126 29.930 29.762 0.070 0.000 1.389 316 H HN 0.225 nan 8.280 nan 0.000 0.511 317 A N 0.043 122.843 122.820 -0.034 0.000 2.225 317 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 317 A C 1.731 179.268 177.584 -0.078 0.000 1.164 317 A CA 1.263 53.257 52.037 -0.072 0.000 0.710 317 A CB -0.248 18.769 19.000 0.029 0.000 0.780 317 A HN 0.674 nan 8.150 nan 0.000 0.473 318 Q N -1.287 118.474 119.800 -0.066 0.000 2.188 318 Q HA 0.306 4.646 4.340 -0.000 0.000 0.212 318 Q C 0.801 176.764 176.000 -0.061 0.000 0.846 318 Q CA 0.133 55.909 55.803 -0.045 0.000 0.989 318 Q CB 0.294 29.023 28.738 -0.015 0.000 1.114 318 Q HN 0.740 nan 8.270 nan 0.000 0.488 319 G N 2.161 110.888 108.800 -0.121 0.000 2.283 319 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.280 319 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.280 319 G C -0.326 174.544 174.900 -0.050 0.000 1.029 319 G CA 0.425 45.459 45.100 -0.110 0.000 0.840 319 G HN 0.404 nan 8.290 nan 0.000 0.505 320 D N 0.388 120.768 120.400 -0.033 0.000 2.382 320 D HA 0.256 4.896 4.640 -0.000 0.000 0.259 320 D C 0.113 176.428 176.300 0.025 0.000 1.224 320 D CA -1.305 52.696 54.000 0.001 0.000 0.894 320 D CB 1.159 41.961 40.800 0.004 0.000 1.127 320 D HN 0.259 nan 8.370 nan 0.000 0.487 321 P HA 0.092 nan 4.420 nan 0.000 0.239 321 P C 0.652 177.975 177.300 0.038 0.000 1.188 321 P CA 0.094 63.215 63.100 0.035 0.000 0.794 321 P CB 0.409 32.123 31.700 0.023 0.000 0.937 322 A N -0.041 122.797 122.820 0.031 0.000 2.238 322 A HA 0.154 4.474 4.320 -0.000 0.000 0.208 322 A C 1.215 178.822 177.584 0.038 0.000 1.177 322 A CA -0.124 51.931 52.037 0.030 0.000 0.804 322 A CB -0.984 18.032 19.000 0.027 0.000 0.823 322 A HN 0.143 nan 8.150 nan 0.000 0.482 323 L N 0.628 121.876 121.223 0.043 0.000 2.483 323 L HA 0.078 4.418 4.340 -0.000 0.000 0.276 323 L C 1.193 178.120 176.870 0.094 0.000 1.213 323 L CA -0.208 54.664 54.840 0.053 0.000 0.843 323 L CB 0.713 42.756 42.059 -0.026 0.000 1.107 323 L HN 0.323 nan 8.230 nan 0.000 0.487 324 S N 2.692 118.468 115.700 0.126 0.000 2.603 324 S HA 0.317 4.787 4.470 -0.000 0.000 0.268 324 S C 0.461 175.082 174.600 0.035 0.000 1.317 324 S CA -0.548 57.663 58.200 0.019 0.000 1.012 324 S CB 0.654 63.818 63.200 -0.060 0.000 0.926 324 S HN 0.588 nan 8.310 nan 0.000 0.539 325 M N 2.959 122.463 119.600 -0.161 0.000 2.589 325 M HA 0.234 4.714 4.480 -0.000 0.000 0.344 325 M C 0.666 176.657 176.300 -0.516 0.000 1.168 325 M CA -0.329 54.917 55.300 -0.090 0.000 0.956 325 M CB 0.400 33.000 32.600 0.001 0.000 1.370 325 M HN 0.698 nan 8.290 nan 0.000 0.518 326 S N -1.850 113.085 115.700 -1.276 0.000 2.617 326 S HA 0.255 4.725 4.470 -0.000 0.000 0.278 326 S C 0.017 173.381 174.600 -2.060 0.000 1.082 326 S CA -0.354 56.934 58.200 -1.521 0.000 1.228 326 S CB 0.308 62.770 63.200 -1.229 0.000 1.130 326 S HN 0.548 nan 8.310 nan 0.000 0.621 327 H N -1.076 116.967 119.070 -1.711 0.000 2.961 327 H HA 0.498 5.054 4.556 -0.000 0.000 0.371 327 H C -1.345 173.699 175.328 -0.473 0.000 1.190 327 H CA -0.974 54.494 56.048 -0.966 0.000 1.138 327 H CB 1.070 30.536 29.762 -0.492 0.000 1.816 327 H HN 0.302 nan 8.280 nan 0.000 0.551 328 W N 2.246 123.632 121.300 0.143 0.000 2.093 328 W HA 0.140 4.800 4.660 -0.000 0.000 0.352 328 W C 0.736 177.307 176.519 0.087 0.000 1.294 328 W CA -0.659 56.799 57.345 0.189 0.000 1.290 328 W CB 0.514 30.023 29.460 0.081 0.000 1.149 328 W HN 0.375 nan 8.180 nan 0.000 0.606 329 M N 3.125 123.055 119.600 0.551 0.000 2.888 329 M HA 0.140 4.620 4.480 -0.000 0.000 0.216 329 M C -0.998 175.544 176.300 0.404 0.000 1.291 329 M CA 0.322 55.839 55.300 0.362 0.000 1.105 329 M CB -1.204 31.593 32.600 0.329 0.000 1.581 329 M HN 0.301 nan 8.290 nan 0.000 0.439 330 F N -3.803 116.302 119.950 0.258 0.000 2.626 330 F HA 0.420 4.947 4.527 -0.000 0.000 0.311 330 F C -0.158 175.722 175.800 0.134 0.000 1.088 330 F CA -1.324 56.817 58.000 0.235 0.000 0.949 330 F CB 0.704 39.956 39.000 0.419 0.000 1.322 330 F HN -0.069 nan 8.300 nan 0.000 0.461 331 H N 3.049 122.186 119.070 0.112 0.000 3.513 331 H HA 0.095 4.651 4.556 -0.000 0.000 0.253 331 H C 0.823 176.093 175.328 -0.097 0.000 1.514 331 H CA 0.924 56.892 56.048 -0.134 0.000 1.565 331 H CB 0.458 30.090 29.762 -0.218 0.000 1.776 331 H HN 0.871 nan 8.280 nan 0.000 0.562 332 Q N 1.887 121.504 119.800 -0.305 0.000 2.096 332 Q HA -0.244 4.096 4.340 -0.000 0.000 0.208 332 Q C 2.228 178.264 176.000 0.059 0.000 0.993 332 Q CA 1.862 57.563 55.803 -0.171 0.000 0.862 332 Q CB 0.103 28.666 28.738 -0.292 0.000 0.915 332 Q HN 0.677 nan 8.270 nan 0.000 0.416 333 Q N -0.259 119.540 119.800 -0.001 0.000 1.985 333 Q HA -0.250 4.089 4.340 -0.000 0.000 0.207 333 Q C 2.149 178.187 176.000 0.062 0.000 0.996 333 Q CA 1.686 57.511 55.803 0.037 0.000 0.851 333 Q CB -0.266 28.477 28.738 0.007 0.000 0.921 333 Q HN 0.455 nan 8.270 nan 0.000 0.418 334 A N 0.696 123.532 122.820 0.027 0.000 1.917 334 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 334 A C 2.000 179.610 177.584 0.042 0.000 1.182 334 A CA 1.626 53.551 52.037 -0.187 0.000 0.633 334 A CB -0.787 17.840 19.000 -0.621 0.000 0.819 334 A HN 0.484 nan 8.150 nan 0.000 0.448 335 L N -0.271 121.053 121.223 0.167 0.000 2.027 335 L HA -0.186 4.153 4.340 -0.000 0.000 0.206 335 L C 2.457 179.482 176.870 0.259 0.000 1.074 335 L CA 2.354 57.357 54.840 0.271 0.000 0.745 335 L CB -0.694 41.640 42.059 0.459 0.000 0.898 335 L HN 0.505 nan 8.230 nan 0.000 0.433 336 Q N -0.390 119.529 119.800 0.199 0.000 2.135 336 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 336 Q C 2.102 178.171 176.000 0.115 0.000 0.981 336 Q CA 2.065 57.952 55.803 0.140 0.000 0.856 336 Q CB -0.249 28.537 28.738 0.081 0.000 0.902 336 Q HN 0.657 nan 8.270 nan 0.000 0.425 337 E N -0.199 120.058 120.200 0.095 0.000 2.153 337 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 337 E C 1.601 178.308 176.600 0.178 0.000 0.988 337 E CA 0.897 57.340 56.400 0.072 0.000 0.811 337 E CB -0.101 29.574 29.700 -0.041 0.000 0.746 337 E HN 0.341 nan 8.360 nan 0.000 0.466 338 Y N 1.041 121.411 120.300 0.116 0.000 2.133 338 Y HA -0.206 4.344 4.550 -0.000 0.000 0.287 338 Y C 1.869 177.840 175.900 0.118 0.000 1.134 338 Y CA 1.459 59.651 58.100 0.154 0.000 1.133 338 Y CB -0.178 38.360 38.460 0.131 0.000 0.987 338 Y HN -0.066 nan 8.280 nan 0.000 0.502 339 I N -0.238 120.384 120.570 0.086 0.000 2.099 339 I HA -0.369 3.801 4.170 -0.000 0.000 0.239 339 I C 2.395 178.486 176.117 -0.043 0.000 1.066 339 I CA 1.664 62.955 61.300 -0.015 0.000 1.324 339 I CB -0.654 37.394 38.000 0.081 0.000 1.037 339 I HN 0.213 nan 8.210 nan 0.000 0.401 340 L N -0.460 120.776 121.223 0.021 0.000 1.989 340 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 340 L C 2.636 179.527 176.870 0.035 0.000 1.071 340 L CA 1.610 56.471 54.840 0.035 0.000 0.749 340 L CB -0.514 41.572 42.059 0.044 0.000 0.890 340 L HN 0.295 nan 8.230 nan 0.000 0.431 341 M N -1.618 118.016 119.600 0.058 0.000 2.248 341 M HA -0.103 4.377 4.480 -0.000 0.000 0.265 341 M C 1.975 178.264 176.300 -0.018 0.000 1.079 341 M CA 1.201 56.563 55.300 0.103 0.000 1.150 341 M CB -0.242 32.522 32.600 0.273 0.000 1.366 341 M HN 0.373 nan 8.290 nan 0.000 0.433 342 C N -1.319 117.880 119.300 -0.170 0.000 3.038 342 C HA 0.178 4.638 4.460 -0.000 0.000 0.279 342 C C 1.804 176.576 174.990 -0.363 0.000 1.276 342 C CA -0.555 58.275 59.018 -0.313 0.000 1.697 342 C CB -0.753 26.683 27.740 -0.506 0.000 2.032 342 C HN 0.588 nan 8.230 nan 0.000 0.636 343 C N 0.983 120.096 119.300 -0.311 0.000 3.125 343 C HA 0.215 4.675 4.460 -0.000 0.000 0.284 343 C C 0.490 175.409 174.990 -0.118 0.000 1.386 343 C CA -0.215 58.665 59.018 -0.230 0.000 1.763 343 C CB -1.468 26.135 27.740 -0.229 0.000 2.377 343 C HN 0.603 nan 8.230 nan 0.000 0.620 344 Q N 0.423 120.183 119.800 -0.068 0.000 2.293 344 Q HA 0.370 4.710 4.340 -0.000 0.000 0.261 344 Q C -0.520 175.471 176.000 -0.014 0.000 0.960 344 Q CA -0.101 55.712 55.803 0.016 0.000 0.882 344 Q CB 2.001 30.797 28.738 0.098 0.000 1.275 344 Q HN 0.456 nan 8.270 nan 0.000 0.445 345 C N 4.574 123.864 119.300 -0.016 0.000 2.325 345 C HA 0.327 4.787 4.460 -0.000 0.000 0.347 345 C C -1.278 173.674 174.990 -0.063 0.000 1.263 345 C CA -1.902 57.073 59.018 -0.071 0.000 1.806 345 C CB -0.034 27.624 27.740 -0.136 0.000 2.405 345 C HN 0.718 nan 8.230 nan 0.000 0.537 346 P HA -0.110 nan 4.420 nan 0.000 0.218 346 P C 1.193 178.439 177.300 -0.089 0.000 1.146 346 P CA 2.061 65.118 63.100 -0.072 0.000 0.820 346 P CB 0.037 31.701 31.700 -0.061 0.000 0.778 347 A N -1.184 121.577 122.820 -0.098 0.000 2.235 347 A HA 0.444 4.764 4.320 -0.000 0.000 0.208 347 A C 1.063 178.582 177.584 -0.107 0.000 1.172 347 A CA 0.761 52.741 52.037 -0.095 0.000 0.786 347 A CB -1.033 17.910 19.000 -0.096 0.000 0.804 347 A HN 0.336 nan 8.150 nan 0.000 0.479 348 G N -2.586 106.138 108.800 -0.126 0.000 2.697 348 G HA2 0.534 4.493 3.960 -0.000 0.000 0.686 348 G HA3 0.534 4.493 3.960 -0.000 0.000 0.686 348 G C 0.390 175.168 174.900 -0.204 0.000 1.179 348 G CA -0.250 44.824 45.100 -0.044 0.000 0.765 348 G HN 2.453 nan 8.290 nan 0.000 0.649 349 G N -0.014 108.913 108.800 0.211 0.000 2.650 349 G HA2 0.405 4.365 3.960 -0.000 0.000 0.686 349 G HA3 0.405 4.365 3.960 -0.000 0.000 0.686 349 G C -0.535 174.289 174.900 -0.126 0.000 1.205 349 G CA -0.264 44.758 45.100 -0.129 0.000 0.781 349 G HN 1.554 nan 8.290 nan 0.000 0.648 350 L N 0.389 121.530 121.223 -0.137 0.000 2.335 350 L HA 0.920 5.260 4.340 -0.000 0.000 0.268 350 L C 0.683 177.515 176.870 -0.063 0.000 1.016 350 L CA -0.692 54.077 54.840 -0.119 0.000 0.805 350 L CB 1.258 43.224 42.059 -0.155 0.000 1.311 350 L HN 0.828 nan 8.230 nan 0.000 0.456 351 L N -1.628 119.544 121.223 -0.086 0.000 2.403 351 L HA 0.535 4.875 4.340 -0.000 0.000 0.253 351 L C 0.713 177.424 176.870 -0.265 0.000 1.045 351 L CA -0.675 54.062 54.840 -0.171 0.000 0.845 351 L CB 0.659 42.610 42.059 -0.179 0.000 1.447 351 L HN 0.390 nan 8.230 nan 0.000 0.411 352 D N 0.810 120.824 120.400 -0.643 0.000 2.120 352 D HA -0.149 4.491 4.640 -0.000 0.000 0.191 352 D C 0.081 176.344 176.300 -0.062 0.000 0.994 352 D CA 2.272 56.018 54.000 -0.423 0.000 0.838 352 D CB 0.346 40.881 40.800 -0.443 0.000 0.976 352 D HN 0.698 nan 8.370 nan 0.000 0.447 353 K N -1.525 118.824 120.400 -0.085 0.000 2.579 353 K HA 0.459 4.779 4.320 -0.000 0.000 0.284 353 K C -2.931 173.625 176.600 -0.075 0.000 0.990 353 K CA -1.553 54.725 56.287 -0.016 0.000 0.880 353 K CB 2.011 34.566 32.500 0.093 0.000 1.488 353 K HN -0.221 nan 8.250 nan 0.000 0.425 354 P HA -0.021 nan 4.420 nan 0.000 0.260 354 P C 0.519 177.777 177.300 -0.070 0.000 1.172 354 P CA 1.635 64.679 63.100 -0.093 0.000 0.760 354 P CB 0.416 32.053 31.700 -0.105 0.000 0.773 355 G N 1.738 110.495 108.800 -0.072 0.000 2.195 355 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.224 355 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.224 355 G C 0.095 174.961 174.900 -0.057 0.000 0.990 355 G CA -0.272 44.793 45.100 -0.058 0.000 0.639 355 G HN 0.521 nan 8.290 nan 0.000 0.514 356 K N 1.087 121.443 120.400 -0.072 0.000 2.123 356 K HA 0.706 5.025 4.320 -0.000 0.000 0.248 356 K C 0.363 176.913 176.600 -0.084 0.000 0.969 356 K CA -0.392 55.848 56.287 -0.079 0.000 0.882 356 K CB 1.470 33.905 32.500 -0.108 0.000 1.080 356 K HN 0.177 nan 8.250 nan 0.000 0.441 357 S N 1.417 117.076 115.700 -0.067 0.000 2.592 357 S HA 0.231 4.701 4.470 -0.000 0.000 0.271 357 S C 0.348 174.910 174.600 -0.062 0.000 1.326 357 S CA -0.741 57.423 58.200 -0.059 0.000 1.024 357 S CB 0.620 63.796 63.200 -0.039 0.000 0.921 357 S HN 0.468 nan 8.310 nan 0.000 0.527 358 R N 0.798 121.254 120.500 -0.075 0.000 2.679 358 R HA 0.545 4.885 4.340 -0.000 0.000 0.269 358 R C -1.037 175.285 176.300 0.036 0.000 1.076 358 R CA -0.588 55.467 56.100 -0.076 0.000 1.160 358 R CB -0.114 30.047 30.300 -0.232 0.000 1.054 358 R HN 0.734 nan 8.270 nan 0.000 0.507 359 D N -0.404 120.057 120.400 0.101 0.000 2.663 359 D HA 0.112 4.752 4.640 -0.000 0.000 0.233 359 D C -0.430 175.929 176.300 0.097 0.000 1.240 359 D CA -0.829 53.284 54.000 0.188 0.000 0.774 359 D CB 0.226 41.165 40.800 0.230 0.000 1.443 359 D HN 0.356 nan 8.370 nan 0.000 0.441 360 F N -0.200 119.894 119.950 0.239 0.000 2.216 360 F HA -0.054 4.473 4.527 -0.000 0.000 0.300 360 F C 2.032 177.697 175.800 -0.224 0.000 1.085 360 F CA 0.836 58.868 58.000 0.053 0.000 1.326 360 F CB -0.584 38.478 39.000 0.104 0.000 1.027 360 F HN 0.534 nan 8.300 nan 0.000 0.497 361 Y N 0.483 120.450 120.300 -0.556 0.000 2.097 361 Y HA -0.302 4.247 4.550 -0.000 0.000 0.282 361 Y C 2.457 178.059 175.900 -0.497 0.000 1.152 361 Y CA 2.121 59.541 58.100 -1.134 0.000 1.136 361 Y CB -0.957 36.779 38.460 -1.206 0.000 0.975 361 Y HN 0.088 nan 8.280 nan 0.000 0.498 362 H N -1.126 117.806 119.070 -0.230 0.000 2.495 362 H HA -0.053 4.503 4.556 -0.000 0.000 0.287 362 H C 2.060 177.258 175.328 -0.217 0.000 1.033 362 H CA 1.611 57.525 56.048 -0.224 0.000 1.307 362 H CB -0.002 29.734 29.762 -0.043 0.000 1.401 362 H HN 0.340 nan 8.280 nan 0.000 0.555 363 T N -0.725 113.776 114.554 -0.089 0.000 2.770 363 T HA -0.220 4.130 4.350 -0.000 0.000 0.263 363 T C 2.325 176.895 174.700 -0.218 0.000 1.039 363 T CA 1.199 63.229 62.100 -0.115 0.000 1.142 363 T CB -0.728 68.133 68.868 -0.011 0.000 0.868 363 T HN 0.550 nan 8.240 nan 0.000 0.435 364 C N 0.777 119.889 119.300 -0.313 0.000 2.393 364 C HA -0.152 4.308 4.460 -0.000 0.000 0.276 364 C C 2.384 177.005 174.990 -0.615 0.000 1.215 364 C CA 0.720 59.444 59.018 -0.491 0.000 1.743 364 C CB -1.413 25.920 27.740 -0.678 0.000 2.044 364 C HN 0.605 nan 8.230 nan 0.000 0.464 365 Y N 0.145 120.166 120.300 -0.466 0.000 2.314 365 Y HA 0.022 4.571 4.550 -0.000 0.000 0.294 365 Y C 2.855 178.588 175.900 -0.277 0.000 1.119 365 Y CA 1.446 59.248 58.100 -0.497 0.000 1.179 365 Y CB -1.075 36.897 38.460 -0.814 0.000 1.025 365 Y HN 0.380 nan 8.280 nan 0.000 0.541 366 C N 0.078 119.327 119.300 -0.085 0.000 2.413 366 C HA -0.192 4.268 4.460 -0.000 0.000 0.276 366 C C 2.763 177.730 174.990 -0.038 0.000 1.248 366 C CA 0.948 59.955 59.018 -0.019 0.000 1.742 366 C CB -1.368 26.359 27.740 -0.023 0.000 2.017 366 C HN 0.510 nan 8.230 nan 0.000 0.481 367 L N 0.292 121.446 121.223 -0.115 0.000 1.994 367 L HA -0.149 4.190 4.340 -0.000 0.000 0.208 367 L C 2.741 179.575 176.870 -0.060 0.000 1.071 367 L CA 1.544 56.318 54.840 -0.111 0.000 0.745 367 L CB -0.879 41.068 42.059 -0.186 0.000 0.892 367 L HN 0.304 nan 8.230 nan 0.000 0.431 368 S N 0.081 115.723 115.700 -0.098 0.000 2.372 368 S HA -0.212 4.257 4.470 -0.000 0.000 0.227 368 S C 1.940 176.658 174.600 0.197 0.000 1.044 368 S CA 1.534 59.757 58.200 0.039 0.000 1.050 368 S CB -0.727 62.400 63.200 -0.122 0.000 0.901 368 S HN 0.645 nan 8.310 nan 0.000 0.447 369 G N 1.483 110.375 108.800 0.154 0.000 2.433 369 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 369 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 369 G C 1.388 176.383 174.900 0.158 0.000 1.186 369 G CA 1.045 46.224 45.100 0.133 0.000 0.779 369 G HN 0.426 nan 8.290 nan 0.000 0.543 370 L N 1.133 122.431 121.223 0.125 0.000 2.013 370 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 370 L C 2.877 179.813 176.870 0.109 0.000 1.073 370 L CA 2.679 57.590 54.840 0.117 0.000 0.753 370 L CB -0.923 41.175 42.059 0.065 0.000 0.890 370 L HN 0.243 nan 8.230 nan 0.000 0.432 371 S N -0.831 114.939 115.700 0.116 0.000 2.359 371 S HA -0.170 4.300 4.470 -0.000 0.000 0.224 371 S C 2.041 176.788 174.600 0.244 0.000 1.035 371 S CA 1.539 59.835 58.200 0.160 0.000 1.018 371 S CB -0.363 62.973 63.200 0.226 0.000 0.876 371 S HN 0.471 nan 8.310 nan 0.000 0.448 372 I N 1.651 122.390 120.570 0.283 0.000 2.163 372 I HA -0.187 3.982 4.170 -0.000 0.000 0.243 372 I C 2.778 179.200 176.117 0.507 0.000 1.085 372 I CA 1.497 63.010 61.300 0.356 0.000 1.347 372 I CB -1.311 36.798 38.000 0.182 0.000 1.044 372 I HN 0.387 nan 8.210 nan 0.000 0.408 373 A N 0.848 123.939 122.820 0.452 0.000 2.015 373 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 373 A C 2.124 179.834 177.584 0.209 0.000 1.163 373 A CA 1.476 53.806 52.037 0.487 0.000 0.646 373 A CB -0.582 18.706 19.000 0.480 0.000 0.806 373 A HN 0.724 nan 8.150 nan 0.000 0.448 374 Q N -1.399 118.428 119.800 0.045 0.000 2.319 374 Q HA 0.081 4.421 4.340 -0.000 0.000 0.202 374 Q C -0.599 175.222 176.000 -0.298 0.000 0.896 374 Q CA 0.027 55.718 55.803 -0.187 0.000 0.942 374 Q CB 0.117 28.671 28.738 -0.306 0.000 1.083 374 Q HN 0.652 nan 8.270 nan 0.000 0.510 375 H N 0.267 119.461 119.070 0.206 0.000 2.658 375 H HA 0.352 4.908 4.556 -0.000 0.000 0.337 375 H C -1.898 173.536 175.328 0.176 0.000 1.009 375 H CA -1.023 55.121 56.048 0.160 0.000 1.231 375 H CB 1.079 30.944 29.762 0.172 0.000 1.508 375 H HN 0.139 nan 8.280 nan 0.000 0.517 376 F N 1.662 121.527 119.950 -0.141 0.000 2.492 376 F HA 0.668 5.195 4.527 -0.000 0.000 0.327 376 F C -0.263 175.356 175.800 -0.302 0.000 1.079 376 F CA -0.311 57.310 58.000 -0.632 0.000 0.967 376 F CB 2.072 40.507 39.000 -0.941 0.000 1.169 376 F HN 0.609 nan 8.300 nan 0.000 0.472 377 G N 1.859 109.995 108.800 -1.108 0.000 2.715 377 G HA2 0.420 4.380 3.960 -0.000 0.000 0.297 377 G HA3 0.420 4.380 3.960 -0.000 0.000 0.297 377 G C -1.630 172.777 174.900 -0.821 0.000 1.386 377 G CA -0.558 44.168 45.100 -0.624 0.000 1.157 377 G HN 0.737 nan 8.290 nan 0.000 0.585 378 S N 0.997 116.358 115.700 -0.565 0.000 2.598 378 S HA 0.592 5.062 4.470 -0.000 0.000 0.209 378 S C 0.910 175.384 174.600 -0.210 0.000 1.029 378 S CA 0.885 58.846 58.200 -0.397 0.000 1.172 378 S CB -0.626 62.336 63.200 -0.397 0.000 1.427 378 S HN 2.426 nan 8.310 nan 0.000 0.418 379 G N 1.726 110.450 108.800 -0.127 0.000 1.742 379 G HA2 0.098 4.057 3.960 -0.000 0.000 0.185 379 G HA3 0.098 4.057 3.960 -0.000 0.000 0.185 379 G C 0.685 175.575 174.900 -0.016 0.000 1.174 379 G CA -0.016 45.057 45.100 -0.046 0.000 1.276 379 G HN 1.084 nan 8.290 nan 0.000 0.424 380 A N -0.277 122.544 122.820 0.002 0.000 2.288 380 A HA 0.602 4.922 4.320 -0.000 0.000 0.216 380 A C 1.106 178.698 177.584 0.013 0.000 1.199 380 A CA 0.645 52.688 52.037 0.010 0.000 0.891 380 A CB -0.059 18.954 19.000 0.021 0.000 0.923 380 A HN 0.410 nan 8.150 nan 0.000 0.500 381 M N 1.884 121.495 119.600 0.019 0.000 2.266 381 M HA 0.344 4.824 4.480 -0.000 0.000 0.340 381 M C -0.914 175.434 176.300 0.080 0.000 1.486 381 M CA 0.506 55.842 55.300 0.060 0.000 1.209 381 M CB -0.483 32.187 32.600 0.116 0.000 1.714 381 M HN 0.177 nan 8.290 nan 0.000 0.459 382 L N 3.176 124.447 121.223 0.080 0.000 2.334 382 L HA 0.550 4.890 4.340 -0.000 0.000 0.276 382 L C 0.002 176.979 176.870 0.178 0.000 1.014 382 L CA -0.551 54.346 54.840 0.095 0.000 0.815 382 L CB 1.821 43.903 42.059 0.038 0.000 1.268 382 L HN 0.601 nan 8.230 nan 0.000 0.428 383 H N 1.979 121.079 119.070 0.051 0.000 3.278 383 H HA 0.177 4.733 4.556 -0.000 0.000 0.326 383 H C -1.661 173.653 175.328 -0.023 0.000 1.113 383 H CA -0.641 55.377 56.048 -0.050 0.000 1.553 383 H CB 1.544 31.151 29.762 -0.258 0.000 1.997 383 H HN 0.622 nan 8.280 nan 0.000 0.456 384 D N 2.374 122.522 120.400 -0.420 0.000 2.354 384 D HA 0.309 4.949 4.640 -0.000 0.000 0.247 384 D C -0.031 175.985 176.300 -0.474 0.000 1.138 384 D CA -0.194 53.634 54.000 -0.287 0.000 0.958 384 D CB 2.420 43.167 40.800 -0.088 0.000 1.144 384 D HN 0.245 nan 8.370 nan 0.000 0.458 385 V N -0.156 119.615 119.914 -0.237 0.000 2.663 385 V HA 0.487 4.606 4.120 -0.000 0.000 0.286 385 V C -1.519 174.509 176.094 -0.110 0.000 1.085 385 V CA -0.700 61.508 62.300 -0.153 0.000 0.916 385 V CB 1.547 33.330 31.823 -0.067 0.000 1.039 385 V HN 0.381 nan 8.190 nan 0.000 0.453 386 V N 6.835 126.696 119.914 -0.089 0.000 2.419 386 V HA 0.663 4.783 4.120 -0.000 0.000 0.287 386 V C -0.123 175.943 176.094 -0.047 0.000 1.017 386 V CA -0.642 61.616 62.300 -0.071 0.000 0.844 386 V CB 1.642 33.419 31.823 -0.077 0.000 1.011 386 V HN 0.894 nan 8.190 nan 0.000 0.429 387 M N 4.150 123.728 119.600 -0.037 0.000 2.240 387 M HA 0.484 4.964 4.480 -0.000 0.000 0.317 387 M C 1.379 177.661 176.300 -0.031 0.000 1.087 387 M CA 1.832 57.113 55.300 -0.033 0.000 1.176 387 M CB -0.151 32.435 32.600 -0.023 0.000 1.439 387 M HN 1.513 nan 8.290 nan 0.000 0.452 388 G N 0.854 109.630 108.800 -0.040 0.000 2.552 388 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.265 388 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.265 388 G C -0.230 174.651 174.900 -0.032 0.000 1.234 388 G CA -0.011 45.065 45.100 -0.040 0.000 0.944 388 G HN 1.321 nan 8.290 nan 0.000 0.568 389 V N -0.809 119.091 119.914 -0.024 0.000 2.637 389 V HA 0.516 4.635 4.120 -0.000 0.000 0.296 389 V C -0.227 175.858 176.094 -0.014 0.000 1.046 389 V CA -0.222 62.067 62.300 -0.019 0.000 1.066 389 V CB 1.125 32.940 31.823 -0.014 0.000 0.968 389 V HN 0.722 nan 8.190 nan 0.000 0.483 390 P HA -0.133 nan 4.420 nan 0.000 0.224 390 P C 0.796 178.094 177.300 -0.003 0.000 1.142 390 P CA 1.208 64.302 63.100 -0.010 0.000 0.778 390 P CB 0.266 31.960 31.700 -0.010 0.000 0.764 391 E N -0.643 119.556 120.200 -0.002 0.000 2.435 391 E HA -0.033 4.317 4.350 -0.000 0.000 0.195 391 E C 1.516 178.123 176.600 0.012 0.000 1.029 391 E CA 0.195 56.597 56.400 0.003 0.000 0.865 391 E CB -0.789 28.911 29.700 -0.001 0.000 0.833 391 E HN 0.211 nan 8.360 nan 0.000 0.510 392 N N 0.409 119.115 118.700 0.009 0.000 2.519 392 N HA -0.066 4.674 4.740 -0.000 0.000 0.186 392 N C -0.060 175.458 175.510 0.014 0.000 1.062 392 N CA 0.366 53.424 53.050 0.014 0.000 0.910 392 N CB -0.246 38.245 38.487 0.005 0.000 0.958 392 N HN 0.072 nan 8.380 nan 0.000 0.445 393 V N 0.746 120.671 119.914 0.019 0.000 2.599 393 V HA 0.105 4.225 4.120 -0.000 0.000 0.300 393 V C 0.719 176.865 176.094 0.087 0.000 1.034 393 V CA -0.213 62.114 62.300 0.045 0.000 1.115 393 V CB 0.015 31.894 31.823 0.094 0.000 0.934 393 V HN -0.036 nan 8.190 nan 0.000 0.485 394 L N 2.707 124.016 121.223 0.144 0.000 2.298 394 L HA 0.532 4.872 4.340 -0.000 0.000 0.268 394 L C 0.195 177.210 176.870 0.242 0.000 1.010 394 L CA -1.031 53.899 54.840 0.151 0.000 0.812 394 L CB 1.242 43.365 42.059 0.106 0.000 1.331 394 L HN 0.511 nan 8.230 nan 0.000 0.450 395 Q N 1.910 121.781 119.800 0.118 0.000 2.352 395 Q HA 0.240 4.580 4.340 -0.000 0.000 0.260 395 Q C -2.252 173.808 176.000 0.101 0.000 0.976 395 Q CA -1.803 54.040 55.803 0.067 0.000 0.881 395 Q CB 0.320 29.078 28.738 0.032 0.000 1.235 395 Q HN 0.221 nan 8.270 nan 0.000 0.419 396 P HA 0.003 nan 4.420 nan 0.000 0.269 396 P C -0.398 177.004 177.300 0.171 0.000 1.209 396 P CA -0.017 63.107 63.100 0.040 0.000 0.776 396 P CB 0.742 32.366 31.700 -0.127 0.000 0.876 397 T N 1.210 115.920 114.554 0.259 0.000 2.856 397 T HA 0.179 4.529 4.350 -0.000 0.000 0.283 397 T C -0.550 174.354 174.700 0.339 0.000 1.008 397 T CA -0.482 61.816 62.100 0.330 0.000 0.997 397 T CB 0.220 69.325 68.868 0.395 0.000 0.992 397 T HN 0.366 nan 8.240 nan 0.000 0.454 398 H N 5.883 125.125 119.070 0.287 0.000 2.803 398 H HA 0.201 4.757 4.556 -0.000 0.000 0.330 398 H C -1.677 173.877 175.328 0.376 0.000 1.057 398 H CA -1.526 54.703 56.048 0.301 0.000 1.458 398 H CB 1.869 31.831 29.762 0.334 0.000 1.470 398 H HN 0.431 nan 8.280 nan 0.000 0.560 399 P HA -0.065 nan 4.420 nan 0.000 0.236 399 P C 1.217 178.804 177.300 0.478 0.000 1.177 399 P CA 0.326 63.591 63.100 0.274 0.000 0.773 399 P CB 0.727 32.411 31.700 -0.027 0.000 0.878 400 V N -1.382 118.836 119.914 0.506 0.000 2.374 400 V HA -0.100 4.020 4.120 -0.000 0.000 0.241 400 V C 2.100 178.449 176.094 0.425 0.000 1.034 400 V CA 1.566 64.046 62.300 0.300 0.000 1.037 400 V CB -1.133 30.709 31.823 0.032 0.000 0.682 400 V HN -0.051 nan 8.190 nan 0.000 0.463 401 Y N -0.566 120.125 120.300 0.651 0.000 2.497 401 Y HA 0.269 4.819 4.550 -0.000 0.000 0.265 401 Y C 1.428 177.579 175.900 0.419 0.000 1.111 401 Y CA 0.142 58.523 58.100 0.468 0.000 1.288 401 Y CB -0.120 38.420 38.460 0.132 0.000 1.082 401 Y HN 0.366 nan 8.280 nan 0.000 0.536 402 N N 0.694 119.729 118.700 0.558 0.000 2.735 402 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 402 N C -0.937 174.515 175.510 -0.097 0.000 1.083 402 N CA 0.990 54.156 53.050 0.194 0.000 0.703 402 N CB -1.513 36.862 38.487 -0.188 0.000 1.005 402 N HN 0.607 nan 8.380 nan 0.000 0.550 403 I N -4.445 116.210 120.570 0.141 0.000 3.074 403 I HA 0.744 4.914 4.170 -0.000 0.000 0.310 403 I C 0.976 177.242 176.117 0.249 0.000 1.153 403 I CA -0.980 60.392 61.300 0.121 0.000 0.993 403 I CB 1.670 39.718 38.000 0.079 0.000 1.237 403 I HN -0.029 nan 8.210 nan 0.000 0.443 404 G N 2.648 111.590 108.800 0.236 0.000 2.305 404 G HA2 0.298 4.258 3.960 -0.000 0.000 0.243 404 G HA3 0.298 4.258 3.960 -0.000 0.000 0.243 404 G C -1.900 173.105 174.900 0.175 0.000 1.288 404 G CA -0.745 44.477 45.100 0.203 0.000 0.901 404 G HN 0.603 nan 8.290 nan 0.000 0.516 405 P HA -0.196 nan 4.420 nan 0.000 0.216 405 P C 1.548 178.923 177.300 0.124 0.000 1.154 405 P CA 1.743 64.983 63.100 0.233 0.000 0.865 405 P CB 0.182 32.013 31.700 0.217 0.000 0.789 406 D N -0.749 119.705 120.400 0.089 0.000 2.178 406 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 406 D C 1.452 177.778 176.300 0.043 0.000 0.980 406 D CA 1.376 55.410 54.000 0.057 0.000 0.842 406 D CB -0.937 39.890 40.800 0.045 0.000 0.948 406 D HN 0.077 nan 8.370 nan 0.000 0.472 407 K N 0.530 120.958 120.400 0.045 0.000 2.148 407 K HA 0.023 4.343 4.320 -0.000 0.000 0.204 407 K C 2.342 178.934 176.600 -0.014 0.000 1.050 407 K CA 0.409 56.714 56.287 0.030 0.000 0.942 407 K CB -0.544 31.979 32.500 0.038 0.000 0.724 407 K HN 0.255 nan 8.250 nan 0.000 0.446 408 V N 1.636 121.508 119.914 -0.069 0.000 2.283 408 V HA -0.162 3.958 4.120 -0.000 0.000 0.243 408 V C 2.398 178.426 176.094 -0.110 0.000 1.039 408 V CA 1.290 63.467 62.300 -0.206 0.000 1.016 408 V CB -0.460 31.148 31.823 -0.358 0.000 0.650 408 V HN 0.117 nan 8.190 nan 0.000 0.449 409 I N -0.091 120.460 120.570 -0.031 0.000 2.127 409 I HA -0.344 3.826 4.170 -0.000 0.000 0.241 409 I C 2.766 178.881 176.117 -0.003 0.000 1.075 409 I CA 2.118 63.418 61.300 -0.001 0.000 1.334 409 I CB -0.494 37.525 38.000 0.030 0.000 1.040 409 I HN 0.433 nan 8.210 nan 0.000 0.405 410 Q N 0.838 120.648 119.800 0.016 0.000 2.045 410 Q HA -0.266 4.074 4.340 -0.000 0.000 0.206 410 Q C 2.339 178.333 176.000 -0.009 0.000 0.991 410 Q CA 2.400 58.224 55.803 0.035 0.000 0.851 410 Q CB -0.124 28.667 28.738 0.088 0.000 0.911 410 Q HN 0.561 nan 8.270 nan 0.000 0.418 411 A N 0.273 123.102 122.820 0.014 0.000 1.877 411 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 411 A C 2.263 179.824 177.584 -0.038 0.000 1.186 411 A CA 2.339 54.340 52.037 -0.059 0.000 0.620 411 A CB -1.250 17.834 19.000 0.141 0.000 0.822 411 A HN 0.699 nan 8.150 nan 0.000 0.443 412 T N -3.046 111.500 114.554 -0.012 0.000 2.777 412 T HA -0.136 4.213 4.350 -0.000 0.000 0.266 412 T C 1.808 176.504 174.700 -0.007 0.000 1.040 412 T CA 2.082 64.193 62.100 0.018 0.000 1.141 412 T CB -1.128 67.732 68.868 -0.014 0.000 0.868 412 T HN 0.343 nan 8.240 nan 0.000 0.444 413 T N 0.909 115.441 114.554 -0.036 0.000 2.746 413 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 413 T C 1.706 176.340 174.700 -0.109 0.000 1.039 413 T CA 1.823 63.895 62.100 -0.048 0.000 1.142 413 T CB -0.635 68.215 68.868 -0.031 0.000 0.866 413 T HN 0.766 nan 8.240 nan 0.000 0.444 414 H N 0.467 119.355 119.070 -0.303 0.000 2.293 414 H HA -0.052 4.504 4.556 -0.000 0.000 0.300 414 H C 1.783 176.843 175.328 -0.446 0.000 1.082 414 H CA 1.662 57.409 56.048 -0.501 0.000 1.308 414 H CB -0.493 28.635 29.762 -1.057 0.000 1.375 414 H HN 0.305 nan 8.280 nan 0.000 0.495 415 F N 0.075 119.850 119.950 -0.293 0.000 2.234 415 F HA -0.032 4.494 4.527 -0.000 0.000 0.299 415 F C 2.341 178.028 175.800 -0.188 0.000 1.087 415 F CA 0.670 58.524 58.000 -0.243 0.000 1.340 415 F CB -0.442 38.493 39.000 -0.108 0.000 1.031 415 F HN 0.163 nan 8.300 nan 0.000 0.500 416 L N -0.613 120.617 121.223 0.013 0.000 2.191 416 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 416 L C 2.055 178.896 176.870 -0.048 0.000 1.103 416 L CA 1.182 56.019 54.840 -0.004 0.000 0.769 416 L CB -0.591 41.466 42.059 -0.004 0.000 0.908 416 L HN 0.153 nan 8.230 nan 0.000 0.438 417 Q N -0.185 119.542 119.800 -0.122 0.000 2.515 417 Q HA -0.028 4.312 4.340 -0.000 0.000 0.212 417 Q C -0.167 175.762 176.000 -0.118 0.000 0.970 417 Q CA 0.649 56.373 55.803 -0.132 0.000 0.941 417 Q CB 0.232 28.857 28.738 -0.188 0.000 0.998 417 Q HN 0.332 nan 8.270 nan 0.000 0.518 418 K N 1.390 121.735 120.400 -0.090 0.000 2.156 418 K HA 0.388 4.708 4.320 -0.000 0.000 0.254 418 K C -2.611 173.989 176.600 -0.000 0.000 0.950 418 K CA -2.074 54.190 56.287 -0.038 0.000 0.849 418 K CB 1.276 33.783 32.500 0.011 0.000 1.100 418 K HN -0.162 nan 8.250 nan 0.000 0.434 419 P HA 0.003 nan 4.420 nan 0.000 0.276 419 P C -0.009 177.304 177.300 0.021 0.000 1.230 419 P CA -0.473 62.633 63.100 0.011 0.000 0.776 419 P CB 0.829 32.534 31.700 0.009 0.000 0.888 420 V N 5.630 125.558 119.914 0.023 0.000 2.450 420 V HA 0.101 4.220 4.120 -0.000 0.000 0.281 420 V C -1.782 174.330 176.094 0.030 0.000 1.019 420 V CA -1.117 61.199 62.300 0.027 0.000 1.062 420 V CB -0.949 30.893 31.823 0.032 0.000 0.979 420 V HN 0.530 nan 8.190 nan 0.000 0.477 421 P HA 0.000 nan 4.420 nan 0.000 0.216 421 P CA 0.000 63.120 63.100 0.033 0.000 0.800 421 P CB 0.000 31.723 31.700 0.037 0.000 0.726