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 3dfo_1_D DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AANESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFISN 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.151 177.300 -0.249 0.000 1.155 1 P CA 0.000 63.031 63.100 -0.115 0.000 0.800 1 P CB 0.000 31.597 31.700 -0.171 0.000 0.726 2 H N 0.904 119.950 119.070 -0.041 0.000 2.463 2 H HA 0.488 5.036 4.556 -0.013 0.000 0.332 2 H C -0.212 174.947 175.328 -0.282 0.000 1.127 2 H CA -0.187 55.773 56.048 -0.146 0.000 1.238 2 H CB 2.443 32.121 29.762 -0.139 0.000 1.478 2 H HN -0.015 nan 8.280 nan 0.000 0.499 3 S N 2.162 117.722 115.700 -0.233 0.000 2.562 3 S HA 0.169 4.631 4.470 -0.013 0.000 0.275 3 S C -0.473 173.793 174.600 -0.557 0.000 1.281 3 S CA -0.482 57.538 58.200 -0.301 0.000 1.045 3 S CB 0.187 63.287 63.200 -0.167 0.000 0.962 3 S HN 0.589 nan 8.310 nan 0.000 0.503 4 H N 3.595 122.598 119.070 -0.111 0.000 2.538 4 H HA 0.273 4.822 4.556 -0.013 0.000 0.239 4 H C -2.504 172.754 175.328 -0.117 0.000 1.401 4 H CA -1.443 54.549 56.048 -0.093 0.000 1.499 4 H CB 0.139 29.849 29.762 -0.087 0.000 1.624 4 H HN 0.517 nan 8.280 nan 0.000 0.524 5 P HA -0.093 nan 4.420 nan 0.000 0.255 5 P C 0.898 178.182 177.300 -0.026 0.000 1.141 5 P CA 0.319 63.394 63.100 -0.043 0.000 0.767 5 P CB 0.585 32.260 31.700 -0.041 0.000 0.726 6 A N 4.118 126.920 122.820 -0.029 0.000 2.014 6 A HA 0.067 4.380 4.320 -0.013 0.000 0.218 6 A C 0.718 178.289 177.584 -0.021 0.000 1.163 6 A CA 1.036 53.071 52.037 -0.003 0.000 0.652 6 A CB -0.182 18.843 19.000 0.042 0.000 0.808 6 A HN 0.513 nan 8.150 nan 0.000 0.449 7 L N -0.658 120.532 121.223 -0.055 0.000 2.409 7 L HA 0.407 4.739 4.340 -0.013 0.000 0.262 7 L C 0.153 176.959 176.870 -0.105 0.000 0.992 7 L CA -0.821 53.965 54.840 -0.090 0.000 0.817 7 L CB 2.366 44.332 42.059 -0.154 0.000 1.350 7 L HN 0.193 nan 8.230 nan 0.000 0.411 8 T N -2.503 111.997 114.554 -0.091 0.000 2.874 8 T HA 0.340 4.682 4.350 -0.013 0.000 0.281 8 T C -2.106 172.528 174.700 -0.109 0.000 0.994 8 T CA -1.734 60.318 62.100 -0.080 0.000 1.015 8 T CB 1.504 70.341 68.868 -0.052 0.000 1.028 8 T HN 0.304 nan 8.240 nan 0.000 0.523 9 P HA -0.069 nan 4.420 nan 0.000 0.216 9 P C 1.188 178.442 177.300 -0.077 0.000 1.150 9 P CA 1.043 64.090 63.100 -0.089 0.000 0.837 9 P CB 0.055 31.723 31.700 -0.054 0.000 0.786 10 E N -0.466 119.701 120.200 -0.056 0.000 2.051 10 E HA -0.191 4.151 4.350 -0.013 0.000 0.192 10 E C 2.159 178.735 176.600 -0.040 0.000 0.991 10 E CA 1.219 57.597 56.400 -0.037 0.000 0.799 10 E CB -0.832 28.853 29.700 -0.025 0.000 0.748 10 E HN 0.376 nan 8.360 nan 0.000 0.449 11 Q N 0.535 120.300 119.800 -0.058 0.000 2.084 11 Q HA -0.141 4.191 4.340 -0.013 0.000 0.202 11 Q C 2.046 177.997 176.000 -0.082 0.000 0.978 11 Q CA 1.281 57.051 55.803 -0.055 0.000 0.844 11 Q CB -0.135 28.565 28.738 -0.063 0.000 0.898 11 Q HN 0.188 nan 8.270 nan 0.000 0.426 12 K N 0.910 121.192 120.400 -0.196 0.000 2.026 12 K HA -0.176 4.137 4.320 -0.013 0.000 0.208 12 K C 2.105 178.702 176.600 -0.005 0.000 1.048 12 K CA 1.197 57.268 56.287 -0.360 0.000 0.929 12 K CB -0.122 31.974 32.500 -0.674 0.000 0.713 12 K HN 0.057 nan 8.250 nan 0.000 0.439 13 K N 1.709 122.107 120.400 -0.004 0.000 2.032 13 K HA -0.245 4.068 4.320 -0.013 0.000 0.209 13 K C 2.146 178.787 176.600 0.069 0.000 1.048 13 K CA 1.830 58.146 56.287 0.048 0.000 0.927 13 K CB -0.003 32.505 32.500 0.012 0.000 0.712 13 K HN 0.158 nan 8.250 nan 0.000 0.441 14 E N 0.611 120.841 120.200 0.049 0.000 2.077 14 E HA -0.208 4.135 4.350 -0.013 0.000 0.193 14 E C 2.095 178.752 176.600 0.094 0.000 0.989 14 E CA 1.240 57.674 56.400 0.058 0.000 0.800 14 E CB -0.093 29.631 29.700 0.040 0.000 0.746 14 E HN 0.369 nan 8.360 nan 0.000 0.452 15 L N 0.397 121.696 121.223 0.126 0.000 2.027 15 L HA -0.151 4.182 4.340 -0.013 0.000 0.206 15 L C 2.862 179.849 176.870 0.196 0.000 1.074 15 L CA 1.269 56.210 54.840 0.169 0.000 0.745 15 L CB -0.545 41.656 42.059 0.238 0.000 0.898 15 L HN 0.195 nan 8.230 nan 0.000 0.433 16 S N -0.289 115.578 115.700 0.277 0.000 2.368 16 S HA -0.210 4.253 4.470 -0.013 0.000 0.225 16 S C 1.644 176.417 174.600 0.288 0.000 1.030 16 S CA 1.662 60.031 58.200 0.282 0.000 0.999 16 S CB -0.230 63.151 63.200 0.302 0.000 0.844 16 S HN 0.382 nan 8.310 nan 0.000 0.459 17 D N 1.199 121.694 120.400 0.157 0.000 2.117 17 D HA -0.044 4.589 4.640 -0.013 0.000 0.197 17 D C 1.880 178.246 176.300 0.109 0.000 0.987 17 D CA 1.118 55.178 54.000 0.100 0.000 0.829 17 D CB -0.391 40.438 40.800 0.049 0.000 0.961 17 D HN 0.469 nan 8.370 nan 0.000 0.460 18 I N 1.054 121.679 120.570 0.093 0.000 2.142 18 I HA -0.267 3.895 4.170 -0.013 0.000 0.240 18 I C 2.498 178.617 176.117 0.003 0.000 1.078 18 I CA 1.098 62.432 61.300 0.057 0.000 1.343 18 I CB -0.301 37.744 38.000 0.076 0.000 1.046 18 I HN -0.070 nan 8.210 nan 0.000 0.405 19 A N 0.299 123.120 122.820 0.001 0.000 1.917 19 A HA -0.291 4.021 4.320 -0.013 0.000 0.219 19 A C 2.060 179.547 177.584 -0.161 0.000 1.182 19 A CA 2.101 54.068 52.037 -0.117 0.000 0.633 19 A CB -1.134 17.786 19.000 -0.134 0.000 0.819 19 A HN 0.468 nan 8.150 nan 0.000 0.448 20 H N -0.853 118.177 119.070 -0.068 0.000 2.389 20 H HA 0.007 4.556 4.556 -0.012 0.000 0.299 20 H C 2.323 177.607 175.328 -0.074 0.000 1.081 20 H CA 1.604 57.615 56.048 -0.062 0.000 1.345 20 H CB -0.051 29.690 29.762 -0.034 0.000 1.393 20 H HN 0.401 nan 8.280 nan 0.000 0.520 21 R N 0.107 120.635 120.500 0.047 0.000 2.096 21 R HA -0.084 4.248 4.340 -0.013 0.000 0.235 21 R C 2.117 178.370 176.300 -0.078 0.000 1.127 21 R CA 1.364 57.460 56.100 -0.007 0.000 0.968 21 R CB -0.252 30.049 30.300 0.001 0.000 0.861 21 R HN 0.363 nan 8.270 nan 0.000 0.440 22 I N 0.636 121.115 120.570 -0.152 0.000 2.315 22 I HA -0.173 3.990 4.170 -0.013 0.000 0.248 22 I C 1.760 177.725 176.117 -0.254 0.000 1.117 22 I CA 1.062 62.206 61.300 -0.260 0.000 1.404 22 I CB 0.036 37.759 38.000 -0.462 0.000 1.071 22 I HN 0.024 nan 8.210 nan 0.000 0.419 23 V N -1.691 118.093 119.914 -0.215 0.000 3.121 23 V HA 0.540 4.652 4.120 -0.013 0.000 0.344 23 V C 0.886 176.908 176.094 -0.120 0.000 1.390 23 V CA -0.755 61.424 62.300 -0.202 0.000 1.177 23 V CB -0.938 30.758 31.823 -0.213 0.000 1.163 23 V HN 0.140 nan 8.190 nan 0.000 0.484 24 A N 2.548 125.319 122.820 -0.081 0.000 2.547 24 A HA 0.398 4.710 4.320 -0.013 0.000 0.233 24 A C -1.591 175.974 177.584 -0.033 0.000 1.067 24 A CA -0.467 51.551 52.037 -0.031 0.000 0.763 24 A CB -0.653 18.336 19.000 -0.018 0.000 1.007 24 A HN 0.553 nan 8.150 nan 0.000 0.506 25 P HA 0.020 nan 4.420 nan 0.000 0.259 25 P C 0.932 178.233 177.300 0.002 0.000 1.163 25 P CA 1.731 64.832 63.100 0.001 0.000 0.760 25 P CB 0.189 31.895 31.700 0.011 0.000 0.762 26 G N 2.505 111.313 108.800 0.013 0.000 2.205 26 G HA2 -0.244 3.708 3.960 -0.013 0.000 0.261 26 G HA3 -0.244 3.708 3.960 -0.013 0.000 0.261 26 G C 0.088 175.005 174.900 0.028 0.000 0.980 26 G CA 0.084 45.203 45.100 0.032 0.000 0.632 26 G HN 0.588 nan 8.290 nan 0.000 0.533 27 K N 0.343 120.720 120.400 -0.037 0.000 2.123 27 K HA 0.643 4.956 4.320 -0.013 0.000 0.259 27 K C 0.547 176.945 176.600 -0.337 0.000 0.960 27 K CA -0.072 56.150 56.287 -0.108 0.000 0.872 27 K CB 1.898 34.334 32.500 -0.108 0.000 1.079 27 K HN 0.344 nan 8.250 nan 0.000 0.440 28 G N 1.201 109.649 108.800 -0.587 0.000 2.921 28 G HA2 0.644 4.596 3.960 -0.013 0.000 0.291 28 G HA3 0.644 4.596 3.960 -0.013 0.000 0.291 28 G C -1.197 173.195 174.900 -0.846 0.000 1.370 28 G CA -0.790 43.427 45.100 -1.472 0.000 0.847 28 G HN 0.449 nan 8.290 nan 0.000 0.532 29 I N 0.396 120.478 120.570 -0.812 0.000 2.433 29 I HA 0.338 4.501 4.170 -0.013 0.000 0.292 29 I C -0.993 175.178 176.117 0.091 0.000 1.001 29 I CA -0.756 60.417 61.300 -0.212 0.000 1.119 29 I CB 2.115 40.026 38.000 -0.148 0.000 1.289 29 I HN 0.278 nan 8.210 nan 0.000 0.438 30 L N 6.837 128.154 121.223 0.157 0.000 2.260 30 L HA 0.624 4.957 4.340 -0.013 0.000 0.289 30 L C 0.055 177.004 176.870 0.132 0.000 1.057 30 L CA -0.018 54.944 54.840 0.204 0.000 0.811 30 L CB 1.006 43.166 42.059 0.169 0.000 1.184 30 L HN 0.675 nan 8.230 nan 0.000 0.429 31 A N 5.029 127.938 122.820 0.149 0.000 2.478 31 A HA 0.721 5.034 4.320 -0.013 0.000 0.327 31 A C 0.430 178.047 177.584 0.056 0.000 1.431 31 A CA 0.088 52.190 52.037 0.109 0.000 1.014 31 A CB 0.078 19.164 19.000 0.143 0.000 1.143 31 A HN 1.070 nan 8.150 nan 0.000 0.532 32 A N 3.278 126.099 122.820 0.001 0.000 2.911 32 A HA 0.264 4.576 4.320 -0.013 0.000 0.304 32 A C 0.585 178.159 177.584 -0.016 0.000 1.144 32 A CA -0.329 51.683 52.037 -0.042 0.000 0.988 32 A CB -0.340 18.566 19.000 -0.157 0.000 1.141 32 A HN 0.787 nan 8.150 nan 0.000 0.552 33 N N 0.020 118.737 118.700 0.028 0.000 2.327 33 N HA 0.053 4.785 4.740 -0.013 0.000 0.231 33 N C -0.741 174.814 175.510 0.075 0.000 1.130 33 N CA -0.123 52.986 53.050 0.098 0.000 0.845 33 N CB 0.208 38.751 38.487 0.095 0.000 1.073 33 N HN 0.388 nan 8.380 nan 0.000 0.496 34 E N 1.158 121.338 120.200 -0.033 0.000 2.384 34 E HA 0.078 4.421 4.350 -0.013 0.000 0.266 34 E C 0.387 176.724 176.600 -0.439 0.000 1.012 34 E CA -0.217 56.099 56.400 -0.141 0.000 0.901 34 E CB 0.708 30.356 29.700 -0.086 0.000 0.967 34 E HN 0.413 nan 8.360 nan 0.000 0.435 35 S N 1.409 116.759 115.700 -0.583 0.000 2.645 35 S HA 0.126 4.589 4.470 -0.013 0.000 0.266 35 S C 1.027 175.299 174.600 -0.547 0.000 1.258 35 S CA -0.522 57.040 58.200 -1.065 0.000 0.990 35 S CB 1.223 64.054 63.200 -0.616 0.000 0.967 35 S HN 0.483 nan 8.310 nan 0.000 0.556 36 T N 1.345 115.631 114.554 -0.447 0.000 2.720 36 T HA -0.033 4.310 4.350 -0.013 0.000 0.268 36 T C 1.971 176.589 174.700 -0.136 0.000 1.037 36 T CA 1.818 63.803 62.100 -0.192 0.000 1.144 36 T CB -1.127 67.689 68.868 -0.087 0.000 0.864 36 T HN 0.865 nan 8.240 nan 0.000 0.444 37 G N 0.148 108.868 108.800 -0.135 0.000 2.421 37 G HA2 -0.146 3.806 3.960 -0.013 0.000 0.217 37 G HA3 -0.146 3.806 3.960 -0.013 0.000 0.217 37 G C 1.824 176.664 174.900 -0.101 0.000 1.143 37 G CA 1.073 46.117 45.100 -0.093 0.000 0.784 37 G HN 0.527 nan 8.290 nan 0.000 0.541 38 S N -0.131 115.488 115.700 -0.135 0.000 2.362 38 S HA 0.086 4.548 4.470 -0.013 0.000 0.221 38 S C 2.111 176.651 174.600 -0.100 0.000 1.032 38 S CA 0.539 58.669 58.200 -0.117 0.000 0.973 38 S CB -0.179 62.941 63.200 -0.134 0.000 0.849 38 S HN 0.282 nan 8.310 nan 0.000 0.465 39 I N 1.146 121.650 120.570 -0.111 0.000 3.564 39 I HA 0.149 4.311 4.170 -0.013 0.000 0.294 39 I C 1.920 177.999 176.117 -0.063 0.000 1.289 39 I CA 0.431 61.688 61.300 -0.073 0.000 1.325 39 I CB -0.332 37.635 38.000 -0.055 0.000 1.039 39 I HN 0.399 nan 8.210 nan 0.000 0.474 40 A N 1.077 123.856 122.820 -0.068 0.000 1.845 40 A HA -0.257 4.055 4.320 -0.013 0.000 0.215 40 A C 2.239 179.790 177.584 -0.056 0.000 1.195 40 A CA 1.836 53.839 52.037 -0.055 0.000 0.616 40 A CB -0.490 18.477 19.000 -0.054 0.000 0.832 40 A HN 0.352 nan 8.150 nan 0.000 0.443 41 K N -0.258 120.107 120.400 -0.059 0.000 2.147 41 K HA -0.126 4.187 4.320 -0.013 0.000 0.205 41 K C 1.985 178.549 176.600 -0.061 0.000 1.049 41 K CA 1.485 57.737 56.287 -0.057 0.000 0.936 41 K CB -0.274 32.192 32.500 -0.057 0.000 0.722 41 K HN 0.296 nan 8.250 nan 0.000 0.446 42 R N 0.214 120.675 120.500 -0.064 0.000 2.080 42 R HA -0.012 4.320 4.340 -0.013 0.000 0.236 42 R C 2.225 178.470 176.300 -0.092 0.000 1.137 42 R CA 1.796 57.852 56.100 -0.072 0.000 0.943 42 R CB -0.769 29.485 30.300 -0.076 0.000 0.846 42 R HN 0.214 nan 8.270 nan 0.000 0.431 43 L N 0.237 121.406 121.223 -0.089 0.000 2.141 43 L HA -0.145 4.187 4.340 -0.013 0.000 0.209 43 L C 2.641 179.445 176.870 -0.111 0.000 1.094 43 L CA 1.238 56.017 54.840 -0.103 0.000 0.763 43 L CB -0.487 41.539 42.059 -0.054 0.000 0.908 43 L HN 0.358 nan 8.230 nan 0.000 0.437 44 Q N 0.429 120.180 119.800 -0.083 0.000 2.050 44 Q HA -0.219 4.113 4.340 -0.013 0.000 0.202 44 Q C 2.406 178.358 176.000 -0.080 0.000 0.980 44 Q CA 2.234 57.992 55.803 -0.075 0.000 0.840 44 Q CB 0.010 28.713 28.738 -0.059 0.000 0.898 44 Q HN 0.582 nan 8.270 nan 0.000 0.424 45 S N 1.069 116.724 115.700 -0.075 0.000 2.387 45 S HA -0.188 4.275 4.470 -0.013 0.000 0.230 45 S C 1.743 176.293 174.600 -0.084 0.000 1.035 45 S CA 1.402 59.562 58.200 -0.067 0.000 1.014 45 S CB -0.862 62.306 63.200 -0.054 0.000 0.836 45 S HN 0.620 nan 8.310 nan 0.000 0.466 46 I N -1.794 118.705 120.570 -0.118 0.000 3.826 46 I HA 0.558 4.720 4.170 -0.013 0.000 0.319 46 I C 1.171 177.173 176.117 -0.192 0.000 1.394 46 I CA -0.079 61.126 61.300 -0.159 0.000 1.197 46 I CB -1.036 36.835 38.000 -0.215 0.000 1.096 46 I HN 0.329 nan 8.210 nan 0.000 0.409 47 G N 1.826 110.540 108.800 -0.144 0.000 2.361 47 G HA2 -0.268 3.684 3.960 -0.013 0.000 0.294 47 G HA3 -0.268 3.684 3.960 -0.013 0.000 0.294 47 G C 0.135 174.932 174.900 -0.172 0.000 1.004 47 G CA 0.815 45.834 45.100 -0.136 0.000 0.870 47 G HN 0.538 nan 8.290 nan 0.000 0.510 48 T N 0.012 114.443 114.554 -0.206 0.000 2.795 48 T HA 0.442 4.785 4.350 -0.013 0.000 0.282 48 T C 0.280 174.905 174.700 -0.124 0.000 0.980 48 T CA -0.428 61.534 62.100 -0.231 0.000 1.012 48 T CB 1.921 70.557 68.868 -0.386 0.000 0.936 48 T HN 0.411 nan 8.240 nan 0.000 0.457 49 E N 2.734 122.882 120.200 -0.087 0.000 2.376 49 E HA -0.024 4.318 4.350 -0.013 0.000 0.266 49 E C 0.287 176.884 176.600 -0.006 0.000 1.009 49 E CA -0.083 56.292 56.400 -0.041 0.000 0.902 49 E CB 0.354 30.037 29.700 -0.029 0.000 0.972 49 E HN 0.587 nan 8.360 nan 0.000 0.439 50 N N 4.166 122.864 118.700 -0.003 0.000 3.050 50 N HA -0.002 4.731 4.740 -0.013 0.000 0.289 50 N C -0.674 174.858 175.510 0.036 0.000 1.209 50 N CA -0.283 52.778 53.050 0.018 0.000 1.154 50 N CB 0.155 38.640 38.487 -0.003 0.000 1.444 50 N HN 0.415 nan 8.380 nan 0.000 0.529 51 T N -1.858 112.732 114.554 0.061 0.000 2.937 51 T HA 0.161 4.503 4.350 -0.013 0.000 0.283 51 T C 0.991 175.750 174.700 0.099 0.000 1.012 51 T CA -0.734 61.407 62.100 0.068 0.000 0.997 51 T CB 1.807 70.713 68.868 0.063 0.000 1.136 51 T HN 0.284 nan 8.240 nan 0.000 0.551 52 E N -0.227 120.033 120.200 0.099 0.000 2.107 52 E HA -0.159 4.184 4.350 -0.013 0.000 0.191 52 E C 1.808 178.499 176.600 0.152 0.000 0.982 52 E CA 1.007 57.480 56.400 0.123 0.000 0.809 52 E CB 0.002 29.770 29.700 0.113 0.000 0.756 52 E HN 0.746 nan 8.360 nan 0.000 0.459 53 E N 1.053 121.337 120.200 0.140 0.000 2.072 53 E HA -0.169 4.174 4.350 -0.013 0.000 0.191 53 E C 1.746 178.487 176.600 0.236 0.000 0.985 53 E CA 1.431 57.931 56.400 0.167 0.000 0.801 53 E CB -0.205 29.568 29.700 0.121 0.000 0.750 53 E HN 0.205 nan 8.360 nan 0.000 0.452 54 N N 0.373 119.211 118.700 0.229 0.000 2.120 54 N HA -0.110 4.622 4.740 -0.013 0.000 0.188 54 N C 1.828 177.579 175.510 0.402 0.000 1.024 54 N CA 1.117 54.379 53.050 0.353 0.000 0.852 54 N CB -0.215 38.444 38.487 0.287 0.000 1.003 54 N HN 0.205 nan 8.380 nan 0.000 0.424 55 R N 0.815 121.481 120.500 0.277 0.000 2.073 55 R HA -0.031 4.301 4.340 -0.013 0.000 0.234 55 R C 2.312 178.737 176.300 0.208 0.000 1.134 55 R CA 0.834 57.077 56.100 0.238 0.000 0.952 55 R CB -0.265 30.133 30.300 0.164 0.000 0.850 55 R HN 0.235 nan 8.270 nan 0.000 0.433 56 R N 0.249 120.890 120.500 0.235 0.000 2.083 56 R HA -0.195 4.137 4.340 -0.013 0.000 0.237 56 R C 2.135 178.579 176.300 0.240 0.000 1.137 56 R CA 1.725 57.991 56.100 0.277 0.000 0.951 56 R CB -0.370 30.101 30.300 0.285 0.000 0.851 56 R HN 0.147 nan 8.270 nan 0.000 0.434 57 F N 0.386 120.401 119.950 0.108 0.000 2.075 57 F HA -0.271 4.245 4.527 -0.019 0.000 0.297 57 F C 2.151 177.835 175.800 -0.193 0.000 1.113 57 F CA 1.816 59.829 58.000 0.022 0.000 1.218 57 F CB -0.756 38.303 39.000 0.098 0.000 0.984 57 F HN 0.098 nan 8.300 nan 0.000 0.472 58 Y N 1.102 121.203 120.300 -0.331 0.000 2.165 58 Y HA -0.227 4.313 4.550 -0.016 0.000 0.286 58 Y C 2.423 177.993 175.900 -0.550 0.000 1.155 58 Y CA 1.823 59.490 58.100 -0.723 0.000 1.164 58 Y CB -0.620 37.520 38.460 -0.533 0.000 0.978 58 Y HN -0.088 nan 8.280 nan 0.000 0.513 59 R N 0.453 120.622 120.500 -0.553 0.000 2.092 59 R HA -0.153 4.180 4.340 -0.013 0.000 0.231 59 R C 2.432 178.246 176.300 -0.810 0.000 1.119 59 R CA 1.655 57.313 56.100 -0.736 0.000 0.970 59 R CB -0.862 29.062 30.300 -0.625 0.000 0.864 59 R HN 0.626 nan 8.270 nan 0.000 0.440 60 Q N 0.261 119.704 119.800 -0.594 0.000 2.124 60 Q HA -0.129 4.203 4.340 -0.013 0.000 0.202 60 Q C 1.978 177.695 176.000 -0.472 0.000 0.977 60 Q CA 1.380 56.969 55.803 -0.357 0.000 0.850 60 Q CB -0.168 28.527 28.738 -0.072 0.000 0.901 60 Q HN 0.427 nan 8.270 nan 0.000 0.429 61 L N 0.304 121.117 121.223 -0.683 0.000 2.012 61 L HA -0.221 4.111 4.340 -0.013 0.000 0.210 61 L C 2.158 178.721 176.870 -0.512 0.000 1.073 61 L CA 1.283 55.745 54.840 -0.630 0.000 0.748 61 L CB -0.156 41.440 42.059 -0.773 0.000 0.891 61 L HN 0.346 nan 8.230 nan 0.000 0.431 62 L N -0.743 120.061 121.223 -0.699 0.000 2.044 62 L HA -0.204 4.128 4.340 -0.013 0.000 0.205 62 L C 2.491 179.064 176.870 -0.495 0.000 1.075 62 L CA 0.993 55.370 54.840 -0.773 0.000 0.747 62 L CB -0.506 40.957 42.059 -0.994 0.000 0.903 62 L HN 0.287 nan 8.230 nan 0.000 0.435 63 L N -0.313 120.641 121.223 -0.447 0.000 2.201 63 L HA -0.120 4.212 4.340 -0.013 0.000 0.212 63 L C 2.092 178.892 176.870 -0.117 0.000 1.105 63 L CA 1.541 56.222 54.840 -0.265 0.000 0.775 63 L CB -0.844 41.011 42.059 -0.339 0.000 0.913 63 L HN 0.451 nan 8.230 nan 0.000 0.440 64 T N -2.957 111.520 114.554 -0.129 0.000 3.223 64 T HA 0.486 4.828 4.350 -0.013 0.000 0.259 64 T C 0.665 175.348 174.700 -0.028 0.000 1.015 64 T CA -0.115 61.951 62.100 -0.056 0.000 0.908 64 T CB -0.001 68.833 68.868 -0.056 0.000 1.054 64 T HN 0.161 nan 8.240 nan 0.000 0.567 65 A N 2.364 125.190 122.820 0.011 0.000 2.429 65 A HA 0.433 4.745 4.320 -0.013 0.000 0.242 65 A C 0.574 178.182 177.584 0.040 0.000 1.088 65 A CA -0.300 51.776 52.037 0.064 0.000 0.784 65 A CB -0.275 18.855 19.000 0.217 0.000 1.038 65 A HN 0.789 nan 8.150 nan 0.000 0.501 66 D N -0.077 120.339 120.400 0.026 0.000 2.346 66 D HA 0.036 4.668 4.640 -0.013 0.000 0.236 66 D C 0.034 176.339 176.300 0.009 0.000 1.259 66 D CA 0.101 54.109 54.000 0.014 0.000 0.898 66 D CB 0.315 41.120 40.800 0.009 0.000 1.178 66 D HN 0.400 nan 8.370 nan 0.000 0.457 67 D N -0.691 119.713 120.400 0.006 0.000 2.354 67 D HA -0.114 4.519 4.640 -0.013 0.000 0.216 67 D C 1.711 178.008 176.300 -0.004 0.000 0.970 67 D CA 0.599 54.601 54.000 0.004 0.000 0.905 67 D CB -0.094 40.709 40.800 0.005 0.000 0.903 67 D HN 0.397 nan 8.370 nan 0.000 0.508 68 R N -0.017 120.475 120.500 -0.013 0.000 2.148 68 R HA -0.072 4.260 4.340 -0.013 0.000 0.227 68 R C 2.192 178.468 176.300 -0.040 0.000 1.103 68 R CA 0.834 56.919 56.100 -0.024 0.000 0.983 68 R CB -0.039 30.242 30.300 -0.032 0.000 0.874 68 R HN 0.250 nan 8.270 nan 0.000 0.451 69 V N -1.647 118.238 119.914 -0.048 0.000 3.129 69 V HA -0.029 4.083 4.120 -0.013 0.000 0.259 69 V C 1.233 177.320 176.094 -0.011 0.000 1.116 69 V CA 1.085 63.346 62.300 -0.065 0.000 1.127 69 V CB -0.344 31.420 31.823 -0.097 0.000 0.742 69 V HN 0.073 nan 8.190 nan 0.000 0.474 70 N N 2.159 120.860 118.700 0.001 0.000 2.037 70 N HA -0.116 4.616 4.740 -0.013 0.000 0.196 70 N C -0.556 174.959 175.510 0.008 0.000 1.034 70 N CA 2.679 55.735 53.050 0.011 0.000 0.861 70 N CB -1.878 36.614 38.487 0.009 0.000 1.039 70 N HN 0.463 nan 8.380 nan 0.000 0.427 71 P HA 0.088 nan 4.420 nan 0.000 0.226 71 P C 0.592 177.900 177.300 0.013 0.000 1.153 71 P CA 0.709 63.812 63.100 0.005 0.000 0.777 71 P CB 0.100 31.803 31.700 0.004 0.000 0.794 72 C N -1.528 117.785 119.300 0.021 0.000 2.504 72 C HA 0.168 4.620 4.460 -0.013 0.000 0.279 72 C C 1.058 176.104 174.990 0.093 0.000 1.358 72 C CA -0.001 59.057 59.018 0.067 0.000 1.747 72 C CB -0.554 27.210 27.740 0.039 0.000 2.037 72 C HN 0.094 nan 8.230 nan 0.000 0.503 73 I N 2.132 122.733 120.570 0.051 0.000 2.330 73 I HA 0.264 4.426 4.170 -0.013 0.000 0.286 73 I C 1.333 177.439 176.117 -0.020 0.000 1.025 73 I CA 0.173 61.495 61.300 0.037 0.000 1.197 73 I CB 0.239 38.295 38.000 0.094 0.000 1.358 73 I HN 0.258 nan 8.210 nan 0.000 0.467 74 G N 4.688 113.430 108.800 -0.096 0.000 2.603 74 G HA2 0.310 4.263 3.960 -0.013 0.000 0.214 74 G HA3 0.310 4.263 3.960 -0.013 0.000 0.214 74 G C 0.625 175.473 174.900 -0.087 0.000 1.140 74 G CA 0.362 45.398 45.100 -0.106 0.000 0.800 74 G HN 0.711 nan 8.290 nan 0.000 0.533 75 G N -1.527 107.231 108.800 -0.069 0.000 2.698 75 G HA2 0.489 4.441 3.960 -0.013 0.000 0.293 75 G HA3 0.489 4.441 3.960 -0.013 0.000 0.293 75 G C -2.114 172.879 174.900 0.154 0.000 1.437 75 G CA -0.397 44.740 45.100 0.062 0.000 0.852 75 G HN 0.365 nan 8.290 nan 0.000 0.499 76 V N 1.448 121.512 119.914 0.250 0.000 2.524 76 V HA 0.404 4.517 4.120 -0.013 0.000 0.297 76 V C -0.211 175.927 176.094 0.074 0.000 1.035 76 V CA -0.544 61.831 62.300 0.125 0.000 0.867 76 V CB 1.460 33.295 31.823 0.019 0.000 1.004 76 V HN 0.676 nan 8.190 nan 0.000 0.426 77 I N 5.819 126.426 120.570 0.063 0.000 2.395 77 I HA 0.451 4.613 4.170 -0.013 0.000 0.289 77 I C -0.334 175.726 176.117 -0.095 0.000 1.023 77 I CA -0.124 61.135 61.300 -0.068 0.000 1.350 77 I CB 0.997 39.017 38.000 0.032 0.000 1.409 77 I HN 0.368 nan 8.210 nan 0.000 0.507 78 L N 5.254 126.378 121.223 -0.165 0.000 2.303 78 L HA 0.537 4.869 4.340 -0.013 0.000 0.266 78 L C -0.615 176.222 176.870 -0.055 0.000 1.011 78 L CA -0.805 53.966 54.840 -0.114 0.000 0.818 78 L CB 2.063 44.021 42.059 -0.169 0.000 1.326 78 L HN 0.382 nan 8.230 nan 0.000 0.435 79 F N -0.531 119.350 119.950 -0.115 0.000 2.377 79 F HA 0.255 4.786 4.527 0.007 0.000 0.328 79 F C 1.405 177.198 175.800 -0.012 0.000 1.094 79 F CA -0.038 57.932 58.000 -0.049 0.000 1.093 79 F CB 0.971 39.968 39.000 -0.005 0.000 1.214 79 F HN 0.534 nan 8.300 nan 0.000 0.518 80 H N 1.941 120.550 119.070 -0.768 0.000 2.297 80 H HA -0.267 4.280 4.556 -0.015 0.000 0.289 80 H C 2.154 177.496 175.328 0.023 0.000 1.105 80 H CA 2.717 58.560 56.048 -0.341 0.000 1.219 80 H CB -0.100 29.439 29.762 -0.373 0.000 1.351 80 H HN 0.830 nan 8.280 nan 0.000 0.481 81 E N -0.954 119.396 120.200 0.250 0.000 2.048 81 E HA -0.231 4.112 4.350 -0.013 0.000 0.202 81 E C 2.044 178.789 176.600 0.241 0.000 1.021 81 E CA 2.241 58.850 56.400 0.348 0.000 0.825 81 E CB -0.221 29.756 29.700 0.460 0.000 0.756 81 E HN 0.604 nan 8.360 nan 0.000 0.454 82 T N 1.495 116.181 114.554 0.220 0.000 2.803 82 T HA -0.178 4.164 4.350 -0.013 0.000 0.269 82 T C 1.781 176.547 174.700 0.109 0.000 1.052 82 T CA 1.139 63.347 62.100 0.181 0.000 1.136 82 T CB -0.307 68.591 68.868 0.051 0.000 0.864 82 T HN 0.148 nan 8.240 nan 0.000 0.467 83 L N 0.173 121.319 121.223 -0.128 0.000 2.187 83 L HA -0.063 4.270 4.340 -0.013 0.000 0.213 83 L C 1.123 177.657 176.870 -0.560 0.000 1.100 83 L CA 1.634 56.234 54.840 -0.400 0.000 0.765 83 L CB -0.472 41.175 42.059 -0.686 0.000 0.904 83 L HN 0.308 nan 8.230 nan 0.000 0.437 84 Y N -1.279 119.006 120.300 -0.026 0.000 2.555 84 Y HA 0.332 4.874 4.550 -0.013 0.000 0.259 84 Y C 0.837 176.729 175.900 -0.014 0.000 1.179 84 Y CA -0.621 57.460 58.100 -0.031 0.000 1.230 84 Y CB -0.150 38.271 38.460 -0.064 0.000 1.146 84 Y HN 0.238 nan 8.280 nan 0.000 0.526 85 Q N 0.556 120.414 119.800 0.097 0.000 2.193 85 Q HA 0.491 4.823 4.340 -0.013 0.000 0.246 85 Q C -0.561 175.146 176.000 -0.488 0.000 0.959 85 Q CA -0.795 54.987 55.803 -0.034 0.000 0.904 85 Q CB 1.713 30.573 28.738 0.203 0.000 1.238 85 Q HN 0.137 nan 8.270 nan 0.000 0.469 86 K N -0.066 119.956 120.400 -0.630 0.000 2.395 86 K HA 0.679 4.991 4.320 -0.013 0.000 0.247 86 K C -0.991 175.085 176.600 -0.874 0.000 0.973 86 K CA -0.738 55.092 56.287 -0.761 0.000 0.828 86 K CB 1.875 34.179 32.500 -0.326 0.000 1.272 86 K HN 0.625 nan 8.250 nan 0.000 0.439 87 A N 0.696 123.098 122.820 -0.697 0.000 2.280 87 A HA 0.100 4.412 4.320 -0.013 0.000 0.268 87 A C 0.391 177.900 177.584 -0.125 0.000 1.111 87 A CA -0.159 51.712 52.037 -0.277 0.000 0.814 87 A CB 0.020 18.982 19.000 -0.063 0.000 1.093 87 A HN 0.840 nan 8.150 nan 0.000 0.498 88 D N 0.107 120.495 120.400 -0.020 0.000 2.221 88 D HA -0.152 4.480 4.640 -0.013 0.000 0.204 88 D C 0.828 177.123 176.300 -0.008 0.000 0.982 88 D CA 1.834 55.841 54.000 0.012 0.000 0.857 88 D CB -0.221 40.613 40.800 0.057 0.000 0.934 88 D HN 0.712 nan 8.370 nan 0.000 0.475 89 D N -1.232 119.154 120.400 -0.023 0.000 2.328 89 D HA 0.132 4.765 4.640 -0.013 0.000 0.226 89 D C 1.559 177.836 176.300 -0.039 0.000 1.066 89 D CA 0.694 54.681 54.000 -0.021 0.000 0.861 89 D CB -0.064 40.728 40.800 -0.014 0.000 0.912 89 D HN 0.198 nan 8.370 nan 0.000 0.521 90 G N 0.260 109.021 108.800 -0.065 0.000 2.225 90 G HA2 -0.340 3.612 3.960 -0.013 0.000 0.254 90 G HA3 -0.340 3.612 3.960 -0.013 0.000 0.254 90 G C 0.371 175.212 174.900 -0.097 0.000 0.988 90 G CA -0.109 44.947 45.100 -0.074 0.000 0.625 90 G HN 0.447 nan 8.290 nan 0.000 0.527 91 R N 1.463 121.903 120.500 -0.099 0.000 2.401 91 R HA 0.345 4.677 4.340 -0.013 0.000 0.299 91 R C -2.391 173.807 176.300 -0.171 0.000 1.064 91 R CA -1.355 54.687 56.100 -0.096 0.000 1.000 91 R CB 0.405 30.672 30.300 -0.055 0.000 0.973 91 R HN 0.168 nan 8.270 nan 0.000 0.438 92 P HA -0.056 nan 4.420 nan 0.000 0.268 92 P C 0.181 177.415 177.300 -0.111 0.000 1.205 92 P CA 0.082 63.081 63.100 -0.169 0.000 0.771 92 P CB 0.360 32.012 31.700 -0.080 0.000 0.858 93 F N 3.660 123.567 119.950 -0.072 0.000 2.154 93 F HA -0.115 4.410 4.527 -0.003 0.000 0.301 93 F C -0.506 175.239 175.800 -0.092 0.000 1.087 93 F CA 1.754 59.701 58.000 -0.089 0.000 1.274 93 F CB -2.628 36.308 39.000 -0.107 0.000 1.009 93 F HN 0.443 nan 8.300 nan 0.000 0.485 94 P HA -0.213 nan 4.420 nan 0.000 0.216 94 P C 1.676 178.985 177.300 0.015 0.000 1.150 94 P CA 1.658 64.760 63.100 0.002 0.000 0.837 94 P CB -0.152 31.514 31.700 -0.056 0.000 0.786 95 Q N -0.334 119.474 119.800 0.014 0.000 2.123 95 Q HA -0.102 4.230 4.340 -0.013 0.000 0.199 95 Q C 1.867 177.882 176.000 0.026 0.000 0.966 95 Q CA 1.229 57.038 55.803 0.011 0.000 0.845 95 Q CB -0.365 28.371 28.738 -0.003 0.000 0.907 95 Q HN 0.024 nan 8.270 nan 0.000 0.439 96 V N 1.071 121.016 119.914 0.051 0.000 2.295 96 V HA -0.295 3.818 4.120 -0.013 0.000 0.246 96 V C 2.270 178.391 176.094 0.045 0.000 1.049 96 V CA 1.721 64.059 62.300 0.063 0.000 1.024 96 V CB -0.465 31.441 31.823 0.138 0.000 0.648 96 V HN 0.391 nan 8.190 nan 0.000 0.447 97 I N -0.481 120.115 120.570 0.043 0.000 2.179 97 I HA -0.278 3.885 4.170 -0.013 0.000 0.242 97 I C 2.573 178.707 176.117 0.027 0.000 1.088 97 I CA 1.744 63.058 61.300 0.024 0.000 1.357 97 I CB -0.443 37.564 38.000 0.011 0.000 1.051 97 I HN 0.262 nan 8.210 nan 0.000 0.409 98 K N 0.726 121.141 120.400 0.026 0.000 2.026 98 K HA -0.165 4.147 4.320 -0.013 0.000 0.208 98 K C 2.248 178.861 176.600 0.021 0.000 1.048 98 K CA 1.904 58.205 56.287 0.025 0.000 0.929 98 K CB -0.320 32.193 32.500 0.021 0.000 0.713 98 K HN 0.394 nan 8.250 nan 0.000 0.439 99 S N 1.337 117.049 115.700 0.020 0.000 2.440 99 S HA -0.158 4.305 4.470 -0.013 0.000 0.240 99 S C 1.424 176.034 174.600 0.017 0.000 1.014 99 S CA 1.222 59.431 58.200 0.017 0.000 0.980 99 S CB -0.190 63.019 63.200 0.016 0.000 0.775 99 S HN 0.237 nan 8.310 nan 0.000 0.499 100 K N 0.674 121.086 120.400 0.020 0.000 2.410 100 K HA 0.338 4.651 4.320 -0.013 0.000 0.200 100 K C 1.041 177.652 176.600 0.019 0.000 1.023 100 K CA 0.289 56.588 56.287 0.020 0.000 1.149 100 K CB 0.042 32.557 32.500 0.025 0.000 0.859 100 K HN 0.502 nan 8.250 nan 0.000 0.514 101 G N 1.040 109.851 108.800 0.018 0.000 2.143 101 G HA2 -0.237 3.715 3.960 -0.013 0.000 0.248 101 G HA3 -0.237 3.715 3.960 -0.013 0.000 0.248 101 G C 0.252 175.163 174.900 0.018 0.000 0.991 101 G CA -0.073 45.036 45.100 0.016 0.000 0.689 101 G HN 0.483 nan 8.290 nan 0.000 0.522 102 G N -1.316 107.500 108.800 0.027 0.000 2.434 102 G HA2 0.717 4.669 3.960 -0.013 0.000 0.330 102 G HA3 0.717 4.669 3.960 -0.013 0.000 0.330 102 G C -0.206 174.730 174.900 0.060 0.000 1.155 102 G CA -0.160 44.962 45.100 0.037 0.000 0.917 102 G HN 0.870 nan 8.290 nan 0.000 0.493 103 V N 0.672 120.643 119.914 0.096 0.000 2.539 103 V HA 0.326 4.438 4.120 -0.013 0.000 0.292 103 V C 0.234 176.495 176.094 0.279 0.000 1.045 103 V CA -0.647 61.757 62.300 0.173 0.000 0.945 103 V CB 1.566 33.499 31.823 0.183 0.000 0.993 103 V HN 0.478 nan 8.190 nan 0.000 0.464 104 V N 3.653 123.660 119.914 0.154 0.000 2.465 104 V HA 0.706 4.819 4.120 -0.013 0.000 0.279 104 V C 0.774 176.648 176.094 -0.367 0.000 1.045 104 V CA 0.054 62.337 62.300 -0.028 0.000 0.938 104 V CB 1.188 32.960 31.823 -0.085 0.000 0.986 104 V HN 1.023 nan 8.190 nan 0.000 0.467 105 G N 3.439 111.756 108.800 -0.805 0.000 2.511 105 G HA2 0.758 4.710 3.960 -0.013 0.000 0.318 105 G HA3 0.758 4.710 3.960 -0.013 0.000 0.318 105 G C -1.580 172.861 174.900 -0.765 0.000 1.210 105 G CA -0.579 43.550 45.100 -1.619 0.000 0.969 105 G HN 0.622 nan 8.290 nan 0.000 0.484 106 I N -0.373 119.811 120.570 -0.643 0.000 2.619 106 I HA 0.457 4.619 4.170 -0.013 0.000 0.292 106 I C -0.405 175.519 176.117 -0.321 0.000 1.100 106 I CA -1.171 59.827 61.300 -0.504 0.000 1.043 106 I CB 2.151 39.686 38.000 -0.775 0.000 1.239 106 I HN 0.349 nan 8.210 nan 0.000 0.420 107 K N 6.388 126.647 120.400 -0.235 0.000 2.297 107 K HA 0.326 4.638 4.320 -0.013 0.000 0.286 107 K C 0.312 176.842 176.600 -0.117 0.000 1.053 107 K CA 0.095 56.314 56.287 -0.113 0.000 0.940 107 K CB 1.047 33.531 32.500 -0.027 0.000 1.019 107 K HN 0.650 nan 8.250 nan 0.000 0.475 108 V N 0.178 120.081 119.914 -0.018 0.000 3.645 108 V HA 0.080 4.193 4.120 -0.013 0.000 0.275 108 V C 0.232 176.319 176.094 -0.011 0.000 1.356 108 V CA 0.020 62.370 62.300 0.084 0.000 1.051 108 V CB -0.411 31.593 31.823 0.301 0.000 0.828 108 V HN 0.780 nan 8.190 nan 0.000 0.441 109 D N 0.760 120.983 120.400 -0.295 0.000 2.357 109 D HA 0.193 4.826 4.640 -0.013 0.000 0.242 109 D C 0.282 176.313 176.300 -0.448 0.000 1.153 109 D CA -0.260 53.255 54.000 -0.808 0.000 0.918 109 D CB 0.805 40.685 40.800 -1.533 0.000 1.181 109 D HN 0.240 nan 8.370 nan 0.000 0.435 110 K N 0.805 120.946 120.400 -0.431 0.000 2.576 110 K HA 0.412 4.725 4.320 -0.013 0.000 0.209 110 K C 0.283 176.763 176.600 -0.201 0.000 1.049 110 K CA -0.203 55.956 56.287 -0.212 0.000 1.140 110 K CB 0.356 32.785 32.500 -0.118 0.000 0.871 110 K HN 0.726 nan 8.250 nan 0.000 0.479 111 G N 0.672 109.303 108.800 -0.282 0.000 2.756 111 G HA2 -0.228 3.724 3.960 -0.013 0.000 0.678 111 G HA3 -0.228 3.724 3.960 -0.013 0.000 0.678 111 G C -0.332 174.454 174.900 -0.191 0.000 1.349 111 G CA -0.565 44.412 45.100 -0.205 0.000 0.847 111 G HN 0.211 nan 8.290 nan 0.000 0.548 112 V N -1.708 118.129 119.914 -0.129 0.000 2.785 112 V HA 0.886 4.998 4.120 -0.013 0.000 0.300 112 V C 0.967 177.031 176.094 -0.050 0.000 1.062 112 V CA 0.128 62.378 62.300 -0.083 0.000 1.029 112 V CB 1.153 32.939 31.823 -0.062 0.000 1.024 112 V HN 2.282 nan 8.190 nan 0.000 0.477 113 V N -0.099 119.800 119.914 -0.024 0.000 3.007 113 V HA 0.758 4.870 4.120 -0.013 0.000 0.311 113 V C -2.758 173.336 176.094 0.000 0.000 1.120 113 V CA -2.263 60.031 62.300 -0.011 0.000 0.980 113 V CB 1.871 33.693 31.823 -0.002 0.000 1.033 113 V HN 0.889 nan 8.190 nan 0.000 0.429 114 P HA 0.300 nan 4.420 nan 0.000 0.271 114 P C -0.743 176.565 177.300 0.013 0.000 1.216 114 P CA -0.085 63.019 63.100 0.007 0.000 0.776 114 P CB 1.106 32.809 31.700 0.005 0.000 0.881 115 L N 2.718 123.951 121.223 0.016 0.000 2.268 115 L HA 0.359 4.691 4.340 -0.013 0.000 0.289 115 L C 1.054 177.933 176.870 0.016 0.000 1.064 115 L CA -0.805 54.046 54.840 0.018 0.000 0.824 115 L CB 0.762 42.834 42.059 0.021 0.000 1.202 115 L HN 0.436 nan 8.230 nan 0.000 0.433 116 A N 2.725 125.554 122.820 0.014 0.000 2.531 116 A HA 0.410 4.722 4.320 -0.013 0.000 0.236 116 A C 1.301 178.891 177.584 0.011 0.000 1.062 116 A CA 0.697 52.741 52.037 0.012 0.000 0.760 116 A CB 0.013 19.019 19.000 0.010 0.000 0.995 116 A HN 1.132 nan 8.150 nan 0.000 0.501 117 G N 1.060 109.865 108.800 0.009 0.000 2.143 117 G HA2 -0.115 3.838 3.960 -0.013 0.000 0.249 117 G HA3 -0.115 3.838 3.960 -0.013 0.000 0.249 117 G C 0.449 175.353 174.900 0.007 0.000 0.981 117 G CA 1.283 46.386 45.100 0.006 0.000 0.665 117 G HN 2.289 nan 8.290 nan 0.000 0.528 118 T N -2.772 111.790 114.554 0.014 0.000 2.940 118 T HA 0.608 4.951 4.350 -0.013 0.000 0.288 118 T C 0.016 174.734 174.700 0.029 0.000 1.045 118 T CA -0.228 61.885 62.100 0.021 0.000 1.018 118 T CB 1.912 70.795 68.868 0.025 0.000 1.151 118 T HN 0.230 nan 8.240 nan 0.000 0.529 119 N N 0.293 119.021 118.700 0.046 0.000 3.124 119 N HA 0.348 5.080 4.740 -0.013 0.000 0.284 119 N C 1.259 176.797 175.510 0.047 0.000 1.209 119 N CA 0.726 53.811 53.050 0.059 0.000 1.149 119 N CB -1.066 37.485 38.487 0.106 0.000 1.434 119 N HN 1.206 nan 8.380 nan 0.000 0.529 120 G N 0.876 109.695 108.800 0.033 0.000 2.160 120 G HA2 -0.270 3.682 3.960 -0.013 0.000 0.251 120 G HA3 -0.270 3.682 3.960 -0.013 0.000 0.251 120 G C -0.121 174.792 174.900 0.022 0.000 1.008 120 G CA 0.152 45.267 45.100 0.025 0.000 0.724 120 G HN 0.577 nan 8.290 nan 0.000 0.514 121 E N 0.133 120.347 120.200 0.025 0.000 2.318 121 E HA 0.616 4.959 4.350 -0.013 0.000 0.265 121 E C 0.750 177.361 176.600 0.018 0.000 1.069 121 E CA 0.209 56.622 56.400 0.023 0.000 0.893 121 E CB 1.046 30.763 29.700 0.028 0.000 1.076 121 E HN 0.459 nan 8.360 nan 0.000 0.414 122 T N -1.915 112.649 114.554 0.016 0.000 2.864 122 T HA 0.577 4.919 4.350 -0.013 0.000 0.289 122 T C -0.237 174.478 174.700 0.025 0.000 1.082 122 T CA -0.773 61.335 62.100 0.014 0.000 1.009 122 T CB 1.988 70.858 68.868 0.002 0.000 1.234 122 T HN 0.399 nan 8.240 nan 0.000 0.526 123 T N -0.725 113.847 114.554 0.031 0.000 2.804 123 T HA 0.701 5.044 4.350 -0.013 0.000 0.290 123 T C -1.178 173.556 174.700 0.057 0.000 1.099 123 T CA -0.445 61.691 62.100 0.059 0.000 1.011 123 T CB 1.706 70.615 68.868 0.069 0.000 1.291 123 T HN 0.865 nan 8.240 nan 0.000 0.523 124 T N 2.071 116.700 114.554 0.125 0.000 2.863 124 T HA 0.576 4.919 4.350 -0.013 0.000 0.285 124 T C -0.696 174.098 174.700 0.155 0.000 1.009 124 T CA -0.724 61.405 62.100 0.047 0.000 0.989 124 T CB 1.558 70.384 68.868 -0.070 0.000 1.004 124 T HN 0.729 nan 8.240 nan 0.000 0.455 125 Q N 0.667 120.447 119.800 -0.035 0.000 2.240 125 Q HA 0.774 5.107 4.340 -0.013 0.000 0.260 125 Q C 0.482 176.434 176.000 -0.080 0.000 1.018 125 Q CA -1.029 54.812 55.803 0.064 0.000 0.898 125 Q CB 1.497 30.249 28.738 0.023 0.000 1.301 125 Q HN 0.859 nan 8.270 nan 0.000 0.469 126 G N -0.224 108.680 108.800 0.174 0.000 2.559 126 G HA2 -0.148 3.804 3.960 -0.013 0.000 0.202 126 G HA3 -0.148 3.804 3.960 -0.013 0.000 0.202 126 G C 0.379 175.541 174.900 0.436 0.000 0.992 126 G CA -0.018 45.184 45.100 0.171 0.000 0.764 126 G HN 0.491 nan 8.290 nan 0.000 0.525 127 L N 0.742 122.217 121.223 0.420 0.000 2.240 127 L HA 0.174 4.507 4.340 -0.013 0.000 0.211 127 L C 0.476 177.439 176.870 0.156 0.000 1.106 127 L CA 0.324 55.319 54.840 0.257 0.000 0.793 127 L CB -0.294 41.853 42.059 0.146 0.000 0.927 127 L HN 0.065 nan 8.230 nan 0.000 0.446 128 D N 1.287 121.764 120.400 0.127 0.000 2.434 128 D HA 0.184 4.816 4.640 -0.013 0.000 0.252 128 D C 1.269 177.609 176.300 0.067 0.000 1.185 128 D CA 1.126 55.173 54.000 0.078 0.000 0.886 128 D CB 0.781 41.615 40.800 0.057 0.000 1.148 128 D HN 0.288 nan 8.370 nan 0.000 0.483 129 G N 2.065 110.894 108.800 0.049 0.000 2.180 129 G HA2 -0.353 3.600 3.960 -0.013 0.000 0.263 129 G HA3 -0.353 3.600 3.960 -0.013 0.000 0.263 129 G C 1.028 175.957 174.900 0.047 0.000 0.989 129 G CA 0.567 45.686 45.100 0.033 0.000 0.692 129 G HN 0.511 nan 8.290 nan 0.000 0.526 130 L N 1.062 122.337 121.223 0.087 0.000 2.079 130 L HA 0.073 4.406 4.340 -0.013 0.000 0.210 130 L C 2.751 179.674 176.870 0.088 0.000 1.081 130 L CA 3.029 57.944 54.840 0.126 0.000 0.752 130 L CB -0.822 41.350 42.059 0.188 0.000 0.896 130 L HN 0.378 nan 8.230 nan 0.000 0.433 131 S N -0.780 114.954 115.700 0.056 0.000 2.359 131 S HA -0.232 4.230 4.470 -0.013 0.000 0.224 131 S C 1.861 176.472 174.600 0.019 0.000 1.035 131 S CA 1.678 59.900 58.200 0.036 0.000 1.018 131 S CB -0.212 63.002 63.200 0.023 0.000 0.876 131 S HN 0.600 nan 8.310 nan 0.000 0.448 132 E N 0.811 121.012 120.200 0.002 0.000 2.106 132 E HA -0.013 4.329 4.350 -0.013 0.000 0.192 132 E C 2.351 178.911 176.600 -0.067 0.000 0.984 132 E CA 0.930 57.315 56.400 -0.025 0.000 0.806 132 E CB -0.172 29.510 29.700 -0.030 0.000 0.750 132 E HN 0.463 nan 8.360 nan 0.000 0.458 133 R N -0.336 120.118 120.500 -0.077 0.000 2.081 133 R HA -0.074 4.258 4.340 -0.013 0.000 0.235 133 R C 2.342 178.520 176.300 -0.202 0.000 1.131 133 R CA 1.368 57.334 56.100 -0.223 0.000 0.960 133 R CB -0.606 29.627 30.300 -0.113 0.000 0.856 133 R HN 0.252 nan 8.270 nan 0.000 0.436 134 C N 0.082 119.409 119.300 0.045 0.000 2.429 134 C HA -0.054 4.398 4.460 -0.013 0.000 0.277 134 C C 2.944 177.989 174.990 0.091 0.000 1.262 134 C CA 0.785 59.896 59.018 0.154 0.000 1.733 134 C CB -0.918 26.902 27.740 0.133 0.000 2.010 134 C HN 0.602 nan 8.230 nan 0.000 0.483 135 A N -0.143 122.696 122.820 0.031 0.000 1.908 135 A HA -0.259 4.054 4.320 -0.013 0.000 0.218 135 A C 2.059 179.653 177.584 0.016 0.000 1.181 135 A CA 2.250 54.301 52.037 0.023 0.000 0.627 135 A CB -0.640 18.364 19.000 0.006 0.000 0.818 135 A HN 0.603 nan 8.150 nan 0.000 0.445 136 Q N -1.213 118.564 119.800 -0.039 0.000 2.046 136 Q HA -0.144 4.188 4.340 -0.013 0.000 0.200 136 Q C 1.763 177.790 176.000 0.046 0.000 0.975 136 Q CA 1.919 57.695 55.803 -0.045 0.000 0.836 136 Q CB -0.599 28.051 28.738 -0.148 0.000 0.896 136 Q HN 0.662 nan 8.270 nan 0.000 0.428 137 Y N 0.533 120.879 120.300 0.078 0.000 2.207 137 Y HA -0.179 4.366 4.550 -0.009 0.000 0.287 137 Y C 2.214 178.117 175.900 0.006 0.000 1.156 137 Y CA 1.558 59.681 58.100 0.039 0.000 1.182 137 Y CB -0.641 37.830 38.460 0.018 0.000 0.979 137 Y HN 0.137 nan 8.280 nan 0.000 0.521 138 K N 0.957 121.463 120.400 0.176 0.000 2.032 138 K HA -0.167 4.145 4.320 -0.013 0.000 0.209 138 K C 1.818 178.464 176.600 0.076 0.000 1.048 138 K CA 1.740 58.088 56.287 0.102 0.000 0.927 138 K CB -0.224 32.324 32.500 0.080 0.000 0.712 138 K HN 0.172 nan 8.250 nan 0.000 0.441 139 K N 0.153 120.596 120.400 0.072 0.000 2.209 139 K HA -0.103 4.210 4.320 -0.013 0.000 0.204 139 K C 0.572 177.211 176.600 0.065 0.000 1.048 139 K CA 1.354 57.676 56.287 0.058 0.000 0.940 139 K CB -0.014 32.516 32.500 0.049 0.000 0.729 139 K HN 0.228 nan 8.250 nan 0.000 0.451 140 D N -0.658 119.796 120.400 0.091 0.000 2.336 140 D HA 0.080 4.713 4.640 -0.013 0.000 0.228 140 D C 0.920 177.221 176.300 0.002 0.000 1.120 140 D CA 0.487 54.531 54.000 0.073 0.000 0.839 140 D CB 0.814 41.703 40.800 0.147 0.000 0.932 140 D HN 0.397 nan 8.370 nan 0.000 0.509 141 G N 0.187 108.994 108.800 0.012 0.000 2.213 141 G HA2 -0.185 3.768 3.960 -0.013 0.000 0.226 141 G HA3 -0.185 3.768 3.960 -0.013 0.000 0.226 141 G C 0.558 175.442 174.900 -0.026 0.000 0.992 141 G CA -0.032 45.062 45.100 -0.011 0.000 0.632 141 G HN 0.580 nan 8.290 nan 0.000 0.511 142 A N 0.176 122.974 122.820 -0.037 0.000 2.363 142 A HA 0.641 4.953 4.320 -0.013 0.000 0.270 142 A C 0.696 178.275 177.584 -0.007 0.000 1.121 142 A CA 0.571 52.555 52.037 -0.088 0.000 0.800 142 A CB 0.508 19.410 19.000 -0.162 0.000 1.052 142 A HN 0.126 nan 8.150 nan 0.000 0.493 143 D N 0.146 120.561 120.400 0.026 0.000 2.474 143 D HA 0.225 4.857 4.640 -0.013 0.000 0.213 143 D C -0.448 175.997 176.300 0.242 0.000 1.120 143 D CA 0.807 54.889 54.000 0.137 0.000 0.836 143 D CB 0.425 41.328 40.800 0.172 0.000 1.019 143 D HN 0.536 nan 8.370 nan 0.000 0.507 144 F N -0.068 119.888 119.950 0.010 0.000 2.685 144 F HA 0.799 5.316 4.527 -0.017 0.000 0.315 144 F C -1.462 174.358 175.800 0.033 0.000 1.126 144 F CA -1.581 56.431 58.000 0.020 0.000 0.950 144 F CB 1.120 40.124 39.000 0.007 0.000 1.360 144 F HN -0.188 nan 8.300 nan 0.000 0.469 145 A N 1.425 124.350 122.820 0.175 0.000 2.532 145 A HA 0.835 5.148 4.320 -0.013 0.000 0.290 145 A C -1.681 176.087 177.584 0.307 0.000 1.143 145 A CA -0.995 51.110 52.037 0.113 0.000 0.728 145 A CB 2.167 21.311 19.000 0.241 0.000 1.317 145 A HN 0.877 nan 8.150 nan 0.000 0.414 146 K N 0.528 121.059 120.400 0.219 0.000 2.468 146 K HA 0.428 4.740 4.320 -0.013 0.000 0.252 146 K C -2.207 174.422 176.600 0.048 0.000 0.932 146 K CA -0.436 55.968 56.287 0.195 0.000 0.794 146 K CB 1.906 34.476 32.500 0.117 0.000 1.241 146 K HN 0.753 nan 8.250 nan 0.000 0.428 147 W N 5.703 126.788 121.300 -0.359 0.000 2.830 147 W HA 0.370 5.026 4.660 -0.007 0.000 0.335 147 W C -1.639 174.684 176.519 -0.326 0.000 1.043 147 W CA -0.628 56.352 57.345 -0.609 0.000 1.239 147 W CB 1.299 29.771 29.460 -1.647 0.000 1.378 147 W HN 0.638 nan 8.180 nan 0.000 0.456 148 R N 5.253 125.588 120.500 -0.276 0.000 2.295 148 R HA 0.606 4.939 4.340 -0.013 0.000 0.324 148 R C -1.198 175.047 176.300 -0.092 0.000 0.968 148 R CA -0.020 56.014 56.100 -0.110 0.000 0.837 148 R CB 0.889 31.119 30.300 -0.117 0.000 1.133 148 R HN 0.450 nan 8.270 nan 0.000 0.450 149 C N 3.957 123.292 119.300 0.058 0.000 2.435 149 C HA 0.621 5.074 4.460 -0.013 0.000 0.333 149 C C -0.564 174.443 174.990 0.027 0.000 1.202 149 C CA -0.545 58.517 59.018 0.072 0.000 1.830 149 C CB 1.574 29.392 27.740 0.131 0.000 2.326 149 C HN 0.568 nan 8.230 nan 0.000 0.507 150 V N 4.630 124.552 119.914 0.014 0.000 2.531 150 V HA 0.560 4.672 4.120 -0.013 0.000 0.301 150 V C -0.418 175.685 176.094 0.015 0.000 1.034 150 V CA -0.303 62.002 62.300 0.008 0.000 0.865 150 V CB 1.374 33.191 31.823 -0.010 0.000 0.995 150 V HN 0.688 nan 8.190 nan 0.000 0.424 151 L N 3.817 125.051 121.223 0.019 0.000 2.341 151 L HA 0.718 5.051 4.340 -0.013 0.000 0.267 151 L C -0.420 176.461 176.870 0.017 0.000 1.009 151 L CA -0.742 54.108 54.840 0.018 0.000 0.819 151 L CB 2.418 44.486 42.059 0.016 0.000 1.323 151 L HN 0.540 nan 8.230 nan 0.000 0.425 152 K N 1.905 122.313 120.400 0.014 0.000 2.378 152 K HA 0.577 4.890 4.320 -0.013 0.000 0.252 152 K C -1.257 175.334 176.600 -0.015 0.000 0.931 152 K CA -0.588 55.706 56.287 0.013 0.000 0.794 152 K CB 1.914 34.429 32.500 0.025 0.000 1.181 152 K HN 0.490 nan 8.250 nan 0.000 0.425 153 I N 3.399 123.932 120.570 -0.063 0.000 2.352 153 I HA 0.355 4.517 4.170 -0.013 0.000 0.290 153 I C 0.611 176.680 176.117 -0.080 0.000 1.036 153 I CA -0.009 61.201 61.300 -0.150 0.000 1.336 153 I CB 1.277 38.986 38.000 -0.486 0.000 1.407 153 I HN 0.798 nan 8.210 nan 0.000 0.497 154 G N 4.255 113.023 108.800 -0.053 0.000 2.682 154 G HA2 0.212 4.164 3.960 -0.013 0.000 0.303 154 G HA3 0.212 4.164 3.960 -0.013 0.000 0.303 154 G C 0.152 175.005 174.900 -0.079 0.000 1.341 154 G CA -0.239 44.837 45.100 -0.040 0.000 0.784 154 G HN 0.399 nan 8.290 nan 0.000 0.497 155 E N -0.281 119.820 120.200 -0.166 0.000 2.110 155 E HA -0.101 4.242 4.350 -0.013 0.000 0.193 155 E C 1.298 177.708 176.600 -0.317 0.000 0.988 155 E CA 1.250 57.465 56.400 -0.307 0.000 0.804 155 E CB 0.009 29.393 29.700 -0.527 0.000 0.745 155 E HN 0.511 nan 8.360 nan 0.000 0.458 156 H N -1.080 118.001 119.070 0.018 0.000 2.893 156 H HA 0.185 4.733 4.556 -0.013 0.000 0.270 156 H C 0.342 175.681 175.328 0.018 0.000 1.095 156 H CA 0.373 56.432 56.048 0.018 0.000 1.186 156 H CB 0.548 30.320 29.762 0.017 0.000 1.562 156 H HN 0.044 nan 8.280 nan 0.000 0.536 157 T N -0.430 114.173 114.554 0.081 0.000 2.908 157 T HA 0.439 4.782 4.350 -0.013 0.000 0.290 157 T C -3.054 171.661 174.700 0.025 0.000 1.034 157 T CA -2.279 59.854 62.100 0.055 0.000 1.010 157 T CB 3.248 72.141 68.868 0.042 0.000 1.068 157 T HN -0.155 nan 8.240 nan 0.000 0.481 158 P HA 0.241 nan 4.420 nan 0.000 0.279 158 P C 0.064 177.392 177.300 0.047 0.000 1.239 158 P CA -0.303 62.817 63.100 0.033 0.000 0.789 158 P CB 0.927 32.639 31.700 0.021 0.000 0.933 159 S N 1.764 117.493 115.700 0.048 0.000 2.614 159 S HA 0.375 4.837 4.470 -0.013 0.000 0.265 159 S C 1.627 176.248 174.600 0.036 0.000 1.303 159 S CA -0.050 58.179 58.200 0.048 0.000 1.000 159 S CB 0.593 63.819 63.200 0.043 0.000 0.935 159 S HN 0.515 nan 8.310 nan 0.000 0.551 160 A N 0.978 123.818 122.820 0.033 0.000 1.917 160 A HA -0.087 4.226 4.320 -0.013 0.000 0.219 160 A C 2.054 179.650 177.584 0.021 0.000 1.182 160 A CA 1.813 53.866 52.037 0.026 0.000 0.633 160 A CB -1.138 17.877 19.000 0.025 0.000 0.819 160 A HN 0.992 nan 8.150 nan 0.000 0.448 161 L N -0.277 120.958 121.223 0.021 0.000 2.017 161 L HA -0.059 4.274 4.340 -0.013 0.000 0.208 161 L C 2.672 179.554 176.870 0.021 0.000 1.073 161 L CA 2.400 57.252 54.840 0.019 0.000 0.745 161 L CB -0.919 41.151 42.059 0.018 0.000 0.894 161 L HN 0.339 nan 8.230 nan 0.000 0.432 162 A N -0.103 122.731 122.820 0.023 0.000 1.908 162 A HA -0.210 4.102 4.320 -0.013 0.000 0.218 162 A C 2.289 179.885 177.584 0.019 0.000 1.181 162 A CA 2.283 54.334 52.037 0.024 0.000 0.627 162 A CB -0.961 18.055 19.000 0.026 0.000 0.818 162 A HN 0.557 nan 8.150 nan 0.000 0.445 163 I N -1.018 119.562 120.570 0.016 0.000 2.142 163 I HA -0.269 3.893 4.170 -0.013 0.000 0.240 163 I C 2.790 178.908 176.117 0.002 0.000 1.078 163 I CA 1.721 63.025 61.300 0.007 0.000 1.343 163 I CB -0.389 37.613 38.000 0.004 0.000 1.046 163 I HN 0.420 nan 8.210 nan 0.000 0.405 164 M N 0.999 120.603 119.600 0.006 0.000 2.086 164 M HA -0.241 4.231 4.480 -0.013 0.000 0.261 164 M C 2.224 178.528 176.300 0.006 0.000 1.067 164 M CA 2.156 57.459 55.300 0.006 0.000 1.116 164 M CB -0.689 31.918 32.600 0.012 0.000 1.348 164 M HN 0.161 nan 8.290 nan 0.000 0.407 165 E N 0.875 121.083 120.200 0.013 0.000 2.051 165 E HA -0.173 4.169 4.350 -0.013 0.000 0.192 165 E C 1.636 178.245 176.600 0.014 0.000 0.991 165 E CA 1.992 58.403 56.400 0.018 0.000 0.799 165 E CB -0.584 29.133 29.700 0.027 0.000 0.748 165 E HN 0.573 nan 8.360 nan 0.000 0.449 166 N N 0.055 118.767 118.700 0.019 0.000 2.166 166 N HA -0.130 4.603 4.740 -0.013 0.000 0.186 166 N C 1.671 177.170 175.510 -0.019 0.000 1.019 166 N CA 1.387 54.454 53.050 0.027 0.000 0.856 166 N CB -0.244 38.265 38.487 0.036 0.000 0.993 166 N HN 0.327 nan 8.380 nan 0.000 0.426 167 A N 1.233 124.030 122.820 -0.039 0.000 1.930 167 A HA -0.155 4.157 4.320 -0.013 0.000 0.217 167 A C 2.106 179.615 177.584 -0.125 0.000 1.175 167 A CA 1.527 53.514 52.037 -0.084 0.000 0.627 167 A CB -0.679 18.282 19.000 -0.066 0.000 0.815 167 A HN 0.311 nan 8.150 nan 0.000 0.443 168 N N -0.493 118.154 118.700 -0.088 0.000 2.142 168 N HA -0.118 4.615 4.740 -0.013 0.000 0.186 168 N C 1.538 176.908 175.510 -0.235 0.000 1.023 168 N CA 1.492 54.469 53.050 -0.121 0.000 0.852 168 N CB -0.243 38.240 38.487 -0.005 0.000 0.998 168 N HN 0.144 nan 8.380 nan 0.000 0.424 169 V N 0.339 120.159 119.914 -0.156 0.000 2.515 169 V HA -0.062 4.050 4.120 -0.013 0.000 0.250 169 V C 1.998 177.832 176.094 -0.434 0.000 1.058 169 V CA 1.157 63.327 62.300 -0.216 0.000 1.064 169 V CB -0.358 31.448 31.823 -0.029 0.000 0.675 169 V HN 0.356 nan 8.190 nan 0.000 0.461 170 L N 0.002 121.018 121.223 -0.345 0.000 2.083 170 L HA -0.128 4.204 4.340 -0.013 0.000 0.209 170 L C 2.738 179.424 176.870 -0.306 0.000 1.083 170 L CA 1.671 56.303 54.840 -0.346 0.000 0.752 170 L CB -0.739 41.214 42.059 -0.175 0.000 0.899 170 L HN 0.434 nan 8.230 nan 0.000 0.433 171 A N -0.448 122.131 122.820 -0.402 0.000 1.898 171 A HA -0.170 4.143 4.320 -0.013 0.000 0.216 171 A C 2.361 179.621 177.584 -0.541 0.000 1.181 171 A CA 1.151 52.879 52.037 -0.515 0.000 0.620 171 A CB -0.350 18.169 19.000 -0.802 0.000 0.819 171 A HN 0.231 nan 8.150 nan 0.000 0.442 172 R N -1.344 118.824 120.500 -0.554 0.000 2.073 172 R HA -0.153 4.180 4.340 -0.013 0.000 0.234 172 R C 2.115 178.249 176.300 -0.276 0.000 1.134 172 R CA 1.800 57.707 56.100 -0.321 0.000 0.952 172 R CB -1.169 28.995 30.300 -0.227 0.000 0.850 172 R HN 0.792 nan 8.270 nan 0.000 0.433 173 Y N 1.048 121.024 120.300 -0.540 0.000 2.181 173 Y HA -0.154 4.390 4.550 -0.010 0.000 0.288 173 Y C 2.125 177.859 175.900 -0.275 0.000 1.146 173 Y CA 1.389 59.165 58.100 -0.541 0.000 1.164 173 Y CB -0.485 37.296 38.460 -1.131 0.000 0.982 173 Y HN 0.033 nan 8.280 nan 0.000 0.515 174 A N -0.534 121.840 122.820 -0.743 0.000 1.930 174 A HA -0.139 4.173 4.320 -0.013 0.000 0.217 174 A C 2.511 179.890 177.584 -0.342 0.000 1.175 174 A CA 1.685 53.328 52.037 -0.658 0.000 0.627 174 A CB -1.350 17.427 19.000 -0.371 0.000 0.815 174 A HN 0.549 nan 8.150 nan 0.000 0.443 175 S N -0.309 115.254 115.700 -0.228 0.000 2.355 175 S HA -0.107 4.355 4.470 -0.013 0.000 0.222 175 S C 1.896 176.447 174.600 -0.083 0.000 1.031 175 S CA 1.431 59.577 58.200 -0.091 0.000 0.993 175 S CB -0.482 62.709 63.200 -0.014 0.000 0.859 175 S HN 0.487 nan 8.310 nan 0.000 0.453 176 I N 0.851 121.355 120.570 -0.109 0.000 2.315 176 I HA -0.184 3.978 4.170 -0.013 0.000 0.248 176 I C 2.554 178.635 176.117 -0.060 0.000 1.117 176 I CA 0.720 61.986 61.300 -0.057 0.000 1.404 176 I CB -0.486 37.498 38.000 -0.026 0.000 1.071 176 I HN 0.416 nan 8.210 nan 0.000 0.419 177 C N 0.406 119.619 119.300 -0.144 0.000 2.436 177 C HA -0.186 4.266 4.460 -0.013 0.000 0.277 177 C C 2.837 177.797 174.990 -0.049 0.000 1.241 177 C CA 0.936 59.889 59.018 -0.108 0.000 1.721 177 C CB -1.071 26.516 27.740 -0.254 0.000 2.043 177 C HN 0.512 nan 8.230 nan 0.000 0.472 178 Q N -0.198 119.565 119.800 -0.062 0.000 2.226 178 Q HA -0.189 4.144 4.340 -0.013 0.000 0.204 178 Q C 2.147 178.151 176.000 0.007 0.000 0.975 178 Q CA 0.978 56.780 55.803 -0.002 0.000 0.866 178 Q CB -0.244 28.508 28.738 0.022 0.000 0.915 178 Q HN 0.674 nan 8.270 nan 0.000 0.440 179 Q N 0.212 120.011 119.800 -0.003 0.000 2.436 179 Q HA -0.043 4.289 4.340 -0.013 0.000 0.209 179 Q C 0.226 176.232 176.000 0.010 0.000 0.965 179 Q CA 0.880 56.685 55.803 0.004 0.000 0.910 179 Q CB 0.125 28.866 28.738 0.004 0.000 0.980 179 Q HN 0.401 nan 8.270 nan 0.000 0.491 180 N N -1.129 117.582 118.700 0.017 0.000 2.282 180 N HA 0.224 4.957 4.740 -0.013 0.000 0.240 180 N C 0.244 175.778 175.510 0.039 0.000 1.182 180 N CA 0.425 53.492 53.050 0.029 0.000 0.874 180 N CB 1.349 39.860 38.487 0.039 0.000 1.126 180 N HN 0.176 nan 8.380 nan 0.000 0.516 181 G N 0.678 109.499 108.800 0.036 0.000 2.179 181 G HA2 -0.242 3.710 3.960 -0.013 0.000 0.257 181 G HA3 -0.242 3.710 3.960 -0.013 0.000 0.257 181 G C -0.247 174.693 174.900 0.067 0.000 1.010 181 G CA 0.006 45.135 45.100 0.048 0.000 0.736 181 G HN 0.237 nan 8.290 nan 0.000 0.513 182 I N 0.688 121.297 120.570 0.065 0.000 2.378 182 I HA 0.358 4.521 4.170 -0.013 0.000 0.291 182 I C 0.717 176.883 176.117 0.082 0.000 0.992 182 I CA -1.280 60.072 61.300 0.086 0.000 1.154 182 I CB 1.614 39.664 38.000 0.085 0.000 1.315 182 I HN -0.143 nan 8.210 nan 0.000 0.448 183 V N 9.382 129.377 119.914 0.135 0.000 2.455 183 V HA 0.203 4.316 4.120 -0.013 0.000 0.273 183 V C -1.915 174.258 176.094 0.132 0.000 1.045 183 V CA -1.110 61.258 62.300 0.114 0.000 0.976 183 V CB 1.068 32.955 31.823 0.106 0.000 0.993 183 V HN 0.569 nan 8.190 nan 0.000 0.475 184 P HA 0.389 nan 4.420 nan 0.000 0.292 184 P C -0.670 176.715 177.300 0.142 0.000 1.287 184 P CA -0.397 62.722 63.100 0.030 0.000 0.800 184 P CB 1.377 32.846 31.700 -0.384 0.000 0.945 185 I N 3.631 124.382 120.570 0.301 0.000 2.312 185 I HA 0.147 4.309 4.170 -0.013 0.000 0.291 185 I C 0.348 176.623 176.117 0.263 0.000 1.031 185 I CA -0.880 60.545 61.300 0.208 0.000 1.293 185 I CB 1.379 39.507 38.000 0.213 0.000 1.403 185 I HN 0.019 nan 8.210 nan 0.000 0.484 186 V N 6.948 126.950 119.914 0.148 0.000 2.389 186 V HA 0.116 4.229 4.120 -0.013 0.000 0.264 186 V C 0.401 176.530 176.094 0.058 0.000 1.049 186 V CA -0.253 62.120 62.300 0.122 0.000 0.932 186 V CB 0.924 32.735 31.823 -0.019 0.000 1.011 186 V HN 0.706 nan 8.190 nan 0.000 0.475 187 E N 8.371 128.623 120.200 0.086 0.000 2.256 187 E HA 0.353 4.696 4.350 -0.013 0.000 0.243 187 E C -2.601 174.031 176.600 0.053 0.000 0.925 187 E CA -1.917 54.518 56.400 0.058 0.000 0.748 187 E CB 1.730 31.469 29.700 0.065 0.000 1.206 187 E HN 0.454 nan 8.360 nan 0.000 0.428 188 P HA 0.192 nan 4.420 nan 0.000 0.220 188 P C -0.871 176.447 177.300 0.029 0.000 1.828 188 P CA -0.371 62.741 63.100 0.021 0.000 1.159 188 P CB 0.356 32.048 31.700 -0.014 0.000 1.758 189 E N 3.820 124.042 120.200 0.037 0.000 2.290 189 E HA 0.222 4.564 4.350 -0.013 0.000 0.277 189 E C -0.647 175.979 176.600 0.043 0.000 1.035 189 E CA -0.497 55.931 56.400 0.046 0.000 0.873 189 E CB 0.408 30.134 29.700 0.043 0.000 1.029 189 E HN 0.373 nan 8.360 nan 0.000 0.419 190 I N 6.587 127.190 120.570 0.054 0.000 2.306 190 I HA 0.151 4.314 4.170 -0.013 0.000 0.288 190 I C 0.035 176.198 176.117 0.076 0.000 1.036 190 I CA -0.672 60.658 61.300 0.049 0.000 1.221 190 I CB 0.715 38.740 38.000 0.043 0.000 1.385 190 I HN 0.501 nan 8.210 nan 0.000 0.472 191 L N 8.573 129.840 121.223 0.073 0.000 2.506 191 L HA 0.073 4.405 4.340 -0.013 0.000 0.281 191 L C -0.998 175.985 176.870 0.188 0.000 1.228 191 L CA -0.866 54.039 54.840 0.110 0.000 0.850 191 L CB 0.192 42.301 42.059 0.084 0.000 1.110 191 L HN 0.456 nan 8.230 nan 0.000 0.496 192 P HA 0.006 nan 4.420 nan 0.000 0.245 192 P C -0.290 177.233 177.300 0.371 0.000 1.206 192 P CA -0.020 63.272 63.100 0.319 0.000 0.781 192 P CB 0.074 31.955 31.700 0.302 0.000 0.994 193 D N 0.962 121.595 120.400 0.388 0.000 2.525 193 D HA 0.347 4.979 4.640 -0.013 0.000 0.235 193 D C 1.344 177.833 176.300 0.315 0.000 1.137 193 D CA 1.871 56.084 54.000 0.356 0.000 0.868 193 D CB -0.087 40.874 40.800 0.268 0.000 1.180 193 D HN 0.269 nan 8.370 nan 0.000 0.465 194 G N 1.755 110.686 108.800 0.219 0.000 2.408 194 G HA2 0.018 3.971 3.960 -0.013 0.000 0.682 194 G HA3 0.018 3.971 3.960 -0.013 0.000 0.682 194 G C -0.525 174.406 174.900 0.051 0.000 1.303 194 G CA -0.161 45.061 45.100 0.204 0.000 0.966 194 G HN 0.553 nan 8.290 nan 0.000 0.560 195 D N -0.810 119.623 120.400 0.055 0.000 2.462 195 D HA 0.065 4.697 4.640 -0.013 0.000 0.221 195 D C 0.862 177.126 176.300 -0.060 0.000 1.173 195 D CA 0.179 54.151 54.000 -0.046 0.000 0.831 195 D CB -0.584 40.212 40.800 -0.008 0.000 1.001 195 D HN 0.843 nan 8.370 nan 0.000 0.499 196 H N 0.586 119.670 119.070 0.022 0.000 2.757 196 H HA 0.245 4.793 4.556 -0.014 0.000 0.370 196 H C -0.049 175.299 175.328 0.033 0.000 1.172 196 H CA -0.001 56.061 56.048 0.024 0.000 1.426 196 H CB 0.496 30.272 29.762 0.024 0.000 1.438 196 H HN 0.057 nan 8.280 nan 0.000 0.612 197 D N 0.860 121.315 120.400 0.092 0.000 2.529 197 D HA 0.017 4.649 4.640 -0.013 0.000 0.273 197 D C 1.403 177.705 176.300 0.003 0.000 1.197 197 D CA -0.874 53.168 54.000 0.071 0.000 1.070 197 D CB 0.747 41.647 40.800 0.166 0.000 1.134 197 D HN 0.418 nan 8.370 nan 0.000 0.590 198 L N 0.007 121.097 121.223 -0.221 0.000 2.012 198 L HA -0.147 4.186 4.340 -0.013 0.000 0.210 198 L C 2.242 179.047 176.870 -0.108 0.000 1.073 198 L CA 2.313 56.921 54.840 -0.387 0.000 0.748 198 L CB -1.011 40.445 42.059 -1.004 0.000 0.891 198 L HN 0.682 nan 8.230 nan 0.000 0.431 199 K N -1.238 119.148 120.400 -0.025 0.000 2.147 199 K HA -0.231 4.082 4.320 -0.013 0.000 0.205 199 K C 2.232 178.885 176.600 0.088 0.000 1.049 199 K CA 1.383 57.696 56.287 0.043 0.000 0.936 199 K CB -0.438 32.095 32.500 0.056 0.000 0.722 199 K HN 0.126 nan 8.250 nan 0.000 0.446 200 R N 1.500 122.057 120.500 0.095 0.000 2.075 200 R HA -0.082 4.250 4.340 -0.013 0.000 0.232 200 R C 2.258 178.641 176.300 0.138 0.000 1.126 200 R CA 1.705 57.874 56.100 0.114 0.000 0.963 200 R CB -1.178 29.201 30.300 0.131 0.000 0.858 200 R HN 0.466 nan 8.270 nan 0.000 0.435 201 C N 0.329 119.726 119.300 0.161 0.000 2.425 201 C HA -0.033 4.419 4.460 -0.013 0.000 0.277 201 C C 2.640 177.686 174.990 0.093 0.000 1.280 201 C CA 1.239 60.332 59.018 0.124 0.000 1.744 201 C CB -0.895 26.947 27.740 0.170 0.000 1.989 201 C HN 0.673 nan 8.230 nan 0.000 0.491 202 Q N -1.376 118.478 119.800 0.089 0.000 2.050 202 Q HA -0.238 4.095 4.340 -0.013 0.000 0.202 202 Q C 2.086 178.151 176.000 0.107 0.000 0.980 202 Q CA 2.134 57.987 55.803 0.083 0.000 0.840 202 Q CB -0.496 28.285 28.738 0.072 0.000 0.898 202 Q HN 0.855 nan 8.270 nan 0.000 0.424 203 Y N 0.244 120.556 120.300 0.020 0.000 2.097 203 Y HA -0.262 4.280 4.550 -0.013 0.000 0.282 203 Y C 2.023 177.932 175.900 0.015 0.000 1.152 203 Y CA 1.787 59.899 58.100 0.020 0.000 1.136 203 Y CB -0.307 38.164 38.460 0.017 0.000 0.975 203 Y HN -0.049 nan 8.280 nan 0.000 0.498 204 V N -0.616 119.375 119.914 0.128 0.000 2.343 204 V HA -0.315 3.798 4.120 -0.013 0.000 0.247 204 V C 2.235 178.311 176.094 -0.030 0.000 1.051 204 V CA 2.383 64.700 62.300 0.027 0.000 1.036 204 V CB -1.099 30.749 31.823 0.042 0.000 0.654 204 V HN 0.483 nan 8.190 nan 0.000 0.451 205 T N -0.464 114.091 114.554 0.002 0.000 2.788 205 T HA -0.202 4.140 4.350 -0.013 0.000 0.268 205 T C 1.804 176.492 174.700 -0.019 0.000 1.044 205 T CA 1.629 63.733 62.100 0.008 0.000 1.139 205 T CB -0.207 68.686 68.868 0.041 0.000 0.867 205 T HN 0.591 nan 8.240 nan 0.000 0.454 206 E N 0.521 120.688 120.200 -0.054 0.000 2.072 206 E HA -0.104 4.238 4.350 -0.013 0.000 0.191 206 E C 2.389 178.924 176.600 -0.109 0.000 0.985 206 E CA 0.724 57.080 56.400 -0.075 0.000 0.801 206 E CB 0.062 29.701 29.700 -0.103 0.000 0.750 206 E HN 0.206 nan 8.360 nan 0.000 0.452 207 K N 0.475 120.759 120.400 -0.193 0.000 2.057 207 K HA -0.069 4.243 4.320 -0.013 0.000 0.206 207 K C 2.214 178.769 176.600 -0.075 0.000 1.050 207 K CA 0.634 56.820 56.287 -0.168 0.000 0.935 207 K CB -0.599 31.760 32.500 -0.235 0.000 0.715 207 K HN 0.055 nan 8.250 nan 0.000 0.439 208 V N 1.990 121.871 119.914 -0.055 0.000 2.295 208 V HA -0.197 3.915 4.120 -0.013 0.000 0.246 208 V C 2.440 178.524 176.094 -0.016 0.000 1.049 208 V CA 1.428 63.711 62.300 -0.028 0.000 1.024 208 V CB -0.438 31.375 31.823 -0.016 0.000 0.648 208 V HN 0.181 nan 8.190 nan 0.000 0.447 209 L N -0.040 121.188 121.223 0.009 0.000 2.093 209 L HA -0.118 4.214 4.340 -0.013 0.000 0.208 209 L C 2.712 179.660 176.870 0.130 0.000 1.085 209 L CA 1.404 56.288 54.840 0.072 0.000 0.755 209 L CB -0.806 41.317 42.059 0.107 0.000 0.904 209 L HN 0.370 nan 8.230 nan 0.000 0.435 210 A N 0.175 123.037 122.820 0.070 0.000 1.933 210 A HA -0.136 4.176 4.320 -0.013 0.000 0.218 210 A C 2.533 180.150 177.584 0.055 0.000 1.175 210 A CA 1.660 53.742 52.037 0.075 0.000 0.628 210 A CB -0.543 18.468 19.000 0.019 0.000 0.814 210 A HN 0.394 nan 8.150 nan 0.000 0.444 211 A N -0.631 122.196 122.820 0.011 0.000 1.898 211 A HA 0.051 4.363 4.320 -0.013 0.000 0.216 211 A C 2.213 179.772 177.584 -0.042 0.000 1.181 211 A CA 1.622 53.653 52.037 -0.010 0.000 0.620 211 A CB -0.851 18.138 19.000 -0.019 0.000 0.819 211 A HN 0.350 nan 8.150 nan 0.000 0.442 212 V N -1.458 118.403 119.914 -0.089 0.000 2.295 212 V HA -0.273 3.839 4.120 -0.013 0.000 0.246 212 V C 2.353 178.243 176.094 -0.339 0.000 1.049 212 V CA 1.982 64.142 62.300 -0.233 0.000 1.024 212 V CB -0.976 30.647 31.823 -0.333 0.000 0.648 212 V HN 0.668 nan 8.190 nan 0.000 0.447 213 Y N 0.071 120.353 120.300 -0.030 0.000 2.373 213 Y HA -0.091 4.451 4.550 -0.013 0.000 0.293 213 Y C 2.370 178.265 175.900 -0.009 0.000 1.129 213 Y CA 1.394 59.480 58.100 -0.023 0.000 1.226 213 Y CB -0.274 38.172 38.460 -0.023 0.000 1.000 213 Y HN 0.154 nan 8.280 nan 0.000 0.549 214 K N 0.890 121.339 120.400 0.082 0.000 2.057 214 K HA -0.067 4.245 4.320 -0.013 0.000 0.206 214 K C 2.153 178.772 176.600 0.032 0.000 1.050 214 K CA 1.419 57.739 56.287 0.056 0.000 0.935 214 K CB -0.641 31.882 32.500 0.037 0.000 0.715 214 K HN 0.144 nan 8.250 nan 0.000 0.439 215 A N 0.787 123.609 122.820 0.005 0.000 1.902 215 A HA -0.081 4.232 4.320 -0.013 0.000 0.217 215 A C 2.248 179.863 177.584 0.052 0.000 1.181 215 A CA 1.554 53.612 52.037 0.035 0.000 0.623 215 A CB -0.693 18.283 19.000 -0.039 0.000 0.818 215 A HN 0.320 nan 8.150 nan 0.000 0.443 216 L N -0.620 120.577 121.223 -0.043 0.000 2.083 216 L HA -0.155 4.177 4.340 -0.013 0.000 0.209 216 L C 2.925 179.820 176.870 0.041 0.000 1.083 216 L CA 1.506 56.327 54.840 -0.033 0.000 0.752 216 L CB -0.441 41.566 42.059 -0.086 0.000 0.899 216 L HN 0.542 nan 8.230 nan 0.000 0.433 217 S N -0.219 115.513 115.700 0.054 0.000 2.355 217 S HA -0.186 4.276 4.470 -0.013 0.000 0.222 217 S C 1.617 176.193 174.600 -0.040 0.000 1.031 217 S CA 1.416 59.647 58.200 0.051 0.000 0.993 217 S CB -0.159 63.081 63.200 0.066 0.000 0.859 217 S HN 0.375 nan 8.310 nan 0.000 0.453 218 D N 0.620 120.983 120.400 -0.060 0.000 2.182 218 D HA -0.083 4.550 4.640 -0.013 0.000 0.201 218 D C 1.354 177.356 176.300 -0.497 0.000 0.986 218 D CA 1.121 54.997 54.000 -0.206 0.000 0.847 218 D CB -0.452 40.276 40.800 -0.120 0.000 0.942 218 D HN 0.617 nan 8.370 nan 0.000 0.467 219 H N -0.251 118.626 119.070 -0.322 0.000 2.526 219 H HA 0.039 4.589 4.556 -0.011 0.000 0.274 219 H C -0.005 175.186 175.328 -0.229 0.000 0.999 219 H CA 0.197 56.060 56.048 -0.307 0.000 1.157 219 H CB 0.164 29.837 29.762 -0.149 0.000 1.407 219 H HN 0.282 nan 8.280 nan 0.000 0.568 220 H N -0.668 118.460 119.070 0.096 0.000 2.826 220 H HA -0.146 4.403 4.556 -0.012 0.000 0.306 220 H C 0.165 175.550 175.328 0.095 0.000 1.235 220 H CA 0.332 56.429 56.048 0.082 0.000 1.150 220 H CB -2.135 27.664 29.762 0.062 0.000 1.409 220 H HN 0.284 nan 8.280 nan 0.000 0.420 221 I N 0.755 121.419 120.570 0.157 0.000 2.441 221 I HA -0.040 4.122 4.170 -0.013 0.000 0.287 221 I C 1.187 177.414 176.117 0.183 0.000 1.049 221 I CA -0.454 60.923 61.300 0.129 0.000 1.381 221 I CB -0.010 38.016 38.000 0.044 0.000 1.409 221 I HN 0.132 nan 8.210 nan 0.000 0.523 222 Y N 6.786 127.115 120.300 0.048 0.000 2.616 222 Y HA 0.186 4.729 4.550 -0.012 0.000 0.350 222 Y C 0.931 176.860 175.900 0.049 0.000 1.119 222 Y CA -0.148 57.981 58.100 0.049 0.000 1.467 222 Y CB 0.298 38.781 38.460 0.037 0.000 1.287 222 Y HN 0.512 nan 8.280 nan 0.000 0.504 223 L N 3.049 124.196 121.223 -0.127 0.000 2.081 223 L HA -0.250 4.082 4.340 -0.013 0.000 0.212 223 L C 1.658 178.342 176.870 -0.310 0.000 1.080 223 L CA 1.660 56.418 54.840 -0.138 0.000 0.754 223 L CB -0.211 41.831 42.059 -0.027 0.000 0.893 223 L HN 0.508 nan 8.230 nan 0.000 0.433 224 E N 0.126 119.940 120.200 -0.643 0.000 2.265 224 E HA -0.112 4.231 4.350 -0.013 0.000 0.196 224 E C 1.725 178.060 176.600 -0.442 0.000 0.996 224 E CA 0.995 57.067 56.400 -0.547 0.000 0.832 224 E CB -0.218 29.129 29.700 -0.589 0.000 0.756 224 E HN 0.439 nan 8.360 nan 0.000 0.491 225 G N 0.580 109.061 108.800 -0.532 0.000 3.702 225 G HA2 0.137 4.089 3.960 -0.013 0.000 0.288 225 G HA3 0.137 4.089 3.960 -0.013 0.000 0.288 225 G C -0.034 174.842 174.900 -0.039 0.000 1.193 225 G CA 0.251 45.315 45.100 -0.059 0.000 0.952 225 G HN 0.220 nan 8.290 nan 0.000 0.544 226 T N -2.358 112.135 114.554 -0.102 0.000 2.865 226 T HA 0.769 5.112 4.350 -0.013 0.000 0.294 226 T C -0.871 173.775 174.700 -0.091 0.000 1.119 226 T CA -0.839 61.222 62.100 -0.065 0.000 1.007 226 T CB 2.282 71.125 68.868 -0.043 0.000 1.225 226 T HN -0.049 nan 8.240 nan 0.000 0.515 227 L N 0.735 121.915 121.223 -0.072 0.000 2.371 227 L HA 0.728 5.061 4.340 -0.013 0.000 0.262 227 L C -1.437 175.385 176.870 -0.080 0.000 1.006 227 L CA -1.334 53.439 54.840 -0.112 0.000 0.818 227 L CB 2.273 44.242 42.059 -0.149 0.000 1.354 227 L HN 0.640 nan 8.230 nan 0.000 0.415 228 L N 2.418 123.561 121.223 -0.133 0.000 2.333 228 L HA 0.450 4.782 4.340 -0.013 0.000 0.280 228 L C -0.521 176.243 176.870 -0.177 0.000 1.004 228 L CA -0.106 54.659 54.840 -0.125 0.000 0.820 228 L CB 1.318 43.294 42.059 -0.139 0.000 1.247 228 L HN 0.519 nan 8.230 nan 0.000 0.416 229 K N 7.429 127.770 120.400 -0.099 0.000 2.484 229 K HA 0.538 4.851 4.320 -0.013 0.000 0.226 229 K C -2.784 173.795 176.600 -0.036 0.000 1.031 229 K CA -1.537 54.705 56.287 -0.076 0.000 1.026 229 K CB 0.970 33.474 32.500 0.006 0.000 1.412 229 K HN 0.413 nan 8.250 nan 0.000 0.492 230 P HA 0.206 nan 4.420 nan 0.000 0.290 230 P C -1.256 176.153 177.300 0.182 0.000 1.302 230 P CA -0.784 62.334 63.100 0.030 0.000 0.893 230 P CB 1.077 32.767 31.700 -0.016 0.000 1.272 231 N N 0.609 119.420 118.700 0.184 0.000 2.513 231 N HA 0.176 4.908 4.740 -0.013 0.000 0.274 231 N C 0.185 175.868 175.510 0.288 0.000 1.189 231 N CA -0.273 52.908 53.050 0.219 0.000 0.975 231 N CB 0.432 39.007 38.487 0.146 0.000 1.157 231 N HN 0.391 nan 8.380 nan 0.000 0.465 232 M N 0.430 120.163 119.600 0.222 0.000 2.202 232 M HA 0.141 4.613 4.480 -0.013 0.000 0.316 232 M C -0.068 176.275 176.300 0.073 0.000 1.138 232 M CA -0.695 54.648 55.300 0.072 0.000 1.151 232 M CB 0.941 33.463 32.600 -0.130 0.000 1.422 232 M HN 0.209 nan 8.290 nan 0.000 0.471 233 V N 1.703 121.640 119.914 0.037 0.000 2.389 233 V HA 0.332 4.444 4.120 -0.013 0.000 0.264 233 V C 0.283 176.363 176.094 -0.024 0.000 1.049 233 V CA -0.160 62.157 62.300 0.029 0.000 0.932 233 V CB 0.204 32.042 31.823 0.026 0.000 1.011 233 V HN 0.999 nan 8.190 nan 0.000 0.475 234 T N 4.231 118.777 114.554 -0.013 0.000 2.864 234 T HA 0.656 4.999 4.350 -0.013 0.000 0.299 234 T C -3.038 171.609 174.700 -0.088 0.000 1.166 234 T CA -2.033 60.025 62.100 -0.071 0.000 1.007 234 T CB 2.684 71.541 68.868 -0.019 0.000 1.219 234 T HN 0.369 nan 8.240 nan 0.000 0.506 235 P HA 0.325 nan 4.420 nan 0.000 0.274 235 P C 0.589 177.722 177.300 -0.279 0.000 1.256 235 P CA -0.058 62.917 63.100 -0.208 0.000 0.795 235 P CB 0.116 31.756 31.700 -0.100 0.000 1.038 236 G N -0.395 107.994 108.800 -0.686 0.000 2.554 236 G HA2 -0.090 3.862 3.960 -0.013 0.000 0.238 236 G HA3 -0.090 3.862 3.960 -0.013 0.000 0.238 236 G C 1.062 175.793 174.900 -0.282 0.000 1.259 236 G CA -0.104 44.549 45.100 -0.746 0.000 0.843 236 G HN 0.735 nan 8.290 nan 0.000 0.582 237 H N 1.243 120.145 119.070 -0.280 0.000 2.518 237 H HA -0.022 4.529 4.556 -0.008 0.000 0.289 237 H C 1.881 177.013 175.328 -0.327 0.000 1.051 237 H CA 1.373 57.185 56.048 -0.392 0.000 1.280 237 H CB 0.246 29.493 29.762 -0.859 0.000 1.380 237 H HN 0.427 nan 8.280 nan 0.000 0.566 238 A N 0.104 122.811 122.820 -0.189 0.000 2.503 238 A HA 0.172 4.485 4.320 -0.013 0.000 0.263 238 A C 0.711 178.211 177.584 -0.140 0.000 1.258 238 A CA -0.225 51.722 52.037 -0.151 0.000 0.936 238 A CB -0.674 18.304 19.000 -0.037 0.000 1.070 238 A HN 0.400 nan 8.150 nan 0.000 0.522 239 C N 1.591 120.790 119.300 -0.167 0.000 2.653 239 C HA 0.348 4.801 4.460 -0.013 0.000 0.421 239 C C 2.389 177.323 174.990 -0.093 0.000 1.334 239 C CA 0.827 59.779 59.018 -0.111 0.000 1.885 239 C CB -0.137 27.547 27.740 -0.094 0.000 2.645 239 C HN 0.711 nan 8.230 nan 0.000 0.601 240 T N 2.057 116.569 114.554 -0.070 0.000 2.809 240 T HA -0.097 4.245 4.350 -0.013 0.000 0.260 240 T C 0.874 175.515 174.700 -0.097 0.000 1.039 240 T CA 0.771 62.823 62.100 -0.079 0.000 1.141 240 T CB -0.375 68.454 68.868 -0.064 0.000 0.869 240 T HN 0.869 nan 8.240 nan 0.000 0.437 241 Q N 1.780 121.523 119.800 -0.095 0.000 2.330 241 Q HA 0.119 4.452 4.340 -0.013 0.000 0.279 241 Q C -0.768 175.065 176.000 -0.278 0.000 1.024 241 Q CA -0.071 55.611 55.803 -0.203 0.000 0.900 241 Q CB 0.445 29.056 28.738 -0.211 0.000 1.221 241 Q HN 0.176 nan 8.270 nan 0.000 0.396 242 K N 3.224 123.390 120.400 -0.390 0.000 2.118 242 K HA 0.396 4.709 4.320 -0.013 0.000 0.254 242 K C -1.209 175.046 176.600 -0.575 0.000 0.961 242 K CA -0.404 55.694 56.287 -0.315 0.000 0.876 242 K CB 1.120 33.503 32.500 -0.195 0.000 1.077 242 K HN 0.525 nan 8.250 nan 0.000 0.440 243 Y N -1.036 119.200 120.300 -0.106 0.000 2.576 243 Y HA 0.255 4.797 4.550 -0.013 0.000 0.346 243 Y C 0.739 176.548 175.900 -0.152 0.000 1.018 243 Y CA -0.872 57.168 58.100 -0.100 0.000 1.050 243 Y CB 1.935 40.347 38.460 -0.079 0.000 1.280 243 Y HN 0.624 nan 8.280 nan 0.000 0.474 244 S N -0.567 115.150 115.700 0.029 0.000 2.707 244 S HA 0.238 4.701 4.470 -0.013 0.000 0.276 244 S C 0.475 175.017 174.600 -0.097 0.000 1.179 244 S CA -0.581 57.566 58.200 -0.088 0.000 0.992 244 S CB 0.632 63.825 63.200 -0.013 0.000 1.030 244 S HN 0.763 nan 8.310 nan 0.000 0.554 245 H N 0.501 119.598 119.070 0.045 0.000 2.457 245 H HA 0.016 4.564 4.556 -0.014 0.000 0.294 245 H C 1.578 176.924 175.328 0.030 0.000 1.064 245 H CA 1.637 57.705 56.048 0.033 0.000 1.330 245 H CB -0.162 29.618 29.762 0.029 0.000 1.395 245 H HN 0.680 nan 8.280 nan 0.000 0.541 246 E N 0.956 121.239 120.200 0.138 0.000 2.106 246 E HA -0.099 4.243 4.350 -0.013 0.000 0.192 246 E C 2.159 178.803 176.600 0.073 0.000 0.984 246 E CA 0.716 57.173 56.400 0.094 0.000 0.806 246 E CB -0.005 29.740 29.700 0.076 0.000 0.750 246 E HN 0.583 nan 8.360 nan 0.000 0.458 247 E N 0.062 120.306 120.200 0.074 0.000 2.107 247 E HA -0.082 4.261 4.350 -0.013 0.000 0.191 247 E C 2.063 178.680 176.600 0.027 0.000 0.982 247 E CA 0.645 57.088 56.400 0.073 0.000 0.809 247 E CB -0.072 29.714 29.700 0.144 0.000 0.756 247 E HN 0.257 nan 8.360 nan 0.000 0.459 248 I N 1.195 121.775 120.570 0.016 0.000 2.252 248 I HA -0.250 3.913 4.170 -0.013 0.000 0.245 248 I C 2.538 178.650 176.117 -0.008 0.000 1.102 248 I CA 0.855 62.140 61.300 -0.024 0.000 1.385 248 I CB -0.267 37.727 38.000 -0.009 0.000 1.064 248 I HN 0.085 nan 8.210 nan 0.000 0.414 249 A N 0.344 123.177 122.820 0.022 0.000 1.902 249 A HA -0.261 4.051 4.320 -0.013 0.000 0.217 249 A C 2.261 179.871 177.584 0.043 0.000 1.181 249 A CA 1.806 53.856 52.037 0.022 0.000 0.623 249 A CB -0.555 18.472 19.000 0.046 0.000 0.818 249 A HN 0.372 nan 8.150 nan 0.000 0.443 250 M N 0.346 119.974 119.600 0.048 0.000 2.086 250 M HA -0.025 4.448 4.480 -0.013 0.000 0.261 250 M C 2.133 178.465 176.300 0.054 0.000 1.067 250 M CA 1.814 57.147 55.300 0.056 0.000 1.116 250 M CB -0.667 31.964 32.600 0.052 0.000 1.348 250 M HN 0.359 nan 8.290 nan 0.000 0.407 251 A N -1.328 121.511 122.820 0.032 0.000 1.933 251 A HA -0.129 4.183 4.320 -0.013 0.000 0.218 251 A C 2.194 179.807 177.584 0.049 0.000 1.175 251 A CA 2.227 54.280 52.037 0.027 0.000 0.628 251 A CB -1.345 17.643 19.000 -0.021 0.000 0.814 251 A HN 0.572 nan 8.150 nan 0.000 0.444 252 T N -0.349 114.233 114.554 0.046 0.000 2.701 252 T HA -0.106 4.236 4.350 -0.013 0.000 0.263 252 T C 1.888 176.674 174.700 0.143 0.000 1.040 252 T CA 1.656 63.805 62.100 0.081 0.000 1.147 252 T CB -0.443 68.432 68.868 0.011 0.000 0.865 252 T HN 0.145 nan 8.240 nan 0.000 0.426 253 V N 1.613 121.617 119.914 0.150 0.000 2.427 253 V HA -0.166 3.947 4.120 -0.013 0.000 0.248 253 V C 2.750 178.962 176.094 0.197 0.000 1.051 253 V CA 1.860 64.289 62.300 0.216 0.000 1.048 253 V CB -1.128 30.809 31.823 0.191 0.000 0.666 253 V HN 0.538 nan 8.190 nan 0.000 0.456 254 T N 0.427 115.061 114.554 0.133 0.000 2.737 254 T HA -0.116 4.227 4.350 -0.013 0.000 0.265 254 T C 2.126 176.892 174.700 0.111 0.000 1.038 254 T CA 1.563 63.730 62.100 0.113 0.000 1.144 254 T CB -0.411 68.506 68.868 0.082 0.000 0.866 254 T HN 0.563 nan 8.240 nan 0.000 0.434 255 A N 1.398 124.276 122.820 0.096 0.000 1.883 255 A HA -0.047 4.266 4.320 -0.013 0.000 0.217 255 A C 2.312 179.940 177.584 0.073 0.000 1.186 255 A CA 1.374 53.456 52.037 0.074 0.000 0.624 255 A CB -0.938 18.102 19.000 0.067 0.000 0.822 255 A HN 0.477 nan 8.150 nan 0.000 0.444 256 L N -1.382 119.894 121.223 0.088 0.000 2.017 256 L HA -0.184 4.148 4.340 -0.013 0.000 0.208 256 L C 2.842 179.830 176.870 0.197 0.000 1.073 256 L CA 1.606 56.451 54.840 0.008 0.000 0.745 256 L CB -0.513 41.460 42.059 -0.143 0.000 0.894 256 L HN 0.330 nan 8.230 nan 0.000 0.432 257 R N -0.060 120.657 120.500 0.361 0.000 2.127 257 R HA -0.126 4.207 4.340 -0.013 0.000 0.238 257 R C 2.203 178.612 176.300 0.183 0.000 1.134 257 R CA 1.136 57.444 56.100 0.347 0.000 0.975 257 R CB -0.173 30.252 30.300 0.208 0.000 0.865 257 R HN 0.343 nan 8.270 nan 0.000 0.447 258 R N -0.634 119.939 120.500 0.121 0.000 2.313 258 R HA 0.009 4.342 4.340 -0.013 0.000 0.199 258 R C 1.304 177.632 176.300 0.047 0.000 0.958 258 R CA 1.391 57.533 56.100 0.070 0.000 1.047 258 R CB 0.442 30.773 30.300 0.052 0.000 0.955 258 R HN 0.337 nan 8.270 nan 0.000 0.481 259 T N -4.929 109.651 114.554 0.043 0.000 3.051 259 T HA 0.152 4.495 4.350 -0.013 0.000 0.254 259 T C 0.427 175.054 174.700 -0.122 0.000 0.916 259 T CA -0.303 61.798 62.100 0.003 0.000 0.894 259 T CB 0.308 69.195 68.868 0.032 0.000 1.251 259 T HN -0.170 nan 8.240 nan 0.000 0.517 260 V N 4.426 124.246 119.914 -0.158 0.000 2.368 260 V HA 0.414 4.527 4.120 -0.013 0.000 0.266 260 V C -2.539 173.497 176.094 -0.096 0.000 1.045 260 V CA -2.035 60.002 62.300 -0.437 0.000 0.899 260 V CB 0.607 32.053 31.823 -0.630 0.000 1.006 260 V HN 0.239 nan 8.190 nan 0.000 0.470 261 P HA 0.130 nan 4.420 nan 0.000 0.266 261 P C -2.036 175.352 177.300 0.146 0.000 1.195 261 P CA -1.025 62.036 63.100 -0.064 0.000 0.768 261 P CB 0.175 31.788 31.700 -0.146 0.000 0.838 262 P HA -0.212 nan 4.420 nan 0.000 0.218 262 P C 1.160 178.503 177.300 0.071 0.000 1.146 262 P CA 1.650 64.754 63.100 0.008 0.000 0.813 262 P CB -0.282 31.352 31.700 -0.111 0.000 0.778 263 A N -0.704 122.136 122.820 0.034 0.000 2.019 263 A HA -0.086 4.226 4.320 -0.013 0.000 0.219 263 A C 1.091 178.669 177.584 -0.010 0.000 1.164 263 A CA 0.780 52.816 52.037 -0.001 0.000 0.644 263 A CB -1.380 17.603 19.000 -0.029 0.000 0.805 263 A HN 0.048 nan 8.150 nan 0.000 0.449 264 V N 1.312 121.247 119.914 0.035 0.000 2.493 264 V HA -0.022 4.091 4.120 -0.013 0.000 0.292 264 V C 1.674 177.775 176.094 0.012 0.000 1.016 264 V CA 0.927 63.219 62.300 -0.013 0.000 1.097 264 V CB 0.492 32.259 31.823 -0.094 0.000 0.947 264 V HN 0.564 nan 8.190 nan 0.000 0.479 265 T N 3.701 118.184 114.554 -0.119 0.000 2.746 265 T HA 0.086 4.428 4.350 -0.013 0.000 0.267 265 T C 0.756 175.360 174.700 -0.161 0.000 1.039 265 T CA 1.457 63.418 62.100 -0.231 0.000 1.142 265 T CB -0.022 68.570 68.868 -0.460 0.000 0.866 265 T HN 0.970 nan 8.240 nan 0.000 0.444 266 G N -0.533 108.173 108.800 -0.157 0.000 2.673 266 G HA2 0.513 4.465 3.960 -0.013 0.000 0.292 266 G HA3 0.513 4.465 3.960 -0.013 0.000 0.292 266 G C -2.028 172.726 174.900 -0.244 0.000 1.450 266 G CA -0.629 44.380 45.100 -0.152 0.000 0.837 266 G HN 0.075 nan 8.290 nan 0.000 0.505 267 V N 1.302 121.036 119.914 -0.300 0.000 2.378 267 V HA 0.600 4.712 4.120 -0.013 0.000 0.288 267 V C 0.160 175.957 176.094 -0.495 0.000 1.016 267 V CA -0.456 61.549 62.300 -0.492 0.000 0.840 267 V CB 1.466 32.856 31.823 -0.721 0.000 0.994 267 V HN 1.044 nan 8.190 nan 0.000 0.431 268 T N 2.054 116.361 114.554 -0.411 0.000 2.947 268 T HA 0.584 4.926 4.350 -0.013 0.000 0.337 268 T C -0.406 174.192 174.700 -0.171 0.000 1.139 268 T CA -0.405 61.532 62.100 -0.272 0.000 0.992 268 T CB -0.244 68.498 68.868 -0.211 0.000 1.043 268 T HN 0.129 nan 8.240 nan 0.000 0.498 269 F N 3.103 123.083 119.950 0.050 0.000 2.563 269 F HA 0.342 4.859 4.527 -0.017 0.000 0.363 269 F C 0.809 176.785 175.800 0.293 0.000 1.123 269 F CA -1.128 56.966 58.000 0.157 0.000 1.307 269 F CB 0.273 39.400 39.000 0.213 0.000 1.115 269 F HN 0.543 nan 8.300 nan 0.000 0.592 270 L N 0.294 121.785 121.223 0.446 0.000 2.334 270 L HA 0.503 4.836 4.340 -0.013 0.000 0.277 270 L C 0.878 177.927 176.870 0.298 0.000 1.075 270 L CA -0.295 54.758 54.840 0.356 0.000 0.804 270 L CB 1.068 43.251 42.059 0.205 0.000 1.174 270 L HN 0.607 nan 8.230 nan 0.000 0.438 271 S N 0.662 116.419 115.700 0.095 0.000 2.461 271 S HA 0.088 4.551 4.470 -0.013 0.000 0.228 271 S C 1.454 176.020 174.600 -0.056 0.000 1.005 271 S CA 0.193 58.250 58.200 -0.239 0.000 0.942 271 S CB -1.076 61.748 63.200 -0.627 0.000 0.776 271 S HN 1.660 nan 8.310 nan 0.000 0.514 272 G N 1.310 110.123 108.800 0.022 0.000 2.422 272 G HA2 0.073 4.025 3.960 -0.013 0.000 0.301 272 G HA3 0.073 4.025 3.960 -0.013 0.000 0.301 272 G C 1.052 175.998 174.900 0.077 0.000 0.981 272 G CA 0.523 45.655 45.100 0.053 0.000 0.994 272 G HN 1.821 nan 8.290 nan 0.000 0.514 273 G N -2.071 106.752 108.800 0.039 0.000 2.195 273 G HA2 -0.247 3.706 3.960 -0.013 0.000 0.246 273 G HA3 -0.247 3.706 3.960 -0.013 0.000 0.246 273 G C 0.448 175.423 174.900 0.126 0.000 0.984 273 G CA 0.774 45.936 45.100 0.104 0.000 0.633 273 G HN 1.069 nan 8.290 nan 0.000 0.525 274 Q N 1.221 121.052 119.800 0.052 0.000 2.421 274 Q HA 0.494 4.826 4.340 -0.013 0.000 0.255 274 Q C 1.172 177.165 176.000 -0.012 0.000 1.013 274 Q CA 0.363 56.181 55.803 0.025 0.000 0.895 274 Q CB 0.857 29.576 28.738 -0.030 0.000 1.271 274 Q HN 0.702 nan 8.270 nan 0.000 0.460 275 S N 0.641 116.347 115.700 0.011 0.000 2.596 275 S HA 0.005 4.467 4.470 -0.013 0.000 0.260 275 S C 0.708 175.284 174.600 -0.040 0.000 1.336 275 S CA -0.442 57.760 58.200 0.004 0.000 0.993 275 S CB 0.753 63.970 63.200 0.029 0.000 0.923 275 S HN 0.665 nan 8.310 nan 0.000 0.567 276 E N 0.481 120.664 120.200 -0.028 0.000 2.058 276 E HA -0.208 4.134 4.350 -0.013 0.000 0.194 276 E C 1.877 178.454 176.600 -0.039 0.000 0.997 276 E CA 1.500 57.872 56.400 -0.047 0.000 0.801 276 E CB -0.198 29.497 29.700 -0.009 0.000 0.746 276 E HN 0.814 nan 8.360 nan 0.000 0.450 277 E N 1.215 121.418 120.200 0.005 0.000 2.072 277 E HA -0.205 4.137 4.350 -0.013 0.000 0.191 277 E C 1.876 178.496 176.600 0.033 0.000 0.985 277 E CA 1.306 57.731 56.400 0.042 0.000 0.801 277 E CB -0.005 29.735 29.700 0.066 0.000 0.750 277 E HN 0.282 nan 8.360 nan 0.000 0.452 278 E N -0.493 119.724 120.200 0.028 0.000 2.077 278 E HA -0.205 4.137 4.350 -0.013 0.000 0.193 278 E C 1.896 178.503 176.600 0.011 0.000 0.989 278 E CA 1.132 57.562 56.400 0.049 0.000 0.800 278 E CB -0.222 29.518 29.700 0.067 0.000 0.746 278 E HN 0.299 nan 8.360 nan 0.000 0.452 279 A N 0.405 123.192 122.820 -0.055 0.000 1.898 279 A HA -0.136 4.176 4.320 -0.013 0.000 0.216 279 A C 2.365 179.981 177.584 0.052 0.000 1.181 279 A CA 1.734 53.709 52.037 -0.104 0.000 0.620 279 A CB -0.482 18.226 19.000 -0.485 0.000 0.819 279 A HN 0.288 nan 8.150 nan 0.000 0.442 280 S N -0.147 115.556 115.700 0.006 0.000 2.355 280 S HA -0.064 4.398 4.470 -0.013 0.000 0.222 280 S C 1.819 176.421 174.600 0.003 0.000 1.031 280 S CA 1.345 59.501 58.200 -0.074 0.000 0.993 280 S CB -0.459 62.533 63.200 -0.347 0.000 0.859 280 S HN 0.537 nan 8.310 nan 0.000 0.453 281 I N 2.191 122.784 120.570 0.039 0.000 2.179 281 I HA -0.211 3.952 4.170 -0.013 0.000 0.242 281 I C 2.170 178.239 176.117 -0.080 0.000 1.088 281 I CA 0.943 62.222 61.300 -0.035 0.000 1.357 281 I CB -0.466 37.349 38.000 -0.308 0.000 1.051 281 I HN 0.242 nan 8.210 nan 0.000 0.409 282 N N 0.799 119.481 118.700 -0.030 0.000 2.120 282 N HA -0.169 4.564 4.740 -0.013 0.000 0.188 282 N C 1.831 177.334 175.510 -0.011 0.000 1.024 282 N CA 1.145 54.208 53.050 0.021 0.000 0.852 282 N CB -0.480 38.030 38.487 0.039 0.000 1.003 282 N HN 0.196 nan 8.380 nan 0.000 0.424 283 L N 2.057 123.289 121.223 0.015 0.000 2.079 283 L HA -0.089 4.243 4.340 -0.013 0.000 0.210 283 L C 1.799 178.703 176.870 0.057 0.000 1.081 283 L CA 1.631 56.490 54.840 0.032 0.000 0.752 283 L CB -1.009 41.124 42.059 0.124 0.000 0.896 283 L HN 0.237 nan 8.230 nan 0.000 0.433 284 N N -0.391 118.348 118.700 0.066 0.000 2.084 284 N HA -0.195 4.537 4.740 -0.013 0.000 0.190 284 N C 1.773 177.324 175.510 0.068 0.000 1.030 284 N CA 1.448 54.552 53.050 0.091 0.000 0.849 284 N CB 0.049 38.627 38.487 0.151 0.000 1.012 284 N HN 0.492 nan 8.380 nan 0.000 0.423 285 A N 1.457 124.306 122.820 0.047 0.000 1.902 285 A HA -0.065 4.248 4.320 -0.013 0.000 0.217 285 A C 2.314 179.931 177.584 0.055 0.000 1.181 285 A CA 0.813 52.882 52.037 0.053 0.000 0.623 285 A CB -0.612 18.432 19.000 0.073 0.000 0.818 285 A HN 0.361 nan 8.150 nan 0.000 0.443 286 I N 0.127 120.719 120.570 0.037 0.000 2.208 286 I HA -0.279 3.884 4.170 -0.013 0.000 0.245 286 I C 2.027 178.205 176.117 0.101 0.000 1.097 286 I CA 1.267 62.596 61.300 0.048 0.000 1.363 286 I CB -0.383 37.600 38.000 -0.028 0.000 1.051 286 I HN 0.362 nan 8.210 nan 0.000 0.413 287 N N 0.809 119.572 118.700 0.104 0.000 2.459 287 N HA -0.112 4.621 4.740 -0.013 0.000 0.181 287 N C 1.348 176.907 175.510 0.083 0.000 1.046 287 N CA 0.948 54.064 53.050 0.111 0.000 0.904 287 N CB 0.069 38.622 38.487 0.110 0.000 0.964 287 N HN 0.448 nan 8.380 nan 0.000 0.444 288 K N -0.023 120.419 120.400 0.071 0.000 2.374 288 K HA 0.117 4.429 4.320 -0.013 0.000 0.196 288 K C 0.406 177.038 176.600 0.053 0.000 1.023 288 K CA -0.263 56.058 56.287 0.056 0.000 1.103 288 K CB 0.471 33.000 32.500 0.049 0.000 0.848 288 K HN 0.014 nan 8.250 nan 0.000 0.528 289 C N 2.683 122.021 119.300 0.064 0.000 2.590 289 C HA 0.067 4.519 4.460 -0.013 0.000 0.411 289 C C -1.067 173.953 174.990 0.051 0.000 1.420 289 C CA -1.596 57.459 59.018 0.062 0.000 1.643 289 C CB 0.411 28.198 27.740 0.079 0.000 2.528 289 C HN 0.319 nan 8.230 nan 0.000 0.606 290 P HA -0.110 nan 4.420 nan 0.000 0.217 290 P C 0.202 177.515 177.300 0.021 0.000 1.148 290 P CA 1.151 64.268 63.100 0.028 0.000 0.828 290 P CB -0.069 31.646 31.700 0.026 0.000 0.783 291 L N -0.990 120.251 121.223 0.030 0.000 2.483 291 L HA 0.014 4.346 4.340 -0.013 0.000 0.275 291 L C 0.807 177.674 176.870 -0.005 0.000 1.220 291 L CA -0.876 53.975 54.840 0.019 0.000 0.833 291 L CB -0.277 41.807 42.059 0.042 0.000 1.102 291 L HN -0.079 nan 8.230 nan 0.000 0.490 292 L N 3.093 124.290 121.223 -0.042 0.000 2.410 292 L HA 0.137 4.469 4.340 -0.013 0.000 0.273 292 L C -0.373 176.383 176.870 -0.189 0.000 1.152 292 L CA 0.352 55.131 54.840 -0.102 0.000 0.855 292 L CB 0.087 42.076 42.059 -0.117 0.000 1.129 292 L HN 0.453 nan 8.230 nan 0.000 0.463 293 K N 7.043 127.299 120.400 -0.240 0.000 2.575 293 K HA 0.359 4.672 4.320 -0.013 0.000 0.236 293 K C -1.998 174.236 176.600 -0.610 0.000 0.976 293 K CA -1.299 54.721 56.287 -0.445 0.000 0.985 293 K CB 1.205 33.687 32.500 -0.030 0.000 1.198 293 K HN 0.449 nan 8.250 nan 0.000 0.464 294 P HA -0.074 nan 4.420 nan 0.000 0.247 294 P C -0.886 176.027 177.300 -0.644 0.000 1.225 294 P CA 0.312 62.920 63.100 -0.820 0.000 0.768 294 P CB 0.122 31.328 31.700 -0.824 0.000 1.020 295 W N -0.810 120.460 121.300 -0.049 0.000 3.033 295 W HA 0.666 5.320 4.660 -0.010 0.000 0.336 295 W C -0.641 175.841 176.519 -0.062 0.000 1.173 295 W CA -1.760 55.540 57.345 -0.076 0.000 1.185 295 W CB 0.963 30.358 29.460 -0.107 0.000 1.425 295 W HN -0.221 nan 8.180 nan 0.000 0.536 296 A N 2.499 125.432 122.820 0.187 0.000 2.511 296 A HA 0.460 4.772 4.320 -0.013 0.000 0.242 296 A C -0.568 177.081 177.584 0.109 0.000 1.069 296 A CA 0.110 52.204 52.037 0.095 0.000 0.763 296 A CB 0.188 19.182 19.000 -0.009 0.000 1.001 296 A HN 0.640 nan 8.150 nan 0.000 0.498 297 L N 3.381 124.688 121.223 0.141 0.000 2.366 297 L HA 0.428 4.760 4.340 -0.013 0.000 0.266 297 L C 0.515 177.495 176.870 0.185 0.000 1.010 297 L CA -0.169 54.788 54.840 0.194 0.000 0.879 297 L CB 1.273 43.549 42.059 0.362 0.000 1.228 297 L HN 0.934 nan 8.230 nan 0.000 0.439 298 T N 1.627 116.229 114.554 0.080 0.000 2.551 298 T HA 0.675 5.018 4.350 -0.013 0.000 0.249 298 T C -1.115 173.632 174.700 0.078 0.000 0.851 298 T CA -0.321 61.811 62.100 0.054 0.000 1.149 298 T CB 1.053 69.811 68.868 -0.184 0.000 1.456 298 T HN 0.210 nan 8.240 nan 0.000 0.514 299 F N -0.116 119.714 119.950 -0.201 0.000 2.598 299 F HA 0.849 5.366 4.527 -0.017 0.000 0.327 299 F C -0.098 175.535 175.800 -0.279 0.000 1.057 299 F CA -1.158 56.589 58.000 -0.422 0.000 0.957 299 F CB 1.814 40.139 39.000 -1.125 0.000 1.278 299 F HN 0.372 nan 8.300 nan 0.000 0.484 300 S N 1.650 117.346 115.700 -0.007 0.000 2.440 300 S HA 0.395 4.858 4.470 -0.013 0.000 0.142 300 S C -1.883 172.946 174.600 0.381 0.000 1.578 300 S CA -0.404 57.862 58.200 0.109 0.000 1.260 300 S CB -0.620 62.621 63.200 0.069 0.000 1.407 300 S HN 0.510 nan 8.310 nan 0.000 0.392 301 Y N 0.946 121.442 120.300 0.326 0.000 2.310 301 Y HA 0.636 5.181 4.550 -0.008 0.000 0.326 301 Y C 1.291 177.285 175.900 0.156 0.000 1.151 301 Y CA -0.540 57.688 58.100 0.214 0.000 1.195 301 Y CB 1.276 39.836 38.460 0.166 0.000 1.210 301 Y HN 0.480 nan 8.280 nan 0.000 0.483 302 G N 2.424 111.379 108.800 0.259 0.000 2.687 302 G HA2 0.017 3.969 3.960 -0.013 0.000 0.222 302 G HA3 0.017 3.969 3.960 -0.013 0.000 0.222 302 G C 1.397 176.369 174.900 0.120 0.000 1.445 302 G CA -0.185 45.008 45.100 0.154 0.000 0.836 302 G HN 0.532 nan 8.290 nan 0.000 0.598 303 R N 0.741 121.281 120.500 0.067 0.000 2.091 303 R HA 0.007 4.339 4.340 -0.013 0.000 0.238 303 R C 2.738 179.053 176.300 0.026 0.000 1.136 303 R CA 1.297 57.419 56.100 0.036 0.000 0.959 303 R CB -0.374 29.925 30.300 -0.001 0.000 0.856 303 R HN 0.333 nan 8.270 nan 0.000 0.437 304 A N 0.360 123.160 122.820 -0.034 0.000 2.216 304 A HA -0.038 4.274 4.320 -0.013 0.000 0.214 304 A C 1.791 179.412 177.584 0.062 0.000 1.160 304 A CA 0.963 52.947 52.037 -0.089 0.000 0.725 304 A CB -0.139 18.573 19.000 -0.480 0.000 0.784 304 A HN 0.220 nan 8.150 nan 0.000 0.472 305 L N -2.284 119.032 121.223 0.154 0.000 2.701 305 L HA 0.099 4.431 4.340 -0.013 0.000 0.238 305 L C 2.050 179.055 176.870 0.225 0.000 1.106 305 L CA 0.312 55.280 54.840 0.213 0.000 0.898 305 L CB 0.176 42.419 42.059 0.308 0.000 1.188 305 L HN 0.394 nan 8.230 nan 0.000 0.508 306 Q N -0.702 119.195 119.800 0.161 0.000 2.316 306 Q HA 0.212 4.545 4.340 -0.013 0.000 0.235 306 Q C 2.197 178.290 176.000 0.156 0.000 0.863 306 Q CA 0.537 56.442 55.803 0.171 0.000 0.939 306 Q CB 0.559 29.411 28.738 0.190 0.000 1.108 306 Q HN 0.383 nan 8.270 nan 0.000 0.522 307 A N 1.446 124.330 122.820 0.107 0.000 1.863 307 A HA -0.309 4.003 4.320 -0.013 0.000 0.218 307 A C 2.229 179.870 177.584 0.095 0.000 1.233 307 A CA 2.437 54.522 52.037 0.080 0.000 0.655 307 A CB -0.992 18.040 19.000 0.053 0.000 0.839 307 A HN 0.288 nan 8.150 nan 0.000 0.454 308 S N -0.426 115.332 115.700 0.097 0.000 2.382 308 S HA -0.004 4.459 4.470 -0.013 0.000 0.228 308 S C 2.275 176.958 174.600 0.138 0.000 1.027 308 S CA 1.262 59.523 58.200 0.101 0.000 0.991 308 S CB -0.571 62.682 63.200 0.087 0.000 0.823 308 S HN 0.867 nan 8.310 nan 0.000 0.469 309 A N 1.634 124.560 122.820 0.176 0.000 1.858 309 A HA -0.043 4.269 4.320 -0.013 0.000 0.216 309 A C 2.132 179.888 177.584 0.288 0.000 1.190 309 A CA 1.259 53.431 52.037 0.225 0.000 0.617 309 A CB -0.872 18.266 19.000 0.230 0.000 0.827 309 A HN 0.439 nan 8.150 nan 0.000 0.443 310 L N -0.612 120.770 121.223 0.265 0.000 2.043 310 L HA -0.246 4.087 4.340 -0.013 0.000 0.212 310 L C 2.707 179.683 176.870 0.176 0.000 1.075 310 L CA 2.116 57.087 54.840 0.218 0.000 0.752 310 L CB -0.336 41.760 42.059 0.061 0.000 0.891 310 L HN 0.511 nan 8.230 nan 0.000 0.432 311 K N -0.012 120.461 120.400 0.122 0.000 2.097 311 K HA -0.145 4.167 4.320 -0.013 0.000 0.205 311 K C 2.027 178.687 176.600 0.100 0.000 1.050 311 K CA 1.180 57.512 56.287 0.076 0.000 0.938 311 K CB -0.022 32.514 32.500 0.059 0.000 0.718 311 K HN 0.279 nan 8.250 nan 0.000 0.442 312 A N 0.240 123.152 122.820 0.153 0.000 2.014 312 A HA -0.130 4.183 4.320 -0.013 0.000 0.218 312 A C 1.746 179.474 177.584 0.241 0.000 1.163 312 A CA 0.886 53.022 52.037 0.164 0.000 0.652 312 A CB -0.660 18.437 19.000 0.162 0.000 0.808 312 A HN 0.690 nan 8.150 nan 0.000 0.449 313 W N 0.133 121.483 121.300 0.082 0.000 2.452 313 W HA 0.222 4.856 4.660 -0.045 0.000 0.313 313 W C 1.613 178.172 176.519 0.066 0.000 1.176 313 W CA 1.621 59.030 57.345 0.107 0.000 1.350 313 W CB -0.653 28.901 29.460 0.156 0.000 1.148 313 W HN 0.653 nan 8.180 nan 0.000 0.498 314 G N 0.022 108.710 108.800 -0.186 0.000 2.180 314 G HA2 -0.128 3.824 3.960 -0.013 0.000 0.263 314 G HA3 -0.128 3.824 3.960 -0.013 0.000 0.263 314 G C 1.348 175.783 174.900 -0.775 0.000 0.989 314 G CA 1.336 46.201 45.100 -0.392 0.000 0.692 314 G HN 1.608 nan 8.290 nan 0.000 0.526 315 G N -1.618 106.113 108.800 -1.782 0.000 2.179 315 G HA2 -0.256 3.696 3.960 -0.013 0.000 0.260 315 G HA3 -0.256 3.696 3.960 -0.013 0.000 0.260 315 G C 0.387 174.857 174.900 -0.717 0.000 0.977 315 G CA 0.941 45.046 45.100 -1.658 0.000 0.641 315 G HN 1.028 nan 8.290 nan 0.000 0.533 316 K N 0.969 121.091 120.400 -0.463 0.000 2.276 316 K HA 0.383 4.696 4.320 -0.013 0.000 0.285 316 K C 1.288 178.015 176.600 0.212 0.000 1.062 316 K CA -0.350 55.892 56.287 -0.075 0.000 0.918 316 K CB 1.383 33.863 32.500 -0.035 0.000 1.055 316 K HN 0.357 nan 8.250 nan 0.000 0.477 317 K N 1.673 122.151 120.400 0.130 0.000 2.103 317 K HA -0.187 4.125 4.320 -0.013 0.000 0.207 317 K C 1.473 178.228 176.600 0.259 0.000 1.048 317 K CA 1.440 57.830 56.287 0.173 0.000 0.930 317 K CB 0.226 32.690 32.500 -0.061 0.000 0.716 317 K HN 0.585 nan 8.250 nan 0.000 0.444 318 E N 0.975 121.272 120.200 0.162 0.000 2.409 318 E HA -0.169 4.173 4.350 -0.013 0.000 0.198 318 E C 0.241 176.943 176.600 0.170 0.000 1.024 318 E CA 1.083 57.568 56.400 0.140 0.000 0.861 318 E CB -0.301 29.450 29.700 0.085 0.000 0.788 318 E HN 0.290 nan 8.360 nan 0.000 0.521 319 N N 0.637 119.481 118.700 0.239 0.000 2.327 319 N HA 0.094 4.826 4.740 -0.013 0.000 0.231 319 N C 0.960 176.649 175.510 0.299 0.000 1.130 319 N CA -0.165 53.034 53.050 0.247 0.000 0.845 319 N CB 0.438 39.073 38.487 0.248 0.000 1.073 319 N HN 0.045 nan 8.380 nan 0.000 0.496 320 L N 0.815 122.208 121.223 0.284 0.000 1.955 320 L HA -0.138 4.195 4.340 -0.013 0.000 0.213 320 L C 1.801 178.738 176.870 0.112 0.000 1.072 320 L CA 1.906 56.864 54.840 0.197 0.000 0.755 320 L CB -0.226 41.943 42.059 0.183 0.000 0.888 320 L HN -0.017 nan 8.230 nan 0.000 0.432 321 K N 0.081 120.543 120.400 0.103 0.000 2.113 321 K HA -0.147 4.166 4.320 -0.013 0.000 0.208 321 K C 2.093 178.744 176.600 0.085 0.000 1.047 321 K CA 1.544 57.876 56.287 0.076 0.000 0.928 321 K CB -0.968 31.574 32.500 0.069 0.000 0.716 321 K HN 0.549 nan 8.250 nan 0.000 0.446 322 A N 1.354 124.239 122.820 0.108 0.000 1.877 322 A HA -0.067 4.245 4.320 -0.013 0.000 0.216 322 A C 2.456 180.114 177.584 0.125 0.000 1.186 322 A CA 2.091 54.193 52.037 0.109 0.000 0.620 322 A CB -0.639 18.432 19.000 0.118 0.000 0.822 322 A HN 0.307 nan 8.150 nan 0.000 0.443 323 A N -0.576 122.339 122.820 0.159 0.000 1.858 323 A HA -0.227 4.086 4.320 -0.013 0.000 0.216 323 A C 2.130 179.792 177.584 0.130 0.000 1.190 323 A CA 1.686 53.828 52.037 0.175 0.000 0.617 323 A CB -0.728 18.404 19.000 0.221 0.000 0.827 323 A HN 0.640 nan 8.150 nan 0.000 0.443 324 Q N -1.069 118.782 119.800 0.085 0.000 2.135 324 Q HA -0.260 4.073 4.340 -0.013 0.000 0.204 324 Q C 2.075 178.148 176.000 0.122 0.000 0.981 324 Q CA 1.654 57.517 55.803 0.098 0.000 0.856 324 Q CB -0.208 28.558 28.738 0.046 0.000 0.902 324 Q HN 0.732 nan 8.270 nan 0.000 0.425 325 E N 1.085 121.336 120.200 0.085 0.000 2.085 325 E HA -0.210 4.132 4.350 -0.013 0.000 0.194 325 E C 1.735 178.370 176.600 0.058 0.000 0.994 325 E CA 1.281 57.716 56.400 0.058 0.000 0.801 325 E CB 0.050 29.783 29.700 0.054 0.000 0.743 325 E HN 0.229 nan 8.360 nan 0.000 0.453 326 E N -0.547 119.709 120.200 0.092 0.000 2.072 326 E HA -0.184 4.158 4.350 -0.013 0.000 0.191 326 E C 1.974 178.637 176.600 0.105 0.000 0.985 326 E CA 1.062 57.517 56.400 0.093 0.000 0.801 326 E CB -0.661 29.109 29.700 0.117 0.000 0.750 326 E HN 0.448 nan 8.360 nan 0.000 0.452 327 Y N 1.788 122.096 120.300 0.014 0.000 2.145 327 Y HA -0.206 4.338 4.550 -0.010 0.000 0.286 327 Y C 2.248 178.138 175.900 -0.017 0.000 1.145 327 Y CA 1.064 59.161 58.100 -0.006 0.000 1.148 327 Y CB -0.582 37.859 38.460 -0.032 0.000 0.981 327 Y HN -0.199 nan 8.280 nan 0.000 0.507 328 V N 1.204 120.962 119.914 -0.260 0.000 2.324 328 V HA -0.362 3.750 4.120 -0.013 0.000 0.250 328 V C 2.339 178.293 176.094 -0.234 0.000 1.060 328 V CA 2.447 64.549 62.300 -0.331 0.000 1.042 328 V CB -0.692 31.052 31.823 -0.133 0.000 0.650 328 V HN 0.373 nan 8.190 nan 0.000 0.450 329 K N -0.416 119.911 120.400 -0.121 0.000 2.063 329 K HA -0.167 4.145 4.320 -0.013 0.000 0.208 329 K C 2.398 178.927 176.600 -0.118 0.000 1.048 329 K CA 1.234 57.475 56.287 -0.078 0.000 0.928 329 K CB -0.246 32.243 32.500 -0.018 0.000 0.713 329 K HN 0.265 nan 8.250 nan 0.000 0.442 330 R N 0.410 120.830 120.500 -0.133 0.000 2.115 330 R HA 0.018 4.351 4.340 -0.013 0.000 0.226 330 R C 2.187 178.322 176.300 -0.275 0.000 1.100 330 R CA 1.259 57.263 56.100 -0.160 0.000 0.980 330 R CB -0.910 29.354 30.300 -0.060 0.000 0.875 330 R HN 0.241 nan 8.270 nan 0.000 0.445 331 A N 1.035 123.650 122.820 -0.343 0.000 1.898 331 A HA -0.053 4.259 4.320 -0.013 0.000 0.216 331 A C 2.343 179.779 177.584 -0.247 0.000 1.181 331 A CA 0.954 52.783 52.037 -0.346 0.000 0.620 331 A CB -0.498 18.210 19.000 -0.486 0.000 0.819 331 A HN 0.177 nan 8.150 nan 0.000 0.442 332 L N -0.802 120.298 121.223 -0.205 0.000 2.056 332 L HA -0.182 4.150 4.340 -0.013 0.000 0.207 332 L C 3.124 179.910 176.870 -0.140 0.000 1.078 332 L CA 1.049 55.815 54.840 -0.123 0.000 0.749 332 L CB -0.582 41.430 42.059 -0.079 0.000 0.901 332 L HN 0.441 nan 8.230 nan 0.000 0.433 333 A N 0.266 122.952 122.820 -0.222 0.000 1.877 333 A HA -0.212 4.101 4.320 -0.013 0.000 0.216 333 A C 2.053 179.296 177.584 -0.570 0.000 1.186 333 A CA 1.895 53.669 52.037 -0.437 0.000 0.620 333 A CB -0.582 18.054 19.000 -0.606 0.000 0.822 333 A HN 0.445 nan 8.150 nan 0.000 0.443 334 N N -0.175 118.206 118.700 -0.533 0.000 2.309 334 N HA -0.105 4.628 4.740 -0.013 0.000 0.182 334 N C 1.971 177.338 175.510 -0.238 0.000 1.018 334 N CA 1.317 54.008 53.050 -0.599 0.000 0.876 334 N CB -0.296 37.414 38.487 -1.295 0.000 0.972 334 N HN 0.504 nan 8.380 nan 0.000 0.434 335 S N 0.868 116.507 115.700 -0.101 0.000 2.382 335 S HA 0.034 4.496 4.470 -0.013 0.000 0.228 335 S C 1.979 176.613 174.600 0.057 0.000 1.027 335 S CA 0.599 58.854 58.200 0.092 0.000 0.991 335 S CB -0.066 63.164 63.200 0.051 0.000 0.823 335 S HN 0.213 nan 8.310 nan 0.000 0.469 336 L N 0.833 122.062 121.223 0.010 0.000 2.109 336 L HA 0.063 4.396 4.340 -0.013 0.000 0.207 336 L C 2.970 179.890 176.870 0.084 0.000 1.086 336 L CA 0.960 55.840 54.840 0.066 0.000 0.760 336 L CB -0.701 41.437 42.059 0.131 0.000 0.910 336 L HN 0.397 nan 8.230 nan 0.000 0.437 337 A N 0.306 123.136 122.820 0.016 0.000 1.902 337 A HA -0.266 4.047 4.320 -0.013 0.000 0.217 337 A C 2.315 179.952 177.584 0.089 0.000 1.181 337 A CA 1.726 53.791 52.037 0.047 0.000 0.623 337 A CB -1.199 17.748 19.000 -0.088 0.000 0.818 337 A HN 0.704 nan 8.150 nan 0.000 0.443 338 C N -1.430 117.939 119.300 0.115 0.000 2.525 338 C HA 0.230 4.683 4.460 -0.013 0.000 0.279 338 C C 1.551 176.604 174.990 0.104 0.000 1.437 338 C CA 0.521 59.626 59.018 0.143 0.000 1.704 338 C CB -1.801 26.050 27.740 0.184 0.000 1.672 338 C HN 0.620 nan 8.230 nan 0.000 0.582 339 Q N -0.027 119.827 119.800 0.091 0.000 2.164 339 Q HA 0.272 4.605 4.340 -0.013 0.000 0.226 339 Q C 1.447 177.490 176.000 0.073 0.000 0.813 339 Q CA 0.424 56.270 55.803 0.073 0.000 0.978 339 Q CB 0.867 29.642 28.738 0.062 0.000 1.149 339 Q HN 0.712 nan 8.270 nan 0.000 0.489 340 G N 2.281 111.132 108.800 0.086 0.000 2.198 340 G HA2 -0.312 3.640 3.960 -0.013 0.000 0.260 340 G HA3 -0.312 3.640 3.960 -0.013 0.000 0.260 340 G C 0.357 175.303 174.900 0.076 0.000 1.025 340 G CA 0.631 45.780 45.100 0.081 0.000 0.769 340 G HN 0.262 nan 8.290 nan 0.000 0.507 341 K N -0.886 119.570 120.400 0.094 0.000 2.537 341 K HA 0.249 4.562 4.320 -0.013 0.000 0.206 341 K C -0.091 176.583 176.600 0.124 0.000 1.041 341 K CA -0.612 55.724 56.287 0.082 0.000 1.090 341 K CB 0.767 33.306 32.500 0.066 0.000 0.833 341 K HN 0.355 nan 8.250 nan 0.000 0.493 342 Y N 1.093 121.389 120.300 -0.007 0.000 2.320 342 Y HA 0.244 4.788 4.550 -0.009 0.000 0.334 342 Y C -0.592 175.293 175.900 -0.025 0.000 1.055 342 Y CA -0.174 57.915 58.100 -0.019 0.000 1.143 342 Y CB 1.410 39.855 38.460 -0.027 0.000 1.193 342 Y HN -0.157 nan 8.280 nan 0.000 0.477 343 T N 8.579 122.724 114.554 -0.683 0.000 3.089 343 T HA 0.248 4.590 4.350 -0.013 0.000 0.340 343 T C -2.756 171.523 174.700 -0.701 0.000 1.008 343 T CA -1.042 60.714 62.100 -0.574 0.000 1.096 343 T CB 0.782 69.500 68.868 -0.249 0.000 1.024 343 T HN 0.489 nan 8.240 nan 0.000 0.477 344 P HA 0.231 nan 4.420 nan 0.000 0.269 344 P C 0.440 177.611 177.300 -0.216 0.000 1.215 344 P CA -0.060 62.769 63.100 -0.453 0.000 0.780 344 P CB 1.492 33.036 31.700 -0.261 0.000 0.898 345 S N 0.519 116.150 115.700 -0.114 0.000 2.655 345 S HA 0.363 4.825 4.470 -0.013 0.000 0.231 345 S C 1.179 175.756 174.600 -0.038 0.000 1.044 345 S CA 0.892 59.051 58.200 -0.069 0.000 0.910 345 S CB -0.325 62.848 63.200 -0.045 0.000 0.833 345 S HN 0.781 nan 8.310 nan 0.000 0.581 346 G N 0.589 109.378 108.800 -0.018 0.000 4.106 346 G HA2 0.009 3.961 3.960 -0.013 0.000 0.220 346 G HA3 0.009 3.961 3.960 -0.013 0.000 0.220 346 G C 0.348 175.254 174.900 0.010 0.000 0.853 346 G CA 0.272 45.370 45.100 -0.003 0.000 0.920 346 G HN 0.506 nan 8.290 nan 0.000 0.715 347 Q N 0.583 120.392 119.800 0.015 0.000 2.319 347 Q HA 0.626 4.959 4.340 -0.013 0.000 0.202 347 Q C 2.350 178.370 176.000 0.033 0.000 0.896 347 Q CA 0.670 56.487 55.803 0.022 0.000 0.942 347 Q CB 0.490 29.240 28.738 0.020 0.000 1.083 347 Q HN 0.397 nan 8.270 nan 0.000 0.510 348 A N 2.163 125.009 122.820 0.043 0.000 1.881 348 A HA 0.117 4.429 4.320 -0.013 0.000 0.219 348 A C 1.325 178.934 177.584 0.042 0.000 1.215 348 A CA 1.706 53.774 52.037 0.051 0.000 0.648 348 A CB -1.071 17.967 19.000 0.064 0.000 0.832 348 A HN 0.646 nan 8.150 nan 0.000 0.455 349 G N -4.571 104.251 108.800 0.037 0.000 2.576 349 G HA2 0.397 4.349 3.960 -0.013 0.000 0.686 349 G HA3 0.397 4.349 3.960 -0.013 0.000 0.686 349 G C 0.522 175.442 174.900 0.033 0.000 1.242 349 G CA 0.289 45.409 45.100 0.034 0.000 0.819 349 G HN 1.478 nan 8.290 nan 0.000 0.655 350 A N 0.295 123.132 122.820 0.029 0.000 2.076 350 A HA 0.262 4.575 4.320 -0.013 0.000 0.220 350 A C 2.774 180.376 177.584 0.031 0.000 1.160 350 A CA 3.002 55.055 52.037 0.027 0.000 0.653 350 A CB -0.533 18.481 19.000 0.023 0.000 0.801 350 A HN 2.437 nan 8.150 nan 0.000 0.455 351 A N -0.681 122.160 122.820 0.034 0.000 2.066 351 A HA 0.340 4.653 4.320 -0.013 0.000 0.218 351 A C 2.158 179.765 177.584 0.039 0.000 1.157 351 A CA 1.428 53.487 52.037 0.038 0.000 0.670 351 A CB -0.520 18.507 19.000 0.045 0.000 0.804 351 A HN 1.023 nan 8.150 nan 0.000 0.453 352 A N -1.282 121.562 122.820 0.038 0.000 2.251 352 A HA 0.293 4.605 4.320 -0.013 0.000 0.209 352 A C 1.895 179.500 177.584 0.034 0.000 1.187 352 A CA 1.184 53.242 52.037 0.035 0.000 0.823 352 A CB -0.298 18.726 19.000 0.039 0.000 0.846 352 A HN 0.438 nan 8.150 nan 0.000 0.486 353 S N -0.568 115.153 115.700 0.035 0.000 2.540 353 S HA 0.143 4.605 4.470 -0.013 0.000 0.222 353 S C 0.314 174.936 174.600 0.037 0.000 1.008 353 S CA -0.340 57.882 58.200 0.036 0.000 0.939 353 S CB -0.050 63.170 63.200 0.034 0.000 0.865 353 S HN 0.613 nan 8.310 nan 0.000 0.499 354 E N 2.034 122.256 120.200 0.037 0.000 2.354 354 E HA 0.153 4.496 4.350 -0.013 0.000 0.269 354 E C -0.472 176.161 176.600 0.054 0.000 1.036 354 E CA -0.160 56.265 56.400 0.042 0.000 0.876 354 E CB 1.019 30.742 29.700 0.038 0.000 1.009 354 E HN 0.180 nan 8.360 nan 0.000 0.416 355 S N 3.051 118.795 115.700 0.074 0.000 2.481 355 S HA 0.055 4.518 4.470 -0.013 0.000 0.282 355 S C 0.593 175.264 174.600 0.118 0.000 1.243 355 S CA -0.428 57.841 58.200 0.115 0.000 1.078 355 S CB 0.039 63.338 63.200 0.165 0.000 0.916 355 S HN 0.435 nan 8.310 nan 0.000 0.495 356 L N 5.698 126.984 121.223 0.105 0.000 2.688 356 L HA 0.328 4.660 4.340 -0.013 0.000 0.234 356 L C 0.355 177.269 176.870 0.073 0.000 1.192 356 L CA -0.353 54.526 54.840 0.065 0.000 0.984 356 L CB -0.428 41.646 42.059 0.025 0.000 1.232 356 L HN 0.624 nan 8.230 nan 0.000 0.465 357 F N 1.965 121.899 119.950 -0.027 0.000 2.484 357 F HA 0.399 4.927 4.527 0.001 0.000 0.360 357 F C 0.068 175.794 175.800 -0.124 0.000 1.101 357 F CA -0.106 57.836 58.000 -0.098 0.000 1.251 357 F CB 0.506 39.383 39.000 -0.206 0.000 1.132 357 F HN -0.156 nan 8.300 nan 0.000 0.570 358 I N 5.326 125.285 120.570 -1.019 0.000 2.500 358 I HA 0.168 4.330 4.170 -0.013 0.000 0.286 358 I C -0.227 175.302 176.117 -0.980 0.000 1.063 358 I CA -0.607 60.263 61.300 -0.716 0.000 1.062 358 I CB 1.737 39.520 38.000 -0.361 0.000 1.223 358 I HN 0.510 nan 8.210 nan 0.000 0.435 359 S N 4.568 119.878 115.700 -0.650 0.000 2.587 359 S HA 0.241 4.704 4.470 -0.013 0.000 0.260 359 S C 0.112 174.572 174.600 -0.232 0.000 1.353 359 S CA -0.370 57.624 58.200 -0.342 0.000 0.995 359 S CB 0.348 63.532 63.200 -0.028 0.000 0.912 359 S HN 0.568 nan 8.310 nan 0.000 0.568 360 N N 0.000 118.627 118.700 -0.121 0.000 1.763 360 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 360 N CA 0.000 52.998 53.050 -0.086 0.000 0.885 360 N CB 0.000 38.448 38.487 -0.065 0.000 1.341 360 N HN 0.000 nan 8.380 nan 0.000 0.667